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_C 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 0.053 0.000 1.274 4 A CA 0.000 52.037 52.037 0.001 0.000 0.836 4 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 5 F N 1.956 122.018 119.950 0.187 0.000 2.186 5 F HA 0.014 4.541 4.527 0.000 0.000 0.299 5 F C 2.168 178.168 175.800 0.333 0.000 1.090 5 F CA 2.040 60.236 58.000 0.328 0.000 1.307 5 F CB -0.030 39.149 39.000 0.300 0.000 1.019 5 F HN 0.194 nan 8.300 nan 0.000 0.489 6 K N -0.449 120.161 120.400 0.351 0.000 2.097 6 K HA -0.110 4.210 4.320 0.000 0.000 0.205 6 K C 2.039 178.781 176.600 0.237 0.000 1.050 6 K CA 0.647 57.066 56.287 0.220 0.000 0.938 6 K CB -0.328 32.249 32.500 0.128 0.000 0.718 6 K HN 0.152 nan 8.250 nan 0.000 0.442 7 L N 1.129 122.472 121.223 0.199 0.000 2.046 7 L HA -0.136 4.204 4.340 0.000 0.000 0.208 7 L C 2.259 179.246 176.870 0.195 0.000 1.077 7 L CA 1.314 56.248 54.840 0.157 0.000 0.747 7 L CB -0.759 41.363 42.059 0.105 0.000 0.896 7 L HN 0.187 nan 8.230 nan 0.000 0.432 8 L N -1.021 120.363 121.223 0.267 0.000 2.017 8 L HA -0.271 4.069 4.340 0.000 0.000 0.208 8 L C 2.478 179.577 176.870 0.382 0.000 1.073 8 L CA 1.779 56.815 54.840 0.326 0.000 0.745 8 L CB -0.982 41.317 42.059 0.400 0.000 0.894 8 L HN 0.289 nan 8.230 nan 0.000 0.432 9 Y N 0.356 120.846 120.300 0.315 0.000 2.145 9 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 9 Y C 2.442 178.396 175.900 0.090 0.000 1.145 9 Y CA 2.107 60.295 58.100 0.146 0.000 1.148 9 Y CB -0.141 38.229 38.460 -0.151 0.000 0.981 9 Y HN 0.178 nan 8.280 nan 0.000 0.507 10 K N -0.798 119.684 120.400 0.137 0.000 2.063 10 K HA -0.156 4.164 4.320 0.000 0.000 0.208 10 K C 1.950 178.546 176.600 -0.006 0.000 1.048 10 K CA 2.038 58.348 56.287 0.039 0.000 0.928 10 K CB -0.422 32.138 32.500 0.099 0.000 0.713 10 K HN 0.291 nan 8.250 nan 0.000 0.442 11 T N 1.669 116.256 114.554 0.055 0.000 2.746 11 T HA -0.102 4.248 4.350 0.000 0.000 0.267 11 T C 1.910 176.644 174.700 0.057 0.000 1.039 11 T CA 1.117 63.256 62.100 0.065 0.000 1.142 11 T CB -0.179 68.750 68.868 0.103 0.000 0.866 11 T HN 0.142 nan 8.240 nan 0.000 0.444 12 I N 0.708 121.302 120.570 0.040 0.000 2.315 12 I HA -0.105 4.065 4.170 0.000 0.000 0.248 12 I C 2.804 178.937 176.117 0.027 0.000 1.117 12 I CA 1.051 62.381 61.300 0.050 0.000 1.404 12 I CB -0.256 37.745 38.000 0.002 0.000 1.071 12 I HN 0.163 nan 8.210 nan 0.000 0.419 13 E N 0.856 120.956 120.200 -0.168 0.000 2.072 13 E HA -0.216 4.134 4.350 0.000 0.000 0.191 13 E C 2.008 178.550 176.600 -0.097 0.000 0.985 13 E CA 1.173 57.450 56.400 -0.205 0.000 0.801 13 E CB -0.078 29.438 29.700 -0.308 0.000 0.750 13 E HN 0.562 nan 8.360 nan 0.000 0.452 14 E N 0.122 120.296 120.200 -0.044 0.000 2.204 14 E HA -0.127 4.223 4.350 0.000 0.000 0.195 14 E C 2.067 178.673 176.600 0.011 0.000 0.990 14 E CA 0.464 56.856 56.400 -0.014 0.000 0.821 14 E CB 0.107 29.812 29.700 0.009 0.000 0.750 14 E HN -0.017 nan 8.360 nan 0.000 0.477 15 R N 0.796 121.331 120.500 0.059 0.000 2.153 15 R HA -0.022 4.318 4.340 0.000 0.000 0.218 15 R C 1.996 178.353 176.300 0.095 0.000 1.072 15 R CA 0.694 56.862 56.100 0.115 0.000 0.990 15 R CB -0.181 30.236 30.300 0.195 0.000 0.889 15 R HN 0.098 nan 8.270 nan 0.000 0.452 16 K N -0.120 120.264 120.400 -0.027 0.000 2.217 16 K HA -0.057 4.263 4.320 0.000 0.000 0.202 16 K C 1.770 178.239 176.600 -0.219 0.000 1.051 16 K CA 1.362 57.433 56.287 -0.360 0.000 0.952 16 K CB -0.029 32.036 32.500 -0.725 0.000 0.736 16 K HN 0.208 nan 8.250 nan 0.000 0.453 17 G N -0.774 107.952 108.800 -0.123 0.000 2.510 17 G HA2 -0.021 3.939 3.960 0.000 0.000 0.212 17 G HA3 -0.021 3.939 3.960 0.000 0.000 0.212 17 G C 0.209 175.084 174.900 -0.043 0.000 1.151 17 G CA -0.087 44.962 45.100 -0.085 0.000 0.817 17 G HN 0.157 nan 8.290 nan 0.000 0.534 18 S N 2.715 118.404 115.700 -0.018 0.000 2.328 18 S HA 0.399 4.869 4.470 0.000 0.000 0.204 18 S C -2.685 171.931 174.600 0.027 0.000 1.475 18 S CA -0.843 57.359 58.200 0.004 0.000 1.148 18 S CB 1.827 65.033 63.200 0.010 0.000 1.077 18 S HN 0.206 nan 8.310 nan 0.000 0.479 19 P HA 0.243 nan 4.420 nan 0.000 0.271 19 P C -1.051 176.284 177.300 0.058 0.000 1.216 19 P CA -0.298 62.836 63.100 0.056 0.000 0.771 19 P CB 0.768 32.496 31.700 0.046 0.000 0.864 20 L N 5.888 127.156 121.223 0.076 0.000 2.401 20 L HA 0.274 4.614 4.340 0.000 0.000 0.263 20 L C -1.645 175.276 176.870 0.085 0.000 1.004 20 L CA -2.095 52.787 54.840 0.069 0.000 0.881 20 L CB 2.057 44.156 42.059 0.066 0.000 1.219 20 L HN 0.107 nan 8.230 nan 0.000 0.441 21 P HA -0.217 nan 4.420 nan 0.000 0.218 21 P C 0.782 178.142 177.300 0.101 0.000 1.146 21 P CA 1.274 64.432 63.100 0.096 0.000 0.820 21 P CB 0.360 32.105 31.700 0.076 0.000 0.778 22 E N -0.534 119.712 120.200 0.078 0.000 2.204 22 E HA -0.060 4.290 4.350 0.000 0.000 0.194 22 E C 0.948 177.598 176.600 0.084 0.000 0.989 22 E CA 0.539 56.977 56.400 0.065 0.000 0.824 22 E CB -0.693 29.035 29.700 0.045 0.000 0.756 22 E HN 0.304 nan 8.360 nan 0.000 0.477 23 S N -0.405 115.359 115.700 0.108 0.000 2.584 23 S HA 0.071 4.541 4.470 0.000 0.000 0.273 23 S C 0.741 175.465 174.600 0.207 0.000 1.311 23 S CA -0.797 57.486 58.200 0.138 0.000 1.034 23 S CB 0.742 64.018 63.200 0.125 0.000 0.939 23 S HN 0.210 nan 8.310 nan 0.000 0.513 24 Y N 3.362 123.710 120.300 0.080 0.000 2.242 24 Y HA -0.035 4.515 4.550 0.000 0.000 0.291 24 Y C 2.394 178.393 175.900 0.165 0.000 1.137 24 Y CA 2.240 60.415 58.100 0.126 0.000 1.181 24 Y CB -1.115 37.382 38.460 0.062 0.000 0.989 24 Y HN 0.818 nan 8.280 nan 0.000 0.527 25 T N 0.757 115.335 114.554 0.041 0.000 2.746 25 T HA -0.183 4.167 4.350 0.000 0.000 0.267 25 T C 1.704 176.273 174.700 -0.218 0.000 1.039 25 T CA 1.605 63.603 62.100 -0.170 0.000 1.142 25 T CB -0.270 68.597 68.868 -0.000 0.000 0.866 25 T HN 0.418 nan 8.240 nan 0.000 0.444 26 N N 0.360 119.094 118.700 0.057 0.000 2.244 26 N HA -0.068 4.672 4.740 0.000 0.000 0.183 26 N C 1.659 177.228 175.510 0.099 0.000 1.016 26 N CA 0.816 53.965 53.050 0.164 0.000 0.866 26 N CB -0.342 38.249 38.487 0.173 0.000 0.980 26 N HN 0.466 nan 8.380 nan 0.000 0.430 27 Y N 2.062 122.341 120.300 -0.034 0.000 2.181 27 Y HA -0.091 4.459 4.550 0.000 0.000 0.288 27 Y C 2.191 178.028 175.900 -0.105 0.000 1.146 27 Y CA 1.249 59.329 58.100 -0.033 0.000 1.164 27 Y CB -0.470 37.996 38.460 0.012 0.000 0.982 27 Y HN -0.050 nan 8.280 nan 0.000 0.515 28 L N -1.464 119.534 121.223 -0.374 0.000 2.027 28 L HA -0.209 4.131 4.340 0.000 0.000 0.206 28 L C 2.248 178.922 176.870 -0.326 0.000 1.074 28 L CA 1.198 55.754 54.840 -0.474 0.000 0.745 28 L CB -0.729 40.981 42.059 -0.581 0.000 0.898 28 L HN 0.165 nan 8.230 nan 0.000 0.433 29 F N 0.416 120.270 119.950 -0.160 0.000 2.171 29 F HA -0.224 4.303 4.527 0.000 0.000 0.300 29 F C 3.011 178.740 175.800 -0.118 0.000 1.090 29 F CA 1.382 59.312 58.000 -0.116 0.000 1.293 29 F CB -1.108 37.843 39.000 -0.081 0.000 1.013 29 F HN 0.180 nan 8.300 nan 0.000 0.486 30 S N -0.374 115.350 115.700 0.039 0.000 2.368 30 S HA -0.132 4.338 4.470 0.000 0.000 0.224 30 S C 1.994 176.537 174.600 -0.094 0.000 1.029 30 S CA 0.763 58.951 58.200 -0.021 0.000 0.988 30 S CB -0.290 62.900 63.200 -0.018 0.000 0.838 30 S HN 0.167 nan 8.310 nan 0.000 0.462 31 K N 1.644 121.909 120.400 -0.225 0.000 2.217 31 K HA 0.257 4.577 4.320 0.000 0.000 0.202 31 K C 1.508 178.038 176.600 -0.116 0.000 1.051 31 K CA 0.805 56.960 56.287 -0.220 0.000 0.952 31 K CB -1.101 31.162 32.500 -0.394 0.000 0.736 31 K HN 0.654 nan 8.250 nan 0.000 0.453 32 G N 1.215 109.966 108.800 -0.082 0.000 2.698 32 G HA2 -0.305 3.655 3.960 0.000 0.000 0.225 32 G HA3 -0.305 3.655 3.960 0.000 0.000 0.225 32 G C 0.629 175.518 174.900 -0.020 0.000 1.345 32 G CA 0.163 45.251 45.100 -0.019 0.000 0.871 32 G HN 0.177 nan 8.290 nan 0.000 0.540 33 E N -0.688 119.518 120.200 0.009 0.000 2.086 33 E HA -0.276 4.074 4.350 0.000 0.000 0.205 33 E C 1.885 178.487 176.600 0.003 0.000 1.027 33 E CA 2.294 58.703 56.400 0.015 0.000 0.830 33 E CB -0.194 29.518 29.700 0.020 0.000 0.751 33 E HN 0.495 nan 8.360 nan 0.000 0.456 34 D N -0.143 120.255 120.400 -0.003 0.000 2.178 34 D HA -0.154 4.486 4.640 0.000 0.000 0.201 34 D C 1.848 178.144 176.300 -0.008 0.000 0.980 34 D CA 1.124 55.122 54.000 -0.003 0.000 0.842 34 D CB -0.186 40.612 40.800 -0.003 0.000 0.948 34 D HN 0.077 nan 8.370 nan 0.000 0.472 35 K N 0.676 121.061 120.400 -0.025 0.000 2.062 35 K HA 0.030 4.350 4.320 0.000 0.000 0.205 35 K C 1.992 178.587 176.600 -0.009 0.000 1.051 35 K CA 0.658 56.929 56.287 -0.027 0.000 0.941 35 K CB -0.326 32.120 32.500 -0.090 0.000 0.719 35 K HN 0.102 nan 8.250 nan 0.000 0.440 36 I N 0.563 121.124 120.570 -0.015 0.000 2.226 36 I HA -0.272 3.898 4.170 0.000 0.000 0.245 36 I C 2.041 178.170 176.117 0.020 0.000 1.100 36 I CA 1.071 62.383 61.300 0.020 0.000 1.374 36 I CB -0.290 37.713 38.000 0.005 0.000 1.057 36 I HN 0.093 nan 8.210 nan 0.000 0.413 37 L N 0.496 121.727 121.223 0.014 0.000 2.083 37 L HA -0.202 4.138 4.340 0.000 0.000 0.209 37 L C 2.554 179.424 176.870 -0.000 0.000 1.083 37 L CA 1.493 56.342 54.840 0.015 0.000 0.752 37 L CB -0.539 41.529 42.059 0.016 0.000 0.899 37 L HN 0.178 nan 8.230 nan 0.000 0.433 38 K N -0.266 120.131 120.400 -0.004 0.000 2.097 38 K HA -0.142 4.178 4.320 0.000 0.000 0.206 38 K C 2.196 178.776 176.600 -0.032 0.000 1.049 38 K CA 0.951 57.233 56.287 -0.007 0.000 0.933 38 K CB 0.016 32.519 32.500 0.006 0.000 0.717 38 K HN 0.085 nan 8.250 nan 0.000 0.442 39 K N 0.901 121.263 120.400 -0.064 0.000 2.057 39 K HA -0.079 4.241 4.320 0.000 0.000 0.207 39 K C 2.063 178.532 176.600 -0.218 0.000 1.049 39 K CA 1.211 57.386 56.287 -0.187 0.000 0.931 39 K CB -0.262 32.027 32.500 -0.352 0.000 0.714 39 K HN 0.208 nan 8.250 nan 0.000 0.440 40 I N 0.361 120.860 120.570 -0.119 0.000 2.226 40 I HA -0.197 3.973 4.170 0.000 0.000 0.245 40 I C 2.407 178.512 176.117 -0.021 0.000 1.100 40 I CA 1.397 62.675 61.300 -0.038 0.000 1.374 40 I CB -0.577 37.444 38.000 0.035 0.000 1.057 40 I HN 0.210 nan 8.210 nan 0.000 0.413 41 G N 0.105 108.894 108.800 -0.019 0.000 2.402 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 41 G C 1.536 176.426 174.900 -0.016 0.000 1.162 41 G CA 0.725 45.820 45.100 -0.008 0.000 0.777 41 G HN 0.449 nan 8.290 nan 0.000 0.539 42 E N 0.144 120.325 120.200 -0.031 0.000 2.051 42 E HA -0.165 4.185 4.350 0.000 0.000 0.192 42 E C 2.326 178.906 176.600 -0.034 0.000 0.991 42 E CA 1.283 57.664 56.400 -0.030 0.000 0.799 42 E CB -0.089 29.590 29.700 -0.036 0.000 0.748 42 E HN 0.332 nan 8.360 nan 0.000 0.449 43 E N 0.115 120.284 120.200 -0.051 0.000 2.110 43 E HA -0.163 4.187 4.350 0.000 0.000 0.193 43 E C 2.024 178.610 176.600 -0.023 0.000 0.988 43 E CA 1.062 57.439 56.400 -0.039 0.000 0.804 43 E CB -0.502 29.174 29.700 -0.040 0.000 0.745 43 E HN 0.403 nan 8.360 nan 0.000 0.458 44 C N -0.056 119.237 119.300 -0.013 0.000 2.446 44 C HA 0.037 4.497 4.460 0.000 0.000 0.277 44 C C 2.690 177.676 174.990 -0.007 0.000 1.275 44 C CA 1.184 60.201 59.018 -0.002 0.000 1.727 44 C CB -1.072 26.676 27.740 0.013 0.000 2.010 44 C HN 0.456 nan 8.230 nan 0.000 0.486 45 A N 0.352 123.167 122.820 -0.009 0.000 1.933 45 A HA -0.139 4.181 4.320 0.000 0.000 0.218 45 A C 2.128 179.704 177.584 -0.013 0.000 1.175 45 A CA 1.760 53.792 52.037 -0.008 0.000 0.628 45 A CB -0.707 18.288 19.000 -0.008 0.000 0.814 45 A HN 0.791 nan 8.150 nan 0.000 0.444 46 E N -0.331 119.858 120.200 -0.018 0.000 2.150 46 E HA -0.101 4.249 4.350 0.000 0.000 0.193 46 E C 1.934 178.519 176.600 -0.026 0.000 0.985 46 E CA 1.126 57.512 56.400 -0.022 0.000 0.814 46 E CB -0.208 29.476 29.700 -0.027 0.000 0.752 46 E HN 0.432 nan 8.360 nan 0.000 0.466 47 V N 1.480 121.378 119.914 -0.028 0.000 2.358 47 V HA -0.226 3.894 4.120 0.000 0.000 0.246 47 V C 2.221 178.303 176.094 -0.020 0.000 1.047 47 V CA 1.290 63.571 62.300 -0.032 0.000 1.035 47 V CB -0.289 31.511 31.823 -0.039 0.000 0.658 47 V HN 0.235 nan 8.190 nan 0.000 0.452 48 I N -0.315 120.248 120.570 -0.013 0.000 2.179 48 I HA -0.267 3.903 4.170 0.000 0.000 0.242 48 I C 2.282 178.394 176.117 -0.009 0.000 1.088 48 I CA 1.870 63.165 61.300 -0.007 0.000 1.357 48 I CB -0.323 37.675 38.000 -0.003 0.000 1.051 48 I HN 0.228 nan 8.210 nan 0.000 0.409 49 I N 0.779 121.343 120.570 -0.011 0.000 2.179 49 I HA -0.300 3.870 4.170 0.000 0.000 0.242 49 I C 2.803 178.912 176.117 -0.013 0.000 1.088 49 I CA 1.444 62.737 61.300 -0.011 0.000 1.357 49 I CB -0.512 37.480 38.000 -0.012 0.000 1.051 49 I HN 0.193 nan 8.210 nan 0.000 0.409 50 A N -0.351 122.458 122.820 -0.017 0.000 1.902 50 A HA -0.282 4.038 4.320 0.000 0.000 0.217 50 A C 2.526 180.101 177.584 -0.016 0.000 1.181 50 A CA 1.883 53.908 52.037 -0.019 0.000 0.623 50 A CB -1.333 17.652 19.000 -0.026 0.000 0.818 50 A HN 0.624 nan 8.150 nan 0.000 0.443 51 C N -0.370 118.922 119.300 -0.014 0.000 2.425 51 C HA -0.039 4.421 4.460 0.000 0.000 0.277 51 C C 2.551 177.537 174.990 -0.006 0.000 1.280 51 C CA 1.463 60.476 59.018 -0.009 0.000 1.744 51 C CB -0.925 26.811 27.740 -0.006 0.000 1.989 51 C HN 0.483 nan 8.230 nan 0.000 0.491 52 K N 0.928 121.324 120.400 -0.006 0.000 2.288 52 K HA 0.010 4.330 4.320 0.000 0.000 0.201 52 K C 1.418 178.015 176.600 -0.006 0.000 1.048 52 K CA 0.838 57.122 56.287 -0.005 0.000 0.956 52 K CB -0.645 31.852 32.500 -0.004 0.000 0.746 52 K HN 0.544 nan 8.250 nan 0.000 0.461 53 N N 1.335 120.030 118.700 -0.008 0.000 2.467 53 N HA -0.042 4.698 4.740 0.000 0.000 0.184 53 N C -0.252 175.253 175.510 -0.008 0.000 1.106 53 N CA 0.154 53.199 53.050 -0.008 0.000 0.892 53 N CB -0.032 38.449 38.487 -0.011 0.000 0.969 53 N HN 0.142 nan 8.380 nan 0.000 0.454 54 N N 0.957 119.652 118.700 -0.008 0.000 2.741 54 N HA -0.193 4.547 4.740 0.000 0.000 0.250 54 N C -0.919 174.586 175.510 -0.009 0.000 1.115 54 N CA 0.670 53.716 53.050 -0.007 0.000 0.724 54 N CB -1.232 37.252 38.487 -0.005 0.000 1.090 54 N HN 0.327 nan 8.380 nan 0.000 0.558 55 D N 1.007 121.400 120.400 -0.012 0.000 2.468 55 D HA 0.178 4.818 4.640 0.000 0.000 0.218 55 D C 1.154 177.444 176.300 -0.016 0.000 1.155 55 D CA -0.206 53.785 54.000 -0.014 0.000 0.924 55 D CB 0.495 41.285 40.800 -0.017 0.000 1.029 55 D HN 0.158 nan 8.370 nan 0.000 0.515 56 K N 1.888 122.280 120.400 -0.014 0.000 2.063 56 K HA -0.149 4.171 4.320 0.000 0.000 0.208 56 K C 1.522 178.110 176.600 -0.020 0.000 1.048 56 K CA 1.045 57.323 56.287 -0.014 0.000 0.928 56 K CB 0.322 32.817 32.500 -0.009 0.000 0.713 56 K HN 0.484 nan 8.250 nan 0.000 0.442 57 E N 0.596 120.784 120.200 -0.021 0.000 2.085 57 E HA -0.227 4.123 4.350 0.000 0.000 0.194 57 E C 2.012 178.592 176.600 -0.033 0.000 0.994 57 E CA 1.138 57.523 56.400 -0.026 0.000 0.801 57 E CB 0.046 29.732 29.700 -0.024 0.000 0.743 57 E HN 0.198 nan 8.360 nan 0.000 0.453 58 E N 0.395 120.576 120.200 -0.032 0.000 2.106 58 E HA -0.118 4.232 4.350 0.000 0.000 0.192 58 E C 1.976 178.549 176.600 -0.044 0.000 0.984 58 E CA 0.515 56.893 56.400 -0.037 0.000 0.806 58 E CB 0.000 29.681 29.700 -0.031 0.000 0.750 58 E HN 0.009 nan 8.360 nan 0.000 0.458 59 V N -0.318 119.572 119.914 -0.040 0.000 2.332 59 V HA -0.253 3.867 4.120 0.000 0.000 0.248 59 V C 2.317 178.370 176.094 -0.069 0.000 1.055 59 V CA 1.606 63.878 62.300 -0.047 0.000 1.038 59 V CB -0.452 31.351 31.823 -0.032 0.000 0.651 59 V HN 0.166 nan 8.190 nan 0.000 0.450 60 V N -0.393 119.486 119.914 -0.059 0.000 2.295 60 V HA -0.264 3.856 4.120 0.000 0.000 0.246 60 V C 2.441 178.480 176.094 -0.092 0.000 1.049 60 V CA 2.013 64.272 62.300 -0.069 0.000 1.024 60 V CB -0.676 31.122 31.823 -0.042 0.000 0.648 60 V HN 0.531 nan 8.190 nan 0.000 0.447 61 K N -0.401 119.953 120.400 -0.075 0.000 2.026 61 K HA -0.093 4.227 4.320 0.000 0.000 0.208 61 K C 1.139 177.687 176.600 -0.086 0.000 1.048 61 K CA 0.740 56.981 56.287 -0.076 0.000 0.929 61 K CB -0.118 32.345 32.500 -0.063 0.000 0.713 61 K HN 0.430 nan 8.250 nan 0.000 0.439 65 D N 0.951 121.333 120.400 -0.031 0.000 2.117 65 D HA -0.107 4.533 4.640 0.000 0.000 0.198 65 D C 1.991 178.477 176.300 0.310 0.000 0.982 65 D CA 1.939 56.033 54.000 0.158 0.000 0.828 65 D CB 0.355 41.222 40.800 0.111 0.000 0.967 65 D HN 0.307 nan 8.370 nan 0.000 0.464 66 V N 1.197 121.168 119.914 0.096 0.000 2.295 66 V HA -0.243 3.877 4.120 0.000 0.000 0.246 66 V C 2.361 178.629 176.094 0.291 0.000 1.049 66 V CA 1.219 63.607 62.300 0.148 0.000 1.024 66 V CB -0.585 31.254 31.823 0.027 0.000 0.648 66 V HN 0.103 nan 8.190 nan 0.000 0.447 67 F N -0.325 119.648 119.950 0.038 0.000 2.134 67 F HA -0.150 4.377 4.527 0.000 0.000 0.299 67 F C 2.397 178.015 175.800 -0.303 0.000 1.097 67 F CA 1.231 59.135 58.000 -0.159 0.000 1.264 67 F CB -1.567 37.355 39.000 -0.131 0.000 1.001 67 F HN 0.280 nan 8.300 nan 0.000 0.479 68 Y N 0.542 120.836 120.300 -0.009 0.000 2.128 68 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 68 Y C 2.799 178.674 175.900 -0.040 0.000 1.154 68 Y CA 2.111 60.164 58.100 -0.078 0.000 1.149 68 Y CB -0.822 37.578 38.460 -0.099 0.000 0.976 68 Y HN 0.097 nan 8.280 nan 0.000 0.505 69 H N -1.671 117.403 119.070 0.008 0.000 2.423 69 H HA -0.148 4.408 4.556 0.000 0.000 0.297 69 H C 2.420 177.736 175.328 -0.019 0.000 1.075 69 H CA 1.472 57.476 56.048 -0.074 0.000 1.342 69 H CB -0.562 29.258 29.762 0.097 0.000 1.395 69 H HN 0.442 nan 8.280 nan 0.000 0.530 70 C N 0.346 119.759 119.300 0.189 0.000 2.440 70 C HA -0.108 4.352 4.460 0.000 0.000 0.278 70 C C 2.787 177.994 174.990 0.361 0.000 1.295 70 C CA 0.534 59.692 59.018 0.233 0.000 1.738 70 C CB -1.425 26.463 27.740 0.248 0.000 1.987 70 C HN 0.473 nan 8.230 nan 0.000 0.492 71 F N 0.096 120.083 119.950 0.062 0.000 2.186 71 F HA -0.138 4.389 4.527 0.000 0.000 0.299 71 F C 2.397 178.212 175.800 0.026 0.000 1.090 71 F CA 0.717 58.789 58.000 0.120 0.000 1.307 71 F CB -0.380 38.730 39.000 0.183 0.000 1.019 71 F HN 0.010 nan 8.300 nan 0.000 0.489 72 V N 0.356 120.265 119.914 -0.008 0.000 2.343 72 V HA -0.310 3.810 4.120 0.000 0.000 0.247 72 V C 2.213 178.327 176.094 0.033 0.000 1.051 72 V CA 1.528 63.721 62.300 -0.179 0.000 1.036 72 V CB -0.606 30.874 31.823 -0.571 0.000 0.654 72 V HN 0.269 nan 8.190 nan 0.000 0.451 73 L N -0.533 120.729 121.223 0.064 0.000 2.046 73 L HA -0.142 4.198 4.340 0.000 0.000 0.208 73 L C 2.196 179.151 176.870 0.142 0.000 1.077 73 L CA 1.810 56.712 54.840 0.104 0.000 0.747 73 L CB -0.427 41.692 42.059 0.100 0.000 0.896 73 L HN 0.198 nan 8.230 nan 0.000 0.432 74 L N -0.777 120.553 121.223 0.179 0.000 1.989 74 L HA -0.233 4.107 4.340 0.000 0.000 0.211 74 L C 2.713 179.695 176.870 0.188 0.000 1.071 74 L CA 1.393 56.339 54.840 0.177 0.000 0.749 74 L CB -1.040 41.145 42.059 0.209 0.000 0.890 74 L HN 0.385 nan 8.230 nan 0.000 0.431 75 A N -0.001 122.948 122.820 0.215 0.000 1.908 75 A HA -0.285 4.035 4.320 0.000 0.000 0.218 75 A C 2.173 179.813 177.584 0.092 0.000 1.181 75 A CA 2.095 54.202 52.037 0.116 0.000 0.627 75 A CB -0.547 18.517 19.000 0.107 0.000 0.818 75 A HN 0.454 nan 8.150 nan 0.000 0.445 76 E N 0.181 120.526 120.200 0.243 0.000 2.110 76 E HA -0.146 4.204 4.350 0.000 0.000 0.193 76 E C 1.492 178.134 176.600 0.070 0.000 0.988 76 E CA 1.448 57.959 56.400 0.186 0.000 0.804 76 E CB -0.058 29.812 29.700 0.284 0.000 0.745 76 E HN 0.373 nan 8.360 nan 0.000 0.458 77 K N 0.528 120.972 120.400 0.074 0.000 2.444 77 K HA 0.096 4.416 4.320 0.000 0.000 0.193 77 K C -0.289 176.327 176.600 0.027 0.000 1.024 77 K CA 0.450 56.763 56.287 0.043 0.000 1.077 77 K CB -0.377 32.151 32.500 0.047 0.000 0.833 77 K HN 0.249 nan 8.250 nan 0.000 0.517 78 N N 0.903 119.619 118.700 0.027 0.000 2.738 78 N HA -0.180 4.560 4.740 0.000 0.000 0.249 78 N C -1.085 174.442 175.510 0.029 0.000 1.047 78 N CA 0.272 53.332 53.050 0.017 0.000 0.707 78 N CB -1.285 37.198 38.487 -0.008 0.000 0.937 78 N HN 0.236 nan 8.380 nan 0.000 0.545 79 I N 0.441 121.042 120.570 0.051 0.000 2.339 79 I HA 0.476 4.646 4.170 0.000 0.000 0.290 79 I C 0.813 176.942 176.117 0.020 0.000 0.994 79 I CA -0.870 60.443 61.300 0.021 0.000 1.191 79 I CB 1.391 39.397 38.000 0.011 0.000 1.343 79 I HN 0.212 nan 8.210 nan 0.000 0.458 80 A N 5.374 128.178 122.820 -0.026 0.000 2.462 80 A HA 0.113 4.433 4.320 0.000 0.000 0.243 80 A C 0.919 178.335 177.584 -0.280 0.000 1.076 80 A CA -0.266 51.723 52.037 -0.080 0.000 0.773 80 A CB 0.400 19.361 19.000 -0.066 0.000 1.010 80 A HN 0.828 nan 8.150 nan 0.000 0.493 81 L N 2.009 122.869 121.223 -0.607 0.000 2.083 81 L HA -0.179 4.161 4.340 0.000 0.000 0.209 81 L C 2.418 179.016 176.870 -0.453 0.000 1.083 81 L CA 2.762 57.084 54.840 -0.865 0.000 0.752 81 L CB -0.683 40.534 42.059 -1.403 0.000 0.899 81 L HN 0.923 nan 8.230 nan 0.000 0.433 82 E N -1.819 118.201 120.200 -0.299 0.000 2.204 82 E HA -0.252 4.098 4.350 0.000 0.000 0.195 82 E C 1.382 177.889 176.600 -0.155 0.000 0.990 82 E CA 1.348 57.635 56.400 -0.188 0.000 0.821 82 E CB -0.517 29.109 29.700 -0.123 0.000 0.750 82 E HN 0.477 nan 8.360 nan 0.000 0.477 83 D N 1.200 121.507 120.400 -0.155 0.000 2.144 83 D HA -0.044 4.596 4.640 0.000 0.000 0.199 83 D C 1.067 177.291 176.300 -0.126 0.000 0.984 83 D CA 0.648 54.578 54.000 -0.116 0.000 0.834 83 D CB -0.135 40.606 40.800 -0.097 0.000 0.955 83 D HN 0.043 nan 8.370 nan 0.000 0.465 87 E N 1.670 121.827 120.200 -0.072 0.000 2.110 87 E HA -0.074 4.276 4.350 0.000 0.000 0.193 87 E C 1.581 178.143 176.600 -0.064 0.000 0.988 87 E CA 1.793 58.156 56.400 -0.062 0.000 0.804 87 E CB 0.055 29.716 29.700 -0.065 0.000 0.745 87 E HN 0.159 nan 8.360 nan 0.000 0.458 88 V N 0.946 120.811 119.914 -0.082 0.000 2.343 88 V HA -0.250 3.870 4.120 0.000 0.000 0.247 88 V C 2.206 178.264 176.094 -0.060 0.000 1.051 88 V CA 2.149 64.400 62.300 -0.082 0.000 1.036 88 V CB -0.450 31.305 31.823 -0.113 0.000 0.654 88 V HN 0.254 nan 8.190 nan 0.000 0.451 89 K N -0.094 120.273 120.400 -0.055 0.000 2.057 89 K HA -0.218 4.102 4.320 0.000 0.000 0.206 89 K C 2.238 178.818 176.600 -0.033 0.000 1.050 89 K CA 1.632 57.895 56.287 -0.040 0.000 0.935 89 K CB -0.178 32.300 32.500 -0.038 0.000 0.715 89 K HN 0.559 nan 8.250 nan 0.000 0.439 90 E N 1.124 121.303 120.200 -0.035 0.000 2.077 90 E HA -0.241 4.109 4.350 0.000 0.000 0.193 90 E C 2.161 178.746 176.600 -0.025 0.000 0.989 90 E CA 1.109 57.492 56.400 -0.028 0.000 0.800 90 E CB 0.103 29.786 29.700 -0.029 0.000 0.746 90 E HN 0.008 nan 8.360 nan 0.000 0.452 91 R N 0.997 121.479 120.500 -0.030 0.000 2.096 91 R HA -0.086 4.254 4.340 0.000 0.000 0.235 91 R C 2.115 178.402 176.300 -0.021 0.000 1.127 91 R CA 1.535 57.620 56.100 -0.025 0.000 0.968 91 R CB -0.428 29.853 30.300 -0.032 0.000 0.861 91 R HN 0.202 nan 8.270 nan 0.000 0.440 92 N N -0.429 118.257 118.700 -0.023 0.000 2.120 92 N HA -0.096 4.644 4.740 0.000 0.000 0.188 92 N C 1.611 177.113 175.510 -0.012 0.000 1.024 92 N CA 1.613 54.653 53.050 -0.017 0.000 0.852 92 N CB -0.447 38.029 38.487 -0.018 0.000 1.003 92 N HN 0.408 nan 8.380 nan 0.000 0.424 93 G N 1.261 110.053 108.800 -0.014 0.000 2.418 93 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 93 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 93 G C 1.684 176.579 174.900 -0.009 0.000 1.158 93 G CA 0.656 45.750 45.100 -0.011 0.000 0.771 93 G HN 0.351 nan 8.290 nan 0.000 0.545 94 K N -0.687 119.707 120.400 -0.010 0.000 2.063 94 K HA -0.023 4.297 4.320 0.000 0.000 0.208 94 K C 0.914 177.511 176.600 -0.006 0.000 1.048 94 K CA 0.200 56.482 56.287 -0.008 0.000 0.928 94 K CB -0.258 32.236 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 -0.006 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