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 3kxb_1_E DATA FIRST_RESID 45 DATA SEQUENCE TVALREIRRY QESTELLIRK LPFQRLVREI AQDFKTDLRF QSSAVMALQE DATA SEQUENCE ASEAYLVALF EDTNLCAIHA KRVTIMPKDI QLARRIRGER 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.696 174.700 -0.006 0.000 1.109 45 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 45 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 46 V N 2.464 122.375 119.914 -0.004 0.000 2.453 46 V HA -0.002 4.119 4.120 0.000 0.000 0.247 46 V C 2.924 179.019 176.094 0.002 0.000 1.048 46 V CA 2.212 64.511 62.300 -0.002 0.000 1.049 46 V CB -1.088 30.736 31.823 0.001 0.000 0.672 46 V HN 0.613 nan 8.190 nan 0.000 0.457 47 A N 0.351 123.172 122.820 0.002 0.000 1.859 47 A HA -0.214 4.107 4.320 0.000 0.000 0.217 47 A C 2.232 179.819 177.584 0.006 0.000 1.198 47 A CA 2.113 54.153 52.037 0.004 0.000 0.629 47 A CB -0.711 18.286 19.000 -0.005 0.000 0.830 47 A HN 0.485 nan 8.150 nan 0.000 0.446 48 L N -1.297 119.925 121.223 -0.001 0.000 2.079 48 L HA -0.207 4.133 4.340 0.000 0.000 0.210 48 L C 2.860 179.724 176.870 -0.009 0.000 1.081 48 L CA 1.628 56.466 54.840 -0.003 0.000 0.752 48 L CB -0.511 41.545 42.059 -0.005 0.000 0.896 48 L HN 0.429 nan 8.230 nan 0.000 0.433 49 R N 0.282 120.774 120.500 -0.014 0.000 2.081 49 R HA -0.184 4.156 4.340 0.000 0.000 0.235 49 R C 2.118 178.389 176.300 -0.048 0.000 1.131 49 R CA 1.641 57.722 56.100 -0.031 0.000 0.960 49 R CB -0.052 30.230 30.300 -0.029 0.000 0.856 49 R HN 0.472 nan 8.270 nan 0.000 0.436 50 E N -0.007 120.185 120.200 -0.013 0.000 2.107 50 E HA -0.137 4.213 4.350 0.000 0.000 0.191 50 E C 2.071 178.715 176.600 0.072 0.000 0.982 50 E CA 1.029 57.442 56.400 0.022 0.000 0.809 50 E CB -0.025 29.758 29.700 0.138 0.000 0.756 50 E HN 0.346 nan 8.360 nan 0.000 0.459 51 I N 0.977 121.583 120.570 0.060 0.000 2.127 51 I HA -0.320 3.850 4.170 0.000 0.000 0.241 51 I C 2.501 178.634 176.117 0.026 0.000 1.075 51 I CA 1.323 62.660 61.300 0.062 0.000 1.334 51 I CB -0.286 37.731 38.000 0.027 0.000 1.040 51 I HN 0.040 nan 8.210 nan 0.000 0.405 52 R N 0.182 120.674 120.500 -0.014 0.000 2.091 52 R HA -0.214 4.126 4.340 0.000 0.000 0.238 52 R C 2.455 178.709 176.300 -0.076 0.000 1.136 52 R CA 1.520 57.600 56.100 -0.034 0.000 0.959 52 R CB -0.483 29.793 30.300 -0.039 0.000 0.856 52 R HN 0.368 nan 8.270 nan 0.000 0.437 53 R N 0.283 120.691 120.500 -0.155 0.000 2.073 53 R HA -0.173 4.167 4.340 0.000 0.000 0.234 53 R C 1.761 177.857 176.300 -0.341 0.000 1.134 53 R CA 1.728 57.647 56.100 -0.302 0.000 0.952 53 R CB -0.262 29.737 30.300 -0.502 0.000 0.850 53 R HN 0.292 nan 8.270 nan 0.000 0.433 54 Y N 0.418 120.707 120.300 -0.019 0.000 2.337 54 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 54 Y C 2.240 178.132 175.900 -0.014 0.000 1.123 54 Y CA 0.654 58.742 58.100 -0.018 0.000 1.201 54 Y CB 0.122 38.567 38.460 -0.025 0.000 1.011 54 Y HN 0.144 nan 8.280 nan 0.000 0.545 55 Q N 0.242 120.099 119.800 0.095 0.000 2.541 55 Q HA -0.145 4.195 4.340 0.000 0.000 0.215 55 Q C 0.785 176.807 176.000 0.037 0.000 0.977 55 Q CA 1.061 56.902 55.803 0.062 0.000 0.934 55 Q CB 0.090 28.851 28.738 0.038 0.000 0.988 55 Q HN 0.690 nan 8.270 nan 0.000 0.521 56 E N -0.635 119.580 120.200 0.025 0.000 2.713 56 E HA 0.011 4.361 4.350 0.000 0.000 0.201 56 E C 0.558 177.163 176.600 0.009 0.000 0.935 56 E CA 0.257 56.660 56.400 0.005 0.000 1.273 56 E CB 0.327 30.017 29.700 -0.018 0.000 1.221 56 E HN 0.120 nan 8.360 nan 0.000 0.547 57 S N 0.628 116.332 115.700 0.007 0.000 2.589 57 S HA -0.013 4.458 4.470 0.000 0.000 0.256 57 S C 1.010 175.638 174.600 0.047 0.000 1.383 57 S CA 0.760 58.974 58.200 0.023 0.000 0.983 57 S CB 0.772 63.987 63.200 0.026 0.000 0.908 57 S HN 0.302 nan 8.310 nan 0.000 0.572 58 T N -3.667 110.912 114.554 0.042 0.000 3.046 58 T HA 0.185 4.536 4.350 0.000 0.000 0.270 58 T C 0.380 175.097 174.700 0.027 0.000 0.920 58 T CA 0.065 62.185 62.100 0.033 0.000 0.874 58 T CB -0.359 68.521 68.868 0.019 0.000 1.214 58 T HN 0.846 nan 8.240 nan 0.000 0.536 59 E N 2.863 123.083 120.200 0.033 0.000 2.418 59 E HA 0.127 4.477 4.350 0.000 0.000 0.261 59 E C -0.265 176.339 176.600 0.006 0.000 1.070 59 E CA -0.324 56.088 56.400 0.020 0.000 0.931 59 E CB 0.666 30.384 29.700 0.030 0.000 0.954 59 E HN 0.508 nan 8.360 nan 0.000 0.439 60 L N 2.331 123.538 121.223 -0.026 0.000 2.456 60 L HA -0.023 4.317 4.340 0.000 0.000 0.272 60 L C 1.355 178.191 176.870 -0.057 0.000 1.189 60 L CA -0.141 54.661 54.840 -0.065 0.000 0.846 60 L CB 0.164 42.155 42.059 -0.114 0.000 1.111 60 L HN 0.537 nan 8.230 nan 0.000 0.475 61 L N 3.891 125.066 121.223 -0.079 0.000 2.585 61 L HA 0.270 4.610 4.340 0.000 0.000 0.226 61 L C 0.365 177.186 176.870 -0.082 0.000 1.113 61 L CA 0.137 54.919 54.840 -0.097 0.000 0.876 61 L CB 0.084 42.047 42.059 -0.159 0.000 1.072 61 L HN 0.486 nan 8.230 nan 0.000 0.468 62 I N 0.239 120.762 120.570 -0.079 0.000 2.392 62 I HA 0.254 4.424 4.170 0.000 0.000 0.295 62 I C 0.260 176.363 176.117 -0.025 0.000 0.985 62 I CA -0.915 60.363 61.300 -0.035 0.000 1.221 62 I CB 1.173 39.167 38.000 -0.010 0.000 1.366 62 I HN 0.003 nan 8.210 nan 0.000 0.467 63 R N 4.811 125.321 120.500 0.017 0.000 2.583 63 R HA 0.009 4.349 4.340 0.000 0.000 0.274 63 R C 0.890 177.220 176.300 0.051 0.000 0.998 63 R CA 0.174 56.289 56.100 0.026 0.000 1.081 63 R CB 0.312 30.633 30.300 0.034 0.000 0.940 63 R HN 0.637 nan 8.270 nan 0.000 0.413 64 K N 1.421 121.841 120.400 0.033 0.000 1.985 64 K HA -0.186 4.135 4.320 0.000 0.000 0.210 64 K C 1.956 178.616 176.600 0.100 0.000 1.047 64 K CA 1.173 57.491 56.287 0.051 0.000 0.932 64 K CB -0.183 32.333 32.500 0.025 0.000 0.716 64 K HN 0.223 nan 8.250 nan 0.000 0.439 65 L N 2.014 123.274 121.223 0.061 0.000 2.012 65 L HA -0.117 4.223 4.340 0.000 0.000 0.210 65 L C -1.182 175.717 176.870 0.048 0.000 1.073 65 L CA 1.858 56.725 54.840 0.046 0.000 0.748 65 L CB -1.087 40.987 42.059 0.026 0.000 0.891 65 L HN 0.083 nan 8.230 nan 0.000 0.431 66 P HA -0.272 nan 4.420 nan 0.000 0.215 66 P C 1.941 179.275 177.300 0.056 0.000 1.157 66 P CA 1.683 64.809 63.100 0.044 0.000 0.868 66 P CB -0.477 31.255 31.700 0.054 0.000 0.788 67 F N 0.722 120.653 119.950 -0.031 0.000 2.192 67 F HA -0.188 4.339 4.527 0.000 0.000 0.301 67 F C 2.425 178.186 175.800 -0.066 0.000 1.079 67 F CA 1.698 59.676 58.000 -0.037 0.000 1.303 67 F CB -0.554 38.431 39.000 -0.025 0.000 1.024 67 F HN -0.068 nan 8.300 nan 0.000 0.494 68 Q N -0.677 119.126 119.800 0.004 0.000 2.354 68 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 68 Q C 2.109 177.986 176.000 -0.205 0.000 0.933 68 Q CA 0.288 56.043 55.803 -0.081 0.000 0.901 68 Q CB 0.233 28.980 28.738 0.014 0.000 1.007 68 Q HN 0.386 nan 8.270 nan 0.000 0.495 69 R N 0.331 120.736 120.500 -0.159 0.000 2.055 69 R HA -0.103 4.237 4.340 0.000 0.000 0.228 69 R C 2.177 178.348 176.300 -0.215 0.000 1.143 69 R CA 1.201 57.205 56.100 -0.160 0.000 0.945 69 R CB -0.535 29.707 30.300 -0.098 0.000 0.841 69 R HN 0.177 nan 8.270 nan 0.000 0.429 70 L N 0.402 121.488 121.223 -0.229 0.000 2.622 70 L HA 0.039 4.379 4.340 0.000 0.000 0.233 70 L C 1.181 177.855 176.870 -0.327 0.000 1.156 70 L CA 0.717 55.416 54.840 -0.236 0.000 0.866 70 L CB 0.212 42.152 42.059 -0.199 0.000 0.980 70 L HN -0.067 nan 8.230 nan 0.000 0.448 71 V N 0.083 119.734 119.914 -0.437 0.000 2.273 71 V HA -0.142 3.978 4.120 0.000 0.000 0.242 71 V C 2.715 178.575 176.094 -0.390 0.000 1.035 71 V CA 1.893 63.929 62.300 -0.441 0.000 1.013 71 V CB -0.545 30.936 31.823 -0.570 0.000 0.652 71 V HN 0.479 nan 8.190 nan 0.000 0.452 72 R N -0.136 120.105 120.500 -0.433 0.000 2.091 72 R HA -0.215 4.125 4.340 0.000 0.000 0.238 72 R C 2.415 178.646 176.300 -0.115 0.000 1.136 72 R CA 1.972 57.905 56.100 -0.279 0.000 0.959 72 R CB -0.346 29.827 30.300 -0.210 0.000 0.856 72 R HN 0.647 nan 8.270 nan 0.000 0.437 73 E N 0.889 121.007 120.200 -0.136 0.000 2.031 73 E HA -0.216 4.134 4.350 0.000 0.000 0.193 73 E C 1.960 178.493 176.600 -0.111 0.000 0.994 73 E CA 1.410 57.747 56.400 -0.105 0.000 0.800 73 E CB -0.059 29.573 29.700 -0.113 0.000 0.752 73 E HN 0.277 nan 8.360 nan 0.000 0.447 74 I N 1.118 121.609 120.570 -0.132 0.000 2.163 74 I HA -0.289 3.881 4.170 0.000 0.000 0.243 74 I C 2.687 178.744 176.117 -0.099 0.000 1.085 74 I CA 1.139 62.344 61.300 -0.158 0.000 1.347 74 I CB -0.441 37.493 38.000 -0.110 0.000 1.044 74 I HN 0.200 nan 8.210 nan 0.000 0.408 75 A N 0.029 122.893 122.820 0.074 0.000 1.908 75 A HA -0.319 4.002 4.320 0.000 0.000 0.218 75 A C 2.322 180.014 177.584 0.180 0.000 1.181 75 A CA 2.063 54.261 52.037 0.269 0.000 0.627 75 A CB -0.806 18.476 19.000 0.471 0.000 0.818 75 A HN 0.531 nan 8.150 nan 0.000 0.445 76 Q N -0.662 119.187 119.800 0.080 0.000 2.135 76 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 76 Q C 1.021 177.021 176.000 0.001 0.000 0.981 76 Q CA 1.733 57.566 55.803 0.049 0.000 0.856 76 Q CB -0.139 28.607 28.738 0.012 0.000 0.902 76 Q HN 0.610 nan 8.270 nan 0.000 0.425 77 D N -0.737 119.603 120.400 -0.101 0.000 2.312 77 D HA -0.098 4.543 4.640 0.000 0.000 0.211 77 D C 1.227 177.427 176.300 -0.168 0.000 0.964 77 D CA 0.797 54.689 54.000 -0.180 0.000 0.877 77 D CB -0.053 40.562 40.800 -0.309 0.000 0.924 77 D HN 0.327 nan 8.370 nan 0.000 0.515 78 F N -0.095 119.863 119.950 0.012 0.000 2.220 78 F HA 0.077 4.604 4.527 0.000 0.000 0.290 78 F C 1.357 177.162 175.800 0.008 0.000 1.080 78 F CA 0.345 58.351 58.000 0.009 0.000 1.318 78 F CB 0.603 39.611 39.000 0.014 0.000 1.063 78 F HN -0.319 nan 8.300 nan 0.000 0.498 79 K N 0.642 121.166 120.400 0.207 0.000 2.550 79 K HA 0.201 4.521 4.320 0.000 0.000 0.252 79 K C -0.831 175.820 176.600 0.086 0.000 0.943 79 K CA -0.232 56.125 56.287 0.116 0.000 0.806 79 K CB 1.647 34.203 32.500 0.092 0.000 1.289 79 K HN 0.075 nan 8.250 nan 0.000 0.435 80 T N -0.441 114.147 114.554 0.056 0.000 2.874 80 T HA 0.360 4.710 4.350 0.000 0.000 0.281 80 T C -0.040 174.684 174.700 0.039 0.000 0.994 80 T CA -0.017 62.110 62.100 0.045 0.000 1.015 80 T CB 0.685 69.571 68.868 0.029 0.000 1.028 80 T HN 0.632 nan 8.240 nan 0.000 0.523 81 D N -0.935 119.489 120.400 0.040 0.000 3.068 81 D HA -0.120 4.520 4.640 0.000 0.000 0.218 81 D C -0.497 175.821 176.300 0.031 0.000 1.145 81 D CA 0.575 54.594 54.000 0.032 0.000 0.896 81 D CB -1.787 39.024 40.800 0.019 0.000 1.105 81 D HN 0.574 nan 8.370 nan 0.000 0.423 82 L N 0.179 121.433 121.223 0.052 0.000 2.350 82 L HA 0.487 4.827 4.340 0.000 0.000 0.275 82 L C 1.151 178.064 176.870 0.071 0.000 1.099 82 L CA -0.278 54.573 54.840 0.019 0.000 0.808 82 L CB 0.958 43.022 42.059 0.008 0.000 1.149 82 L HN -0.072 nan 8.230 nan 0.000 0.442 83 R N 1.700 122.195 120.500 -0.008 0.000 2.828 83 R HA 0.657 4.997 4.340 0.000 0.000 0.264 83 R C -1.510 174.777 176.300 -0.021 0.000 1.022 83 R CA -0.775 55.371 56.100 0.075 0.000 1.021 83 R CB 1.822 32.142 30.300 0.032 0.000 1.163 83 R HN 0.251 nan 8.270 nan 0.000 0.494 84 F N 0.529 120.489 119.950 0.016 0.000 2.547 84 F HA 0.271 4.799 4.527 0.000 0.000 0.316 84 F C 0.230 176.043 175.800 0.022 0.000 1.121 84 F CA -0.736 57.276 58.000 0.020 0.000 0.911 84 F CB 2.088 41.103 39.000 0.025 0.000 1.179 84 F HN 0.205 nan 8.300 nan 0.000 0.443 85 Q N 1.064 120.952 119.800 0.146 0.000 2.373 85 Q HA 0.138 4.478 4.340 0.000 0.000 0.255 85 Q C 1.180 177.271 176.000 0.151 0.000 0.980 85 Q CA 0.297 56.165 55.803 0.109 0.000 0.882 85 Q CB 1.225 30.001 28.738 0.063 0.000 1.249 85 Q HN 0.877 nan 8.270 nan 0.000 0.438 86 S N 0.277 116.043 115.700 0.110 0.000 2.399 86 S HA -0.187 4.283 4.470 0.000 0.000 0.231 86 S C 1.816 176.475 174.600 0.099 0.000 1.022 86 S CA 1.459 59.720 58.200 0.101 0.000 0.983 86 S CB -0.258 62.983 63.200 0.069 0.000 0.803 86 S HN 0.691 nan 8.310 nan 0.000 0.480 87 S N 1.852 117.603 115.700 0.084 0.000 2.481 87 S HA 0.292 4.763 4.470 0.000 0.000 0.231 87 S C 1.928 176.587 174.600 0.099 0.000 0.996 87 S CA 0.467 58.712 58.200 0.075 0.000 0.942 87 S CB -0.597 62.635 63.200 0.053 0.000 0.768 87 S HN 0.758 nan 8.310 nan 0.000 0.520 88 A N 1.525 124.427 122.820 0.137 0.000 1.929 88 A HA 0.179 4.499 4.320 0.000 0.000 0.216 88 A C 2.299 180.019 177.584 0.227 0.000 1.176 88 A CA 1.263 53.407 52.037 0.178 0.000 0.628 88 A CB -0.859 18.269 19.000 0.214 0.000 0.816 88 A HN 0.431 nan 8.150 nan 0.000 0.444 89 V N -0.078 119.972 119.914 0.225 0.000 2.427 89 V HA -0.232 3.888 4.120 0.000 0.000 0.248 89 V C 2.603 178.816 176.094 0.198 0.000 1.051 89 V CA 1.740 64.153 62.300 0.188 0.000 1.048 89 V CB -0.642 31.243 31.823 0.102 0.000 0.666 89 V HN 0.470 nan 8.190 nan 0.000 0.456 90 M N -0.044 119.632 119.600 0.125 0.000 2.175 90 M HA -0.043 4.437 4.480 0.000 0.000 0.264 90 M C 2.411 178.746 176.300 0.058 0.000 1.063 90 M CA 1.977 57.316 55.300 0.065 0.000 1.119 90 M CB -1.420 31.205 32.600 0.041 0.000 1.377 90 M HN 0.397 nan 8.290 nan 0.000 0.415 91 A N 0.309 123.181 122.820 0.086 0.000 1.902 91 A HA -0.123 4.197 4.320 0.000 0.000 0.217 91 A C 2.296 179.942 177.584 0.103 0.000 1.181 91 A CA 1.285 53.368 52.037 0.077 0.000 0.623 91 A CB -0.912 18.135 19.000 0.078 0.000 0.818 91 A HN 0.460 nan 8.150 nan 0.000 0.443 92 L N -1.063 120.262 121.223 0.170 0.000 2.083 92 L HA -0.225 4.115 4.340 0.000 0.000 0.209 92 L C 2.862 179.914 176.870 0.302 0.000 1.083 92 L CA 1.731 56.715 54.840 0.240 0.000 0.752 92 L CB -0.402 41.828 42.059 0.285 0.000 0.899 92 L HN 0.551 nan 8.230 nan 0.000 0.433 93 Q N -0.319 119.575 119.800 0.157 0.000 2.083 93 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 93 Q C 2.139 178.001 176.000 -0.230 0.000 0.969 93 Q CA 1.085 56.609 55.803 -0.465 0.000 0.838 93 Q CB 0.205 28.383 28.738 -0.933 0.000 0.900 93 Q HN 0.394 nan 8.270 nan 0.000 0.436 94 E N 0.104 120.248 120.200 -0.093 0.000 2.077 94 E HA -0.184 4.166 4.350 0.000 0.000 0.193 94 E C 1.799 178.404 176.600 0.009 0.000 0.989 94 E CA 1.164 57.538 56.400 -0.044 0.000 0.800 94 E CB -0.143 29.551 29.700 -0.011 0.000 0.746 94 E HN 0.435 nan 8.360 nan 0.000 0.452 95 A N 0.858 123.705 122.820 0.046 0.000 1.929 95 A HA -0.086 4.234 4.320 0.000 0.000 0.216 95 A C 2.469 180.124 177.584 0.118 0.000 1.176 95 A CA 1.456 53.539 52.037 0.077 0.000 0.628 95 A CB -0.278 18.765 19.000 0.073 0.000 0.816 95 A HN 0.142 nan 8.150 nan 0.000 0.444 96 S N -0.192 115.592 115.700 0.140 0.000 2.371 96 S HA -0.122 4.348 4.470 0.000 0.000 0.224 96 S C 1.806 176.517 174.600 0.185 0.000 1.029 96 S CA 1.311 59.636 58.200 0.207 0.000 0.978 96 S CB -0.248 63.152 63.200 0.333 0.000 0.833 96 S HN 0.681 nan 8.310 nan 0.000 0.466 97 E N 1.233 121.476 120.200 0.072 0.000 2.106 97 E HA -0.042 4.309 4.350 0.000 0.000 0.192 97 E C 2.308 178.948 176.600 0.066 0.000 0.984 97 E CA 0.866 57.292 56.400 0.045 0.000 0.806 97 E CB -0.196 29.480 29.700 -0.040 0.000 0.750 97 E HN 0.500 nan 8.360 nan 0.000 0.458 98 A N 0.828 123.692 122.820 0.074 0.000 1.930 98 A HA -0.199 4.121 4.320 0.000 0.000 0.217 98 A C 2.012 179.648 177.584 0.088 0.000 1.175 98 A CA 1.182 53.261 52.037 0.070 0.000 0.627 98 A CB -0.676 18.365 19.000 0.068 0.000 0.815 98 A HN 0.396 nan 8.150 nan 0.000 0.443 99 Y N 0.535 120.841 120.300 0.010 0.000 2.181 99 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 99 Y C 1.894 177.775 175.900 -0.032 0.000 1.146 99 Y CA 1.832 59.929 58.100 -0.005 0.000 1.164 99 Y CB -0.299 38.162 38.460 0.001 0.000 0.982 99 Y HN 0.203 nan 8.280 nan 0.000 0.515 100 L N -1.189 119.972 121.223 -0.104 0.000 2.056 100 L HA -0.196 4.144 4.340 0.000 0.000 0.207 100 L C 2.382 179.157 176.870 -0.157 0.000 1.078 100 L CA 1.025 55.714 54.840 -0.251 0.000 0.749 100 L CB -0.732 41.323 42.059 -0.007 0.000 0.901 100 L HN 0.117 nan 8.230 nan 0.000 0.433 101 V N 0.244 120.174 119.914 0.027 0.000 2.287 101 V HA -0.318 3.802 4.120 0.000 0.000 0.248 101 V C 2.748 178.861 176.094 0.031 0.000 1.053 101 V CA 1.955 64.323 62.300 0.113 0.000 1.027 101 V CB -0.909 30.958 31.823 0.073 0.000 0.646 101 V HN 0.496 nan 8.190 nan 0.000 0.447 102 A N -0.444 122.339 122.820 -0.061 0.000 1.972 102 A HA -0.163 4.157 4.320 0.000 0.000 0.219 102 A C 2.128 179.619 177.584 -0.156 0.000 1.169 102 A CA 1.900 53.889 52.037 -0.080 0.000 0.635 102 A CB -0.487 18.470 19.000 -0.072 0.000 0.810 102 A HN 0.468 nan 8.150 nan 0.000 0.446 103 L N -1.491 119.531 121.223 -0.334 0.000 2.093 103 L HA 0.040 4.381 4.340 0.000 0.000 0.208 103 L C 2.099 178.807 176.870 -0.270 0.000 1.085 103 L CA 1.720 56.311 54.840 -0.415 0.000 0.755 103 L CB -0.739 40.886 42.059 -0.723 0.000 0.904 103 L HN 0.392 nan 8.230 nan 0.000 0.435 104 F N 0.079 119.953 119.950 -0.126 0.000 2.234 104 F HA -0.165 4.362 4.527 0.000 0.000 0.299 104 F C 2.381 178.148 175.800 -0.054 0.000 1.087 104 F CA 1.169 59.124 58.000 -0.075 0.000 1.340 104 F CB -0.150 38.813 39.000 -0.061 0.000 1.031 104 F HN 0.170 nan 8.300 nan 0.000 0.500 105 E N 0.348 120.620 120.200 0.120 0.000 2.038 105 E HA -0.233 4.117 4.350 0.000 0.000 0.195 105 E C 1.711 178.333 176.600 0.037 0.000 1.000 105 E CA 1.642 58.080 56.400 0.064 0.000 0.803 105 E CB -0.144 29.574 29.700 0.030 0.000 0.750 105 E HN 0.312 nan 8.360 nan 0.000 0.448 106 D N -0.355 120.045 120.400 0.000 0.000 2.144 106 D HA -0.106 4.535 4.640 0.000 0.000 0.199 106 D C 1.937 178.237 176.300 -0.000 0.000 0.984 106 D CA 1.196 55.187 54.000 -0.016 0.000 0.834 106 D CB -0.444 40.327 40.800 -0.049 0.000 0.955 106 D HN 0.104 nan 8.370 nan 0.000 0.465 107 T N 0.602 115.165 114.554 0.014 0.000 2.777 107 T HA -0.154 4.197 4.350 0.000 0.000 0.266 107 T C 1.734 176.476 174.700 0.069 0.000 1.040 107 T CA 1.180 63.306 62.100 0.044 0.000 1.141 107 T CB -0.275 68.650 68.868 0.095 0.000 0.868 107 T HN 0.056 nan 8.240 nan 0.000 0.444 108 N N 1.127 119.878 118.700 0.085 0.000 2.104 108 N HA -0.013 4.727 4.740 0.000 0.000 0.190 108 N C 1.727 177.268 175.510 0.052 0.000 1.024 108 N CA 1.118 54.208 53.050 0.067 0.000 0.853 108 N CB -0.522 38.002 38.487 0.061 0.000 1.008 108 N HN 0.340 nan 8.380 nan 0.000 0.424 109 L N -0.529 120.719 121.223 0.042 0.000 2.131 109 L HA -0.189 4.151 4.340 0.000 0.000 0.210 109 L C 2.333 179.236 176.870 0.055 0.000 1.092 109 L CA 0.762 55.626 54.840 0.040 0.000 0.759 109 L CB -0.387 41.682 42.059 0.016 0.000 0.903 109 L HN 0.316 nan 8.230 nan 0.000 0.435 110 C N -0.565 118.760 119.300 0.042 0.000 2.457 110 C HA -0.055 4.405 4.460 0.000 0.000 0.278 110 C C 3.109 178.158 174.990 0.100 0.000 1.309 110 C CA 0.576 59.629 59.018 0.057 0.000 1.735 110 C CB -0.919 26.837 27.740 0.026 0.000 1.992 110 C HN 0.606 nan 8.230 nan 0.000 0.493 111 A N 0.690 123.554 122.820 0.075 0.000 1.873 111 A HA -0.104 4.216 4.320 0.000 0.000 0.215 111 A C 1.998 179.622 177.584 0.067 0.000 1.186 111 A CA 1.508 53.584 52.037 0.065 0.000 0.616 111 A CB -0.628 18.403 19.000 0.051 0.000 0.823 111 A HN 0.554 nan 8.150 nan 0.000 0.442 112 I N -1.072 119.539 120.570 0.068 0.000 2.264 112 I HA -0.312 3.858 4.170 0.000 0.000 0.248 112 I C 2.468 178.630 176.117 0.075 0.000 1.111 112 I CA 1.872 63.208 61.300 0.059 0.000 1.382 112 I CB -0.420 37.613 38.000 0.055 0.000 1.060 112 I HN 0.575 nan 8.210 nan 0.000 0.418 113 H N 1.081 120.157 119.070 0.009 0.000 2.387 113 H HA -0.093 4.464 4.556 0.000 0.000 0.299 113 H C 1.910 177.242 175.328 0.007 0.000 1.099 113 H CA 1.595 57.647 56.048 0.008 0.000 1.315 113 H CB 0.073 29.840 29.762 0.008 0.000 1.380 113 H HN 0.315 nan 8.280 nan 0.000 0.513 114 A N 0.044 122.878 122.820 0.023 0.000 2.302 114 A HA 0.150 4.471 4.320 0.000 0.000 0.219 114 A C 0.596 178.159 177.584 -0.036 0.000 1.243 114 A CA 0.317 52.337 52.037 -0.030 0.000 0.856 114 A CB -0.358 18.661 19.000 0.032 0.000 0.893 114 A HN 0.545 nan 8.150 nan 0.000 0.491 115 K N -0.973 119.405 120.400 -0.037 0.000 3.117 115 K HA -0.180 4.140 4.320 0.000 0.000 0.269 115 K C -0.114 176.482 176.600 -0.007 0.000 1.098 115 K CA 0.940 57.212 56.287 -0.025 0.000 0.785 115 K CB -1.212 31.265 32.500 -0.039 0.000 1.242 115 K HN 0.660 nan 8.250 nan 0.000 0.491 116 R N -0.544 119.960 120.500 0.006 0.000 2.919 116 R HA 0.459 4.800 4.340 0.000 0.000 0.260 116 R C 1.173 177.482 176.300 0.014 0.000 1.067 116 R CA -0.161 55.946 56.100 0.010 0.000 1.003 116 R CB 1.509 31.819 30.300 0.016 0.000 1.192 116 R HN 0.050 nan 8.270 nan 0.000 0.488 117 V N -3.625 116.295 119.914 0.011 0.000 3.562 117 V HA 0.157 4.277 4.120 0.000 0.000 0.270 117 V C 0.613 176.713 176.094 0.009 0.000 1.418 117 V CA 0.025 62.331 62.300 0.010 0.000 1.033 117 V CB 1.122 32.948 31.823 0.005 0.000 0.820 117 V HN 0.653 nan 8.190 nan 0.000 0.441 118 T N 3.823 118.383 114.554 0.010 0.000 2.761 118 T HA 0.516 4.866 4.350 0.000 0.000 0.296 118 T C 0.124 174.839 174.700 0.024 0.000 0.934 118 T CA -0.345 61.761 62.100 0.011 0.000 1.091 118 T CB -0.045 68.829 68.868 0.010 0.000 0.896 118 T HN 0.576 nan 8.240 nan 0.000 0.515 119 I N 4.052 124.641 120.570 0.030 0.000 2.556 119 I HA 0.435 4.605 4.170 0.000 0.000 0.284 119 I C -0.143 176.007 176.117 0.054 0.000 1.114 119 I CA -0.467 60.865 61.300 0.054 0.000 1.418 119 I CB 0.484 38.537 38.000 0.089 0.000 1.394 119 I HN 0.569 nan 8.210 nan 0.000 0.552 120 M N 5.949 125.581 119.600 0.052 0.000 2.777 120 M HA 0.471 4.951 4.480 0.000 0.000 0.307 120 M C -1.873 174.457 176.300 0.050 0.000 1.228 120 M CA -1.593 53.735 55.300 0.047 0.000 0.871 120 M CB 1.246 33.866 32.600 0.034 0.000 1.721 120 M HN 0.230 nan 8.290 nan 0.000 0.487 121 P HA -0.204 nan 4.420 nan 0.000 0.217 121 P C 0.653 177.968 177.300 0.026 0.000 1.148 121 P CA 1.449 64.570 63.100 0.035 0.000 0.828 121 P CB -0.106 31.611 31.700 0.029 0.000 0.783 122 K N -1.118 119.298 120.400 0.026 0.000 2.283 122 K HA -0.104 4.216 4.320 0.000 0.000 0.202 122 K C 1.142 177.756 176.600 0.023 0.000 1.048 122 K CA 1.335 57.636 56.287 0.022 0.000 0.948 122 K CB -0.562 31.952 32.500 0.023 0.000 0.742 122 K HN 0.079 nan 8.250 nan 0.000 0.458 123 D N 1.720 122.138 120.400 0.030 0.000 2.103 123 D HA -0.037 4.603 4.640 0.000 0.000 0.199 123 D C 2.074 178.381 176.300 0.012 0.000 0.978 123 D CA 0.974 54.992 54.000 0.030 0.000 0.829 123 D CB -0.104 40.724 40.800 0.047 0.000 0.981 123 D HN 0.241 nan 8.370 nan 0.000 0.464 124 I N 1.059 121.635 120.570 0.009 0.000 2.264 124 I HA -0.280 3.890 4.170 0.000 0.000 0.248 124 I C 2.328 178.429 176.117 -0.027 0.000 1.111 124 I CA 1.151 62.434 61.300 -0.029 0.000 1.382 124 I CB -0.195 37.781 38.000 -0.039 0.000 1.060 124 I HN -0.004 nan 8.210 nan 0.000 0.418 125 Q N 0.011 119.807 119.800 -0.007 0.000 2.123 125 Q HA -0.179 4.161 4.340 0.000 0.000 0.199 125 Q C 2.230 178.228 176.000 -0.004 0.000 0.966 125 Q CA 1.067 56.868 55.803 -0.003 0.000 0.845 125 Q CB -0.112 28.630 28.738 0.005 0.000 0.907 125 Q HN 0.383 nan 8.270 nan 0.000 0.439 126 L N 0.781 122.003 121.223 -0.003 0.000 2.027 126 L HA -0.054 4.286 4.340 0.000 0.000 0.206 126 L C 2.197 179.057 176.870 -0.017 0.000 1.074 126 L CA 1.985 56.822 54.840 -0.006 0.000 0.745 126 L CB -0.803 41.255 42.059 -0.002 0.000 0.898 126 L HN 0.108 nan 8.230 nan 0.000 0.433 127 A N -0.274 122.532 122.820 -0.024 0.000 1.908 127 A HA -0.227 4.093 4.320 0.000 0.000 0.218 127 A C 2.410 179.977 177.584 -0.030 0.000 1.181 127 A CA 1.908 53.924 52.037 -0.035 0.000 0.627 127 A CB -0.575 18.395 19.000 -0.051 0.000 0.818 127 A HN 0.531 nan 8.150 nan 0.000 0.445 128 R N -1.304 119.182 120.500 -0.023 0.000 2.119 128 R HA -0.030 4.310 4.340 0.000 0.000 0.222 128 R C 2.441 178.744 176.300 0.004 0.000 1.088 128 R CA 1.166 57.264 56.100 -0.003 0.000 0.984 128 R CB -0.263 30.041 30.300 0.007 0.000 0.884 128 R HN 0.605 nan 8.270 nan 0.000 0.447 129 R N 1.225 121.724 120.500 -0.002 0.000 2.066 129 R HA -0.047 4.293 4.340 0.000 0.000 0.232 129 R C 2.175 178.473 176.300 -0.003 0.000 1.131 129 R CA 1.228 57.328 56.100 -0.000 0.000 0.955 129 R CB -0.189 30.111 30.300 -0.001 0.000 0.851 129 R HN 0.107 nan 8.270 nan 0.000 0.432 130 I N 0.442 121.005 120.570 -0.011 0.000 2.226 130 I HA -0.240 3.930 4.170 0.000 0.000 0.245 130 I C 2.175 178.287 176.117 -0.008 0.000 1.100 130 I CA 1.270 62.562 61.300 -0.014 0.000 1.374 130 I CB -0.214 37.770 38.000 -0.027 0.000 1.057 130 I HN 0.173 nan 8.210 nan 0.000 0.413 131 R N 0.854 121.352 120.500 -0.004 0.000 2.341 131 R HA -0.047 4.293 4.340 0.000 0.000 0.213 131 R C 1.590 177.898 176.300 0.014 0.000 1.082 131 R CA 0.738 56.842 56.100 0.007 0.000 1.017 131 R CB -0.344 29.967 30.300 0.017 0.000 0.860 131 R HN 0.563 nan 8.270 nan 0.000 0.473 132 G N 1.023 109.829 108.800 0.010 0.000 2.175 132 G HA2 -0.367 3.593 3.960 0.000 0.000 0.265 132 G HA3 -0.367 3.593 3.960 0.000 0.000 0.265 132 G C 0.574 175.483 174.900 0.015 0.000 0.979 132 G CA 0.765 45.871 45.100 0.010 0.000 0.663 132 G HN 0.470 nan 8.290 nan 0.000 0.533 133 E N -0.677 119.538 120.200 0.025 0.000 2.208 133 E HA -0.158 4.192 4.350 0.000 0.000 0.202 133 E C 1.722 178.333 176.600 0.019 0.000 1.014 133 E CA 1.623 58.041 56.400 0.029 0.000 0.819 133 E CB 0.055 29.787 29.700 0.054 0.000 0.735 133 E HN 0.655 nan 8.360 nan 0.000 0.469 134 R N 0.000 120.509 120.500 0.015 0.000 2.786 134 R HA 0.000 4.340 4.340 0.000 0.000 0.208 134 R CA 0.000 56.107 56.100 0.011 0.000 0.921 134 R CB 0.000 30.306 30.300 0.010 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535