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_D DATA FIRST_RESID 6 DATA SEQUENCE KLSPADKLKN ISSXLEEIVE DTTVPRNIRA AADNAKNALH NEEQELIVRS DATA SEQUENCE ATAIQYLDDI SEDPNXPIHT RTQIWGIVSE LETIK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.596 176.600 -0.006 0.000 0.988 6 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 6 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 7 L N 2.927 124.145 121.223 -0.008 0.000 2.418 7 L HA 0.447 4.787 4.340 0.000 0.000 0.274 7 L C 0.872 177.736 176.870 -0.009 0.000 1.135 7 L CA 0.405 55.239 54.840 -0.010 0.000 0.870 7 L CB 0.352 42.403 42.059 -0.013 0.000 1.154 7 L HN 0.929 nan 8.230 nan 0.000 0.462 8 S N 5.185 120.881 115.700 -0.007 0.000 2.585 8 S HA 0.391 4.861 4.470 0.000 0.000 0.273 8 S C -1.734 172.862 174.600 -0.007 0.000 1.339 8 S CA -0.822 57.375 58.200 -0.005 0.000 1.028 8 S CB 0.779 63.977 63.200 -0.003 0.000 0.906 8 S HN 0.619 nan 8.310 nan 0.000 0.528 9 P HA -0.161 nan 4.420 nan 0.000 0.215 9 P C 1.702 178.999 177.300 -0.005 0.000 1.163 9 P CA 2.285 65.381 63.100 -0.006 0.000 0.894 9 P CB -0.276 31.422 31.700 -0.004 0.000 0.791 10 A N -0.254 122.566 122.820 0.000 0.000 1.883 10 A HA -0.261 4.059 4.320 0.000 0.000 0.217 10 A C 1.968 179.554 177.584 0.002 0.000 1.186 10 A CA 2.431 54.471 52.037 0.005 0.000 0.624 10 A CB -1.608 17.398 19.000 0.009 0.000 0.822 10 A HN 0.126 nan 8.150 nan 0.000 0.444 11 D N -0.377 120.022 120.400 -0.001 0.000 2.144 11 D HA -0.112 4.528 4.640 0.000 0.000 0.199 11 D C 1.945 178.239 176.300 -0.010 0.000 0.984 11 D CA 1.433 55.430 54.000 -0.004 0.000 0.834 11 D CB -0.216 40.581 40.800 -0.006 0.000 0.955 11 D HN 0.529 nan 8.370 nan 0.000 0.465 12 K N 0.180 120.572 120.400 -0.013 0.000 1.985 12 K HA -0.045 4.275 4.320 0.000 0.000 0.210 12 K C 2.252 178.838 176.600 -0.023 0.000 1.047 12 K CA 0.692 56.966 56.287 -0.021 0.000 0.932 12 K CB -0.275 32.212 32.500 -0.023 0.000 0.716 12 K HN 0.115 nan 8.250 nan 0.000 0.439 13 L N 1.310 122.521 121.223 -0.019 0.000 2.081 13 L HA -0.248 4.092 4.340 0.000 0.000 0.212 13 L C 2.651 179.510 176.870 -0.018 0.000 1.080 13 L CA 1.418 56.243 54.840 -0.025 0.000 0.754 13 L CB -0.494 41.554 42.059 -0.019 0.000 0.893 13 L HN 0.287 nan 8.230 nan 0.000 0.433 14 K N 0.361 120.759 120.400 -0.003 0.000 2.026 14 K HA -0.216 4.104 4.320 0.000 0.000 0.208 14 K C 1.993 178.592 176.600 -0.002 0.000 1.048 14 K CA 1.498 57.790 56.287 0.007 0.000 0.929 14 K CB -0.107 32.399 32.500 0.010 0.000 0.713 14 K HN 0.306 nan 8.250 nan 0.000 0.439 15 N N 0.840 119.533 118.700 -0.011 0.000 2.058 15 N HA -0.173 4.567 4.740 0.000 0.000 0.191 15 N C 2.006 177.502 175.510 -0.024 0.000 1.037 15 N CA 1.620 54.659 53.050 -0.018 0.000 0.848 15 N CB -0.111 38.361 38.487 -0.024 0.000 1.021 15 N HN 0.160 nan 8.380 nan 0.000 0.422 16 I N 1.028 121.578 120.570 -0.032 0.000 2.151 16 I HA -0.282 3.888 4.170 0.000 0.000 0.243 16 I C 2.415 178.510 176.117 -0.037 0.000 1.080 16 I CA 1.061 62.337 61.300 -0.040 0.000 1.339 16 I CB -0.333 37.638 38.000 -0.048 0.000 1.039 16 I HN 0.110 nan 8.210 nan 0.000 0.409 17 S N -0.092 115.587 115.700 -0.036 0.000 2.370 17 S HA -0.148 4.322 4.470 0.000 0.000 0.226 17 S C 1.347 175.944 174.600 -0.005 0.000 1.033 17 S CA 1.029 59.212 58.200 -0.028 0.000 1.011 17 S CB -0.354 62.844 63.200 -0.002 0.000 0.852 17 S HN 0.515 nan 8.310 nan 0.000 0.457 21 E N 1.228 121.429 120.200 0.002 0.000 2.118 21 E HA -0.237 4.113 4.350 0.000 0.000 0.195 21 E C 1.598 178.205 176.600 0.012 0.000 0.992 21 E CA 1.542 57.947 56.400 0.008 0.000 0.804 21 E CB 0.177 29.884 29.700 0.012 0.000 0.741 21 E HN 0.436 nan 8.360 nan 0.000 0.458 22 E N 0.027 120.236 120.200 0.015 0.000 2.085 22 E HA -0.170 4.180 4.350 0.000 0.000 0.194 22 E C 2.146 178.766 176.600 0.034 0.000 0.994 22 E CA 1.118 57.533 56.400 0.025 0.000 0.801 22 E CB -0.058 29.660 29.700 0.029 0.000 0.743 22 E HN 0.247 nan 8.360 nan 0.000 0.453 23 I N -0.153 120.433 120.570 0.027 0.000 2.286 23 I HA -0.221 3.950 4.170 0.000 0.000 0.245 23 I C 2.239 178.368 176.117 0.019 0.000 1.104 23 I CA 0.481 61.797 61.300 0.027 0.000 1.397 23 I CB -0.150 37.857 38.000 0.012 0.000 1.072 23 I HN 0.032 nan 8.210 nan 0.000 0.417 24 V N 0.931 120.850 119.914 0.009 0.000 2.392 24 V HA -0.283 3.837 4.120 0.000 0.000 0.249 24 V C 2.040 178.140 176.094 0.010 0.000 1.059 24 V CA 1.944 64.246 62.300 0.004 0.000 1.051 24 V CB -0.663 31.159 31.823 -0.002 0.000 0.658 24 V HN 0.467 nan 8.190 nan 0.000 0.455 25 E N -0.931 119.279 120.200 0.016 0.000 2.474 25 E HA -0.013 4.338 4.350 0.000 0.000 0.194 25 E C 0.499 177.114 176.600 0.026 0.000 1.041 25 E CA -0.177 56.234 56.400 0.017 0.000 0.874 25 E CB 0.143 29.852 29.700 0.015 0.000 0.914 25 E HN 0.425 nan 8.360 nan 0.000 0.498 26 D N 0.736 121.159 120.400 0.038 0.000 2.344 26 D HA 0.011 4.651 4.640 0.000 0.000 0.253 26 D C 0.613 176.945 176.300 0.054 0.000 1.255 26 D CA 0.272 54.307 54.000 0.060 0.000 0.894 26 D CB 1.118 41.981 40.800 0.105 0.000 1.067 26 D HN -0.161 nan 8.370 nan 0.000 0.492 27 T N 1.759 116.338 114.554 0.042 0.000 2.881 27 T HA -0.148 4.202 4.350 0.000 0.000 0.270 27 T C 1.772 176.497 174.700 0.043 0.000 1.068 27 T CA 1.929 64.049 62.100 0.033 0.000 1.131 27 T CB -0.007 68.875 68.868 0.022 0.000 0.871 27 T HN 0.610 nan 8.240 nan 0.000 0.479 28 T N -0.577 114.017 114.554 0.065 0.000 3.118 28 T HA 0.150 4.500 4.350 0.000 0.000 0.260 28 T C 0.640 175.395 174.700 0.091 0.000 1.139 28 T CA -0.066 62.083 62.100 0.083 0.000 1.085 28 T CB -0.285 68.648 68.868 0.108 0.000 0.934 28 T HN 0.072 nan 8.240 nan 0.000 0.518 29 V N 3.240 123.198 119.914 0.074 0.000 2.439 29 V HA 0.374 4.494 4.120 0.000 0.000 0.282 29 V C -2.218 173.888 176.094 0.021 0.000 1.039 29 V CA -2.375 59.948 62.300 0.039 0.000 0.913 29 V CB 1.157 32.995 31.823 0.025 0.000 0.983 29 V HN 0.184 nan 8.190 nan 0.000 0.460 30 P HA 0.079 nan 4.420 nan 0.000 0.266 30 P C 0.784 178.089 177.300 0.007 0.000 1.193 30 P CA 0.067 63.172 63.100 0.009 0.000 0.770 30 P CB 0.599 32.301 31.700 0.004 0.000 0.836 31 R N 3.346 123.850 120.500 0.007 0.000 2.091 31 R HA -0.202 4.138 4.340 0.000 0.000 0.238 31 R C 1.810 178.112 176.300 0.003 0.000 1.136 31 R CA 1.956 58.059 56.100 0.006 0.000 0.959 31 R CB -0.402 29.901 30.300 0.006 0.000 0.856 31 R HN 0.589 nan 8.270 nan 0.000 0.437 32 N N 0.630 119.333 118.700 0.005 0.000 2.309 32 N HA -0.168 4.572 4.740 0.000 0.000 0.182 32 N C 1.715 177.228 175.510 0.006 0.000 1.018 32 N CA 1.369 54.424 53.050 0.007 0.000 0.876 32 N CB -0.310 38.184 38.487 0.012 0.000 0.972 32 N HN 0.366 nan 8.380 nan 0.000 0.434 33 I N 0.710 121.282 120.570 0.003 0.000 2.277 33 I HA -0.086 4.084 4.170 0.000 0.000 0.243 33 I C 2.628 178.742 176.117 -0.005 0.000 1.094 33 I CA 0.492 61.792 61.300 0.000 0.000 1.393 33 I CB -0.181 37.814 38.000 -0.008 0.000 1.078 33 I HN -0.018 nan 8.210 nan 0.000 0.417 34 R N 1.131 121.628 120.500 -0.005 0.000 2.113 34 R HA -0.226 4.114 4.340 0.000 0.000 0.244 34 R C 2.456 178.744 176.300 -0.019 0.000 1.142 34 R CA 1.879 57.975 56.100 -0.007 0.000 0.953 34 R CB -0.690 29.610 30.300 -0.000 0.000 0.860 34 R HN 0.393 nan 8.270 nan 0.000 0.438 35 A N 1.102 123.910 122.820 -0.020 0.000 1.902 35 A HA -0.120 4.200 4.320 0.000 0.000 0.217 35 A C 2.389 179.932 177.584 -0.069 0.000 1.181 35 A CA 1.710 53.725 52.037 -0.037 0.000 0.623 35 A CB -0.682 18.304 19.000 -0.023 0.000 0.818 35 A HN 0.437 nan 8.150 nan 0.000 0.443 36 A N -0.211 122.583 122.820 -0.043 0.000 1.933 36 A HA 0.170 4.490 4.320 0.000 0.000 0.218 36 A C 2.467 180.002 177.584 -0.082 0.000 1.175 36 A CA 1.987 53.996 52.037 -0.046 0.000 0.628 36 A CB -0.909 18.112 19.000 0.035 0.000 0.814 36 A HN 1.050 nan 8.150 nan 0.000 0.444 37 A N -0.348 122.442 122.820 -0.050 0.000 1.930 37 A HA -0.167 4.153 4.320 0.000 0.000 0.217 37 A C 1.894 179.431 177.584 -0.079 0.000 1.175 37 A CA 2.027 54.036 52.037 -0.046 0.000 0.627 37 A CB -0.510 18.476 19.000 -0.023 0.000 0.815 37 A HN 0.475 nan 8.150 nan 0.000 0.443 38 D N -0.118 120.229 120.400 -0.088 0.000 2.123 38 D HA -0.114 4.526 4.640 0.000 0.000 0.200 38 D C 1.697 177.899 176.300 -0.163 0.000 0.976 38 D CA 1.135 55.081 54.000 -0.090 0.000 0.831 38 D CB -0.209 40.552 40.800 -0.064 0.000 0.974 38 D HN 0.322 nan 8.370 nan 0.000 0.469 39 N N 0.573 119.103 118.700 -0.284 0.000 2.043 39 N HA -0.148 4.592 4.740 0.000 0.000 0.193 39 N C 1.769 176.931 175.510 -0.581 0.000 1.037 39 N CA 1.571 54.278 53.050 -0.572 0.000 0.851 39 N CB -0.724 37.159 38.487 -1.007 0.000 1.027 39 N HN 0.225 nan 8.380 nan 0.000 0.422 40 A N 1.411 123.993 122.820 -0.396 0.000 1.892 40 A HA -0.229 4.091 4.320 0.000 0.000 0.218 40 A C 2.192 179.710 177.584 -0.109 0.000 1.188 40 A CA 1.904 53.875 52.037 -0.111 0.000 0.631 40 A CB -0.668 18.329 19.000 -0.006 0.000 0.822 40 A HN 0.344 nan 8.150 nan 0.000 0.447 41 K N -0.628 119.699 120.400 -0.122 0.000 2.044 41 K HA -0.243 4.077 4.320 0.000 0.000 0.210 41 K C 1.815 178.300 176.600 -0.190 0.000 1.049 41 K CA 1.862 58.068 56.287 -0.135 0.000 0.927 41 K CB -0.246 32.218 32.500 -0.059 0.000 0.713 41 K HN 0.476 nan 8.250 nan 0.000 0.443 42 N N 0.667 119.319 118.700 -0.080 0.000 2.120 42 N HA -0.149 4.591 4.740 0.000 0.000 0.188 42 N C 1.649 177.156 175.510 -0.005 0.000 1.024 42 N CA 1.401 54.477 53.050 0.043 0.000 0.852 42 N CB -0.582 37.915 38.487 0.016 0.000 1.003 42 N HN 0.305 nan 8.380 nan 0.000 0.424 43 A N 1.201 123.999 122.820 -0.035 0.000 1.986 43 A HA -0.106 4.214 4.320 0.000 0.000 0.220 43 A C 2.181 179.751 177.584 -0.023 0.000 1.171 43 A CA 1.017 53.076 52.037 0.037 0.000 0.640 43 A CB -0.812 18.279 19.000 0.152 0.000 0.811 43 A HN 0.280 nan 8.150 nan 0.000 0.451 44 L N -1.578 119.559 121.223 -0.145 0.000 2.456 44 L HA -0.159 4.181 4.340 0.000 0.000 0.224 44 L C 2.070 178.822 176.870 -0.196 0.000 1.148 44 L CA 1.086 55.808 54.840 -0.196 0.000 0.825 44 L CB -0.492 41.402 42.059 -0.275 0.000 0.937 44 L HN 0.590 nan 8.230 nan 0.000 0.450 45 H N -1.760 117.315 119.070 0.009 0.000 2.486 45 H HA 0.075 4.631 4.556 -0.000 0.000 0.287 45 H C 0.497 175.830 175.328 0.008 0.000 1.010 45 H CA -0.287 55.764 56.048 0.005 0.000 1.324 45 H CB 0.267 30.028 29.762 -0.001 0.000 1.446 45 H HN 0.180 nan 8.280 nan 0.000 0.537 46 N N 2.301 121.073 118.700 0.121 0.000 2.394 46 N HA -0.044 4.696 4.740 0.000 0.000 0.288 46 N C 0.037 175.580 175.510 0.055 0.000 1.272 46 N CA 0.252 53.349 53.050 0.079 0.000 1.004 46 N CB 0.217 38.743 38.487 0.064 0.000 1.393 46 N HN 0.451 nan 8.380 nan 0.000 0.488 47 E N 0.436 120.667 120.200 0.051 0.000 2.533 47 E HA -0.165 4.185 4.350 0.000 0.000 0.201 47 E C 1.080 177.695 176.600 0.026 0.000 1.097 47 E CA 0.288 56.710 56.400 0.036 0.000 0.887 47 E CB 0.196 29.916 29.700 0.033 0.000 0.855 47 E HN 0.502 nan 8.360 nan 0.000 0.540 48 E N 1.065 121.281 120.200 0.026 0.000 2.072 48 E HA -0.111 4.239 4.350 0.000 0.000 0.191 48 E C 0.103 176.714 176.600 0.018 0.000 0.985 48 E CA 0.897 57.309 56.400 0.020 0.000 0.801 48 E CB 0.265 29.978 29.700 0.021 0.000 0.750 48 E HN 0.241 nan 8.360 nan 0.000 0.452 49 Q N 1.044 120.856 119.800 0.021 0.000 2.259 49 Q HA 0.217 4.557 4.340 0.000 0.000 0.249 49 Q C -0.476 175.532 176.000 0.014 0.000 0.914 49 Q CA -0.310 55.503 55.803 0.016 0.000 0.904 49 Q CB 1.406 30.155 28.738 0.018 0.000 1.213 49 Q HN 0.175 nan 8.270 nan 0.000 0.428 50 E N 1.536 121.742 120.200 0.010 0.000 2.392 50 E HA -0.006 4.344 4.350 0.000 0.000 0.256 50 E C 0.718 177.321 176.600 0.005 0.000 1.145 50 E CA -0.273 56.132 56.400 0.007 0.000 0.929 50 E CB 0.785 30.488 29.700 0.005 0.000 0.998 50 E HN 0.512 nan 8.360 nan 0.000 0.442 51 L N 1.220 122.445 121.223 0.003 0.000 2.021 51 L HA -0.270 4.070 4.340 0.000 0.000 0.215 51 L C 2.465 179.334 176.870 -0.002 0.000 1.074 51 L CA 1.611 56.452 54.840 0.000 0.000 0.760 51 L CB -0.489 41.569 42.059 -0.001 0.000 0.889 51 L HN 0.666 nan 8.230 nan 0.000 0.433 52 I N -3.908 116.661 120.570 -0.002 0.000 2.617 52 I HA -0.112 4.058 4.170 0.000 0.000 0.256 52 I C 2.232 178.347 176.117 -0.003 0.000 1.167 52 I CA 0.707 62.005 61.300 -0.003 0.000 1.469 52 I CB -0.354 37.644 38.000 -0.004 0.000 1.098 52 I HN -0.044 nan 8.210 nan 0.000 0.436 53 V N 1.813 121.726 119.914 -0.001 0.000 2.307 53 V HA -0.170 3.950 4.120 0.000 0.000 0.245 53 V C 2.839 178.935 176.094 0.004 0.000 1.045 53 V CA 1.791 64.091 62.300 -0.000 0.000 1.024 53 V CB -0.878 30.946 31.823 0.001 0.000 0.651 53 V HN 0.402 nan 8.190 nan 0.000 0.449 54 R N 0.147 120.651 120.500 0.006 0.000 2.091 54 R HA -0.149 4.191 4.340 0.000 0.000 0.238 54 R C 2.567 178.871 176.300 0.007 0.000 1.136 54 R CA 1.853 57.959 56.100 0.010 0.000 0.959 54 R CB -0.447 29.856 30.300 0.005 0.000 0.856 54 R HN 0.519 nan 8.270 nan 0.000 0.437 55 S N 0.652 116.351 115.700 -0.002 0.000 2.355 55 S HA -0.110 4.361 4.470 0.000 0.000 0.222 55 S C 2.091 176.693 174.600 0.003 0.000 1.031 55 S CA 1.132 59.329 58.200 -0.004 0.000 0.993 55 S CB -0.181 63.013 63.200 -0.010 0.000 0.859 55 S HN 0.466 nan 8.310 nan 0.000 0.453 56 A N 1.535 124.354 122.820 -0.000 0.000 1.940 56 A HA -0.121 4.199 4.320 0.000 0.000 0.219 56 A C 2.298 179.877 177.584 -0.009 0.000 1.176 56 A CA 2.022 54.056 52.037 -0.005 0.000 0.631 56 A CB -1.289 17.704 19.000 -0.011 0.000 0.814 56 A HN 0.489 nan 8.150 nan 0.000 0.446 57 T N 0.280 114.835 114.554 0.002 0.000 2.737 57 T HA 0.005 4.356 4.350 0.000 0.000 0.265 57 T C 2.281 177.030 174.700 0.082 0.000 1.038 57 T CA 1.571 63.674 62.100 0.005 0.000 1.144 57 T CB -0.515 68.377 68.868 0.040 0.000 0.866 57 T HN 0.603 nan 8.240 nan 0.000 0.434 58 A N 1.347 124.237 122.820 0.116 0.000 1.883 58 A HA -0.066 4.255 4.320 0.000 0.000 0.217 58 A C 2.310 179.968 177.584 0.123 0.000 1.186 58 A CA 1.361 53.492 52.037 0.156 0.000 0.624 58 A CB -0.933 18.099 19.000 0.053 0.000 0.822 58 A HN 0.524 nan 8.150 nan 0.000 0.444 59 I N -0.871 119.732 120.570 0.055 0.000 2.194 59 I HA -0.338 3.832 4.170 0.000 0.000 0.246 59 I C 2.789 178.924 176.117 0.030 0.000 1.093 59 I CA 1.947 63.269 61.300 0.037 0.000 1.355 59 I CB -0.362 37.648 38.000 0.015 0.000 1.046 59 I HN 0.438 nan 8.210 nan 0.000 0.413 60 Q N 0.529 120.320 119.800 -0.015 0.000 2.061 60 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 60 Q C 2.093 178.045 176.000 -0.079 0.000 0.984 60 Q CA 2.125 57.874 55.803 -0.090 0.000 0.846 60 Q CB -0.439 28.178 28.738 -0.202 0.000 0.902 60 Q HN 0.474 nan 8.270 nan 0.000 0.421 61 Y N -0.106 120.192 120.300 -0.003 0.000 2.165 61 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 61 Y C 1.969 177.869 175.900 -0.000 0.000 1.155 61 Y CA 1.389 59.487 58.100 -0.002 0.000 1.164 61 Y CB -0.243 38.214 38.460 -0.005 0.000 0.978 61 Y HN 0.134 nan 8.280 nan 0.000 0.513 62 L N -0.871 120.450 121.223 0.162 0.000 2.109 62 L HA -0.170 4.170 4.340 0.000 0.000 0.207 62 L C 1.855 178.765 176.870 0.066 0.000 1.086 62 L CA 1.087 55.984 54.840 0.095 0.000 0.760 62 L CB -0.454 41.649 42.059 0.074 0.000 0.910 62 L HN 0.097 nan 8.230 nan 0.000 0.437 63 D N 0.206 120.635 120.400 0.049 0.000 2.117 63 D HA -0.164 4.476 4.640 0.000 0.000 0.198 63 D C 1.726 178.040 176.300 0.024 0.000 0.982 63 D CA 1.138 55.157 54.000 0.031 0.000 0.828 63 D CB -0.168 40.641 40.800 0.015 0.000 0.967 63 D HN 0.242 nan 8.370 nan 0.000 0.464 64 D N -0.183 120.230 120.400 0.021 0.000 2.219 64 D HA -0.094 4.546 4.640 0.000 0.000 0.205 64 D C 1.889 178.209 176.300 0.033 0.000 0.970 64 D CA 0.287 54.298 54.000 0.018 0.000 0.851 64 D CB -0.023 40.782 40.800 0.009 0.000 0.943 64 D HN 0.190 nan 8.370 nan 0.000 0.488 65 I N 0.281 120.880 120.570 0.048 0.000 3.030 65 I HA -0.094 4.076 4.170 0.000 0.000 0.270 65 I C 1.839 177.971 176.117 0.025 0.000 1.211 65 I CA 0.425 61.750 61.300 0.041 0.000 1.479 65 I CB -0.202 37.828 38.000 0.050 0.000 1.105 65 I HN -0.107 nan 8.210 nan 0.000 0.447 66 S N -0.359 115.358 115.700 0.027 0.000 2.571 66 S HA -0.164 4.306 4.470 0.000 0.000 0.245 66 S C 1.681 176.287 174.600 0.010 0.000 0.976 66 S CA 1.329 59.541 58.200 0.020 0.000 0.954 66 S CB -0.415 62.802 63.200 0.029 0.000 0.756 66 S HN 0.471 nan 8.310 nan 0.000 0.535 67 E N 1.266 121.473 120.200 0.010 0.000 2.481 67 E HA 0.228 4.578 4.350 0.000 0.000 0.198 67 E C -0.138 176.464 176.600 0.004 0.000 1.027 67 E CA -0.223 56.180 56.400 0.005 0.000 0.900 67 E CB 0.036 29.739 29.700 0.005 0.000 0.993 67 E HN 0.545 nan 8.360 nan 0.000 0.482 68 D N 0.806 121.208 120.400 0.005 0.000 2.425 68 D HA -0.031 4.609 4.640 0.000 0.000 0.247 68 D C -1.349 174.951 176.300 -0.002 0.000 1.147 68 D CA -1.025 52.977 54.000 0.003 0.000 0.879 68 D CB 1.351 42.153 40.800 0.003 0.000 1.179 68 D HN 0.074 nan 8.370 nan 0.000 0.456 69 P HA -0.019 nan 4.420 nan 0.000 0.233 69 P C -0.087 177.211 177.300 -0.003 0.000 1.167 69 P CA 0.372 63.471 63.100 -0.002 0.000 0.770 69 P CB 0.551 32.251 31.700 -0.001 0.000 0.837 73 I N 0.564 121.120 120.570 -0.024 0.000 2.091 73 I HA -0.362 3.809 4.170 0.000 0.000 0.240 73 I C 2.523 178.650 176.117 0.017 0.000 1.046 73 I CA 2.072 63.379 61.300 0.013 0.000 1.306 73 I CB -0.436 37.603 38.000 0.064 0.000 1.018 73 I HN 0.656 nan 8.210 nan 0.000 0.404 74 H N -0.050 119.038 119.070 0.029 0.000 2.389 74 H HA -0.080 4.476 4.556 0.000 0.000 0.299 74 H C 2.010 177.368 175.328 0.050 0.000 1.081 74 H CA 1.885 57.956 56.048 0.040 0.000 1.345 74 H CB -1.198 28.583 29.762 0.031 0.000 1.393 74 H HN 0.277 nan 8.280 nan 0.000 0.520 75 T N 1.171 115.410 114.554 -0.525 0.000 2.821 75 T HA -0.082 4.268 4.350 0.000 0.000 0.267 75 T C 2.136 176.789 174.700 -0.078 0.000 1.046 75 T CA 1.209 63.135 62.100 -0.291 0.000 1.139 75 T CB -0.102 68.558 68.868 -0.347 0.000 0.871 75 T HN 0.334 nan 8.240 nan 0.000 0.454 76 R N 0.648 121.113 120.500 -0.059 0.000 2.091 76 R HA -0.126 4.214 4.340 0.000 0.000 0.238 76 R C 2.422 178.785 176.300 0.105 0.000 1.136 76 R CA 1.782 57.892 56.100 0.016 0.000 0.959 76 R CB -0.496 29.800 30.300 -0.006 0.000 0.856 76 R HN 0.307 nan 8.270 nan 0.000 0.437 77 T N 0.677 115.301 114.554 0.118 0.000 2.746 77 T HA -0.154 4.196 4.350 0.000 0.000 0.267 77 T C 1.747 176.606 174.700 0.266 0.000 1.039 77 T CA 1.386 63.634 62.100 0.247 0.000 1.142 77 T CB -0.136 68.852 68.868 0.200 0.000 0.866 77 T HN 0.401 nan 8.240 nan 0.000 0.444 78 Q N 0.235 120.122 119.800 0.145 0.000 2.050 78 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 78 Q C 2.383 178.425 176.000 0.070 0.000 0.980 78 Q CA 1.267 57.125 55.803 0.092 0.000 0.840 78 Q CB -0.359 28.419 28.738 0.068 0.000 0.898 78 Q HN 0.494 nan 8.270 nan 0.000 0.424 79 I N -0.388 120.231 120.570 0.082 0.000 2.286 79 I HA -0.263 3.907 4.170 0.000 0.000 0.248 79 I C 2.148 178.338 176.117 0.121 0.000 1.115 79 I CA 1.093 62.439 61.300 0.076 0.000 1.392 79 I CB -0.275 37.766 38.000 0.069 0.000 1.065 79 I HN 0.428 nan 8.210 nan 0.000 0.418 80 W N 1.868 123.166 121.300 -0.004 0.000 2.358 80 W HA -0.099 4.561 4.660 -0.000 0.000 0.303 80 W C 2.280 178.800 176.519 0.001 0.000 1.208 80 W CA 1.466 58.810 57.345 -0.001 0.000 1.274 80 W CB -0.903 28.557 29.460 -0.001 0.000 1.138 80 W HN 0.037 nan 8.180 nan 0.000 0.515 81 G N 1.186 109.802 108.800 -0.306 0.000 2.459 81 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 81 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 81 G C 1.583 176.319 174.900 -0.274 0.000 1.183 81 G CA 1.740 46.565 45.100 -0.458 0.000 0.776 81 G HN 0.372 nan 8.290 nan 0.000 0.552 82 I N 0.215 120.704 120.570 -0.135 0.000 2.118 82 I HA -0.208 3.962 4.170 0.000 0.000 0.241 82 I C 2.843 178.912 176.117 -0.080 0.000 1.070 82 I CA 0.820 62.069 61.300 -0.084 0.000 1.327 82 I CB -0.405 37.573 38.000 -0.037 0.000 1.034 82 I HN 0.048 nan 8.210 nan 0.000 0.405 83 V N 0.143 120.023 119.914 -0.056 0.000 2.287 83 V HA -0.303 3.817 4.120 0.000 0.000 0.248 83 V C 2.544 178.598 176.094 -0.067 0.000 1.053 83 V CA 2.285 64.568 62.300 -0.029 0.000 1.027 83 V CB -0.643 31.200 31.823 0.033 0.000 0.646 83 V HN 0.397 nan 8.190 nan 0.000 0.447 84 S N -0.486 115.121 115.700 -0.156 0.000 2.365 84 S HA -0.294 4.177 4.470 0.000 0.000 0.225 84 S C 1.915 176.432 174.600 -0.138 0.000 1.039 84 S CA 2.037 60.125 58.200 -0.187 0.000 1.033 84 S CB -0.354 62.595 63.200 -0.419 0.000 0.887 84 S HN 0.710 nan 8.310 nan 0.000 0.447 85 E N 0.701 120.812 120.200 -0.149 0.000 2.072 85 E HA -0.049 4.301 4.350 0.000 0.000 0.191 85 E C 2.103 178.663 176.600 -0.067 0.000 0.985 85 E CA 0.773 57.111 56.400 -0.104 0.000 0.801 85 E CB -0.277 29.361 29.700 -0.103 0.000 0.750 85 E HN 0.385 nan 8.360 nan 0.000 0.452 86 L N 1.044 122.232 121.223 -0.058 0.000 2.127 86 L HA -0.219 4.121 4.340 0.000 0.000 0.211 86 L C 1.981 178.834 176.870 -0.028 0.000 1.089 86 L CA 1.220 56.038 54.840 -0.037 0.000 0.757 86 L CB -0.236 41.807 42.059 -0.026 0.000 0.899 86 L HN 0.132 nan 8.230 nan 0.000 0.434 87 E N -1.052 119.130 120.200 -0.029 0.000 2.516 87 E HA -0.125 4.225 4.350 0.000 0.000 0.199 87 E C 1.773 178.361 176.600 -0.019 0.000 1.069 87 E CA 1.146 57.536 56.400 -0.018 0.000 0.876 87 E CB 0.079 29.774 29.700 -0.009 0.000 0.843 87 E HN 0.565 nan 8.360 nan 0.000 0.530 88 T N -1.746 112.791 114.554 -0.028 0.000 3.065 88 T HA 0.136 4.486 4.350 0.000 0.000 0.252 88 T C 0.806 175.494 174.700 -0.020 0.000 1.099 88 T CA -0.260 61.825 62.100 -0.025 0.000 1.063 88 T CB -0.124 68.724 68.868 -0.033 0.000 0.948 88 T HN -0.071 nan 8.240 nan 0.000 0.506 89 I N 2.212 122.770 120.570 -0.020 0.000 2.471 89 I HA 0.342 4.512 4.170 0.000 0.000 0.294 89 I C 0.316 176.426 176.117 -0.011 0.000 1.123 89 I CA 0.147 61.437 61.300 -0.016 0.000 1.336 89 I CB 0.110 38.100 38.000 -0.018 0.000 1.430 89 I HN 0.159 nan 8.210 nan 0.000 0.533 90 K N 0.000 120.394 120.400 -0.009 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 90 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543