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 2qyw_1_A DATA FIRST_RESID 2 DATA SEQUENCE AASAASSEHF EKLHEIFRGL LEDLQGVPER LLGTAGTEEK KKLVRDFDEK DATA SEQUENCE QQEANETLAE XEEELRYAPL TFRNPXXSKL RNYRKDLAKL HREVR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 A N 1.183 123.995 122.820 -0.012 0.000 1.908 3 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 3 A C 2.414 179.989 177.584 -0.014 0.000 1.181 3 A CA 2.950 54.979 52.037 -0.013 0.000 0.627 3 A CB -0.878 18.114 19.000 -0.014 0.000 0.818 3 A HN 1.558 nan 8.150 nan 0.000 0.445 4 S N -0.421 115.266 115.700 -0.021 0.000 2.436 4 S HA 0.226 4.695 4.470 -0.001 0.000 0.228 4 S C 2.040 176.616 174.600 -0.039 0.000 1.014 4 S CA 1.077 59.255 58.200 -0.035 0.000 0.950 4 S CB -0.461 62.712 63.200 -0.043 0.000 0.784 4 S HN 0.847 nan 8.310 nan 0.000 0.504 5 A N 2.172 124.977 122.820 -0.024 0.000 1.898 5 A HA 0.350 4.669 4.320 -0.001 0.000 0.216 5 A C 2.549 180.136 177.584 0.004 0.000 1.181 5 A CA 1.617 53.645 52.037 -0.015 0.000 0.620 5 A CB -1.499 17.497 19.000 -0.008 0.000 0.819 5 A HN 0.858 nan 8.150 nan 0.000 0.442 6 A N -0.274 122.551 122.820 0.008 0.000 1.902 6 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 6 A C 2.430 180.048 177.584 0.056 0.000 1.181 6 A CA 2.119 54.171 52.037 0.025 0.000 0.623 6 A CB -0.855 18.148 19.000 0.004 0.000 0.818 6 A HN 0.481 nan 8.150 nan 0.000 0.443 7 S N -0.228 115.494 115.700 0.038 0.000 2.368 7 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 7 S C 2.311 176.970 174.600 0.099 0.000 1.030 7 S CA 1.490 59.738 58.200 0.080 0.000 0.999 7 S CB -0.488 62.728 63.200 0.026 0.000 0.844 7 S HN 0.742 nan 8.310 nan 0.000 0.459 8 S N 1.611 117.312 115.700 0.002 0.000 2.348 8 S HA -0.192 4.277 4.470 -0.001 0.000 0.221 8 S C 1.805 176.458 174.600 0.088 0.000 1.033 8 S CA 1.461 59.639 58.200 -0.037 0.000 1.010 8 S CB -0.452 62.687 63.200 -0.103 0.000 0.891 8 S HN 0.569 nan 8.310 nan 0.000 0.442 9 E N -0.487 119.765 120.200 0.087 0.000 2.097 9 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 9 E C 2.063 178.758 176.600 0.158 0.000 1.000 9 E CA 1.644 58.107 56.400 0.105 0.000 0.804 9 E CB -0.350 29.397 29.700 0.078 0.000 0.740 9 E HN 0.787 nan 8.360 nan 0.000 0.454 10 H N -0.175 118.948 119.070 0.088 0.000 2.326 10 H HA -0.136 4.420 4.556 -0.001 0.000 0.301 10 H C 1.772 177.187 175.328 0.145 0.000 1.081 10 H CA 1.640 57.745 56.048 0.097 0.000 1.334 10 H CB -0.299 29.516 29.762 0.087 0.000 1.385 10 H HN 0.162 nan 8.280 nan 0.000 0.504 11 F N 1.281 121.222 119.950 -0.016 0.000 2.134 11 F HA -0.108 4.419 4.527 0.000 0.000 0.299 11 F C 2.556 178.384 175.800 0.047 0.000 1.097 11 F CA 1.849 59.832 58.000 -0.029 0.000 1.264 11 F CB -0.301 38.751 39.000 0.087 0.000 1.001 11 F HN 0.322 nan 8.300 nan 0.000 0.479 12 E N 0.371 120.729 120.200 0.263 0.000 2.070 12 E HA -0.288 4.061 4.350 -0.001 0.000 0.197 12 E C 2.214 178.838 176.600 0.041 0.000 1.004 12 E CA 1.744 58.257 56.400 0.189 0.000 0.805 12 E CB -0.089 29.708 29.700 0.162 0.000 0.744 12 E HN 0.425 nan 8.360 nan 0.000 0.451 13 K N 0.127 120.520 120.400 -0.011 0.000 2.009 13 K HA -0.163 4.156 4.320 -0.001 0.000 0.210 13 K C 2.377 178.918 176.600 -0.098 0.000 1.049 13 K CA 1.319 57.580 56.287 -0.043 0.000 0.929 13 K CB -0.267 32.218 32.500 -0.025 0.000 0.714 13 K HN 0.214 nan 8.250 nan 0.000 0.440 14 L N -0.024 121.066 121.223 -0.222 0.000 2.013 14 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 14 L C 2.650 179.442 176.870 -0.130 0.000 1.073 14 L CA 1.584 56.281 54.840 -0.238 0.000 0.753 14 L CB -0.596 41.206 42.059 -0.428 0.000 0.890 14 L HN 0.402 nan 8.230 nan 0.000 0.432 15 H N -0.465 118.417 119.070 -0.314 0.000 2.353 15 H HA -0.166 4.389 4.556 -0.002 0.000 0.300 15 H C 2.155 177.473 175.328 -0.016 0.000 1.090 15 H CA 1.119 57.070 56.048 -0.162 0.000 1.327 15 H CB 0.454 30.143 29.762 -0.121 0.000 1.383 15 H HN 0.253 nan 8.280 nan 0.000 0.508 16 E N 0.741 120.950 120.200 0.014 0.000 2.106 16 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 16 E C 2.445 179.022 176.600 -0.039 0.000 0.984 16 E CA 0.643 57.015 56.400 -0.046 0.000 0.806 16 E CB -0.141 29.529 29.700 -0.050 0.000 0.750 16 E HN 0.618 nan 8.360 nan 0.000 0.458 17 I N 0.470 121.023 120.570 -0.027 0.000 2.163 17 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 17 I C 2.329 178.400 176.117 -0.076 0.000 1.085 17 I CA 1.074 62.346 61.300 -0.046 0.000 1.347 17 I CB -0.311 37.668 38.000 -0.035 0.000 1.044 17 I HN 0.006 nan 8.210 nan 0.000 0.408 18 F N 1.985 121.858 119.950 -0.129 0.000 2.069 18 F HA -0.241 4.287 4.527 0.002 0.000 0.298 18 F C 2.677 178.351 175.800 -0.211 0.000 1.113 18 F CA 1.647 59.541 58.000 -0.177 0.000 1.214 18 F CB -0.294 38.574 39.000 -0.220 0.000 0.978 18 F HN -0.113 nan 8.300 nan 0.000 0.474 19 R N 0.646 121.009 120.500 -0.228 0.000 2.091 19 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 19 R C 2.542 178.669 176.300 -0.288 0.000 1.136 19 R CA 1.200 57.137 56.100 -0.272 0.000 0.959 19 R CB -1.923 28.325 30.300 -0.087 0.000 0.856 19 R HN 0.511 nan 8.270 nan 0.000 0.437 20 G N 1.090 109.759 108.800 -0.218 0.000 2.446 20 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 20 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 20 G C 1.651 176.412 174.900 -0.232 0.000 1.168 20 G CA 0.482 45.476 45.100 -0.177 0.000 0.771 20 G HN 0.219 nan 8.290 nan 0.000 0.551 21 L N -0.183 120.845 121.223 -0.325 0.000 2.046 21 L HA 0.032 4.372 4.340 -0.001 0.000 0.208 21 L C 2.781 179.407 176.870 -0.406 0.000 1.077 21 L CA 0.470 55.101 54.840 -0.349 0.000 0.747 21 L CB -0.353 41.477 42.059 -0.382 0.000 0.896 21 L HN 0.184 nan 8.230 nan 0.000 0.432 22 L N -0.237 120.623 121.223 -0.606 0.000 2.046 22 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 22 L C 2.544 179.278 176.870 -0.226 0.000 1.077 22 L CA 1.487 56.041 54.840 -0.476 0.000 0.747 22 L CB -0.129 41.573 42.059 -0.595 0.000 0.896 22 L HN 0.323 nan 8.230 nan 0.000 0.432 23 E N -0.150 119.934 120.200 -0.194 0.000 2.058 23 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 23 E C 1.753 178.309 176.600 -0.073 0.000 0.997 23 E CA 1.656 57.995 56.400 -0.102 0.000 0.801 23 E CB -0.051 29.595 29.700 -0.090 0.000 0.746 23 E HN 0.530 nan 8.360 nan 0.000 0.450 24 D N 0.611 120.954 120.400 -0.094 0.000 2.104 24 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 24 D C 2.103 178.392 176.300 -0.018 0.000 0.994 24 D CA 0.913 54.878 54.000 -0.058 0.000 0.830 24 D CB -0.267 40.486 40.800 -0.078 0.000 0.959 24 D HN 0.166 nan 8.370 nan 0.000 0.452 25 L N 0.487 121.678 121.223 -0.054 0.000 2.083 25 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 25 L C 2.550 179.509 176.870 0.147 0.000 1.083 25 L CA 1.075 55.935 54.840 0.034 0.000 0.752 25 L CB -0.381 41.602 42.059 -0.127 0.000 0.899 25 L HN 0.005 nan 8.230 nan 0.000 0.433 26 Q N -0.410 119.425 119.800 0.058 0.000 2.234 26 Q HA -0.167 4.173 4.340 -0.001 0.000 0.206 26 Q C 2.167 178.200 176.000 0.054 0.000 0.980 26 Q CA 1.363 57.203 55.803 0.063 0.000 0.869 26 Q CB -0.288 28.467 28.738 0.029 0.000 0.912 26 Q HN 0.615 nan 8.270 nan 0.000 0.436 27 G N -0.645 108.182 108.800 0.044 0.000 2.623 27 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.214 27 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.214 27 G C 1.381 176.301 174.900 0.033 0.000 1.138 27 G CA 0.118 45.236 45.100 0.030 0.000 0.794 27 G HN 0.156 nan 8.290 nan 0.000 0.535 28 V N 1.941 121.897 119.914 0.070 0.000 2.287 28 V HA -0.131 3.988 4.120 -0.001 0.000 0.248 28 V C 0.502 176.568 176.094 -0.047 0.000 1.053 28 V CA 2.289 64.612 62.300 0.039 0.000 1.027 28 V CB -1.009 30.900 31.823 0.143 0.000 0.646 28 V HN 0.258 nan 8.190 nan 0.000 0.447 29 P HA -0.201 nan 4.420 nan 0.000 0.214 29 P C 1.663 178.931 177.300 -0.053 0.000 1.169 29 P CA 1.632 64.680 63.100 -0.087 0.000 0.908 29 P CB -0.057 31.604 31.700 -0.065 0.000 0.791 30 E N -0.733 119.451 120.200 -0.028 0.000 2.130 30 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 30 E C 2.034 178.622 176.600 -0.021 0.000 0.998 30 E CA 1.000 57.388 56.400 -0.020 0.000 0.806 30 E CB -0.270 29.424 29.700 -0.009 0.000 0.738 30 E HN 0.213 nan 8.360 nan 0.000 0.459 31 R N -0.088 120.401 120.500 -0.019 0.000 2.307 31 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 31 R C 2.035 178.319 176.300 -0.028 0.000 1.000 31 R CA 0.219 56.309 56.100 -0.017 0.000 1.023 31 R CB 0.165 30.462 30.300 -0.006 0.000 0.908 31 R HN 0.184 nan 8.270 nan 0.000 0.473 32 L N -0.164 121.032 121.223 -0.045 0.000 2.298 32 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 32 L C 2.010 178.852 176.870 -0.046 0.000 1.084 32 L CA 0.430 55.236 54.840 -0.057 0.000 0.816 32 L CB -0.027 41.976 42.059 -0.094 0.000 0.967 32 L HN 0.216 nan 8.230 nan 0.000 0.460 33 L N -0.258 120.940 121.223 -0.041 0.000 2.042 33 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 33 L C 2.343 179.198 176.870 -0.025 0.000 1.076 33 L CA 1.611 56.432 54.840 -0.032 0.000 0.749 33 L CB -0.671 41.371 42.059 -0.027 0.000 0.893 33 L HN 0.328 nan 8.230 nan 0.000 0.432 34 G N -1.762 107.025 108.800 -0.022 0.000 2.650 34 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.214 34 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.214 34 G C 0.613 175.502 174.900 -0.017 0.000 1.136 34 G CA 0.154 45.244 45.100 -0.017 0.000 0.789 34 G HN 0.251 nan 8.290 nan 0.000 0.536 35 T N 1.794 116.335 114.554 -0.021 0.000 2.875 35 T HA 0.545 4.894 4.350 -0.001 0.000 0.307 35 T C 0.202 174.890 174.700 -0.020 0.000 1.013 35 T CA -0.129 61.959 62.100 -0.019 0.000 0.970 35 T CB 1.222 70.078 68.868 -0.022 0.000 0.986 35 T HN 0.214 nan 8.240 nan 0.000 0.536 36 A N 3.275 126.085 122.820 -0.016 0.000 2.774 36 A HA 0.752 5.071 4.320 -0.001 0.000 0.326 36 A C 0.766 178.342 177.584 -0.013 0.000 1.478 36 A CA -0.494 51.534 52.037 -0.015 0.000 1.099 36 A CB -0.113 18.879 19.000 -0.013 0.000 1.148 36 A HN 0.881 nan 8.150 nan 0.000 0.519 37 G N -0.434 108.358 108.800 -0.014 0.000 2.782 37 G HA2 0.533 4.492 3.960 -0.001 0.000 0.304 37 G HA3 0.533 4.492 3.960 -0.001 0.000 0.304 37 G C 0.095 174.988 174.900 -0.011 0.000 1.315 37 G CA 0.570 45.663 45.100 -0.011 0.000 0.791 37 G HN 0.513 nan 8.290 nan 0.000 0.519 38 T N -1.407 113.141 114.554 -0.009 0.000 3.166 38 T HA 0.174 4.523 4.350 -0.001 0.000 0.182 38 T C 1.465 176.160 174.700 -0.008 0.000 0.810 38 T CA 0.916 63.010 62.100 -0.009 0.000 1.441 38 T CB -0.114 68.750 68.868 -0.007 0.000 2.201 38 T HN 0.253 nan 8.240 nan 0.000 0.414 39 E N 1.169 121.366 120.200 -0.006 0.000 2.516 39 E HA 0.093 4.442 4.350 -0.001 0.000 0.199 39 E C 1.792 178.390 176.600 -0.003 0.000 1.069 39 E CA 0.360 56.758 56.400 -0.004 0.000 0.876 39 E CB -0.043 29.656 29.700 -0.002 0.000 0.843 39 E HN 0.599 nan 8.360 nan 0.000 0.530 40 E N 0.289 120.486 120.200 -0.005 0.000 2.046 40 E HA -0.151 4.198 4.350 -0.001 0.000 0.190 40 E C 1.776 178.371 176.600 -0.008 0.000 0.982 40 E CA 0.874 57.270 56.400 -0.005 0.000 0.800 40 E CB 0.135 29.831 29.700 -0.006 0.000 0.756 40 E HN 0.029 nan 8.360 nan 0.000 0.449 41 K N 0.577 120.969 120.400 -0.013 0.000 2.097 41 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 41 K C 1.922 178.511 176.600 -0.019 0.000 1.050 41 K CA 1.139 57.414 56.287 -0.021 0.000 0.938 41 K CB 0.121 32.605 32.500 -0.028 0.000 0.718 41 K HN -0.037 nan 8.250 nan 0.000 0.442 42 K N 0.480 120.873 120.400 -0.012 0.000 2.147 42 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 42 K C 2.114 178.718 176.600 0.005 0.000 1.049 42 K CA 0.852 57.135 56.287 -0.006 0.000 0.936 42 K CB 0.036 32.534 32.500 -0.003 0.000 0.722 42 K HN -0.000 nan 8.250 nan 0.000 0.446 43 K N 1.451 121.854 120.400 0.006 0.000 2.103 43 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 43 K C 2.000 178.613 176.600 0.023 0.000 1.052 43 K CA 0.735 57.030 56.287 0.014 0.000 0.945 43 K CB -0.058 32.447 32.500 0.009 0.000 0.722 43 K HN 0.159 nan 8.250 nan 0.000 0.443 44 L N 1.070 122.302 121.223 0.015 0.000 2.046 44 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 44 L C 2.282 179.185 176.870 0.054 0.000 1.077 44 L CA 1.097 55.952 54.840 0.025 0.000 0.747 44 L CB -0.197 41.862 42.059 -0.001 0.000 0.896 44 L HN -0.017 nan 8.230 nan 0.000 0.432 45 V N -0.510 119.420 119.914 0.027 0.000 2.427 45 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 45 V C 2.554 178.716 176.094 0.113 0.000 1.051 45 V CA 1.400 63.728 62.300 0.047 0.000 1.048 45 V CB -0.618 31.193 31.823 -0.020 0.000 0.666 45 V HN 0.425 nan 8.190 nan 0.000 0.456 46 R N -0.073 120.470 120.500 0.072 0.000 2.092 46 R HA -0.154 4.186 4.340 -0.001 0.000 0.231 46 R C 2.055 178.399 176.300 0.073 0.000 1.119 46 R CA 1.777 57.917 56.100 0.067 0.000 0.970 46 R CB -0.334 29.990 30.300 0.040 0.000 0.864 46 R HN 0.514 nan 8.270 nan 0.000 0.440 47 D N -0.009 120.436 120.400 0.075 0.000 2.117 47 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 47 D C 1.446 177.797 176.300 0.084 0.000 0.987 47 D CA 1.004 55.042 54.000 0.064 0.000 0.829 47 D CB -0.208 40.626 40.800 0.056 0.000 0.961 47 D HN 0.085 nan 8.370 nan 0.000 0.460 48 F N 1.453 121.397 119.950 -0.011 0.000 2.095 48 F HA -0.209 4.314 4.527 -0.007 0.000 0.298 48 F C 1.768 177.574 175.800 0.009 0.000 1.104 48 F CA 1.466 59.461 58.000 -0.009 0.000 1.232 48 F CB -0.035 38.955 39.000 -0.016 0.000 0.987 48 F HN -0.166 nan 8.300 nan 0.000 0.475 49 D N 0.232 120.712 120.400 0.134 0.000 2.144 49 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 49 D C 2.181 178.466 176.300 -0.025 0.000 0.978 49 D CA 1.344 55.380 54.000 0.060 0.000 0.833 49 D CB -0.349 40.527 40.800 0.127 0.000 0.961 49 D HN 0.510 nan 8.370 nan 0.000 0.470 50 E N 0.566 120.757 120.200 -0.015 0.000 2.051 50 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 50 E C 1.973 178.531 176.600 -0.071 0.000 0.991 50 E CA 0.822 57.204 56.400 -0.029 0.000 0.799 50 E CB 0.105 29.798 29.700 -0.011 0.000 0.748 50 E HN 0.220 nan 8.360 nan 0.000 0.449 51 K N 0.449 120.782 120.400 -0.112 0.000 2.217 51 K HA -0.157 4.163 4.320 -0.001 0.000 0.202 51 K C 2.183 178.662 176.600 -0.202 0.000 1.051 51 K CA 0.739 56.936 56.287 -0.149 0.000 0.952 51 K CB -0.017 32.388 32.500 -0.160 0.000 0.736 51 K HN 0.112 nan 8.250 nan 0.000 0.453 52 Q N 1.222 120.858 119.800 -0.273 0.000 2.137 52 Q HA -0.165 4.174 4.340 -0.001 0.000 0.198 52 Q C 2.193 178.122 176.000 -0.117 0.000 0.960 52 Q CA 1.077 56.718 55.803 -0.270 0.000 0.847 52 Q CB 0.191 28.698 28.738 -0.384 0.000 0.915 52 Q HN 0.268 nan 8.270 nan 0.000 0.448 53 Q N 0.344 120.094 119.800 -0.083 0.000 2.061 53 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 53 Q C 1.596 177.579 176.000 -0.028 0.000 0.984 53 Q CA 1.943 57.724 55.803 -0.037 0.000 0.846 53 Q CB 0.078 28.802 28.738 -0.023 0.000 0.902 53 Q HN 0.467 nan 8.270 nan 0.000 0.421 54 E N -0.137 120.037 120.200 -0.043 0.000 2.110 54 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 54 E C 1.882 178.477 176.600 -0.008 0.000 0.988 54 E CA 0.914 57.296 56.400 -0.030 0.000 0.804 54 E CB -0.133 29.539 29.700 -0.047 0.000 0.745 54 E HN 0.467 nan 8.360 nan 0.000 0.458 55 A N 1.632 124.434 122.820 -0.029 0.000 1.930 55 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 55 A C 1.900 179.600 177.584 0.193 0.000 1.175 55 A CA 1.271 53.343 52.037 0.058 0.000 0.627 55 A CB -0.346 18.603 19.000 -0.085 0.000 0.815 55 A HN 0.133 nan 8.150 nan 0.000 0.443 56 N N -0.184 118.567 118.700 0.086 0.000 2.188 56 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 56 N C 1.645 177.174 175.510 0.032 0.000 1.018 56 N CA 1.430 54.513 53.050 0.056 0.000 0.858 56 N CB -0.319 38.178 38.487 0.017 0.000 0.989 56 N HN 0.648 nan 8.380 nan 0.000 0.426 57 E N 0.117 120.333 120.200 0.026 0.000 2.085 57 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 57 E C 1.731 178.346 176.600 0.023 0.000 0.994 57 E CA 1.565 57.977 56.400 0.020 0.000 0.801 57 E CB -0.059 29.650 29.700 0.015 0.000 0.743 57 E HN 0.337 nan 8.360 nan 0.000 0.453 58 T N 1.291 115.872 114.554 0.044 0.000 2.746 58 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 58 T C 1.930 176.615 174.700 -0.025 0.000 1.039 58 T CA 0.761 62.884 62.100 0.039 0.000 1.142 58 T CB -0.186 68.754 68.868 0.120 0.000 0.866 58 T HN 0.087 nan 8.240 nan 0.000 0.444 59 L N 0.524 121.718 121.223 -0.049 0.000 2.083 59 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 59 L C 2.985 179.801 176.870 -0.090 0.000 1.083 59 L CA 1.123 55.849 54.840 -0.190 0.000 0.752 59 L CB -0.566 41.356 42.059 -0.228 0.000 0.899 59 L HN 0.274 nan 8.230 nan 0.000 0.433 60 A N -0.553 122.247 122.820 -0.033 0.000 1.898 60 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 60 A C 1.248 178.845 177.584 0.022 0.000 1.181 60 A CA 0.763 52.798 52.037 -0.003 0.000 0.620 60 A CB -0.350 18.655 19.000 0.008 0.000 0.819 60 A HN 0.393 nan 8.150 nan 0.000 0.442 64 E N 2.079 122.352 120.200 0.122 0.000 2.072 64 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 64 E C 1.773 178.522 176.600 0.249 0.000 0.985 64 E CA 1.486 57.984 56.400 0.165 0.000 0.801 64 E CB 0.151 29.943 29.700 0.152 0.000 0.750 64 E HN 0.130 nan 8.360 nan 0.000 0.452 65 E N 0.337 120.699 120.200 0.269 0.000 2.051 65 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 65 E C 2.272 179.016 176.600 0.239 0.000 0.991 65 E CA 0.937 57.526 56.400 0.315 0.000 0.799 65 E CB -0.361 29.608 29.700 0.449 0.000 0.748 65 E HN 0.372 nan 8.360 nan 0.000 0.449 66 L N 0.381 121.718 121.223 0.189 0.000 2.265 66 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 66 L C 2.541 179.398 176.870 -0.023 0.000 1.117 66 L CA 0.843 55.717 54.840 0.055 0.000 0.782 66 L CB -0.311 41.752 42.059 0.005 0.000 0.914 66 L HN 0.033 nan 8.230 nan 0.000 0.441 67 R N -0.957 119.500 120.500 -0.072 0.000 2.148 67 R HA -0.126 4.213 4.340 -0.001 0.000 0.227 67 R C 1.154 177.082 176.300 -0.620 0.000 1.103 67 R CA 1.179 57.073 56.100 -0.343 0.000 0.983 67 R CB 0.002 30.053 30.300 -0.416 0.000 0.874 67 R HN 0.368 nan 8.270 nan 0.000 0.451 68 Y N -0.923 119.396 120.300 0.030 0.000 2.531 68 Y HA 0.375 4.924 4.550 -0.002 0.000 0.249 68 Y C 0.640 176.552 175.900 0.020 0.000 1.168 68 Y CA -0.615 57.499 58.100 0.023 0.000 1.226 68 Y CB 0.534 39.009 38.460 0.026 0.000 1.177 68 Y HN -0.039 nan 8.280 nan 0.000 0.527 69 A N 1.855 124.730 122.820 0.092 0.000 2.332 69 A HA 0.414 4.733 4.320 -0.001 0.000 0.258 69 A C -2.092 175.526 177.584 0.055 0.000 1.087 69 A CA -1.392 50.692 52.037 0.079 0.000 0.802 69 A CB -0.319 18.755 19.000 0.124 0.000 1.042 69 A HN 0.003 nan 8.150 nan 0.000 0.489 70 P HA 0.007 nan 4.420 nan 0.000 0.267 70 P C 0.602 177.928 177.300 0.044 0.000 1.200 70 P CA -0.284 62.841 63.100 0.042 0.000 0.772 70 P CB 0.444 32.167 31.700 0.038 0.000 0.855 71 L N 2.880 124.111 121.223 0.013 0.000 2.079 71 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 71 L C 2.610 179.477 176.870 -0.004 0.000 1.081 71 L CA 2.658 57.493 54.840 -0.008 0.000 0.752 71 L CB -1.851 40.198 42.059 -0.017 0.000 0.896 71 L HN 0.533 nan 8.230 nan 0.000 0.433 72 T N -4.501 110.067 114.554 0.022 0.000 2.929 72 T HA -0.225 4.124 4.350 -0.001 0.000 0.271 72 T C 1.741 176.479 174.700 0.063 0.000 1.085 72 T CA 1.173 63.290 62.100 0.029 0.000 1.125 72 T CB -0.628 68.262 68.868 0.038 0.000 0.874 72 T HN 0.213 nan 8.240 nan 0.000 0.494 73 F N 1.592 121.494 119.950 -0.081 0.000 2.274 73 F HA 0.396 4.922 4.527 -0.002 0.000 0.288 73 F C 2.590 178.304 175.800 -0.143 0.000 1.069 73 F CA -0.110 57.819 58.000 -0.118 0.000 1.343 73 F CB -0.158 38.748 39.000 -0.156 0.000 1.089 73 F HN -0.076 nan 8.300 nan 0.000 0.517 74 R N 0.467 120.883 120.500 -0.140 0.000 2.080 74 R HA -0.190 4.149 4.340 -0.001 0.000 0.236 74 R C 1.957 178.117 176.300 -0.233 0.000 1.137 74 R CA 2.010 57.985 56.100 -0.207 0.000 0.943 74 R CB -0.473 29.772 30.300 -0.092 0.000 0.846 74 R HN 0.237 nan 8.270 nan 0.000 0.431 75 N N 0.670 119.272 118.700 -0.164 0.000 2.013 75 N HA -0.060 4.679 4.740 -0.001 0.000 0.195 75 N C -1.582 173.826 175.510 -0.170 0.000 1.051 75 N CA 1.279 54.247 53.050 -0.137 0.000 0.851 75 N CB -1.498 36.934 38.487 -0.092 0.000 1.044 75 N HN 0.387 nan 8.380 nan 0.000 0.422 80 K N 1.949 122.193 120.400 -0.260 0.000 2.032 80 K HA 0.131 4.450 4.320 -0.001 0.000 0.209 80 K C 1.906 178.181 176.600 -0.542 0.000 1.048 80 K CA 1.963 58.000 56.287 -0.417 0.000 0.927 80 K CB -0.379 31.895 32.500 -0.377 0.000 0.712 80 K HN 0.484 nan 8.250 nan 0.000 0.441 81 L N 0.298 121.327 121.223 -0.323 0.000 2.083 81 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 81 L C 2.688 179.479 176.870 -0.131 0.000 1.083 81 L CA 1.519 56.242 54.840 -0.196 0.000 0.752 81 L CB -0.565 41.418 42.059 -0.128 0.000 0.899 81 L HN 0.319 nan 8.230 nan 0.000 0.433 82 R N 0.748 121.169 120.500 -0.133 0.000 2.080 82 R HA -0.195 4.144 4.340 -0.001 0.000 0.236 82 R C 2.043 178.305 176.300 -0.063 0.000 1.137 82 R CA 2.053 58.104 56.100 -0.083 0.000 0.943 82 R CB -0.211 30.040 30.300 -0.081 0.000 0.846 82 R HN 0.359 nan 8.270 nan 0.000 0.431 83 N N 0.090 118.717 118.700 -0.121 0.000 2.149 83 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 83 N C 1.680 177.216 175.510 0.044 0.000 1.019 83 N CA 1.570 54.573 53.050 -0.079 0.000 0.857 83 N CB -0.560 37.840 38.487 -0.145 0.000 0.997 83 N HN 0.450 nan 8.380 nan 0.000 0.426 84 Y N 1.604 121.909 120.300 0.009 0.000 2.200 84 Y HA -0.151 4.400 4.550 0.000 0.000 0.290 84 Y C 2.529 178.476 175.900 0.078 0.000 1.137 84 Y CA 0.713 58.854 58.100 0.067 0.000 1.163 84 Y CB 0.045 38.437 38.460 -0.113 0.000 0.988 84 Y HN 0.164 nan 8.280 nan 0.000 0.518 85 R N 0.862 121.459 120.500 0.162 0.000 2.148 85 R HA -0.113 4.226 4.340 -0.001 0.000 0.227 85 R C 1.664 178.022 176.300 0.097 0.000 1.103 85 R CA 1.325 57.486 56.100 0.102 0.000 0.983 85 R CB -0.452 29.868 30.300 0.034 0.000 0.874 85 R HN 0.278 nan 8.270 nan 0.000 0.451 86 K N 0.956 121.410 120.400 0.090 0.000 2.057 86 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 86 K C 1.576 178.244 176.600 0.113 0.000 1.050 86 K CA 1.577 57.913 56.287 0.081 0.000 0.935 86 K CB -0.122 32.410 32.500 0.055 0.000 0.715 86 K HN 0.174 nan 8.250 nan 0.000 0.439 87 D N 1.465 121.958 120.400 0.155 0.000 2.133 87 D HA -0.204 4.435 4.640 -0.001 0.000 0.192 87 D C 1.993 178.393 176.300 0.167 0.000 1.001 87 D CA 1.246 55.350 54.000 0.174 0.000 0.844 87 D CB -0.373 40.572 40.800 0.241 0.000 0.944 87 D HN 0.154 nan 8.370 nan 0.000 0.447 88 L N 0.584 121.914 121.223 0.179 0.000 2.027 88 L HA -0.115 4.224 4.340 -0.001 0.000 0.206 88 L C 2.657 179.623 176.870 0.161 0.000 1.074 88 L CA 1.112 56.045 54.840 0.155 0.000 0.745 88 L CB -0.540 41.603 42.059 0.141 0.000 0.898 88 L HN -0.019 nan 8.230 nan 0.000 0.433 89 A N 0.338 123.229 122.820 0.119 0.000 1.908 89 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 89 A C 2.356 180.040 177.584 0.167 0.000 1.181 89 A CA 2.240 54.343 52.037 0.111 0.000 0.627 89 A CB -0.470 18.569 19.000 0.065 0.000 0.818 89 A HN 0.314 nan 8.150 nan 0.000 0.445 90 K N -0.361 120.123 120.400 0.140 0.000 2.026 90 K HA -0.034 4.285 4.320 -0.001 0.000 0.208 90 K C 1.889 178.576 176.600 0.144 0.000 1.048 90 K CA 1.401 57.762 56.287 0.123 0.000 0.929 90 K CB -0.369 32.191 32.500 0.101 0.000 0.713 90 K HN 0.449 nan 8.250 nan 0.000 0.439 91 L N 0.156 121.492 121.223 0.187 0.000 2.012 91 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 91 L C 2.667 179.715 176.870 0.297 0.000 1.073 91 L CA 1.615 56.599 54.840 0.239 0.000 0.748 91 L CB -0.723 41.527 42.059 0.319 0.000 0.891 91 L HN 0.494 nan 8.230 nan 0.000 0.431 92 H N 0.361 119.597 119.070 0.277 0.000 2.357 92 H HA -0.198 4.358 4.556 0.000 0.000 0.296 92 H C 2.425 177.807 175.328 0.090 0.000 1.108 92 H CA 1.752 57.947 56.048 0.246 0.000 1.273 92 H CB 0.281 30.152 29.762 0.183 0.000 1.367 92 H HN 0.195 nan 8.280 nan 0.000 0.498 93 R N 0.831 121.412 120.500 0.134 0.000 2.070 93 R HA -0.108 4.231 4.340 -0.001 0.000 0.233 93 R C 2.307 178.584 176.300 -0.038 0.000 1.137 93 R CA 1.169 57.295 56.100 0.043 0.000 0.945 93 R CB -0.829 29.509 30.300 0.064 0.000 0.845 93 R HN 0.579 nan 8.270 nan 0.000 0.430 94 E N 0.267 120.444 120.200 -0.038 0.000 2.209 94 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 94 E C 1.708 178.201 176.600 -0.178 0.000 0.993 94 E CA 1.178 57.528 56.400 -0.084 0.000 0.819 94 E CB 0.122 29.787 29.700 -0.057 0.000 0.745 94 E HN 0.068 nan 8.360 nan 0.000 0.477 95 V N -0.073 119.663 119.914 -0.297 0.000 3.307 95 V HA 0.102 4.221 4.120 -0.001 0.000 0.253 95 V C 0.952 176.839 176.094 -0.345 0.000 1.149 95 V CA 0.520 62.543 62.300 -0.462 0.000 1.112 95 V CB 0.005 31.197 31.823 -1.051 0.000 0.777 95 V HN 0.056 nan 8.190 nan 0.000 0.464 96 R N 0.000 120.330 120.500 -0.283 0.000 2.786 96 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 96 R CA 0.000 55.988 56.100 -0.187 0.000 0.921 96 R CB 0.000 30.188 30.300 -0.186 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535