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 1yvw_1_D DATA FIRST_RESID 4 DATA SEQUENCE AFKLLYKTIE ERKGSPLPES YTNYLFSKGE DKILKKIGEE CAEVIIACKN DATA SEQUENCE NDKEEVVKEX VDVFYHCFVL LAEKNIALED VXREVKERNG KL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.616 177.584 0.054 0.000 1.274 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 5 F N 1.979 122.044 119.950 0.193 0.000 2.186 5 F HA 0.007 4.534 4.527 0.000 0.000 0.299 5 F C 2.171 178.174 175.800 0.338 0.000 1.090 5 F CA 2.038 60.239 58.000 0.335 0.000 1.307 5 F CB -0.034 39.153 39.000 0.311 0.000 1.019 5 F HN 0.197 nan 8.300 nan 0.000 0.489 6 K N -0.434 120.178 120.400 0.353 0.000 2.097 6 K HA -0.110 4.210 4.320 0.000 0.000 0.205 6 K C 2.043 178.786 176.600 0.238 0.000 1.050 6 K CA 0.641 57.061 56.287 0.221 0.000 0.938 6 K CB -0.325 32.251 32.500 0.128 0.000 0.718 6 K HN 0.157 nan 8.250 nan 0.000 0.442 7 L N 1.129 122.472 121.223 0.201 0.000 2.046 7 L HA -0.136 4.204 4.340 0.000 0.000 0.208 7 L C 2.265 179.254 176.870 0.198 0.000 1.077 7 L CA 1.311 56.246 54.840 0.159 0.000 0.747 7 L CB -0.761 41.361 42.059 0.106 0.000 0.896 7 L HN 0.186 nan 8.230 nan 0.000 0.432 8 L N -0.987 120.398 121.223 0.269 0.000 2.017 8 L HA -0.275 4.065 4.340 0.000 0.000 0.208 8 L C 2.481 179.585 176.870 0.389 0.000 1.073 8 L CA 1.794 56.832 54.840 0.330 0.000 0.745 8 L CB -0.990 41.311 42.059 0.404 0.000 0.894 8 L HN 0.290 nan 8.230 nan 0.000 0.432 9 Y N 0.354 120.848 120.300 0.323 0.000 2.145 9 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 9 Y C 2.449 178.406 175.900 0.096 0.000 1.145 9 Y CA 2.130 60.321 58.100 0.152 0.000 1.148 9 Y CB -0.137 38.234 38.460 -0.147 0.000 0.981 9 Y HN 0.178 nan 8.280 nan 0.000 0.507 10 K N -0.810 119.684 120.400 0.158 0.000 2.063 10 K HA -0.157 4.163 4.320 0.000 0.000 0.208 10 K C 1.958 178.561 176.600 0.006 0.000 1.048 10 K CA 2.022 58.344 56.287 0.058 0.000 0.928 10 K CB -0.417 32.149 32.500 0.110 0.000 0.713 10 K HN 0.291 nan 8.250 nan 0.000 0.442 11 T N 1.667 116.259 114.554 0.063 0.000 2.746 11 T HA -0.095 4.255 4.350 0.000 0.000 0.267 11 T C 1.901 176.641 174.700 0.065 0.000 1.039 11 T CA 1.095 63.237 62.100 0.071 0.000 1.142 11 T CB -0.168 68.764 68.868 0.107 0.000 0.866 11 T HN 0.144 nan 8.240 nan 0.000 0.444 12 I N 0.716 121.318 120.570 0.053 0.000 2.315 12 I HA -0.106 4.064 4.170 0.000 0.000 0.248 12 I C 2.793 178.929 176.117 0.032 0.000 1.117 12 I CA 1.049 62.390 61.300 0.067 0.000 1.404 12 I CB -0.260 37.754 38.000 0.023 0.000 1.071 12 I HN 0.169 nan 8.210 nan 0.000 0.419 13 E N 0.869 120.971 120.200 -0.163 0.000 2.072 13 E HA -0.213 4.137 4.350 0.000 0.000 0.191 13 E C 2.007 178.547 176.600 -0.100 0.000 0.985 13 E CA 1.160 57.436 56.400 -0.206 0.000 0.801 13 E CB -0.074 29.449 29.700 -0.296 0.000 0.750 13 E HN 0.562 nan 8.360 nan 0.000 0.452 14 E N 0.142 120.317 120.200 -0.042 0.000 2.153 14 E HA -0.129 4.221 4.350 0.000 0.000 0.194 14 E C 2.069 178.674 176.600 0.010 0.000 0.988 14 E CA 0.476 56.868 56.400 -0.013 0.000 0.811 14 E CB 0.100 29.807 29.700 0.011 0.000 0.746 14 E HN -0.017 nan 8.360 nan 0.000 0.466 15 R N 0.809 121.344 120.500 0.058 0.000 2.153 15 R HA -0.024 4.316 4.340 0.000 0.000 0.218 15 R C 1.999 178.351 176.300 0.087 0.000 1.072 15 R CA 0.698 56.867 56.100 0.115 0.000 0.990 15 R CB -0.181 30.241 30.300 0.203 0.000 0.889 15 R HN 0.100 nan 8.270 nan 0.000 0.452 16 K N -0.123 120.246 120.400 -0.051 0.000 2.217 16 K HA -0.055 4.265 4.320 0.000 0.000 0.202 16 K C 1.774 178.237 176.600 -0.228 0.000 1.051 16 K CA 1.352 57.405 56.287 -0.390 0.000 0.952 16 K CB -0.028 32.017 32.500 -0.758 0.000 0.736 16 K HN 0.206 nan 8.250 nan 0.000 0.453 17 G N -0.761 107.961 108.800 -0.129 0.000 2.510 17 G HA2 -0.022 3.938 3.960 0.000 0.000 0.212 17 G HA3 -0.022 3.938 3.960 0.000 0.000 0.212 17 G C 0.209 175.082 174.900 -0.045 0.000 1.151 17 G CA -0.081 44.966 45.100 -0.088 0.000 0.817 17 G HN 0.158 nan 8.290 nan 0.000 0.534 18 S N 2.692 118.380 115.700 -0.019 0.000 2.328 18 S HA 0.399 4.869 4.470 0.000 0.000 0.204 18 S C -2.686 171.930 174.600 0.026 0.000 1.475 18 S CA -0.840 57.362 58.200 0.003 0.000 1.148 18 S CB 1.837 65.042 63.200 0.009 0.000 1.077 18 S HN 0.204 nan 8.310 nan 0.000 0.479 19 P HA 0.233 nan 4.420 nan 0.000 0.271 19 P C -1.049 176.285 177.300 0.058 0.000 1.220 19 P CA -0.280 62.854 63.100 0.056 0.000 0.768 19 P CB 0.743 32.471 31.700 0.046 0.000 0.848 20 L N 5.927 127.195 121.223 0.076 0.000 2.401 20 L HA 0.273 4.613 4.340 0.000 0.000 0.263 20 L C -1.651 175.270 176.870 0.084 0.000 1.004 20 L CA -2.089 52.792 54.840 0.069 0.000 0.881 20 L CB 2.042 44.140 42.059 0.065 0.000 1.219 20 L HN 0.104 nan 8.230 nan 0.000 0.441 21 P HA -0.217 nan 4.420 nan 0.000 0.218 21 P C 0.777 178.136 177.300 0.099 0.000 1.146 21 P CA 1.271 64.428 63.100 0.095 0.000 0.820 21 P CB 0.360 32.105 31.700 0.075 0.000 0.778 22 E N -0.575 119.671 120.200 0.076 0.000 2.208 22 E HA -0.058 4.292 4.350 0.000 0.000 0.193 22 E C 0.938 177.587 176.600 0.081 0.000 0.988 22 E CA 0.526 56.964 56.400 0.063 0.000 0.828 22 E CB -0.687 29.040 29.700 0.044 0.000 0.763 22 E HN 0.300 nan 8.360 nan 0.000 0.478 23 S N -0.384 115.379 115.700 0.105 0.000 2.584 23 S HA 0.070 4.540 4.470 0.000 0.000 0.273 23 S C 0.740 175.461 174.600 0.201 0.000 1.311 23 S CA -0.797 57.485 58.200 0.135 0.000 1.034 23 S CB 0.737 64.012 63.200 0.125 0.000 0.939 23 S HN 0.214 nan 8.310 nan 0.000 0.513 24 Y N 3.409 123.757 120.300 0.078 0.000 2.242 24 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 24 Y C 2.382 178.381 175.900 0.164 0.000 1.137 24 Y CA 2.255 60.430 58.100 0.125 0.000 1.181 24 Y CB -1.096 37.403 38.460 0.065 0.000 0.989 24 Y HN 0.818 nan 8.280 nan 0.000 0.527 25 T N 0.715 115.293 114.554 0.041 0.000 2.746 25 T HA -0.181 4.169 4.350 0.000 0.000 0.267 25 T C 1.691 176.251 174.700 -0.234 0.000 1.039 25 T CA 1.594 63.589 62.100 -0.174 0.000 1.142 25 T CB -0.272 68.602 68.868 0.010 0.000 0.866 25 T HN 0.414 nan 8.240 nan 0.000 0.444 26 N N 0.380 119.112 118.700 0.054 0.000 2.270 26 N HA -0.064 4.676 4.740 0.000 0.000 0.181 26 N C 1.641 177.208 175.510 0.096 0.000 1.016 26 N CA 0.780 53.930 53.050 0.167 0.000 0.870 26 N CB -0.331 38.262 38.487 0.176 0.000 0.979 26 N HN 0.475 nan 8.380 nan 0.000 0.431 27 Y N 1.995 122.266 120.300 -0.048 0.000 2.181 27 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 27 Y C 2.176 178.000 175.900 -0.126 0.000 1.146 27 Y CA 1.232 59.302 58.100 -0.049 0.000 1.164 27 Y CB -0.454 38.002 38.460 -0.007 0.000 0.982 27 Y HN -0.057 nan 8.280 nan 0.000 0.515 28 L N -1.438 119.548 121.223 -0.396 0.000 2.027 28 L HA -0.205 4.135 4.340 0.000 0.000 0.206 28 L C 2.238 178.900 176.870 -0.347 0.000 1.074 28 L CA 1.173 55.712 54.840 -0.501 0.000 0.745 28 L CB -0.728 40.967 42.059 -0.608 0.000 0.898 28 L HN 0.160 nan 8.230 nan 0.000 0.433 29 F N 0.412 120.263 119.950 -0.165 0.000 2.171 29 F HA -0.228 4.299 4.527 0.000 0.000 0.300 29 F C 3.002 178.730 175.800 -0.121 0.000 1.090 29 F CA 1.368 59.296 58.000 -0.119 0.000 1.293 29 F CB -1.132 37.818 39.000 -0.083 0.000 1.013 29 F HN 0.183 nan 8.300 nan 0.000 0.486 30 S N -0.324 115.398 115.700 0.036 0.000 2.368 30 S HA -0.138 4.332 4.470 0.000 0.000 0.224 30 S C 1.993 176.535 174.600 -0.096 0.000 1.029 30 S CA 0.781 58.968 58.200 -0.022 0.000 0.988 30 S CB -0.315 62.873 63.200 -0.021 0.000 0.838 30 S HN 0.168 nan 8.310 nan 0.000 0.462 31 K N 1.703 121.963 120.400 -0.232 0.000 2.217 31 K HA 0.247 4.567 4.320 0.000 0.000 0.202 31 K C 1.513 178.040 176.600 -0.122 0.000 1.051 31 K CA 0.799 56.950 56.287 -0.227 0.000 0.952 31 K CB -1.175 31.082 32.500 -0.406 0.000 0.736 31 K HN 0.660 nan 8.250 nan 0.000 0.453 32 G N 1.253 110.000 108.800 -0.088 0.000 2.725 32 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 32 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 32 G C 0.638 175.524 174.900 -0.025 0.000 1.357 32 G CA 0.176 45.263 45.100 -0.023 0.000 0.866 32 G HN 0.187 nan 8.290 nan 0.000 0.548 33 E N -0.691 119.513 120.200 0.006 0.000 2.086 33 E HA -0.288 4.062 4.350 0.000 0.000 0.205 33 E C 1.878 178.477 176.600 -0.000 0.000 1.027 33 E CA 2.348 58.754 56.400 0.011 0.000 0.830 33 E CB -0.193 29.517 29.700 0.018 0.000 0.751 33 E HN 0.504 nan 8.360 nan 0.000 0.456 34 D N -0.153 120.242 120.400 -0.007 0.000 2.178 34 D HA -0.153 4.487 4.640 0.000 0.000 0.201 34 D C 1.857 178.150 176.300 -0.012 0.000 0.980 34 D CA 1.133 55.129 54.000 -0.007 0.000 0.842 34 D CB -0.202 40.594 40.800 -0.006 0.000 0.948 34 D HN 0.078 nan 8.370 nan 0.000 0.472 35 K N 0.711 121.092 120.400 -0.030 0.000 2.062 35 K HA 0.019 4.339 4.320 0.000 0.000 0.205 35 K C 1.998 178.589 176.600 -0.015 0.000 1.051 35 K CA 0.676 56.944 56.287 -0.033 0.000 0.941 35 K CB -0.352 32.089 32.500 -0.099 0.000 0.719 35 K HN 0.107 nan 8.250 nan 0.000 0.440 36 I N 0.529 121.086 120.570 -0.021 0.000 2.226 36 I HA -0.275 3.895 4.170 0.000 0.000 0.245 36 I C 2.047 178.173 176.117 0.015 0.000 1.100 36 I CA 1.098 62.407 61.300 0.014 0.000 1.374 36 I CB -0.298 37.702 38.000 -0.000 0.000 1.057 36 I HN 0.086 nan 8.210 nan 0.000 0.413 37 L N 0.479 121.709 121.223 0.010 0.000 2.083 37 L HA -0.211 4.129 4.340 0.000 0.000 0.209 37 L C 2.551 179.419 176.870 -0.003 0.000 1.083 37 L CA 1.503 56.350 54.840 0.012 0.000 0.752 37 L CB -0.580 41.487 42.059 0.014 0.000 0.899 37 L HN 0.182 nan 8.230 nan 0.000 0.433 38 K N -0.231 120.164 120.400 -0.007 0.000 2.057 38 K HA -0.144 4.176 4.320 0.000 0.000 0.207 38 K C 2.205 178.783 176.600 -0.037 0.000 1.049 38 K CA 0.981 57.262 56.287 -0.010 0.000 0.931 38 K CB -0.001 32.501 32.500 0.003 0.000 0.714 38 K HN 0.093 nan 8.250 nan 0.000 0.440 39 K N 0.908 121.265 120.400 -0.072 0.000 2.057 39 K HA -0.082 4.238 4.320 0.000 0.000 0.207 39 K C 2.071 178.535 176.600 -0.225 0.000 1.049 39 K CA 1.207 57.372 56.287 -0.203 0.000 0.931 39 K CB -0.274 31.985 32.500 -0.402 0.000 0.714 39 K HN 0.213 nan 8.250 nan 0.000 0.440 40 I N 0.384 120.879 120.570 -0.123 0.000 2.226 40 I HA -0.202 3.968 4.170 0.000 0.000 0.245 40 I C 2.407 178.513 176.117 -0.018 0.000 1.100 40 I CA 1.416 62.695 61.300 -0.035 0.000 1.374 40 I CB -0.592 37.429 38.000 0.036 0.000 1.057 40 I HN 0.216 nan 8.210 nan 0.000 0.413 41 G N 0.087 108.876 108.800 -0.018 0.000 2.402 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 41 G C 1.539 176.430 174.900 -0.015 0.000 1.162 41 G CA 0.719 45.814 45.100 -0.007 0.000 0.777 41 G HN 0.449 nan 8.290 nan 0.000 0.539 42 E N 0.137 120.319 120.200 -0.030 0.000 2.051 42 E HA -0.160 4.190 4.350 0.000 0.000 0.192 42 E C 2.323 178.904 176.600 -0.031 0.000 0.991 42 E CA 1.264 57.647 56.400 -0.029 0.000 0.799 42 E CB -0.084 29.595 29.700 -0.035 0.000 0.748 42 E HN 0.344 nan 8.360 nan 0.000 0.449 43 E N 0.137 120.309 120.200 -0.046 0.000 2.110 43 E HA -0.161 4.189 4.350 0.000 0.000 0.193 43 E C 2.038 178.628 176.600 -0.017 0.000 0.988 43 E CA 1.063 57.444 56.400 -0.031 0.000 0.804 43 E CB -0.500 29.183 29.700 -0.027 0.000 0.745 43 E HN 0.404 nan 8.360 nan 0.000 0.458 44 C N 0.024 119.320 119.300 -0.006 0.000 2.429 44 C HA -0.014 4.446 4.460 0.000 0.000 0.277 44 C C 2.700 177.688 174.990 -0.003 0.000 1.262 44 C CA 1.278 60.298 59.018 0.004 0.000 1.733 44 C CB -1.097 26.653 27.740 0.017 0.000 2.010 44 C HN 0.462 nan 8.230 nan 0.000 0.483 45 A N 0.340 123.156 122.820 -0.006 0.000 1.902 45 A HA -0.143 4.177 4.320 0.000 0.000 0.217 45 A C 2.133 179.710 177.584 -0.011 0.000 1.181 45 A CA 1.780 53.813 52.037 -0.006 0.000 0.623 45 A CB -0.735 18.261 19.000 -0.007 0.000 0.818 45 A HN 0.790 nan 8.150 nan 0.000 0.443 46 E N -0.311 119.880 120.200 -0.016 0.000 2.153 46 E HA -0.119 4.231 4.350 0.000 0.000 0.194 46 E C 1.968 178.554 176.600 -0.023 0.000 0.988 46 E CA 1.241 57.629 56.400 -0.020 0.000 0.811 46 E CB -0.248 29.437 29.700 -0.024 0.000 0.746 46 E HN 0.431 nan 8.360 nan 0.000 0.466 47 V N 1.488 121.387 119.914 -0.025 0.000 2.358 47 V HA -0.231 3.889 4.120 0.000 0.000 0.246 47 V C 2.234 178.317 176.094 -0.018 0.000 1.047 47 V CA 1.310 63.593 62.300 -0.029 0.000 1.035 47 V CB -0.309 31.494 31.823 -0.034 0.000 0.658 47 V HN 0.234 nan 8.190 nan 0.000 0.452 48 I N -0.343 120.221 120.570 -0.010 0.000 2.142 48 I HA -0.265 3.905 4.170 0.000 0.000 0.240 48 I C 2.282 178.394 176.117 -0.007 0.000 1.078 48 I CA 1.880 63.177 61.300 -0.005 0.000 1.343 48 I CB -0.315 37.684 38.000 -0.001 0.000 1.046 48 I HN 0.225 nan 8.210 nan 0.000 0.405 49 I N 0.759 121.323 120.570 -0.010 0.000 2.179 49 I HA -0.303 3.867 4.170 0.000 0.000 0.242 49 I C 2.794 178.904 176.117 -0.012 0.000 1.088 49 I CA 1.452 62.746 61.300 -0.010 0.000 1.357 49 I CB -0.511 37.482 38.000 -0.011 0.000 1.051 49 I HN 0.194 nan 8.210 nan 0.000 0.409 50 A N -0.353 122.457 122.820 -0.016 0.000 1.902 50 A HA -0.286 4.034 4.320 0.000 0.000 0.217 50 A C 2.529 180.104 177.584 -0.015 0.000 1.181 50 A CA 1.903 53.929 52.037 -0.019 0.000 0.623 50 A CB -1.340 17.645 19.000 -0.026 0.000 0.818 50 A HN 0.630 nan 8.150 nan 0.000 0.443 51 C N -0.354 118.938 119.300 -0.013 0.000 2.429 51 C HA -0.044 4.416 4.460 0.000 0.000 0.277 51 C C 2.554 177.541 174.990 -0.006 0.000 1.262 51 C CA 1.482 60.494 59.018 -0.009 0.000 1.733 51 C CB -0.923 26.813 27.740 -0.006 0.000 2.010 51 C HN 0.487 nan 8.230 nan 0.000 0.483 52 K N 0.948 121.345 120.400 -0.006 0.000 2.288 52 K HA 0.003 4.323 4.320 0.000 0.000 0.201 52 K C 1.416 178.013 176.600 -0.005 0.000 1.048 52 K CA 0.859 57.144 56.287 -0.004 0.000 0.956 52 K CB -0.654 31.844 32.500 -0.004 0.000 0.746 52 K HN 0.551 nan 8.250 nan 0.000 0.461 53 N N 1.289 119.984 118.700 -0.008 0.000 2.467 53 N HA -0.042 4.698 4.740 0.000 0.000 0.184 53 N C -0.231 175.274 175.510 -0.008 0.000 1.106 53 N CA 0.145 53.190 53.050 -0.008 0.000 0.892 53 N CB -0.016 38.465 38.487 -0.011 0.000 0.969 53 N HN 0.135 nan 8.380 nan 0.000 0.454 54 N N 0.930 119.626 118.700 -0.008 0.000 2.741 54 N HA -0.193 4.547 4.740 0.000 0.000 0.250 54 N C -0.908 174.597 175.510 -0.009 0.000 1.115 54 N CA 0.687 53.733 53.050 -0.007 0.000 0.724 54 N CB -1.217 37.267 38.487 -0.005 0.000 1.090 54 N HN 0.325 nan 8.380 nan 0.000 0.558 55 D N 1.005 121.398 120.400 -0.012 0.000 2.441 55 D HA 0.177 4.817 4.640 0.000 0.000 0.221 55 D C 1.153 177.443 176.300 -0.017 0.000 1.156 55 D CA -0.181 53.810 54.000 -0.015 0.000 0.896 55 D CB 0.498 41.288 40.800 -0.017 0.000 1.028 55 D HN 0.165 nan 8.370 nan 0.000 0.509 56 K N 1.936 122.327 120.400 -0.014 0.000 2.057 56 K HA -0.146 4.174 4.320 0.000 0.000 0.207 56 K C 1.537 178.124 176.600 -0.021 0.000 1.049 56 K CA 1.029 57.307 56.287 -0.015 0.000 0.931 56 K CB 0.323 32.817 32.500 -0.010 0.000 0.714 56 K HN 0.481 nan 8.250 nan 0.000 0.440 57 E N 0.606 120.793 120.200 -0.022 0.000 2.085 57 E HA -0.227 4.123 4.350 0.000 0.000 0.194 57 E C 2.014 178.593 176.600 -0.035 0.000 0.994 57 E CA 1.144 57.527 56.400 -0.027 0.000 0.801 57 E CB 0.047 29.732 29.700 -0.026 0.000 0.743 57 E HN 0.193 nan 8.360 nan 0.000 0.453 58 E N 0.388 120.568 120.200 -0.033 0.000 2.106 58 E HA -0.120 4.230 4.350 0.000 0.000 0.192 58 E C 1.975 178.548 176.600 -0.045 0.000 0.984 58 E CA 0.527 56.905 56.400 -0.038 0.000 0.806 58 E CB -0.010 29.671 29.700 -0.032 0.000 0.750 58 E HN 0.012 nan 8.360 nan 0.000 0.458 59 V N -0.328 119.562 119.914 -0.041 0.000 2.343 59 V HA -0.247 3.873 4.120 0.000 0.000 0.247 59 V C 2.307 178.358 176.094 -0.071 0.000 1.051 59 V CA 1.583 63.854 62.300 -0.048 0.000 1.036 59 V CB -0.425 31.378 31.823 -0.033 0.000 0.654 59 V HN 0.163 nan 8.190 nan 0.000 0.451 60 V N -0.410 119.467 119.914 -0.062 0.000 2.307 60 V HA -0.250 3.870 4.120 0.000 0.000 0.245 60 V C 2.430 178.466 176.094 -0.098 0.000 1.045 60 V CA 1.959 64.214 62.300 -0.075 0.000 1.024 60 V CB -0.676 31.118 31.823 -0.047 0.000 0.651 60 V HN 0.523 nan 8.190 nan 0.000 0.449 61 K N -0.333 120.020 120.400 -0.079 0.000 2.026 61 K HA -0.100 4.220 4.320 0.000 0.000 0.208 61 K C 1.143 177.690 176.600 -0.089 0.000 1.048 61 K CA 0.783 57.022 56.287 -0.080 0.000 0.929 61 K CB -0.128 32.333 32.500 -0.065 0.000 0.713 61 K HN 0.430 nan 8.250 nan 0.000 0.439 65 D N 0.928 121.308 120.400 -0.033 0.000 2.117 65 D HA -0.103 4.537 4.640 0.000 0.000 0.198 65 D C 1.979 178.464 176.300 0.308 0.000 0.982 65 D CA 1.900 55.993 54.000 0.156 0.000 0.828 65 D CB 0.373 41.239 40.800 0.111 0.000 0.967 65 D HN 0.316 nan 8.370 nan 0.000 0.464 66 V N 1.145 121.121 119.914 0.104 0.000 2.343 66 V HA -0.232 3.888 4.120 0.000 0.000 0.247 66 V C 2.333 178.615 176.094 0.312 0.000 1.051 66 V CA 1.157 63.557 62.300 0.167 0.000 1.036 66 V CB -0.565 31.293 31.823 0.058 0.000 0.654 66 V HN 0.100 nan 8.190 nan 0.000 0.451 67 F N -0.292 119.681 119.950 0.038 0.000 2.134 67 F HA -0.143 4.384 4.527 0.000 0.000 0.299 67 F C 2.396 178.024 175.800 -0.287 0.000 1.097 67 F CA 1.203 59.109 58.000 -0.157 0.000 1.264 67 F CB -1.556 37.364 39.000 -0.135 0.000 1.001 67 F HN 0.284 nan 8.300 nan 0.000 0.479 68 Y N 0.586 120.886 120.300 0.001 0.000 2.145 68 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 68 Y C 2.804 178.685 175.900 -0.031 0.000 1.145 68 Y CA 2.104 60.163 58.100 -0.068 0.000 1.148 68 Y CB -0.864 37.540 38.460 -0.094 0.000 0.981 68 Y HN 0.088 nan 8.280 nan 0.000 0.507 69 H N -1.558 117.507 119.070 -0.009 0.000 2.423 69 H HA -0.156 4.400 4.556 0.000 0.000 0.297 69 H C 2.409 177.720 175.328 -0.028 0.000 1.075 69 H CA 1.491 57.483 56.048 -0.095 0.000 1.342 69 H CB -0.557 29.257 29.762 0.087 0.000 1.395 69 H HN 0.448 nan 8.280 nan 0.000 0.530 70 C N 0.239 119.648 119.300 0.182 0.000 2.440 70 C HA -0.092 4.368 4.460 0.000 0.000 0.278 70 C C 2.788 177.992 174.990 0.357 0.000 1.295 70 C CA 0.440 59.594 59.018 0.228 0.000 1.738 70 C CB -1.397 26.486 27.740 0.238 0.000 1.987 70 C HN 0.474 nan 8.230 nan 0.000 0.492 71 F N 0.137 120.125 119.950 0.063 0.000 2.186 71 F HA -0.138 4.389 4.527 0.000 0.000 0.299 71 F C 2.389 178.200 175.800 0.018 0.000 1.090 71 F CA 0.687 58.760 58.000 0.122 0.000 1.307 71 F CB -0.350 38.765 39.000 0.192 0.000 1.019 71 F HN 0.014 nan 8.300 nan 0.000 0.489 72 V N 0.329 120.232 119.914 -0.019 0.000 2.343 72 V HA -0.308 3.812 4.120 0.000 0.000 0.247 72 V C 2.214 178.327 176.094 0.033 0.000 1.051 72 V CA 1.519 63.709 62.300 -0.182 0.000 1.036 72 V CB -0.595 30.877 31.823 -0.584 0.000 0.654 72 V HN 0.268 nan 8.190 nan 0.000 0.451 73 L N -0.509 120.749 121.223 0.059 0.000 2.046 73 L HA -0.144 4.196 4.340 0.000 0.000 0.208 73 L C 2.188 179.141 176.870 0.139 0.000 1.077 73 L CA 1.819 56.719 54.840 0.100 0.000 0.747 73 L CB -0.435 41.682 42.059 0.096 0.000 0.896 73 L HN 0.199 nan 8.230 nan 0.000 0.432 74 L N -0.770 120.559 121.223 0.177 0.000 1.994 74 L HA -0.223 4.117 4.340 0.000 0.000 0.208 74 L C 2.718 179.697 176.870 0.181 0.000 1.071 74 L CA 1.374 56.319 54.840 0.177 0.000 0.745 74 L CB -1.047 41.142 42.059 0.216 0.000 0.892 74 L HN 0.380 nan 8.230 nan 0.000 0.431 75 A N 0.026 122.966 122.820 0.200 0.000 1.908 75 A HA -0.290 4.030 4.320 0.000 0.000 0.218 75 A C 2.176 179.806 177.584 0.077 0.000 1.181 75 A CA 2.128 54.221 52.037 0.094 0.000 0.627 75 A CB -0.563 18.479 19.000 0.070 0.000 0.818 75 A HN 0.455 nan 8.150 nan 0.000 0.445 76 E N 0.158 120.495 120.200 0.228 0.000 2.110 76 E HA -0.148 4.202 4.350 0.000 0.000 0.193 76 E C 1.492 178.132 176.600 0.067 0.000 0.988 76 E CA 1.456 57.963 56.400 0.178 0.000 0.804 76 E CB -0.058 29.808 29.700 0.277 0.000 0.745 76 E HN 0.375 nan 8.360 nan 0.000 0.458 77 K N 0.527 120.970 120.400 0.072 0.000 2.444 77 K HA 0.096 4.416 4.320 0.000 0.000 0.193 77 K C -0.286 176.329 176.600 0.026 0.000 1.024 77 K CA 0.460 56.771 56.287 0.041 0.000 1.077 77 K CB -0.384 32.144 32.500 0.045 0.000 0.833 77 K HN 0.254 nan 8.250 nan 0.000 0.517 78 N N 0.902 119.617 118.700 0.025 0.000 2.738 78 N HA -0.181 4.559 4.740 0.000 0.000 0.249 78 N C -1.062 174.465 175.510 0.029 0.000 1.047 78 N CA 0.267 53.327 53.050 0.016 0.000 0.707 78 N CB -1.303 37.179 38.487 -0.008 0.000 0.937 78 N HN 0.237 nan 8.380 nan 0.000 0.545 79 I N 0.463 121.065 120.570 0.052 0.000 2.339 79 I HA 0.465 4.635 4.170 0.000 0.000 0.290 79 I C 0.836 176.968 176.117 0.025 0.000 0.994 79 I CA -0.854 60.461 61.300 0.024 0.000 1.191 79 I CB 1.348 39.356 38.000 0.014 0.000 1.343 79 I HN 0.207 nan 8.210 nan 0.000 0.458 80 A N 5.406 128.212 122.820 -0.023 0.000 2.498 80 A HA 0.102 4.422 4.320 0.000 0.000 0.239 80 A C 0.933 178.349 177.584 -0.281 0.000 1.068 80 A CA -0.269 51.719 52.037 -0.081 0.000 0.766 80 A CB 0.388 19.347 19.000 -0.068 0.000 1.003 80 A HN 0.827 nan 8.150 nan 0.000 0.497 81 L N 2.048 122.901 121.223 -0.618 0.000 2.083 81 L HA -0.180 4.160 4.340 0.000 0.000 0.209 81 L C 2.408 179.006 176.870 -0.454 0.000 1.083 81 L CA 2.772 57.092 54.840 -0.867 0.000 0.752 81 L CB -0.695 40.519 42.059 -1.409 0.000 0.899 81 L HN 0.923 nan 8.230 nan 0.000 0.433 82 E N -1.853 118.165 120.200 -0.303 0.000 2.204 82 E HA -0.250 4.100 4.350 0.000 0.000 0.195 82 E C 1.388 177.895 176.600 -0.156 0.000 0.990 82 E CA 1.322 57.607 56.400 -0.190 0.000 0.821 82 E CB -0.499 29.125 29.700 -0.126 0.000 0.750 82 E HN 0.474 nan 8.360 nan 0.000 0.477 83 D N 1.178 121.485 120.400 -0.155 0.000 2.117 83 D HA -0.046 4.594 4.640 0.000 0.000 0.197 83 D C 1.054 177.279 176.300 -0.124 0.000 0.987 83 D CA 0.654 54.585 54.000 -0.115 0.000 0.829 83 D CB -0.126 40.617 40.800 -0.096 0.000 0.961 83 D HN 0.041 nan 8.370 nan 0.000 0.460 87 E N 1.664 121.822 120.200 -0.070 0.000 2.077 87 E HA -0.080 4.270 4.350 0.000 0.000 0.193 87 E C 1.577 178.140 176.600 -0.063 0.000 0.989 87 E CA 1.839 58.203 56.400 -0.061 0.000 0.800 87 E CB 0.050 29.712 29.700 -0.064 0.000 0.746 87 E HN 0.160 nan 8.360 nan 0.000 0.452 88 V N 0.943 120.809 119.914 -0.080 0.000 2.343 88 V HA -0.253 3.867 4.120 0.000 0.000 0.247 88 V C 2.213 178.272 176.094 -0.058 0.000 1.051 88 V CA 2.175 64.427 62.300 -0.080 0.000 1.036 88 V CB -0.460 31.297 31.823 -0.110 0.000 0.654 88 V HN 0.255 nan 8.190 nan 0.000 0.451 89 K N -0.102 120.265 120.400 -0.054 0.000 2.057 89 K HA -0.216 4.104 4.320 0.000 0.000 0.206 89 K C 2.242 178.823 176.600 -0.032 0.000 1.050 89 K CA 1.626 57.889 56.287 -0.039 0.000 0.935 89 K CB -0.173 32.304 32.500 -0.037 0.000 0.715 89 K HN 0.563 nan 8.250 nan 0.000 0.439 90 E N 1.123 121.302 120.200 -0.034 0.000 2.077 90 E HA -0.239 4.111 4.350 0.000 0.000 0.193 90 E C 2.159 178.744 176.600 -0.025 0.000 0.989 90 E CA 1.094 57.477 56.400 -0.028 0.000 0.800 90 E CB 0.104 29.787 29.700 -0.029 0.000 0.746 90 E HN 0.008 nan 8.360 nan 0.000 0.452 91 R N 1.009 121.492 120.500 -0.029 0.000 2.096 91 R HA -0.089 4.251 4.340 0.000 0.000 0.235 91 R C 2.122 178.410 176.300 -0.020 0.000 1.127 91 R CA 1.560 57.645 56.100 -0.025 0.000 0.968 91 R CB -0.430 29.851 30.300 -0.032 0.000 0.861 91 R HN 0.203 nan 8.270 nan 0.000 0.440 92 N N -0.426 118.261 118.700 -0.022 0.000 2.084 92 N HA -0.098 4.642 4.740 0.000 0.000 0.190 92 N C 1.615 177.118 175.510 -0.012 0.000 1.030 92 N CA 1.617 54.657 53.050 -0.016 0.000 0.849 92 N CB -0.459 38.018 38.487 -0.018 0.000 1.012 92 N HN 0.409 nan 8.380 nan 0.000 0.423 93 G N 1.330 110.123 108.800 -0.013 0.000 2.418 93 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 93 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 93 G C 1.677 176.572 174.900 -0.009 0.000 1.158 93 G CA 0.688 45.782 45.100 -0.010 0.000 0.771 93 G HN 0.353 nan 8.290 nan 0.000 0.545 94 K N -0.651 119.743 120.400 -0.010 0.000 2.063 94 K HA -0.036 4.284 4.320 0.000 0.000 0.208 94 K C 0.943 177.540 176.600 -0.005 0.000 1.048 94 K CA 0.238 56.520 56.287 -0.008 0.000 0.928 94 K CB -0.284 32.210 32.500 -0.009 0.000 0.713 94 K HN 0.152 nan 8.250 nan 0.000 0.442 95 L N 0.000 121.220 121.223 -0.005 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 95 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502