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 3frw_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKKIRTEEVD HLFEAILCLK NKEECYTFFE DVCTINELLS LSQRFEVAKX DATA SEQUENCE LTDKRTYLDI SEKTGASTAT ISRVNRSLNY GNDGYEXVFS RXKEKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 K N 1.688 122.087 120.400 -0.002 0.000 2.295 3 K HA 0.459 4.779 4.320 0.000 0.000 0.270 3 K C -0.229 176.369 176.600 -0.004 0.000 1.011 3 K CA 0.071 56.355 56.287 -0.005 0.000 0.953 3 K CB 0.839 33.336 32.500 -0.005 0.000 0.956 3 K HN 0.554 nan 8.250 nan 0.000 0.477 4 K N 2.693 123.088 120.400 -0.009 0.000 2.469 4 K HA 0.242 4.562 4.320 0.000 0.000 0.254 4 K C 0.519 177.110 176.600 -0.015 0.000 0.939 4 K CA -0.719 55.564 56.287 -0.007 0.000 0.812 4 K CB 1.259 33.754 32.500 -0.007 0.000 1.301 4 K HN 0.606 nan 8.250 nan 0.000 0.433 5 I N -1.985 118.580 120.570 -0.008 0.000 3.059 5 I HA 0.106 4.277 4.170 0.000 0.000 0.270 5 I C 0.167 176.261 176.117 -0.038 0.000 1.238 5 I CA -0.309 60.979 61.300 -0.020 0.000 1.478 5 I CB 0.083 38.091 38.000 0.014 0.000 1.097 5 I HN 0.303 nan 8.210 nan 0.000 0.455 6 R N 3.705 124.193 120.500 -0.020 0.000 2.325 6 R HA 0.309 4.649 4.340 0.000 0.000 0.323 6 R C -0.222 176.047 176.300 -0.053 0.000 1.177 6 R CA 0.362 56.448 56.100 -0.024 0.000 1.018 6 R CB -0.081 30.217 30.300 -0.003 0.000 1.070 6 R HN 0.545 nan 8.270 nan 0.000 0.495 7 T N -2.510 111.988 114.554 -0.093 0.000 2.821 7 T HA 0.246 4.596 4.350 0.000 0.000 0.306 7 T C 0.831 175.424 174.700 -0.177 0.000 1.313 7 T CA -0.937 61.094 62.100 -0.114 0.000 1.012 7 T CB 1.629 70.429 68.868 -0.113 0.000 1.298 7 T HN 0.373 nan 8.240 nan 0.000 0.502 8 E N 0.334 120.416 120.200 -0.197 0.000 2.110 8 E HA -0.148 4.202 4.350 0.000 0.000 0.193 8 E C 1.472 177.721 176.600 -0.586 0.000 0.988 8 E CA 1.391 57.586 56.400 -0.342 0.000 0.804 8 E CB -0.026 29.526 29.700 -0.247 0.000 0.745 8 E HN 0.701 nan 8.360 nan 0.000 0.458 9 E N 0.422 120.410 120.200 -0.354 0.000 2.106 9 E HA -0.116 4.235 4.350 0.000 0.000 0.192 9 E C 2.100 178.535 176.600 -0.276 0.000 0.984 9 E CA 0.596 56.836 56.400 -0.265 0.000 0.806 9 E CB -0.098 29.527 29.700 -0.124 0.000 0.750 9 E HN 0.027 nan 8.360 nan 0.000 0.458 10 V N 1.515 121.238 119.914 -0.320 0.000 2.453 10 V HA -0.217 3.903 4.120 0.000 0.000 0.247 10 V C 1.387 177.113 176.094 -0.613 0.000 1.048 10 V CA 1.742 63.743 62.300 -0.497 0.000 1.049 10 V CB -0.452 31.080 31.823 -0.485 0.000 0.672 10 V HN 0.202 nan 8.190 nan 0.000 0.457 11 D N -0.248 119.924 120.400 -0.379 0.000 2.106 11 D HA -0.199 4.441 4.640 0.000 0.000 0.191 11 D C 2.024 178.286 176.300 -0.064 0.000 0.997 11 D CA 1.953 55.843 54.000 -0.183 0.000 0.834 11 D CB -0.398 40.305 40.800 -0.162 0.000 0.956 11 D HN 0.647 nan 8.370 nan 0.000 0.448 12 H N -0.433 118.588 119.070 -0.082 0.000 2.353 12 H HA -0.059 4.497 4.556 0.000 0.000 0.300 12 H C 2.115 177.415 175.328 -0.047 0.000 1.090 12 H CA 0.471 56.491 56.048 -0.047 0.000 1.327 12 H CB -0.031 29.706 29.762 -0.041 0.000 1.383 12 H HN 0.028 nan 8.280 nan 0.000 0.508 13 L N 0.529 121.752 121.223 -0.000 0.000 2.042 13 L HA -0.203 4.137 4.340 0.000 0.000 0.210 13 L C 1.641 178.576 176.870 0.108 0.000 1.076 13 L CA 1.561 56.404 54.840 0.005 0.000 0.749 13 L CB -0.610 41.390 42.059 -0.099 0.000 0.893 13 L HN 0.095 nan 8.230 nan 0.000 0.432 14 F N 0.543 120.508 119.950 0.025 0.000 2.171 14 F HA -0.135 4.392 4.527 0.000 0.000 0.300 14 F C 2.476 178.259 175.800 -0.028 0.000 1.090 14 F CA 1.251 59.252 58.000 0.001 0.000 1.293 14 F CB -1.157 37.843 39.000 0.001 0.000 1.013 14 F HN 0.265 nan 8.300 nan 0.000 0.486 15 E N 0.169 120.477 120.200 0.179 0.000 2.085 15 E HA -0.221 4.129 4.350 0.000 0.000 0.194 15 E C 2.429 179.016 176.600 -0.021 0.000 0.994 15 E CA 1.285 57.727 56.400 0.070 0.000 0.801 15 E CB -0.368 29.373 29.700 0.068 0.000 0.743 15 E HN 0.337 nan 8.360 nan 0.000 0.453 16 A N 1.147 123.931 122.820 -0.060 0.000 1.877 16 A HA -0.173 4.147 4.320 0.000 0.000 0.216 16 A C 2.204 179.552 177.584 -0.393 0.000 1.186 16 A CA 1.159 53.047 52.037 -0.249 0.000 0.620 16 A CB -0.597 18.230 19.000 -0.288 0.000 0.822 16 A HN 0.142 nan 8.150 nan 0.000 0.443 17 I N -0.368 120.045 120.570 -0.262 0.000 2.286 17 I HA -0.248 3.923 4.170 0.000 0.000 0.248 17 I C 2.159 178.201 176.117 -0.124 0.000 1.115 17 I CA 1.050 62.225 61.300 -0.207 0.000 1.392 17 I CB -0.244 37.810 38.000 0.091 0.000 1.065 17 I HN 0.268 nan 8.210 nan 0.000 0.418 18 L N -0.510 120.669 121.223 -0.073 0.000 2.362 18 L HA -0.192 4.148 4.340 0.000 0.000 0.219 18 L C 2.341 179.166 176.870 -0.074 0.000 1.134 18 L CA 0.546 55.352 54.840 -0.058 0.000 0.807 18 L CB -0.447 41.594 42.059 -0.031 0.000 0.927 18 L HN 0.396 nan 8.230 nan 0.000 0.447 19 C N -0.393 118.839 119.300 -0.113 0.000 2.481 19 C HA 0.059 4.519 4.460 0.000 0.000 0.275 19 C C 1.431 176.358 174.990 -0.105 0.000 1.419 19 C CA -0.604 58.349 59.018 -0.108 0.000 1.773 19 C CB -0.861 26.796 27.740 -0.137 0.000 1.862 19 C HN 0.211 nan 8.230 nan 0.000 0.530 20 L N 1.711 122.857 121.223 -0.128 0.000 2.455 20 L HA 0.109 4.450 4.340 0.000 0.000 0.272 20 L C 1.210 178.059 176.870 -0.035 0.000 1.174 20 L CA 0.328 55.115 54.840 -0.087 0.000 0.869 20 L CB 0.382 42.396 42.059 -0.074 0.000 1.130 20 L HN 0.108 nan 8.230 nan 0.000 0.474 21 K N 1.883 122.274 120.400 -0.014 0.000 2.370 21 K HA 0.170 4.491 4.320 0.000 0.000 0.194 21 K C -0.182 176.426 176.600 0.013 0.000 1.070 21 K CA 0.247 56.532 56.287 -0.003 0.000 0.998 21 K CB 0.229 32.727 32.500 -0.004 0.000 0.911 21 K HN 0.821 nan 8.250 nan 0.000 0.533 22 N N -1.644 117.073 118.700 0.029 0.000 3.106 22 N HA 0.176 4.916 4.740 0.000 0.000 0.253 22 N C 0.159 175.708 175.510 0.065 0.000 1.506 22 N CA -0.719 52.357 53.050 0.043 0.000 0.876 22 N CB 0.741 39.256 38.487 0.046 0.000 1.452 22 N HN -0.370 nan 8.380 nan 0.000 0.542 23 K N -0.441 120.008 120.400 0.081 0.000 2.148 23 K HA -0.085 4.235 4.320 0.000 0.000 0.204 23 K C 1.127 177.857 176.600 0.217 0.000 1.050 23 K CA 0.990 57.343 56.287 0.109 0.000 0.942 23 K CB -0.042 32.546 32.500 0.145 0.000 0.724 23 K HN 0.602 nan 8.250 nan 0.000 0.446 24 E N 1.622 121.947 120.200 0.208 0.000 2.085 24 E HA -0.225 4.125 4.350 0.000 0.000 0.194 24 E C 1.553 178.278 176.600 0.209 0.000 0.994 24 E CA 1.384 57.920 56.400 0.228 0.000 0.801 24 E CB 0.153 29.930 29.700 0.128 0.000 0.743 24 E HN 0.340 nan 8.360 nan 0.000 0.453 25 E N -0.363 119.923 120.200 0.142 0.000 2.204 25 E HA -0.155 4.196 4.350 0.000 0.000 0.194 25 E C 2.310 179.010 176.600 0.166 0.000 0.989 25 E CA 0.933 57.406 56.400 0.121 0.000 0.824 25 E CB -0.081 29.656 29.700 0.062 0.000 0.756 25 E HN 0.354 nan 8.360 nan 0.000 0.477 26 C N 0.284 119.692 119.300 0.180 0.000 2.453 26 C HA -0.128 4.332 4.460 0.000 0.000 0.277 26 C C 2.376 177.533 174.990 0.278 0.000 1.262 26 C CA 0.400 59.589 59.018 0.284 0.000 1.718 26 C CB -0.994 26.828 27.740 0.137 0.000 2.031 26 C HN 0.445 nan 8.230 nan 0.000 0.480 27 Y N 1.483 121.913 120.300 0.216 0.000 2.128 27 Y HA -0.217 4.333 4.550 0.001 0.000 0.284 27 Y C 2.821 178.806 175.900 0.143 0.000 1.154 27 Y CA 2.147 60.345 58.100 0.162 0.000 1.149 27 Y CB -1.253 37.264 38.460 0.096 0.000 0.976 27 Y HN 0.287 nan 8.280 nan 0.000 0.505 28 T N 0.131 114.854 114.554 0.282 0.000 2.684 28 T HA -0.234 4.116 4.350 0.000 0.000 0.267 28 T C 1.620 176.406 174.700 0.143 0.000 1.036 28 T CA 1.710 63.918 62.100 0.180 0.000 1.148 28 T CB -0.691 68.266 68.868 0.150 0.000 0.863 28 T HN 0.299 nan 8.240 nan 0.000 0.436 29 F N 0.870 120.809 119.950 -0.018 0.000 2.094 29 F HA 0.116 4.644 4.527 0.001 0.000 0.291 29 F C 1.703 177.387 175.800 -0.193 0.000 1.109 29 F CA 0.801 58.699 58.000 -0.171 0.000 1.221 29 F CB -0.509 38.279 39.000 -0.353 0.000 1.014 29 F HN 0.074 nan 8.300 nan 0.000 0.473 30 F N 1.058 121.006 119.950 -0.003 0.000 2.365 30 F HA -0.087 4.440 4.527 0.000 0.000 0.300 30 F C 2.301 178.032 175.800 -0.116 0.000 1.090 30 F CA 1.355 59.285 58.000 -0.117 0.000 1.408 30 F CB -0.774 38.214 39.000 -0.019 0.000 1.060 30 F HN 0.086 nan 8.300 nan 0.000 0.534 31 E N -0.162 120.099 120.200 0.101 0.000 2.208 31 E HA -0.163 4.187 4.350 0.000 0.000 0.193 31 E C 1.480 178.064 176.600 -0.028 0.000 0.988 31 E CA 0.955 57.396 56.400 0.068 0.000 0.828 31 E CB -0.067 29.702 29.700 0.115 0.000 0.763 31 E HN 0.316 nan 8.360 nan 0.000 0.478 32 D N -0.118 120.209 120.400 -0.122 0.000 2.137 32 D HA -0.097 4.543 4.640 0.000 0.000 0.202 32 D C 1.813 177.986 176.300 -0.212 0.000 0.970 32 D CA 0.617 54.519 54.000 -0.164 0.000 0.837 32 D CB 0.054 40.734 40.800 -0.199 0.000 0.981 32 D HN 0.007 nan 8.370 nan 0.000 0.475 33 V N -0.201 119.505 119.914 -0.347 0.000 3.174 33 V HA 0.054 4.174 4.120 0.000 0.000 0.254 33 V C 0.386 176.405 176.094 -0.124 0.000 1.120 33 V CA 0.551 62.666 62.300 -0.309 0.000 1.114 33 V CB 0.301 31.783 31.823 -0.568 0.000 0.756 33 V HN 0.137 nan 8.190 nan 0.000 0.467 34 C N 0.668 119.936 119.300 -0.055 0.000 2.454 34 C HA 0.628 5.088 4.460 0.000 0.000 0.336 34 C C 0.869 175.866 174.990 0.011 0.000 1.189 34 C CA -0.528 58.498 59.018 0.014 0.000 1.877 34 C CB 1.217 29.002 27.740 0.074 0.000 2.348 34 C HN 0.600 nan 8.230 nan 0.000 0.508 35 T N -0.763 113.800 114.554 0.015 0.000 2.766 35 T HA 0.327 4.677 4.350 0.000 0.000 0.295 35 T C 1.198 175.916 174.700 0.030 0.000 1.024 35 T CA -0.301 61.809 62.100 0.018 0.000 1.018 35 T CB 0.346 69.223 68.868 0.015 0.000 1.002 35 T HN 0.494 nan 8.240 nan 0.000 0.532 36 I N 1.067 121.655 120.570 0.031 0.000 2.208 36 I HA -0.195 3.976 4.170 0.000 0.000 0.245 36 I C 2.500 178.638 176.117 0.035 0.000 1.097 36 I CA 1.262 62.586 61.300 0.040 0.000 1.363 36 I CB -0.498 37.524 38.000 0.037 0.000 1.051 36 I HN 0.612 nan 8.210 nan 0.000 0.413 37 N N 0.745 119.461 118.700 0.027 0.000 2.166 37 N HA -0.170 4.570 4.740 0.000 0.000 0.186 37 N C 1.723 177.248 175.510 0.025 0.000 1.019 37 N CA 1.225 54.290 53.050 0.024 0.000 0.856 37 N CB -0.208 38.291 38.487 0.020 0.000 0.993 37 N HN 0.472 nan 8.380 nan 0.000 0.426 38 E N 0.092 120.307 120.200 0.025 0.000 2.072 38 E HA -0.114 4.236 4.350 0.000 0.000 0.191 38 E C 1.758 178.370 176.600 0.020 0.000 0.985 38 E CA 0.489 56.904 56.400 0.026 0.000 0.801 38 E CB -0.052 29.666 29.700 0.030 0.000 0.750 38 E HN 0.118 nan 8.360 nan 0.000 0.452 39 L N 0.883 122.118 121.223 0.021 0.000 2.072 39 L HA -0.088 4.252 4.340 0.000 0.000 0.205 39 L C 1.951 178.820 176.870 -0.001 0.000 1.079 39 L CA 1.401 56.239 54.840 -0.003 0.000 0.752 39 L CB -0.239 41.829 42.059 0.014 0.000 0.906 39 L HN 0.106 nan 8.230 nan 0.000 0.436 40 L N -1.241 119.995 121.223 0.022 0.000 2.083 40 L HA -0.192 4.149 4.340 0.000 0.000 0.209 40 L C 2.471 179.358 176.870 0.029 0.000 1.083 40 L CA 1.257 56.114 54.840 0.029 0.000 0.752 40 L CB -0.718 41.361 42.059 0.034 0.000 0.899 40 L HN 0.224 nan 8.230 nan 0.000 0.433 41 S N 0.117 115.833 115.700 0.027 0.000 2.368 41 S HA -0.127 4.343 4.470 0.000 0.000 0.225 41 S C 1.979 176.605 174.600 0.042 0.000 1.030 41 S CA 1.180 59.400 58.200 0.032 0.000 0.999 41 S CB -0.271 62.947 63.200 0.030 0.000 0.844 41 S HN 0.286 nan 8.310 nan 0.000 0.459 42 L N 1.674 122.914 121.223 0.028 0.000 2.046 42 L HA -0.138 4.202 4.340 0.000 0.000 0.208 42 L C 2.799 179.710 176.870 0.068 0.000 1.077 42 L CA 1.532 56.391 54.840 0.031 0.000 0.747 42 L CB -0.900 41.133 42.059 -0.043 0.000 0.896 42 L HN 0.440 nan 8.230 nan 0.000 0.432 43 S N -0.753 114.971 115.700 0.039 0.000 2.382 43 S HA -0.299 4.172 4.470 0.000 0.000 0.228 43 S C 1.938 176.619 174.600 0.135 0.000 1.027 43 S CA 1.361 59.613 58.200 0.085 0.000 0.991 43 S CB -0.459 62.766 63.200 0.042 0.000 0.823 43 S HN 0.500 nan 8.310 nan 0.000 0.469 44 Q N 1.259 121.110 119.800 0.086 0.000 2.084 44 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 44 Q C 2.390 178.431 176.000 0.069 0.000 0.978 44 Q CA 1.221 57.061 55.803 0.063 0.000 0.844 44 Q CB -0.114 28.645 28.738 0.035 0.000 0.898 44 Q HN 0.611 nan 8.270 nan 0.000 0.426 45 R N -0.652 119.910 120.500 0.103 0.000 2.096 45 R HA -0.129 4.211 4.340 0.000 0.000 0.235 45 R C 2.133 178.521 176.300 0.145 0.000 1.127 45 R CA 1.455 57.623 56.100 0.113 0.000 0.968 45 R CB -0.358 30.048 30.300 0.177 0.000 0.861 45 R HN 0.275 nan 8.270 nan 0.000 0.440 46 F N 1.830 121.841 119.950 0.103 0.000 2.146 46 F HA -0.155 4.372 4.527 0.000 0.000 0.298 46 F C 2.325 178.175 175.800 0.082 0.000 1.096 46 F CA 1.547 59.644 58.000 0.160 0.000 1.275 46 F CB -0.116 38.980 39.000 0.161 0.000 1.008 46 F HN -0.005 nan 8.300 nan 0.000 0.480 47 E N -0.288 119.954 120.200 0.071 0.000 2.051 47 E HA -0.189 4.161 4.350 0.000 0.000 0.192 47 E C 2.262 178.776 176.600 -0.144 0.000 0.991 47 E CA 1.659 58.030 56.400 -0.047 0.000 0.799 47 E CB -0.230 29.483 29.700 0.022 0.000 0.748 47 E HN 0.273 nan 8.360 nan 0.000 0.449 48 V N 1.284 121.124 119.914 -0.124 0.000 2.255 48 V HA -0.322 3.798 4.120 0.000 0.000 0.247 48 V C 2.469 178.415 176.094 -0.248 0.000 1.051 48 V CA 1.954 64.151 62.300 -0.171 0.000 1.018 48 V CB -0.899 30.832 31.823 -0.152 0.000 0.641 48 V HN 0.463 nan 8.190 nan 0.000 0.445 49 A N -0.269 122.338 122.820 -0.355 0.000 1.917 49 A HA -0.233 4.088 4.320 0.000 0.000 0.219 49 A C 1.624 179.035 177.584 -0.288 0.000 1.182 49 A CA 1.909 53.649 52.037 -0.494 0.000 0.633 49 A CB -0.371 17.880 19.000 -1.249 0.000 0.819 49 A HN 0.525 nan 8.150 nan 0.000 0.448 53 T N -0.243 114.236 114.554 -0.125 0.000 2.867 53 T HA -0.113 4.237 4.350 0.000 0.000 0.268 53 T C 0.917 175.541 174.700 -0.127 0.000 1.057 53 T CA 1.555 63.589 62.100 -0.110 0.000 1.136 53 T CB -0.159 68.629 68.868 -0.133 0.000 0.874 53 T HN 0.164 nan 8.240 nan 0.000 0.466 54 D N 1.010 121.316 120.400 -0.156 0.000 2.363 54 D HA 0.079 4.719 4.640 0.000 0.000 0.226 54 D C 0.605 176.860 176.300 -0.075 0.000 1.020 54 D CA 0.227 54.153 54.000 -0.123 0.000 0.892 54 D CB -0.122 40.596 40.800 -0.137 0.000 0.900 54 D HN 0.412 nan 8.370 nan 0.000 0.531 55 K N 0.193 120.559 120.400 -0.056 0.000 3.192 55 K HA -0.170 4.150 4.320 0.000 0.000 0.278 55 K C -0.221 176.371 176.600 -0.014 0.000 1.164 55 K CA 0.379 56.651 56.287 -0.026 0.000 0.816 55 K CB -0.732 31.754 32.500 -0.025 0.000 1.256 55 K HN 0.082 nan 8.250 nan 0.000 0.497 56 R N 0.837 121.327 120.500 -0.017 0.000 2.560 56 R HA 0.188 4.528 4.340 0.000 0.000 0.270 56 R C 1.064 177.393 176.300 0.048 0.000 1.074 56 R CA -0.029 56.069 56.100 -0.003 0.000 1.140 56 R CB 0.145 30.429 30.300 -0.027 0.000 1.073 56 R HN 0.322 nan 8.270 nan 0.000 0.527 57 T N -1.662 112.926 114.554 0.057 0.000 2.813 57 T HA 0.070 4.421 4.350 0.000 0.000 0.297 57 T C 1.154 175.977 174.700 0.205 0.000 1.036 57 T CA -0.293 61.874 62.100 0.111 0.000 1.044 57 T CB 0.309 69.213 68.868 0.061 0.000 0.993 57 T HN 0.375 nan 8.240 nan 0.000 0.535 58 Y N 0.309 120.597 120.300 -0.019 0.000 2.224 58 Y HA 0.020 4.570 4.550 0.000 0.000 0.289 58 Y C 2.232 178.123 175.900 -0.015 0.000 1.146 58 Y CA 0.565 58.655 58.100 -0.017 0.000 1.182 58 Y CB -0.897 37.557 38.460 -0.010 0.000 0.983 58 Y HN 0.573 nan 8.280 nan 0.000 0.524 59 L N 0.202 121.516 121.223 0.151 0.000 2.017 59 L HA -0.185 4.155 4.340 0.000 0.000 0.208 59 L C 2.122 179.014 176.870 0.036 0.000 1.073 59 L CA 2.066 56.950 54.840 0.074 0.000 0.745 59 L CB -0.917 41.172 42.059 0.051 0.000 0.894 59 L HN 0.084 nan 8.230 nan 0.000 0.432 60 D N -0.286 120.134 120.400 0.032 0.000 2.106 60 D HA -0.244 4.396 4.640 0.000 0.000 0.191 60 D C 2.198 178.491 176.300 -0.012 0.000 0.997 60 D CA 2.024 56.028 54.000 0.007 0.000 0.834 60 D CB -0.163 40.641 40.800 0.006 0.000 0.956 60 D HN 0.482 nan 8.370 nan 0.000 0.448 61 I N 0.583 121.141 120.570 -0.021 0.000 2.127 61 I HA -0.309 3.861 4.170 0.000 0.000 0.241 61 I C 2.652 178.731 176.117 -0.063 0.000 1.075 61 I CA 1.526 62.786 61.300 -0.067 0.000 1.334 61 I CB -0.448 37.474 38.000 -0.129 0.000 1.040 61 I HN 0.091 nan 8.210 nan 0.000 0.405 62 S N 0.463 116.133 115.700 -0.050 0.000 2.370 62 S HA -0.202 4.268 4.470 0.000 0.000 0.226 62 S C 1.877 176.466 174.600 -0.018 0.000 1.033 62 S CA 1.115 59.294 58.200 -0.036 0.000 1.011 62 S CB -0.446 62.747 63.200 -0.011 0.000 0.852 62 S HN 0.390 nan 8.310 nan 0.000 0.457 63 E N 1.555 121.750 120.200 -0.009 0.000 2.077 63 E HA -0.099 4.251 4.350 0.000 0.000 0.193 63 E C 2.085 178.679 176.600 -0.009 0.000 0.989 63 E CA 1.367 57.764 56.400 -0.005 0.000 0.800 63 E CB -0.336 29.363 29.700 -0.001 0.000 0.746 63 E HN 0.567 nan 8.360 nan 0.000 0.452 64 K N 0.664 121.054 120.400 -0.016 0.000 2.062 64 K HA -0.064 4.256 4.320 0.000 0.000 0.205 64 K C 2.009 178.600 176.600 -0.016 0.000 1.051 64 K CA 1.858 58.134 56.287 -0.017 0.000 0.941 64 K CB -0.381 32.103 32.500 -0.026 0.000 0.719 64 K HN 0.211 nan 8.250 nan 0.000 0.440 65 T N -4.374 110.166 114.554 -0.024 0.000 3.037 65 T HA 0.256 4.606 4.350 0.000 0.000 0.251 65 T C 1.417 176.109 174.700 -0.013 0.000 1.079 65 T CA 0.489 62.577 62.100 -0.020 0.000 1.067 65 T CB 0.210 69.055 68.868 -0.038 0.000 0.948 65 T HN 0.323 nan 8.240 nan 0.000 0.496 66 G N 1.502 110.294 108.800 -0.014 0.000 2.179 66 G HA2 -0.089 3.872 3.960 0.000 0.000 0.260 66 G HA3 -0.089 3.872 3.960 0.000 0.000 0.260 66 G C 0.338 175.230 174.900 -0.014 0.000 0.977 66 G CA -0.020 45.075 45.100 -0.008 0.000 0.641 66 G HN 1.228 nan 8.290 nan 0.000 0.533 67 A N 0.509 123.311 122.820 -0.030 0.000 2.388 67 A HA 0.725 5.045 4.320 0.000 0.000 0.257 67 A C 1.037 178.597 177.584 -0.040 0.000 1.095 67 A CA 0.955 52.968 52.037 -0.040 0.000 0.791 67 A CB 0.402 19.359 19.000 -0.071 0.000 1.029 67 A HN 1.938 nan 8.150 nan 0.000 0.489 68 S N 1.658 117.342 115.700 -0.025 0.000 2.624 68 S HA 0.207 4.678 4.470 0.000 0.000 0.263 68 S C 1.130 175.716 174.600 -0.024 0.000 1.287 68 S CA 0.310 58.504 58.200 -0.010 0.000 0.990 68 S CB 0.464 63.667 63.200 0.005 0.000 0.950 68 S HN 0.657 nan 8.310 nan 0.000 0.561 69 T N 1.665 116.233 114.554 0.023 0.000 2.720 69 T HA -0.110 4.241 4.350 0.000 0.000 0.268 69 T C 2.162 176.894 174.700 0.053 0.000 1.037 69 T CA 1.684 63.827 62.100 0.072 0.000 1.144 69 T CB -1.000 67.969 68.868 0.168 0.000 0.864 69 T HN 0.806 nan 8.240 nan 0.000 0.444 70 A N 1.316 124.161 122.820 0.042 0.000 1.883 70 A HA -0.175 4.145 4.320 0.000 0.000 0.217 70 A C 2.575 180.168 177.584 0.015 0.000 1.186 70 A CA 2.311 54.370 52.037 0.037 0.000 0.624 70 A CB -1.319 17.699 19.000 0.031 0.000 0.822 70 A HN 0.488 nan 8.150 nan 0.000 0.444 71 T N 0.250 114.799 114.554 -0.008 0.000 2.777 71 T HA -0.078 4.273 4.350 0.000 0.000 0.266 71 T C 1.812 176.476 174.700 -0.059 0.000 1.040 71 T CA 1.504 63.593 62.100 -0.019 0.000 1.141 71 T CB -0.427 68.427 68.868 -0.022 0.000 0.868 71 T HN 0.428 nan 8.240 nan 0.000 0.444 72 I N 1.032 121.519 120.570 -0.139 0.000 2.179 72 I HA -0.193 3.977 4.170 0.000 0.000 0.242 72 I C 2.802 178.807 176.117 -0.186 0.000 1.088 72 I CA 1.100 62.227 61.300 -0.288 0.000 1.357 72 I CB -0.470 37.128 38.000 -0.669 0.000 1.051 72 I HN 0.235 nan 8.210 nan 0.000 0.409 73 S N 0.674 116.345 115.700 -0.049 0.000 2.370 73 S HA -0.262 4.208 4.470 0.000 0.000 0.226 73 S C 2.278 176.924 174.600 0.076 0.000 1.033 73 S CA 1.700 59.961 58.200 0.102 0.000 1.011 73 S CB -0.298 62.992 63.200 0.149 0.000 0.852 73 S HN 0.355 nan 8.310 nan 0.000 0.457 74 R N 0.117 120.645 120.500 0.047 0.000 2.075 74 R HA -0.025 4.316 4.340 0.000 0.000 0.232 74 R C 2.095 178.439 176.300 0.073 0.000 1.126 74 R CA 1.613 57.750 56.100 0.062 0.000 0.963 74 R CB -0.423 29.908 30.300 0.051 0.000 0.858 74 R HN 0.395 nan 8.270 nan 0.000 0.435 75 V N 1.709 121.645 119.914 0.037 0.000 2.343 75 V HA -0.242 3.878 4.120 0.000 0.000 0.247 75 V C 2.076 178.187 176.094 0.028 0.000 1.051 75 V CA 2.136 64.456 62.300 0.033 0.000 1.036 75 V CB -0.862 30.918 31.823 -0.071 0.000 0.654 75 V HN 0.497 nan 8.190 nan 0.000 0.451 76 N N 0.536 119.248 118.700 0.021 0.000 2.166 76 N HA -0.244 4.497 4.740 0.000 0.000 0.186 76 N C 1.898 177.483 175.510 0.125 0.000 1.019 76 N CA 1.661 54.748 53.050 0.062 0.000 0.856 76 N CB -0.205 38.358 38.487 0.126 0.000 0.993 76 N HN 0.431 nan 8.380 nan 0.000 0.426 77 R N 0.086 120.684 120.500 0.162 0.000 2.083 77 R HA 0.059 4.399 4.340 0.000 0.000 0.237 77 R C 1.963 178.404 176.300 0.234 0.000 1.137 77 R CA 2.044 58.286 56.100 0.237 0.000 0.951 77 R CB -0.899 29.500 30.300 0.164 0.000 0.851 77 R HN 0.061 nan 8.270 nan 0.000 0.434 78 S N 0.256 116.066 115.700 0.183 0.000 2.368 78 S HA -0.054 4.417 4.470 0.000 0.000 0.224 78 S C 1.583 176.300 174.600 0.195 0.000 1.029 78 S CA 1.048 59.365 58.200 0.196 0.000 0.988 78 S CB -0.362 62.992 63.200 0.258 0.000 0.838 78 S HN 0.247 nan 8.310 nan 0.000 0.462 79 L N 2.570 123.896 121.223 0.172 0.000 2.042 79 L HA -0.038 4.303 4.340 0.000 0.000 0.210 79 L C 1.682 178.553 176.870 0.002 0.000 1.076 79 L CA 1.744 56.647 54.840 0.105 0.000 0.749 79 L CB -0.725 41.339 42.059 0.008 0.000 0.893 79 L HN 0.280 nan 8.230 nan 0.000 0.432 80 N N -2.450 116.201 118.700 -0.081 0.000 2.388 80 N HA -0.013 4.727 4.740 0.000 0.000 0.176 80 N C 0.213 175.322 175.510 -0.669 0.000 1.062 80 N CA 0.565 53.375 53.050 -0.401 0.000 0.895 80 N CB 0.476 38.643 38.487 -0.533 0.000 1.018 80 N HN 0.375 nan 8.380 nan 0.000 0.456 81 Y N -0.538 119.792 120.300 0.050 0.000 2.738 81 Y HA 0.402 4.952 4.550 0.000 0.000 0.249 81 Y C 1.188 177.109 175.900 0.036 0.000 1.153 81 Y CA -0.692 57.431 58.100 0.038 0.000 1.165 81 Y CB 0.607 39.089 38.460 0.035 0.000 1.235 81 Y HN -0.148 nan 8.280 nan 0.000 0.559 82 G N 0.040 108.913 108.800 0.122 0.000 3.134 82 G HA2 0.064 4.024 3.960 0.000 0.000 0.158 82 G HA3 0.064 4.024 3.960 0.000 0.000 0.158 82 G C 0.661 175.586 174.900 0.042 0.000 1.334 82 G CA -0.394 44.757 45.100 0.085 0.000 1.001 82 G HN 0.084 nan 8.290 nan 0.000 0.600 83 N N 0.831 119.536 118.700 0.008 0.000 2.280 83 N HA 0.093 4.833 4.740 0.000 0.000 0.192 83 N C -0.338 175.156 175.510 -0.026 0.000 1.109 83 N CA 0.347 53.389 53.050 -0.014 0.000 0.855 83 N CB 0.487 38.952 38.487 -0.038 0.000 0.974 83 N HN 0.410 nan 8.380 nan 0.000 0.482 84 D N -0.829 119.561 120.400 -0.016 0.000 3.012 84 D HA -0.145 4.495 4.640 0.000 0.000 0.222 84 D C 1.290 177.554 176.300 -0.060 0.000 1.167 84 D CA 1.016 55.005 54.000 -0.018 0.000 0.854 84 D CB -1.391 39.400 40.800 -0.014 0.000 1.107 84 D HN 0.451 nan 8.370 nan 0.000 0.421 85 G N -0.703 108.028 108.800 -0.115 0.000 2.422 85 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 85 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 85 G C 1.330 176.071 174.900 -0.264 0.000 1.146 85 G CA 0.770 45.749 45.100 -0.200 0.000 0.769 85 G HN 0.364 nan 8.290 nan 0.000 0.547 86 Y N 0.841 120.987 120.300 -0.256 0.000 2.145 86 Y HA 0.044 4.594 4.550 0.000 0.000 0.286 86 Y C 2.098 177.506 175.900 -0.820 0.000 1.145 86 Y CA 0.654 58.398 58.100 -0.593 0.000 1.148 86 Y CB -0.282 37.876 38.460 -0.503 0.000 0.981 86 Y HN 0.062 nan 8.280 nan 0.000 0.507 90 F N 3.041 123.068 119.950 0.128 0.000 2.091 90 F HA -0.039 4.489 4.527 0.000 0.000 0.299 90 F C 2.772 178.602 175.800 0.049 0.000 1.103 90 F CA 2.280 60.328 58.000 0.081 0.000 1.228 90 F CB -1.447 37.572 39.000 0.031 0.000 0.984 90 F HN 0.288 nan 8.300 nan 0.000 0.477 91 S N -0.620 115.210 115.700 0.218 0.000 2.356 91 S HA -0.134 4.336 4.470 0.000 0.000 0.223 91 S C 1.383 176.039 174.600 0.093 0.000 1.032 91 S CA 0.518 58.791 58.200 0.122 0.000 1.005 91 S CB -0.293 62.955 63.200 0.080 0.000 0.867 91 S HN 0.194 nan 8.310 nan 0.000 0.449 95 E N 2.165 122.389 120.200 0.041 0.000 2.023 95 E HA -0.155 4.195 4.350 0.000 0.000 0.196 95 E C 1.532 178.148 176.600 0.027 0.000 1.003 95 E CA 1.131 57.548 56.400 0.029 0.000 0.809 95 E CB 0.090 29.806 29.700 0.027 0.000 0.755 95 E HN 0.052 nan 8.360 nan 0.000 0.449 96 K N 0.566 120.984 120.400 0.030 0.000 2.108 96 K HA -0.197 4.123 4.320 0.000 0.000 0.219 96 K C 0.655 177.270 176.600 0.024 0.000 1.054 96 K CA 1.645 57.948 56.287 0.027 0.000 0.945 96 K CB -0.110 32.410 32.500 0.033 0.000 0.728 96 K HN 0.214 nan 8.250 nan 0.000 0.462 97 E N 0.000 120.216 120.200 0.026 0.000 2.725 97 E HA 0.000 4.350 4.350 0.000 0.000 0.291 97 E CA 0.000 56.412 56.400 0.021 0.000 0.976 97 E CB 0.000 29.712 29.700 0.019 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440