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 2efv_1_A DATA FIRST_RESID 6 DATA SEQUENCE FMKEKKRATF YLYKNIDGRK LRYLLHKLEN VENVDIDTLR RAIEAEKKYK DATA SEQUENCE RSITLTEEEE VIIQRLGKSA NLLLNCELVK LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.803 175.800 0.004 0.000 0.967 6 F CA 0.000 58.002 58.000 0.003 0.000 1.383 6 F CB 0.000 39.002 39.000 0.002 0.000 1.145 7 M N 1.177 120.590 119.600 -0.311 0.000 7.318 7 M HA -0.170 4.308 4.480 -0.004 0.000 0.157 7 M C 0.243 176.495 176.300 -0.080 0.000 0.481 7 M CA 0.817 56.018 55.300 -0.164 0.000 1.311 7 M CB -0.990 31.594 32.600 -0.027 0.000 0.422 7 M HN 0.441 nan 8.290 nan 0.000 0.190 8 K N -0.326 120.046 120.400 -0.045 0.000 3.278 8 K HA -0.226 4.091 4.320 -0.004 0.000 0.270 8 K C 0.283 176.916 176.600 0.055 0.000 0.955 8 K CA 1.339 57.639 56.287 0.021 0.000 0.723 8 K CB -1.121 31.420 32.500 0.069 0.000 1.382 8 K HN 0.642 nan 8.250 nan 0.000 0.461 9 E N 1.299 121.459 120.200 -0.067 0.000 2.474 9 E HA -0.026 4.321 4.350 -0.004 0.000 0.194 9 E C -0.124 176.496 176.600 0.033 0.000 1.041 9 E CA -0.249 56.126 56.400 -0.042 0.000 0.874 9 E CB 0.215 29.695 29.700 -0.367 0.000 0.914 9 E HN 0.241 nan 8.360 nan 0.000 0.498 10 K N 1.284 121.692 120.400 0.013 0.000 3.148 10 K HA -0.189 4.128 4.320 -0.004 0.000 0.267 10 K C -0.629 175.974 176.600 0.005 0.000 0.996 10 K CA 0.956 57.254 56.287 0.018 0.000 0.737 10 K CB -2.055 30.469 32.500 0.040 0.000 1.308 10 K HN 0.244 nan 8.250 nan 0.000 0.470 11 K N 0.665 121.052 120.400 -0.021 0.000 2.221 11 K HA 0.467 4.785 4.320 -0.004 0.000 0.243 11 K C 0.280 176.854 176.600 -0.044 0.000 0.968 11 K CA -0.966 55.301 56.287 -0.032 0.000 0.846 11 K CB 1.732 34.201 32.500 -0.051 0.000 1.141 11 K HN 0.073 nan 8.250 nan 0.000 0.434 12 R N 0.440 120.906 120.500 -0.057 0.000 2.486 12 R HA 0.462 4.799 4.340 -0.004 0.000 0.286 12 R C -0.674 175.540 176.300 -0.144 0.000 0.999 12 R CA -0.644 55.407 56.100 -0.082 0.000 0.993 12 R CB 1.539 31.790 30.300 -0.082 0.000 1.084 12 R HN 0.604 nan 8.270 nan 0.000 0.487 13 A N 1.813 124.514 122.820 -0.198 0.000 2.288 13 A HA 0.439 4.756 4.320 -0.004 0.000 0.320 13 A C -0.502 176.669 177.584 -0.688 0.000 1.217 13 A CA -0.486 51.305 52.037 -0.410 0.000 0.840 13 A CB 1.268 20.090 19.000 -0.295 0.000 1.179 13 A HN 0.590 nan 8.150 nan 0.000 0.504 14 T N 2.780 116.863 114.554 -0.786 0.000 2.794 14 T HA 0.660 5.007 4.350 -0.004 0.000 0.280 14 T C -0.933 173.168 174.700 -1.000 0.000 0.987 14 T CA 0.217 61.884 62.100 -0.721 0.000 0.993 14 T CB 0.145 68.764 68.868 -0.415 0.000 0.939 14 T HN 0.370 nan 8.240 nan 0.000 0.449 15 F N 1.304 121.064 119.950 -0.317 0.000 2.611 15 F HA 0.612 5.137 4.527 -0.004 0.000 0.324 15 F C -0.778 174.714 175.800 -0.513 0.000 1.061 15 F CA -1.415 56.421 58.000 -0.273 0.000 0.954 15 F CB 1.412 40.349 39.000 -0.106 0.000 1.301 15 F HN 0.445 nan 8.300 nan 0.000 0.482 16 Y N 2.221 122.673 120.300 0.252 0.000 2.332 16 Y HA 0.649 5.199 4.550 -0.001 0.000 0.326 16 Y C -0.658 175.346 175.900 0.173 0.000 0.978 16 Y CA -0.723 57.476 58.100 0.165 0.000 1.205 16 Y CB 1.200 39.723 38.460 0.106 0.000 1.131 16 Y HN 0.254 nan 8.280 nan 0.000 0.462 17 L N 2.522 123.908 121.223 0.272 0.000 2.303 17 L HA 0.373 4.711 4.340 -0.004 0.000 0.266 17 L C 0.548 177.594 176.870 0.294 0.000 1.011 17 L CA -1.251 53.719 54.840 0.217 0.000 0.818 17 L CB 1.204 43.310 42.059 0.079 0.000 1.326 17 L HN 0.687 nan 8.230 nan 0.000 0.435 18 Y N -1.023 119.400 120.300 0.206 0.000 2.529 18 Y HA 0.362 4.909 4.550 -0.005 0.000 0.290 18 Y C 0.000 176.110 175.900 0.349 0.000 1.177 18 Y CA -0.474 57.756 58.100 0.216 0.000 1.305 18 Y CB -0.146 38.386 38.460 0.121 0.000 1.047 18 Y HN 0.294 nan 8.280 nan 0.000 0.522 19 K N 0.971 121.374 120.400 0.004 0.000 2.498 19 K HA 0.167 4.484 4.320 -0.004 0.000 0.254 19 K C -1.238 175.161 176.600 -0.336 0.000 0.933 19 K CA -0.955 55.233 56.287 -0.165 0.000 0.806 19 K CB 1.498 33.759 32.500 -0.399 0.000 1.301 19 K HN -0.126 nan 8.250 nan 0.000 0.432 20 N N 3.644 121.779 118.700 -0.942 0.000 3.111 20 N HA 0.064 4.802 4.740 -0.004 0.000 0.302 20 N C -0.094 175.208 175.510 -0.345 0.000 1.317 20 N CA -0.364 52.212 53.050 -0.789 0.000 1.151 20 N CB -0.531 37.278 38.487 -1.130 0.000 1.456 20 N HN 0.519 nan 8.380 nan 0.000 0.547 21 I N -2.056 118.377 120.570 -0.228 0.000 3.045 21 I HA 0.134 4.302 4.170 -0.004 0.000 0.288 21 I C 0.324 176.386 176.117 -0.092 0.000 1.238 21 I CA -0.780 60.434 61.300 -0.144 0.000 1.396 21 I CB 0.455 38.386 38.000 -0.114 0.000 1.355 21 I HN 0.154 nan 8.210 nan 0.000 0.601 22 D N 3.361 123.720 120.400 -0.068 0.000 2.387 22 D HA 0.240 4.878 4.640 -0.004 0.000 0.251 22 D C 1.178 177.471 176.300 -0.012 0.000 1.141 22 D CA -0.353 53.623 54.000 -0.040 0.000 0.987 22 D CB 0.978 41.755 40.800 -0.038 0.000 1.116 22 D HN 0.733 nan 8.370 nan 0.000 0.491 23 G N -0.454 108.348 108.800 0.003 0.000 2.450 23 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.220 23 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.220 23 G C 1.497 176.421 174.900 0.040 0.000 1.130 23 G CA 0.688 45.804 45.100 0.027 0.000 0.760 23 G HN 0.527 nan 8.290 nan 0.000 0.557 24 R N 0.338 120.853 120.500 0.026 0.000 2.080 24 R HA -0.081 4.257 4.340 -0.004 0.000 0.236 24 R C 2.517 178.855 176.300 0.063 0.000 1.137 24 R CA 1.855 57.977 56.100 0.035 0.000 0.943 24 R CB -0.252 30.050 30.300 0.003 0.000 0.846 24 R HN 0.370 nan 8.270 nan 0.000 0.431 25 K N 0.179 120.599 120.400 0.034 0.000 2.103 25 K HA -0.132 4.186 4.320 -0.004 0.000 0.204 25 K C 2.115 178.781 176.600 0.111 0.000 1.052 25 K CA 0.865 57.187 56.287 0.058 0.000 0.945 25 K CB -0.110 32.383 32.500 -0.013 0.000 0.722 25 K HN 0.082 nan 8.250 nan 0.000 0.443 26 L N 1.799 123.054 121.223 0.053 0.000 2.012 26 L HA -0.160 4.178 4.340 -0.004 0.000 0.210 26 L C 2.332 179.220 176.870 0.031 0.000 1.073 26 L CA 1.744 56.599 54.840 0.023 0.000 0.748 26 L CB -0.588 41.493 42.059 0.037 0.000 0.891 26 L HN 0.120 nan 8.230 nan 0.000 0.431 27 R N -2.002 118.550 120.500 0.087 0.000 2.096 27 R HA -0.248 4.089 4.340 -0.004 0.000 0.235 27 R C 2.395 178.822 176.300 0.212 0.000 1.127 27 R CA 1.819 57.998 56.100 0.130 0.000 0.968 27 R CB -0.595 29.811 30.300 0.177 0.000 0.861 27 R HN 0.565 nan 8.270 nan 0.000 0.440 28 Y N 1.169 121.521 120.300 0.086 0.000 2.128 28 Y HA -0.244 4.303 4.550 -0.004 0.000 0.284 28 Y C 1.789 177.716 175.900 0.045 0.000 1.154 28 Y CA 1.792 59.939 58.100 0.077 0.000 1.149 28 Y CB -0.377 38.096 38.460 0.022 0.000 0.976 28 Y HN 0.014 nan 8.280 nan 0.000 0.505 29 L N -0.657 120.536 121.223 -0.050 0.000 2.046 29 L HA -0.213 4.124 4.340 -0.004 0.000 0.208 29 L C 2.473 179.203 176.870 -0.234 0.000 1.077 29 L CA 1.240 55.975 54.840 -0.175 0.000 0.747 29 L CB -0.847 41.177 42.059 -0.059 0.000 0.896 29 L HN 0.348 nan 8.230 nan 0.000 0.432 30 L N -0.655 120.431 121.223 -0.228 0.000 2.012 30 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 30 L C 2.704 179.379 176.870 -0.325 0.000 1.073 30 L CA 1.923 56.581 54.840 -0.304 0.000 0.748 30 L CB -0.858 40.995 42.059 -0.344 0.000 0.891 30 L HN 0.259 nan 8.230 nan 0.000 0.431 31 H N -0.335 118.637 119.070 -0.163 0.000 2.423 31 H HA -0.056 4.498 4.556 -0.003 0.000 0.297 31 H C 2.051 177.258 175.328 -0.202 0.000 1.075 31 H CA 1.089 57.045 56.048 -0.153 0.000 1.342 31 H CB 0.097 29.783 29.762 -0.125 0.000 1.395 31 H HN 0.325 nan 8.280 nan 0.000 0.530 32 K N 1.000 121.264 120.400 -0.227 0.000 2.147 32 K HA -0.054 4.264 4.320 -0.004 0.000 0.205 32 K C 2.242 178.753 176.600 -0.148 0.000 1.049 32 K CA 0.327 56.462 56.287 -0.253 0.000 0.936 32 K CB -0.330 31.931 32.500 -0.398 0.000 0.722 32 K HN 0.322 nan 8.250 nan 0.000 0.446 33 L N 1.194 122.330 121.223 -0.145 0.000 2.450 33 L HA -0.119 4.218 4.340 -0.004 0.000 0.224 33 L C 2.020 178.844 176.870 -0.076 0.000 1.149 33 L CA 0.646 55.422 54.840 -0.107 0.000 0.816 33 L CB -0.309 41.676 42.059 -0.123 0.000 0.932 33 L HN 0.103 nan 8.230 nan 0.000 0.449 34 E N 0.576 120.736 120.200 -0.066 0.000 2.204 34 E HA -0.161 4.186 4.350 -0.004 0.000 0.195 34 E C 0.872 177.454 176.600 -0.030 0.000 0.990 34 E CA 1.034 57.412 56.400 -0.037 0.000 0.821 34 E CB -0.169 29.525 29.700 -0.010 0.000 0.750 34 E HN 0.653 nan 8.360 nan 0.000 0.477 35 N N -0.334 118.343 118.700 -0.038 0.000 2.214 35 N HA 0.066 4.804 4.740 -0.004 0.000 0.214 35 N C -0.756 174.737 175.510 -0.028 0.000 1.132 35 N CA -0.168 52.865 53.050 -0.028 0.000 0.856 35 N CB 1.345 39.816 38.487 -0.026 0.000 1.020 35 N HN -0.181 nan 8.380 nan 0.000 0.509 36 V N 1.380 121.274 119.914 -0.034 0.000 2.407 36 V HA 0.159 4.277 4.120 -0.004 0.000 0.278 36 V C 0.670 176.751 176.094 -0.022 0.000 1.037 36 V CA -0.144 62.139 62.300 -0.029 0.000 0.900 36 V CB 1.645 33.446 31.823 -0.036 0.000 0.983 36 V HN 0.200 nan 8.190 nan 0.000 0.459 37 E N 3.279 123.470 120.200 -0.015 0.000 2.413 37 E HA 0.132 4.479 4.350 -0.004 0.000 0.203 37 E C 0.142 176.737 176.600 -0.010 0.000 0.957 37 E CA 0.346 56.739 56.400 -0.012 0.000 0.950 37 E CB 0.571 30.266 29.700 -0.009 0.000 0.957 37 E HN 0.957 nan 8.360 nan 0.000 0.497 38 N N -1.733 116.962 118.700 -0.009 0.000 3.116 38 N HA 0.302 5.040 4.740 -0.004 0.000 0.244 38 N C -1.462 174.044 175.510 -0.007 0.000 1.485 38 N CA -0.792 52.254 53.050 -0.007 0.000 0.884 38 N CB 1.417 39.901 38.487 -0.005 0.000 1.415 38 N HN -0.261 nan 8.380 nan 0.000 0.524 39 V N 0.314 120.226 119.914 -0.005 0.000 2.531 39 V HA 0.363 4.481 4.120 -0.004 0.000 0.301 39 V C -0.624 175.469 176.094 -0.002 0.000 1.034 39 V CA -0.733 61.566 62.300 -0.003 0.000 0.865 39 V CB 1.067 32.889 31.823 -0.002 0.000 0.995 39 V HN 0.993 nan 8.190 nan 0.000 0.424 40 D N 4.159 124.559 120.400 -0.000 0.000 2.423 40 D HA 0.061 4.698 4.640 -0.004 0.000 0.238 40 D C 1.166 177.464 176.300 -0.002 0.000 1.142 40 D CA -0.316 53.684 54.000 -0.001 0.000 0.884 40 D CB 0.821 41.621 40.800 0.001 0.000 1.199 40 D HN 0.271 nan 8.370 nan 0.000 0.438 41 I N 2.312 122.880 120.570 -0.003 0.000 2.208 41 I HA -0.194 3.973 4.170 -0.004 0.000 0.245 41 I C 1.776 177.889 176.117 -0.007 0.000 1.097 41 I CA 1.402 62.699 61.300 -0.005 0.000 1.363 41 I CB -1.380 36.617 38.000 -0.004 0.000 1.051 41 I HN 0.708 nan 8.210 nan 0.000 0.413 42 D N 0.404 120.800 120.400 -0.007 0.000 2.097 42 D HA -0.163 4.474 4.640 -0.004 0.000 0.195 42 D C 2.077 178.369 176.300 -0.013 0.000 0.989 42 D CA 1.798 55.792 54.000 -0.010 0.000 0.827 42 D CB 0.172 40.968 40.800 -0.007 0.000 0.966 42 D HN 0.190 nan 8.370 nan 0.000 0.456 43 T N 0.246 114.796 114.554 -0.007 0.000 2.720 43 T HA -0.158 4.189 4.350 -0.004 0.000 0.268 43 T C 1.791 176.485 174.700 -0.009 0.000 1.037 43 T CA 1.027 63.124 62.100 -0.005 0.000 1.144 43 T CB -0.387 68.484 68.868 0.006 0.000 0.864 43 T HN 0.103 nan 8.240 nan 0.000 0.444 44 L N 1.288 122.507 121.223 -0.007 0.000 2.017 44 L HA 0.022 4.359 4.340 -0.004 0.000 0.208 44 L C 2.550 179.411 176.870 -0.015 0.000 1.073 44 L CA 1.748 56.584 54.840 -0.006 0.000 0.745 44 L CB -0.507 41.550 42.059 -0.004 0.000 0.894 44 L HN 0.073 nan 8.230 nan 0.000 0.432 45 R N -0.625 119.863 120.500 -0.019 0.000 2.083 45 R HA -0.186 4.151 4.340 -0.004 0.000 0.237 45 R C 2.436 178.710 176.300 -0.043 0.000 1.137 45 R CA 1.778 57.863 56.100 -0.026 0.000 0.951 45 R CB -0.206 30.080 30.300 -0.023 0.000 0.851 45 R HN 0.338 nan 8.270 nan 0.000 0.434 46 R N -0.132 120.335 120.500 -0.055 0.000 2.091 46 R HA -0.103 4.234 4.340 -0.004 0.000 0.238 46 R C 2.373 178.590 176.300 -0.137 0.000 1.136 46 R CA 1.555 57.596 56.100 -0.098 0.000 0.959 46 R CB -0.381 29.860 30.300 -0.098 0.000 0.856 46 R HN 0.297 nan 8.270 nan 0.000 0.437 47 A N 0.974 123.743 122.820 -0.086 0.000 1.930 47 A HA -0.113 4.205 4.320 -0.004 0.000 0.217 47 A C 2.137 179.702 177.584 -0.031 0.000 1.175 47 A CA 1.142 53.145 52.037 -0.056 0.000 0.627 47 A CB -0.404 18.606 19.000 0.017 0.000 0.815 47 A HN 0.186 nan 8.150 nan 0.000 0.443 48 I N -0.457 120.098 120.570 -0.025 0.000 2.252 48 I HA -0.211 3.956 4.170 -0.004 0.000 0.245 48 I C 2.291 178.392 176.117 -0.026 0.000 1.102 48 I CA 1.380 62.673 61.300 -0.013 0.000 1.385 48 I CB -0.348 37.646 38.000 -0.010 0.000 1.064 48 I HN 0.418 nan 8.210 nan 0.000 0.414 49 E N 1.153 121.325 120.200 -0.048 0.000 2.285 49 E HA 0.050 4.397 4.350 -0.004 0.000 0.194 49 E C 0.932 177.492 176.600 -0.066 0.000 0.997 49 E CA 0.121 56.490 56.400 -0.051 0.000 0.845 49 E CB 0.022 29.689 29.700 -0.054 0.000 0.782 49 E HN 0.402 nan 8.360 nan 0.000 0.491 50 A N 2.040 124.794 122.820 -0.109 0.000 2.462 50 A HA -0.011 4.306 4.320 -0.004 0.000 0.243 50 A C 0.117 177.695 177.584 -0.011 0.000 1.076 50 A CA -0.122 51.836 52.037 -0.133 0.000 0.773 50 A CB 0.201 18.973 19.000 -0.380 0.000 1.010 50 A HN 0.097 nan 8.150 nan 0.000 0.493 51 E N 1.462 121.678 120.200 0.026 0.000 2.003 51 E HA 0.118 4.465 4.350 -0.004 0.000 0.279 51 E C -0.557 176.101 176.600 0.096 0.000 1.132 51 E CA -0.103 56.319 56.400 0.037 0.000 0.888 51 E CB 0.066 29.770 29.700 0.008 0.000 1.056 51 E HN 0.456 nan 8.360 nan 0.000 0.399 52 K N 4.847 125.309 120.400 0.102 0.000 2.222 52 K HA 0.071 4.388 4.320 -0.004 0.000 0.243 52 K C 0.672 177.335 176.600 0.104 0.000 1.160 52 K CA -0.081 56.307 56.287 0.168 0.000 1.090 52 K CB 0.268 32.888 32.500 0.199 0.000 1.694 52 K HN 0.400 nan 8.250 nan 0.000 0.361 53 K N -0.248 120.136 120.400 -0.026 0.000 2.358 53 K HA 0.065 4.383 4.320 -0.004 0.000 0.197 53 K C -0.494 176.019 176.600 -0.145 0.000 1.025 53 K CA -0.148 56.060 56.287 -0.133 0.000 1.104 53 K CB 0.306 32.634 32.500 -0.288 0.000 0.855 53 K HN 0.114 nan 8.250 nan 0.000 0.531 54 Y N 2.970 123.370 120.300 0.166 0.000 2.367 54 Y HA 0.223 4.772 4.550 -0.003 0.000 0.342 54 Y C -0.032 175.924 175.900 0.094 0.000 0.979 54 Y CA -1.097 57.070 58.100 0.111 0.000 1.161 54 Y CB 1.252 39.741 38.460 0.050 0.000 1.155 54 Y HN -0.068 nan 8.280 nan 0.000 0.503 55 K N 5.364 125.881 120.400 0.195 0.000 2.316 55 K HA 0.330 4.648 4.320 -0.004 0.000 0.289 55 K C -0.765 175.800 176.600 -0.057 0.000 1.070 55 K CA -0.549 55.690 56.287 -0.080 0.000 0.928 55 K CB 0.322 32.802 32.500 -0.032 0.000 1.039 55 K HN 0.562 nan 8.250 nan 0.000 0.480 56 R N 2.343 122.785 120.500 -0.098 0.000 2.561 56 R HA 0.382 4.719 4.340 -0.004 0.000 0.297 56 R C -1.057 175.220 176.300 -0.038 0.000 0.969 56 R CA -0.819 55.269 56.100 -0.021 0.000 0.879 56 R CB 1.824 32.150 30.300 0.042 0.000 1.178 56 R HN 0.545 nan 8.270 nan 0.000 0.445 57 S N 2.537 118.212 115.700 -0.042 0.000 2.568 57 S HA 0.792 5.260 4.470 -0.004 0.000 0.293 57 S C -0.089 174.508 174.600 -0.006 0.000 1.089 57 S CA -0.862 57.295 58.200 -0.072 0.000 0.945 57 S CB 1.935 65.062 63.200 -0.122 0.000 1.077 57 S HN 0.584 nan 8.310 nan 0.000 0.485 58 I N -1.461 119.110 120.570 0.002 0.000 2.802 58 I HA 0.577 4.744 4.170 -0.004 0.000 0.298 58 I C -0.869 175.251 176.117 0.006 0.000 1.176 58 I CA -0.766 60.552 61.300 0.029 0.000 1.025 58 I CB 2.118 40.166 38.000 0.081 0.000 1.243 58 I HN 0.342 nan 8.210 nan 0.000 0.424 59 T N 6.049 120.608 114.554 0.009 0.000 2.794 59 T HA 0.502 4.850 4.350 -0.004 0.000 0.296 59 T C 0.110 174.820 174.700 0.017 0.000 0.949 59 T CA -0.317 61.784 62.100 0.002 0.000 1.101 59 T CB 0.637 69.508 68.868 0.005 0.000 0.905 59 T HN 0.336 nan 8.240 nan 0.000 0.516 60 L N 3.646 124.873 121.223 0.007 0.000 2.371 60 L HA 0.400 4.738 4.340 -0.004 0.000 0.272 60 L C 1.434 178.315 176.870 0.019 0.000 1.124 60 L CA -0.932 53.918 54.840 0.017 0.000 0.816 60 L CB 0.504 42.563 42.059 0.001 0.000 1.129 60 L HN 0.701 nan 8.230 nan 0.000 0.448 61 T N -2.580 111.996 114.554 0.037 0.000 2.824 61 T HA 0.109 4.457 4.350 -0.004 0.000 0.277 61 T C 0.875 175.590 174.700 0.025 0.000 0.975 61 T CA -0.654 61.469 62.100 0.037 0.000 0.966 61 T CB 1.453 70.357 68.868 0.059 0.000 1.054 61 T HN 0.727 nan 8.240 nan 0.000 0.533 62 E N 0.102 120.315 120.200 0.021 0.000 2.118 62 E HA -0.210 4.137 4.350 -0.004 0.000 0.195 62 E C 1.765 178.374 176.600 0.015 0.000 0.992 62 E CA 1.371 57.777 56.400 0.010 0.000 0.804 62 E CB -0.036 29.672 29.700 0.014 0.000 0.741 62 E HN 0.732 nan 8.360 nan 0.000 0.458 63 E N 0.612 120.834 120.200 0.037 0.000 2.110 63 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 63 E C 1.792 178.417 176.600 0.041 0.000 0.988 63 E CA 1.285 57.715 56.400 0.050 0.000 0.804 63 E CB -0.031 29.721 29.700 0.086 0.000 0.745 63 E HN 0.364 nan 8.360 nan 0.000 0.458 64 E N 0.469 120.693 120.200 0.040 0.000 2.152 64 E HA -0.128 4.220 4.350 -0.004 0.000 0.192 64 E C 1.844 178.430 176.600 -0.022 0.000 0.983 64 E CA 0.694 57.081 56.400 -0.020 0.000 0.818 64 E CB -0.048 29.643 29.700 -0.015 0.000 0.758 64 E HN 0.359 nan 8.360 nan 0.000 0.467 65 E N 0.697 120.889 120.200 -0.014 0.000 2.085 65 E HA -0.187 4.161 4.350 -0.004 0.000 0.194 65 E C 2.418 179.001 176.600 -0.028 0.000 0.994 65 E CA 1.776 58.158 56.400 -0.029 0.000 0.801 65 E CB -0.210 29.461 29.700 -0.049 0.000 0.743 65 E HN 0.261 nan 8.360 nan 0.000 0.453 66 V N -0.642 119.260 119.914 -0.021 0.000 2.626 66 V HA -0.176 3.941 4.120 -0.004 0.000 0.252 66 V C 2.094 178.176 176.094 -0.019 0.000 1.067 66 V CA 1.247 63.536 62.300 -0.018 0.000 1.081 66 V CB -0.612 31.205 31.823 -0.010 0.000 0.686 66 V HN 0.168 nan 8.190 nan 0.000 0.468 67 I N -0.119 120.435 120.570 -0.027 0.000 2.252 67 I HA -0.135 4.032 4.170 -0.004 0.000 0.245 67 I C 2.625 178.725 176.117 -0.028 0.000 1.102 67 I CA 1.413 62.688 61.300 -0.041 0.000 1.385 67 I CB -0.331 37.617 38.000 -0.086 0.000 1.064 67 I HN 0.225 nan 8.210 nan 0.000 0.414 68 I N 0.711 121.273 120.570 -0.012 0.000 2.226 68 I HA -0.282 3.885 4.170 -0.004 0.000 0.245 68 I C 2.544 178.669 176.117 0.013 0.000 1.100 68 I CA 1.728 63.043 61.300 0.024 0.000 1.374 68 I CB -1.194 36.834 38.000 0.046 0.000 1.057 68 I HN 0.396 nan 8.210 nan 0.000 0.413 69 Q N -0.097 119.700 119.800 -0.005 0.000 2.119 69 Q HA -0.204 4.133 4.340 -0.004 0.000 0.201 69 Q C 2.353 178.350 176.000 -0.005 0.000 0.972 69 Q CA 1.284 57.081 55.803 -0.009 0.000 0.847 69 Q CB -0.191 28.535 28.738 -0.020 0.000 0.903 69 Q HN 0.423 nan 8.270 nan 0.000 0.433 70 R N 0.804 121.300 120.500 -0.008 0.000 2.075 70 R HA -0.111 4.227 4.340 -0.004 0.000 0.232 70 R C 2.010 178.307 176.300 -0.005 0.000 1.126 70 R CA 1.063 57.158 56.100 -0.008 0.000 0.963 70 R CB -0.088 30.204 30.300 -0.013 0.000 0.858 70 R HN 0.219 nan 8.270 nan 0.000 0.435 71 L N 0.102 121.323 121.223 -0.003 0.000 2.179 71 L HA 0.111 4.449 4.340 -0.004 0.000 0.208 71 L C 1.680 178.560 176.870 0.016 0.000 1.096 71 L CA 0.579 55.420 54.840 0.002 0.000 0.779 71 L CB -0.791 41.265 42.059 -0.004 0.000 0.922 71 L HN 0.612 nan 8.230 nan 0.000 0.443 72 G N 0.903 109.717 108.800 0.022 0.000 2.596 72 G HA2 -0.405 3.552 3.960 -0.004 0.000 0.295 72 G HA3 -0.405 3.552 3.960 -0.004 0.000 0.295 72 G C 0.657 175.584 174.900 0.046 0.000 1.240 72 G CA 0.577 45.694 45.100 0.027 0.000 0.985 72 G HN 0.298 nan 8.290 nan 0.000 0.555 73 K N 1.088 121.512 120.400 0.041 0.000 2.515 73 K HA 0.082 4.400 4.320 -0.004 0.000 0.196 73 K C 2.641 179.276 176.600 0.059 0.000 1.038 73 K CA 1.321 57.640 56.287 0.053 0.000 0.967 73 K CB -0.116 32.407 32.500 0.039 0.000 0.780 73 K HN 0.548 nan 8.250 nan 0.000 0.483 74 S N -0.268 115.459 115.700 0.045 0.000 2.558 74 S HA 0.115 4.582 4.470 -0.004 0.000 0.217 74 S C 2.038 176.659 174.600 0.036 0.000 0.975 74 S CA 0.303 58.525 58.200 0.035 0.000 0.912 74 S CB 0.254 63.464 63.200 0.017 0.000 0.776 74 S HN 0.244 nan 8.310 nan 0.000 0.526 75 A N 3.442 126.297 122.820 0.059 0.000 1.865 75 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 75 A C 2.254 179.839 177.584 0.001 0.000 1.191 75 A CA 1.787 53.846 52.037 0.037 0.000 0.623 75 A CB -1.196 17.892 19.000 0.146 0.000 0.826 75 A HN 0.648 nan 8.150 nan 0.000 0.444 76 N N -0.383 118.404 118.700 0.145 0.000 2.069 76 N HA -0.172 4.565 4.740 -0.004 0.000 0.191 76 N C 1.790 177.346 175.510 0.076 0.000 1.031 76 N CA 1.861 55.012 53.050 0.169 0.000 0.852 76 N CB -0.245 38.422 38.487 0.301 0.000 1.018 76 N HN 0.348 nan 8.380 nan 0.000 0.423 77 L N 1.713 122.980 121.223 0.072 0.000 2.046 77 L HA -0.037 4.301 4.340 -0.004 0.000 0.208 77 L C 2.300 179.183 176.870 0.023 0.000 1.077 77 L CA 1.218 56.090 54.840 0.054 0.000 0.747 77 L CB -0.716 41.369 42.059 0.044 0.000 0.896 77 L HN 0.200 nan 8.230 nan 0.000 0.432 78 L N -1.384 119.835 121.223 -0.006 0.000 2.083 78 L HA -0.235 4.102 4.340 -0.004 0.000 0.209 78 L C 2.484 179.320 176.870 -0.058 0.000 1.083 78 L CA 1.084 55.906 54.840 -0.030 0.000 0.752 78 L CB -0.478 41.553 42.059 -0.045 0.000 0.899 78 L HN 0.320 nan 8.230 nan 0.000 0.433 79 L N -0.568 120.588 121.223 -0.112 0.000 2.056 79 L HA -0.202 4.135 4.340 -0.004 0.000 0.207 79 L C 2.362 179.204 176.870 -0.047 0.000 1.078 79 L CA 1.073 55.816 54.840 -0.162 0.000 0.749 79 L CB -0.574 41.272 42.059 -0.356 0.000 0.901 79 L HN 0.370 nan 8.230 nan 0.000 0.433 80 N N -0.548 118.168 118.700 0.027 0.000 2.244 80 N HA -0.155 4.582 4.740 -0.004 0.000 0.183 80 N C 1.882 177.491 175.510 0.165 0.000 1.016 80 N CA 1.495 54.638 53.050 0.155 0.000 0.866 80 N CB -0.200 38.411 38.487 0.206 0.000 0.980 80 N HN 0.396 nan 8.380 nan 0.000 0.430 81 C N 1.308 120.654 119.300 0.078 0.000 2.429 81 C HA -0.009 4.448 4.460 -0.004 0.000 0.277 81 C C 2.550 177.575 174.990 0.059 0.000 1.262 81 C CA 0.335 59.388 59.018 0.058 0.000 1.733 81 C CB -0.637 27.116 27.740 0.022 0.000 2.010 81 C HN 0.413 nan 8.230 nan 0.000 0.483 82 E N 0.519 120.737 120.200 0.030 0.000 2.106 82 E HA -0.135 4.213 4.350 -0.004 0.000 0.192 82 E C 1.992 178.633 176.600 0.068 0.000 0.984 82 E CA 0.784 57.198 56.400 0.023 0.000 0.806 82 E CB -0.563 29.119 29.700 -0.030 0.000 0.750 82 E HN 0.511 nan 8.360 nan 0.000 0.458 83 L N 0.419 121.693 121.223 0.085 0.000 2.083 83 L HA -0.126 4.211 4.340 -0.004 0.000 0.209 83 L C 2.248 179.234 176.870 0.194 0.000 1.083 83 L CA 1.180 56.076 54.840 0.092 0.000 0.752 83 L CB -0.479 41.580 42.059 -0.000 0.000 0.899 83 L HN -0.090 nan 8.230 nan 0.000 0.433 84 V N -0.518 119.552 119.914 0.260 0.000 2.358 84 V HA -0.292 3.826 4.120 -0.004 0.000 0.246 84 V C 2.518 178.685 176.094 0.122 0.000 1.047 84 V CA 1.953 64.380 62.300 0.213 0.000 1.035 84 V CB -0.590 31.296 31.823 0.106 0.000 0.658 84 V HN 0.448 nan 8.190 nan 0.000 0.452 85 K N -0.389 120.066 120.400 0.092 0.000 2.057 85 K HA -0.138 4.179 4.320 -0.004 0.000 0.206 85 K C 2.058 178.704 176.600 0.076 0.000 1.050 85 K CA 1.215 57.543 56.287 0.067 0.000 0.935 85 K CB -0.359 32.171 32.500 0.050 0.000 0.715 85 K HN 0.262 nan 8.250 nan 0.000 0.439 86 L N 1.657 122.936 121.223 0.094 0.000 1.989 86 L HA -0.125 4.212 4.340 -0.004 0.000 0.211 86 L C 0.344 177.254 176.870 0.067 0.000 1.071 86 L CA 1.816 56.713 54.840 0.096 0.000 0.749 86 L CB -0.420 41.707 42.059 0.113 0.000 0.890 86 L HN 0.085 nan 8.230 nan 0.000 0.431 87 D N 0.000 120.447 120.400 0.079 0.000 6.856 87 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 87 D CA 0.000 54.044 54.000 0.073 0.000 0.868 87 D CB 0.000 40.874 40.800 0.123 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683