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 2nz7_1_B DATA FIRST_RESID 9 DATA SEQUENCE MEIIPSESHP HIQLLKSNRE LLVTHIRNTQ CLVDNLLKND YFSAEDAEIV DATA SEQUENCE CACPTQPDKV RKILDLVQSK GEEVSEFFLY LLQQLADAYV DLRPWLLE 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.296 176.300 -0.006 0.000 1.140 9 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 9 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 10 E N 2.569 122.765 120.200 -0.006 0.000 2.415 10 E HA 0.207 4.553 4.350 -0.007 0.000 0.263 10 E C -0.977 175.616 176.600 -0.012 0.000 0.995 10 E CA 0.078 56.473 56.400 -0.008 0.000 0.915 10 E CB 0.422 30.118 29.700 -0.007 0.000 0.951 10 E HN 0.545 nan 8.360 nan 0.000 0.449 11 I N 6.714 127.275 120.570 -0.015 0.000 2.291 11 I HA 0.179 4.345 4.170 -0.007 0.000 0.290 11 I C 0.023 176.124 176.117 -0.026 0.000 1.050 11 I CA -0.391 60.895 61.300 -0.022 0.000 1.245 11 I CB 0.666 38.652 38.000 -0.024 0.000 1.405 11 I HN 0.434 nan 8.210 nan 0.000 0.478 12 I N 9.011 129.563 120.570 -0.029 0.000 2.379 12 I HA 0.118 4.284 4.170 -0.007 0.000 0.290 12 I C -1.239 174.849 176.117 -0.049 0.000 1.063 12 I CA -1.431 59.851 61.300 -0.030 0.000 1.351 12 I CB 0.795 38.782 38.000 -0.021 0.000 1.410 12 I HN 0.383 nan 8.210 nan 0.000 0.505 13 P HA -0.191 nan 4.420 nan 0.000 0.216 13 P C 1.504 178.752 177.300 -0.087 0.000 1.150 13 P CA 1.152 64.216 63.100 -0.059 0.000 0.843 13 P CB 0.121 31.801 31.700 -0.034 0.000 0.787 14 S N -1.046 114.620 115.700 -0.055 0.000 2.555 14 S HA -0.076 4.390 4.470 -0.007 0.000 0.230 14 S C 1.518 176.057 174.600 -0.101 0.000 0.978 14 S CA 0.752 58.929 58.200 -0.038 0.000 0.934 14 S CB -0.869 62.339 63.200 0.013 0.000 0.766 14 S HN 0.262 nan 8.310 nan 0.000 0.533 15 E N 0.693 120.796 120.200 -0.162 0.000 2.481 15 E HA 0.227 4.573 4.350 -0.007 0.000 0.198 15 E C -0.338 176.012 176.600 -0.416 0.000 1.027 15 E CA -0.150 56.135 56.400 -0.191 0.000 0.900 15 E CB 0.572 30.234 29.700 -0.064 0.000 0.993 15 E HN 0.360 nan 8.360 nan 0.000 0.482 16 S N 0.784 116.203 115.700 -0.469 0.000 2.489 16 S HA 0.344 4.810 4.470 -0.007 0.000 0.291 16 S C -0.685 173.570 174.600 -0.575 0.000 1.151 16 S CA -0.628 57.334 58.200 -0.396 0.000 1.082 16 S CB 0.758 63.853 63.200 -0.174 0.000 1.019 16 S HN 0.179 nan 8.310 nan 0.000 0.492 17 H N 3.032 122.110 119.070 0.013 0.000 2.906 17 H HA 0.248 4.800 4.556 -0.006 0.000 0.324 17 H C -2.129 173.204 175.328 0.009 0.000 0.973 17 H CA -1.798 54.266 56.048 0.027 0.000 1.321 17 H CB 1.642 31.431 29.762 0.046 0.000 1.535 17 H HN 0.355 nan 8.280 nan 0.000 0.518 18 P HA -0.140 nan 4.420 nan 0.000 0.219 18 P C 1.133 178.350 177.300 -0.138 0.000 1.150 18 P CA 1.263 64.310 63.100 -0.089 0.000 0.814 18 P CB 0.543 32.122 31.700 -0.202 0.000 0.787 19 H N -0.356 118.767 119.070 0.087 0.000 2.436 19 H HA 0.091 4.643 4.556 -0.006 0.000 0.294 19 H C 2.266 177.641 175.328 0.078 0.000 1.048 19 H CA 0.779 56.873 56.048 0.077 0.000 1.353 19 H CB -0.319 29.487 29.762 0.073 0.000 1.414 19 H HN 0.165 nan 8.280 nan 0.000 0.536 20 I N 1.118 121.795 120.570 0.179 0.000 2.163 20 I HA -0.296 3.870 4.170 -0.007 0.000 0.243 20 I C 2.390 178.558 176.117 0.085 0.000 1.085 20 I CA 1.334 62.705 61.300 0.119 0.000 1.347 20 I CB -0.390 37.686 38.000 0.128 0.000 1.044 20 I HN 0.215 nan 8.210 nan 0.000 0.408 21 Q N 0.722 120.562 119.800 0.068 0.000 2.084 21 Q HA -0.157 4.180 4.340 -0.007 0.000 0.202 21 Q C 2.435 178.454 176.000 0.032 0.000 0.978 21 Q CA 1.302 57.126 55.803 0.035 0.000 0.844 21 Q CB -0.150 28.593 28.738 0.008 0.000 0.898 21 Q HN 0.512 nan 8.270 nan 0.000 0.426 22 L N 0.339 121.580 121.223 0.031 0.000 2.012 22 L HA -0.249 4.087 4.340 -0.007 0.000 0.210 22 L C 2.298 179.210 176.870 0.071 0.000 1.073 22 L CA 1.132 55.997 54.840 0.043 0.000 0.748 22 L CB -0.438 41.651 42.059 0.050 0.000 0.891 22 L HN 0.285 nan 8.230 nan 0.000 0.431 23 L N -0.525 120.753 121.223 0.093 0.000 2.017 23 L HA -0.244 4.092 4.340 -0.007 0.000 0.208 23 L C 2.650 179.556 176.870 0.060 0.000 1.073 23 L CA 1.525 56.421 54.840 0.092 0.000 0.745 23 L CB -0.536 41.573 42.059 0.082 0.000 0.894 23 L HN 0.233 nan 8.230 nan 0.000 0.432 24 K N -0.296 120.132 120.400 0.046 0.000 2.057 24 K HA -0.098 4.218 4.320 -0.007 0.000 0.207 24 K C 2.139 178.759 176.600 0.033 0.000 1.049 24 K CA 1.506 57.814 56.287 0.034 0.000 0.931 24 K CB -0.202 32.316 32.500 0.029 0.000 0.714 24 K HN 0.127 nan 8.250 nan 0.000 0.440 25 S N 1.191 116.911 115.700 0.033 0.000 2.500 25 S HA -0.063 4.404 4.470 -0.007 0.000 0.239 25 S C 0.667 175.289 174.600 0.036 0.000 0.989 25 S CA 1.077 59.295 58.200 0.029 0.000 0.951 25 S CB -0.142 63.071 63.200 0.023 0.000 0.759 25 S HN 0.351 nan 8.310 nan 0.000 0.523 26 N N -0.086 118.642 118.700 0.048 0.000 2.291 26 N HA 0.231 4.967 4.740 -0.007 0.000 0.244 26 N C 1.089 176.640 175.510 0.068 0.000 1.216 26 N CA -0.238 52.848 53.050 0.059 0.000 0.879 26 N CB 0.448 38.975 38.487 0.067 0.000 1.167 26 N HN -0.024 nan 8.380 nan 0.000 0.515 27 R N 1.714 122.247 120.500 0.054 0.000 2.143 27 R HA -0.146 4.190 4.340 -0.007 0.000 0.239 27 R C 1.361 177.694 176.300 0.054 0.000 1.126 27 R CA 1.877 58.007 56.100 0.049 0.000 0.927 27 R CB -0.336 29.983 30.300 0.033 0.000 0.860 27 R HN 0.179 nan 8.270 nan 0.000 0.433 28 E N 0.135 120.364 120.200 0.047 0.000 2.152 28 E HA -0.123 4.223 4.350 -0.007 0.000 0.192 28 E C 2.050 178.688 176.600 0.063 0.000 0.983 28 E CA 0.978 57.403 56.400 0.041 0.000 0.818 28 E CB -0.476 29.242 29.700 0.030 0.000 0.758 28 E HN 0.352 nan 8.360 nan 0.000 0.467 29 L N 0.699 121.981 121.223 0.099 0.000 2.012 29 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 29 L C 2.239 179.226 176.870 0.194 0.000 1.073 29 L CA 1.425 56.373 54.840 0.180 0.000 0.748 29 L CB -0.324 41.816 42.059 0.135 0.000 0.891 29 L HN 0.050 nan 8.230 nan 0.000 0.431 30 L N -1.774 119.529 121.223 0.134 0.000 2.027 30 L HA -0.167 4.169 4.340 -0.007 0.000 0.206 30 L C 2.438 179.375 176.870 0.110 0.000 1.074 30 L CA 0.892 55.815 54.840 0.138 0.000 0.745 30 L CB -0.624 41.525 42.059 0.151 0.000 0.898 30 L HN 0.092 nan 8.230 nan 0.000 0.433 31 V N -0.018 119.941 119.914 0.074 0.000 2.407 31 V HA -0.270 3.846 4.120 -0.007 0.000 0.248 31 V C 2.627 178.720 176.094 -0.002 0.000 1.055 31 V CA 2.391 64.716 62.300 0.041 0.000 1.049 31 V CB -0.858 30.980 31.823 0.026 0.000 0.662 31 V HN 0.694 nan 8.190 nan 0.000 0.455 32 T N -3.705 110.819 114.554 -0.049 0.000 3.081 32 T HA -0.044 4.302 4.350 -0.007 0.000 0.255 32 T C 1.279 175.773 174.700 -0.343 0.000 1.113 32 T CA 1.055 63.033 62.100 -0.203 0.000 1.082 32 T CB -0.272 68.430 68.868 -0.277 0.000 0.939 32 T HN 0.641 nan 8.240 nan 0.000 0.506 33 H N -0.641 118.445 119.070 0.027 0.000 3.058 33 H HA 0.502 5.054 4.556 -0.007 0.000 0.266 33 H C -0.123 175.218 175.328 0.021 0.000 1.135 33 H CA -0.514 55.546 56.048 0.020 0.000 1.174 33 H CB 0.649 30.421 29.762 0.017 0.000 1.581 33 H HN 0.306 nan 8.280 nan 0.000 0.553 34 I N 1.561 122.198 120.570 0.112 0.000 2.304 34 I HA 0.184 4.350 4.170 -0.007 0.000 0.291 34 I C 0.644 176.796 176.117 0.058 0.000 1.018 34 I CA 0.025 61.375 61.300 0.083 0.000 1.260 34 I CB 1.403 39.461 38.000 0.095 0.000 1.390 34 I HN 0.216 nan 8.210 nan 0.000 0.475 35 R N 3.525 124.054 120.500 0.048 0.000 2.397 35 R HA 0.171 4.507 4.340 -0.007 0.000 0.241 35 R C 0.081 176.399 176.300 0.031 0.000 0.914 35 R CA 0.009 56.129 56.100 0.034 0.000 1.071 35 R CB 0.190 30.508 30.300 0.030 0.000 1.116 35 R HN 0.545 nan 8.270 nan 0.000 0.524 36 N N 0.231 118.953 118.700 0.036 0.000 2.519 36 N HA 0.009 4.745 4.740 -0.007 0.000 0.291 36 N C 0.069 175.608 175.510 0.048 0.000 1.107 36 N CA -0.043 53.028 53.050 0.035 0.000 0.904 36 N CB 1.938 40.440 38.487 0.025 0.000 1.500 36 N HN -0.059 nan 8.380 nan 0.000 0.510 37 T N 0.276 114.865 114.554 0.059 0.000 3.044 37 T HA -0.007 4.339 4.350 -0.007 0.000 0.250 37 T C 1.426 176.171 174.700 0.074 0.000 1.081 37 T CA 0.474 62.622 62.100 0.080 0.000 1.040 37 T CB 0.365 69.290 68.868 0.095 0.000 0.962 37 T HN 0.399 nan 8.240 nan 0.000 0.506 38 Q N 0.910 120.745 119.800 0.059 0.000 2.030 38 Q HA -0.081 4.255 4.340 -0.007 0.000 0.204 38 Q C 2.389 178.420 176.000 0.052 0.000 0.986 38 Q CA 2.020 57.856 55.803 0.056 0.000 0.843 38 Q CB -1.197 27.567 28.738 0.044 0.000 0.904 38 Q HN 0.591 nan 8.270 nan 0.000 0.420 39 C N -0.393 118.933 119.300 0.043 0.000 2.419 39 C HA -0.031 4.425 4.460 -0.007 0.000 0.281 39 C C 2.404 177.412 174.990 0.030 0.000 1.336 39 C CA 0.440 59.482 59.018 0.040 0.000 1.770 39 C CB -1.208 26.559 27.740 0.045 0.000 1.929 39 C HN 0.566 nan 8.230 nan 0.000 0.509 40 L N -0.464 120.775 121.223 0.027 0.000 2.023 40 L HA -0.085 4.251 4.340 -0.007 0.000 0.205 40 L C 2.615 179.488 176.870 0.006 0.000 1.073 40 L CA 1.261 56.115 54.840 0.025 0.000 0.745 40 L CB -0.854 41.259 42.059 0.090 0.000 0.900 40 L HN 0.136 nan 8.230 nan 0.000 0.435 41 V N -0.046 119.882 119.914 0.022 0.000 2.343 41 V HA -0.294 3.822 4.120 -0.007 0.000 0.247 41 V C 2.087 178.208 176.094 0.046 0.000 1.051 41 V CA 1.903 64.213 62.300 0.016 0.000 1.036 41 V CB -0.563 31.342 31.823 0.138 0.000 0.654 41 V HN 0.431 nan 8.190 nan 0.000 0.451 42 D N -0.241 120.197 120.400 0.062 0.000 2.144 42 D HA -0.138 4.498 4.640 -0.007 0.000 0.199 42 D C 2.114 178.459 176.300 0.074 0.000 0.984 42 D CA 0.962 55.004 54.000 0.070 0.000 0.834 42 D CB -0.388 40.450 40.800 0.062 0.000 0.955 42 D HN 0.375 nan 8.370 nan 0.000 0.465 43 N N 0.244 118.993 118.700 0.081 0.000 2.216 43 N HA -0.030 4.706 4.740 -0.007 0.000 0.183 43 N C 2.017 177.635 175.510 0.180 0.000 1.017 43 N CA 0.280 53.413 53.050 0.139 0.000 0.861 43 N CB 0.118 38.703 38.487 0.164 0.000 0.986 43 N HN 0.179 nan 8.380 nan 0.000 0.428 44 L N 0.990 122.281 121.223 0.114 0.000 2.046 44 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 44 L C 2.392 179.328 176.870 0.110 0.000 1.077 44 L CA 0.853 55.730 54.840 0.062 0.000 0.747 44 L CB -0.462 41.303 42.059 -0.491 0.000 0.896 44 L HN 0.150 nan 8.230 nan 0.000 0.432 45 L N -0.192 121.105 121.223 0.123 0.000 1.955 45 L HA -0.274 4.063 4.340 -0.007 0.000 0.213 45 L C 2.716 179.614 176.870 0.047 0.000 1.072 45 L CA 1.570 56.487 54.840 0.128 0.000 0.755 45 L CB -0.647 41.487 42.059 0.124 0.000 0.888 45 L HN 0.237 nan 8.230 nan 0.000 0.432 46 K N 0.414 120.838 120.400 0.039 0.000 2.173 46 K HA -0.221 4.095 4.320 -0.007 0.000 0.207 46 K C 1.163 177.729 176.600 -0.056 0.000 1.046 46 K CA 2.035 58.327 56.287 0.007 0.000 0.929 46 K CB -0.077 32.443 32.500 0.032 0.000 0.720 46 K HN 0.303 nan 8.250 nan 0.000 0.453 47 N N 0.905 119.540 118.700 -0.107 0.000 2.268 47 N HA 0.004 4.740 4.740 -0.007 0.000 0.204 47 N C -1.049 174.159 175.510 -0.503 0.000 1.124 47 N CA 0.298 53.158 53.050 -0.317 0.000 0.838 47 N CB 0.664 38.882 38.487 -0.448 0.000 0.994 47 N HN 0.127 nan 8.380 nan 0.000 0.489 48 D N -0.611 119.638 120.400 -0.253 0.000 2.751 48 D HA -0.245 4.391 4.640 -0.007 0.000 0.233 48 D C -0.149 176.019 176.300 -0.221 0.000 1.149 48 D CA 0.770 54.654 54.000 -0.194 0.000 0.682 48 D CB -1.133 39.550 40.800 -0.196 0.000 1.068 48 D HN 0.441 nan 8.370 nan 0.000 0.429 49 Y N -1.068 119.238 120.300 0.011 0.000 2.476 49 Y HA 0.203 4.751 4.550 -0.002 0.000 0.283 49 Y C 1.079 177.178 175.900 0.333 0.000 1.109 49 Y CA 0.320 58.476 58.100 0.093 0.000 1.246 49 Y CB 0.366 38.844 38.460 0.029 0.000 1.068 49 Y HN -0.029 nan 8.280 nan 0.000 0.552 50 F N 0.359 120.391 119.950 0.137 0.000 2.450 50 F HA 0.407 4.929 4.527 -0.008 0.000 0.332 50 F C 0.625 176.451 175.800 0.043 0.000 1.093 50 F CA -2.153 55.900 58.000 0.089 0.000 1.003 50 F CB 1.131 40.192 39.000 0.102 0.000 1.151 50 F HN -0.271 nan 8.300 nan 0.000 0.474 51 S N 1.622 117.375 115.700 0.088 0.000 2.672 51 S HA 0.620 5.086 4.470 -0.007 0.000 0.276 51 S C 1.058 175.684 174.600 0.043 0.000 1.207 51 S CA -0.245 57.978 58.200 0.039 0.000 1.002 51 S CB 1.456 64.647 63.200 -0.015 0.000 0.998 51 S HN 0.790 nan 8.310 nan 0.000 0.542 52 A N 0.755 123.596 122.820 0.036 0.000 1.927 52 A HA -0.213 4.103 4.320 -0.007 0.000 0.220 52 A C 2.112 179.702 177.584 0.011 0.000 1.185 52 A CA 2.153 54.210 52.037 0.033 0.000 0.639 52 A CB -1.412 17.601 19.000 0.021 0.000 0.820 52 A HN 1.039 nan 8.150 nan 0.000 0.451 53 E N -0.274 119.917 120.200 -0.016 0.000 2.058 53 E HA -0.266 4.080 4.350 -0.007 0.000 0.194 53 E C 1.444 177.998 176.600 -0.077 0.000 0.997 53 E CA 1.480 57.856 56.400 -0.040 0.000 0.801 53 E CB -0.211 29.460 29.700 -0.047 0.000 0.746 53 E HN 0.580 nan 8.360 nan 0.000 0.450 54 D N 0.366 120.678 120.400 -0.147 0.000 2.106 54 D HA -0.221 4.416 4.640 -0.007 0.000 0.191 54 D C 1.880 178.092 176.300 -0.147 0.000 0.997 54 D CA 1.678 55.486 54.000 -0.320 0.000 0.834 54 D CB -0.470 39.887 40.800 -0.739 0.000 0.956 54 D HN 0.359 nan 8.370 nan 0.000 0.448 55 A N 0.934 123.773 122.820 0.033 0.000 1.972 55 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 55 A C 2.064 179.692 177.584 0.075 0.000 1.169 55 A CA 1.483 53.607 52.037 0.144 0.000 0.635 55 A CB -0.457 18.646 19.000 0.171 0.000 0.810 55 A HN 0.260 nan 8.150 nan 0.000 0.446 56 E N -0.371 119.848 120.200 0.031 0.000 2.107 56 E HA -0.100 4.246 4.350 -0.007 0.000 0.191 56 E C 1.820 178.426 176.600 0.009 0.000 0.982 56 E CA 1.029 57.441 56.400 0.019 0.000 0.809 56 E CB -0.268 29.437 29.700 0.007 0.000 0.756 56 E HN 0.691 nan 8.360 nan 0.000 0.459 57 I N 0.832 121.393 120.570 -0.014 0.000 2.226 57 I HA -0.258 3.908 4.170 -0.007 0.000 0.245 57 I C 2.308 178.427 176.117 0.004 0.000 1.100 57 I CA 0.880 62.167 61.300 -0.021 0.000 1.374 57 I CB -0.132 37.832 38.000 -0.060 0.000 1.057 57 I HN -0.019 nan 8.210 nan 0.000 0.413 58 V N -0.341 119.590 119.914 0.028 0.000 2.427 58 V HA -0.320 3.796 4.120 -0.007 0.000 0.248 58 V C 2.537 178.669 176.094 0.064 0.000 1.051 58 V CA 1.692 64.035 62.300 0.071 0.000 1.048 58 V CB -0.607 31.309 31.823 0.155 0.000 0.666 58 V HN 0.632 nan 8.190 nan 0.000 0.456 59 C N 0.657 119.993 119.300 0.059 0.000 2.413 59 C HA -0.129 4.327 4.460 -0.007 0.000 0.277 59 C C 2.991 178.002 174.990 0.034 0.000 1.265 59 C CA 0.935 59.983 59.018 0.049 0.000 1.752 59 C CB -1.199 26.568 27.740 0.045 0.000 1.998 59 C HN 0.588 nan 8.230 nan 0.000 0.489 60 A N -1.111 121.724 122.820 0.025 0.000 2.172 60 A HA 0.027 4.343 4.320 -0.007 0.000 0.216 60 A C 1.021 178.616 177.584 0.018 0.000 1.154 60 A CA 0.938 52.985 52.037 0.017 0.000 0.701 60 A CB -0.730 18.276 19.000 0.010 0.000 0.789 60 A HN 0.690 nan 8.150 nan 0.000 0.465 61 C N 0.751 120.065 119.300 0.024 0.000 2.482 61 C HA 0.344 4.800 4.460 -0.007 0.000 0.378 61 C C -0.705 174.299 174.990 0.024 0.000 1.284 61 C CA -0.908 58.124 59.018 0.023 0.000 1.826 61 C CB 0.601 28.359 27.740 0.029 0.000 2.473 61 C HN 0.437 nan 8.230 nan 0.000 0.562 62 P HA -0.066 nan 4.420 nan 0.000 0.211 62 P C 0.806 178.117 177.300 0.017 0.000 1.179 62 P CA 1.422 64.531 63.100 0.016 0.000 0.910 62 P CB -0.221 31.486 31.700 0.011 0.000 0.785 63 T N -3.251 111.313 114.554 0.017 0.000 2.847 63 T HA 0.189 4.535 4.350 -0.007 0.000 0.279 63 T C 1.203 175.917 174.700 0.023 0.000 0.984 63 T CA -0.704 61.405 62.100 0.016 0.000 0.988 63 T CB 0.710 69.585 68.868 0.011 0.000 1.040 63 T HN -0.122 nan 8.240 nan 0.000 0.528 64 Q N 0.535 120.348 119.800 0.022 0.000 2.030 64 Q HA -0.009 4.327 4.340 -0.007 0.000 0.204 64 Q C -0.427 175.593 176.000 0.033 0.000 0.986 64 Q CA 1.814 57.635 55.803 0.030 0.000 0.843 64 Q CB -1.951 26.802 28.738 0.025 0.000 0.904 64 Q HN 0.596 nan 8.270 nan 0.000 0.420 65 P HA -0.115 nan 4.420 nan 0.000 0.215 65 P C 0.696 178.011 177.300 0.025 0.000 1.153 65 P CA 1.343 64.454 63.100 0.019 0.000 0.853 65 P CB -0.031 31.672 31.700 0.005 0.000 0.788 66 D N -0.525 119.889 120.400 0.022 0.000 2.117 66 D HA -0.137 4.499 4.640 -0.007 0.000 0.197 66 D C 1.799 178.119 176.300 0.034 0.000 0.987 66 D CA 1.240 55.254 54.000 0.023 0.000 0.829 66 D CB -0.383 40.428 40.800 0.019 0.000 0.961 66 D HN 0.200 nan 8.370 nan 0.000 0.460 67 K N 0.098 120.524 120.400 0.044 0.000 2.057 67 K HA -0.048 4.268 4.320 -0.007 0.000 0.206 67 K C 2.160 178.806 176.600 0.077 0.000 1.050 67 K CA 0.489 56.814 56.287 0.063 0.000 0.935 67 K CB -0.067 32.476 32.500 0.072 0.000 0.715 67 K HN -0.026 nan 8.250 nan 0.000 0.439 68 V N 1.498 121.455 119.914 0.072 0.000 2.295 68 V HA -0.264 3.852 4.120 -0.007 0.000 0.246 68 V C 2.248 178.376 176.094 0.056 0.000 1.049 68 V CA 1.701 64.051 62.300 0.083 0.000 1.024 68 V CB -0.475 31.398 31.823 0.084 0.000 0.648 68 V HN 0.278 nan 8.190 nan 0.000 0.447 69 R N -0.026 120.498 120.500 0.040 0.000 2.073 69 R HA -0.211 4.125 4.340 -0.007 0.000 0.234 69 R C 2.437 178.747 176.300 0.017 0.000 1.134 69 R CA 1.712 57.826 56.100 0.024 0.000 0.952 69 R CB -0.364 29.947 30.300 0.019 0.000 0.850 69 R HN 0.308 nan 8.270 nan 0.000 0.433 70 K N 1.307 121.724 120.400 0.028 0.000 2.026 70 K HA -0.090 4.226 4.320 -0.007 0.000 0.208 70 K C 1.816 178.445 176.600 0.049 0.000 1.048 70 K CA 1.427 57.730 56.287 0.027 0.000 0.929 70 K CB -0.377 32.142 32.500 0.031 0.000 0.713 70 K HN 0.096 nan 8.250 nan 0.000 0.439 71 I N 0.367 120.994 120.570 0.094 0.000 2.163 71 I HA -0.297 3.869 4.170 -0.007 0.000 0.243 71 I C 2.092 178.194 176.117 -0.026 0.000 1.085 71 I CA 1.168 62.563 61.300 0.159 0.000 1.347 71 I CB -0.213 37.870 38.000 0.139 0.000 1.044 71 I HN 0.112 nan 8.210 nan 0.000 0.408 72 L N 0.000 121.162 121.223 -0.102 0.000 2.046 72 L HA -0.229 4.107 4.340 -0.007 0.000 0.208 72 L C 2.166 178.979 176.870 -0.095 0.000 1.077 72 L CA 1.163 55.895 54.840 -0.180 0.000 0.747 72 L CB -0.731 41.274 42.059 -0.091 0.000 0.896 72 L HN 0.242 nan 8.230 nan 0.000 0.432 73 D N 0.270 120.645 120.400 -0.041 0.000 2.104 73 D HA -0.174 4.462 4.640 -0.007 0.000 0.194 73 D C 2.380 178.661 176.300 -0.031 0.000 0.994 73 D CA 1.315 55.298 54.000 -0.028 0.000 0.830 73 D CB -0.214 40.575 40.800 -0.019 0.000 0.959 73 D HN 0.233 nan 8.370 nan 0.000 0.452 74 L N 0.131 121.339 121.223 -0.025 0.000 2.027 74 L HA -0.141 4.195 4.340 -0.007 0.000 0.206 74 L C 2.610 179.497 176.870 0.028 0.000 1.074 74 L CA 0.572 55.388 54.840 -0.040 0.000 0.745 74 L CB -0.474 41.488 42.059 -0.162 0.000 0.898 74 L HN -0.061 nan 8.230 nan 0.000 0.433 75 V N -0.210 119.743 119.914 0.066 0.000 2.252 75 V HA -0.374 3.742 4.120 -0.007 0.000 0.249 75 V C 2.524 178.601 176.094 -0.029 0.000 1.056 75 V CA 2.008 64.311 62.300 0.006 0.000 1.022 75 V CB -0.638 31.001 31.823 -0.306 0.000 0.641 75 V HN 0.507 nan 8.190 nan 0.000 0.445 76 Q N 0.287 120.057 119.800 -0.051 0.000 2.061 76 Q HA -0.213 4.123 4.340 -0.007 0.000 0.204 76 Q C 2.453 178.449 176.000 -0.007 0.000 0.984 76 Q CA 2.187 57.979 55.803 -0.019 0.000 0.846 76 Q CB -0.403 28.326 28.738 -0.015 0.000 0.902 76 Q HN 0.818 nan 8.270 nan 0.000 0.421 77 S N 0.604 116.297 115.700 -0.011 0.000 2.419 77 S HA -0.134 4.332 4.470 -0.007 0.000 0.233 77 S C 1.603 176.197 174.600 -0.010 0.000 1.016 77 S CA 1.019 59.213 58.200 -0.010 0.000 0.974 77 S CB -0.095 63.093 63.200 -0.019 0.000 0.786 77 S HN 0.240 nan 8.310 nan 0.000 0.492 78 K N 1.179 121.577 120.400 -0.003 0.000 2.366 78 K HA 0.336 4.653 4.320 -0.007 0.000 0.198 78 K C 1.228 177.815 176.600 -0.022 0.000 1.044 78 K CA 0.365 56.656 56.287 0.006 0.000 0.973 78 K CB -0.203 32.327 32.500 0.051 0.000 0.767 78 K HN 0.589 nan 8.250 nan 0.000 0.475 79 G N 1.357 110.133 108.800 -0.040 0.000 2.466 79 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.316 79 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.316 79 G C 0.250 175.093 174.900 -0.095 0.000 1.270 79 G CA 0.013 45.057 45.100 -0.093 0.000 0.982 79 G HN 0.146 nan 8.290 nan 0.000 0.506 80 E N -0.132 119.963 120.200 -0.175 0.000 2.047 80 E HA -0.079 4.267 4.350 -0.007 0.000 0.191 80 E C 2.165 178.740 176.600 -0.042 0.000 0.987 80 E CA 2.278 58.632 56.400 -0.078 0.000 0.799 80 E CB -0.277 29.346 29.700 -0.128 0.000 0.752 80 E HN 0.637 nan 8.360 nan 0.000 0.449 81 E N -0.374 119.780 120.200 -0.076 0.000 2.077 81 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 81 E C 1.961 178.455 176.600 -0.177 0.000 0.989 81 E CA 1.587 57.936 56.400 -0.086 0.000 0.800 81 E CB 0.065 29.737 29.700 -0.047 0.000 0.746 81 E HN 0.242 nan 8.360 nan 0.000 0.452 82 V N 0.507 120.286 119.914 -0.224 0.000 2.453 82 V HA -0.181 3.935 4.120 -0.007 0.000 0.247 82 V C 2.371 178.424 176.094 -0.067 0.000 1.048 82 V CA 1.708 63.804 62.300 -0.341 0.000 1.049 82 V CB -0.275 31.415 31.823 -0.222 0.000 0.672 82 V HN 0.219 nan 8.190 nan 0.000 0.457 83 S N -0.622 115.073 115.700 -0.008 0.000 2.383 83 S HA -0.190 4.276 4.470 -0.007 0.000 0.227 83 S C 2.067 176.733 174.600 0.111 0.000 1.026 83 S CA 1.316 59.570 58.200 0.089 0.000 0.981 83 S CB -0.259 63.002 63.200 0.101 0.000 0.818 83 S HN 0.628 nan 8.310 nan 0.000 0.472 84 E N 0.763 120.942 120.200 -0.036 0.000 2.072 84 E HA -0.132 4.214 4.350 -0.007 0.000 0.191 84 E C 1.813 178.355 176.600 -0.096 0.000 0.985 84 E CA 0.913 57.132 56.400 -0.301 0.000 0.801 84 E CB -0.266 29.097 29.700 -0.562 0.000 0.750 84 E HN 0.529 nan 8.360 nan 0.000 0.452 85 F N 0.492 120.357 119.950 -0.142 0.000 2.171 85 F HA -0.184 4.341 4.527 -0.003 0.000 0.300 85 F C 2.134 177.982 175.800 0.078 0.000 1.090 85 F CA 1.386 59.358 58.000 -0.047 0.000 1.293 85 F CB -0.534 38.363 39.000 -0.172 0.000 1.013 85 F HN 0.050 nan 8.300 nan 0.000 0.486 86 F N 0.682 120.573 119.950 -0.098 0.000 2.134 86 F HA -0.186 4.337 4.527 -0.008 0.000 0.299 86 F C 1.900 177.597 175.800 -0.171 0.000 1.097 86 F CA 1.764 59.678 58.000 -0.143 0.000 1.264 86 F CB -0.533 38.451 39.000 -0.028 0.000 1.001 86 F HN -0.037 nan 8.300 nan 0.000 0.479 87 L N -1.085 120.114 121.223 -0.039 0.000 2.046 87 L HA -0.245 4.091 4.340 -0.007 0.000 0.208 87 L C 2.367 179.123 176.870 -0.190 0.000 1.077 87 L CA 1.573 56.354 54.840 -0.099 0.000 0.747 87 L CB -1.011 41.098 42.059 0.083 0.000 0.896 87 L HN 0.258 nan 8.230 nan 0.000 0.432 88 Y N 0.481 120.595 120.300 -0.311 0.000 2.128 88 Y HA -0.308 4.238 4.550 -0.006 0.000 0.284 88 Y C 2.357 177.998 175.900 -0.432 0.000 1.154 88 Y CA 1.628 59.531 58.100 -0.329 0.000 1.149 88 Y CB -0.241 38.025 38.460 -0.324 0.000 0.976 88 Y HN 0.042 nan 8.280 nan 0.000 0.505 89 L N 0.288 121.090 121.223 -0.700 0.000 2.012 89 L HA -0.235 4.101 4.340 -0.007 0.000 0.210 89 L C 2.223 178.746 176.870 -0.579 0.000 1.073 89 L CA 1.841 56.245 54.840 -0.726 0.000 0.748 89 L CB -1.012 40.605 42.059 -0.736 0.000 0.891 89 L HN 0.392 nan 8.230 nan 0.000 0.431 90 L N -1.143 119.728 121.223 -0.586 0.000 2.042 90 L HA -0.271 4.065 4.340 -0.007 0.000 0.210 90 L C 2.659 179.332 176.870 -0.328 0.000 1.076 90 L CA 1.534 56.108 54.840 -0.443 0.000 0.749 90 L CB -0.608 41.194 42.059 -0.428 0.000 0.893 90 L HN 0.409 nan 8.230 nan 0.000 0.432 91 Q N -0.656 118.942 119.800 -0.338 0.000 2.061 91 Q HA -0.256 4.080 4.340 -0.007 0.000 0.204 91 Q C 2.364 178.166 176.000 -0.331 0.000 0.984 91 Q CA 1.493 57.123 55.803 -0.288 0.000 0.846 91 Q CB -0.099 28.474 28.738 -0.274 0.000 0.902 91 Q HN 0.488 nan 8.270 nan 0.000 0.421 92 Q N 0.310 119.822 119.800 -0.481 0.000 2.046 92 Q HA -0.092 4.245 4.340 -0.007 0.000 0.200 92 Q C 2.268 178.085 176.000 -0.304 0.000 0.975 92 Q CA 1.104 56.650 55.803 -0.428 0.000 0.836 92 Q CB -0.253 28.154 28.738 -0.550 0.000 0.896 92 Q HN 0.435 nan 8.270 nan 0.000 0.428 93 L N 0.202 121.257 121.223 -0.281 0.000 2.083 93 L HA -0.128 4.208 4.340 -0.007 0.000 0.209 93 L C 2.385 179.179 176.870 -0.127 0.000 1.083 93 L CA 1.030 55.762 54.840 -0.179 0.000 0.752 93 L CB -0.666 41.305 42.059 -0.147 0.000 0.899 93 L HN 0.102 nan 8.230 nan 0.000 0.433 94 A N -0.745 121.988 122.820 -0.143 0.000 2.070 94 A HA -0.201 4.115 4.320 -0.007 0.000 0.220 94 A C 1.712 179.240 177.584 -0.093 0.000 1.159 94 A CA 1.841 53.821 52.037 -0.095 0.000 0.656 94 A CB -0.314 18.623 19.000 -0.104 0.000 0.800 94 A HN 0.323 nan 8.150 nan 0.000 0.453 95 D N -1.465 118.849 120.400 -0.143 0.000 2.389 95 D HA 0.322 4.958 4.640 -0.007 0.000 0.206 95 D C 1.924 178.101 176.300 -0.205 0.000 1.055 95 D CA 0.784 54.697 54.000 -0.144 0.000 0.856 95 D CB 0.155 40.864 40.800 -0.152 0.000 0.957 95 D HN 0.328 nan 8.370 nan 0.000 0.509 96 A N -0.313 122.316 122.820 -0.318 0.000 2.015 96 A HA -0.128 4.188 4.320 -0.007 0.000 0.219 96 A C 0.794 177.889 177.584 -0.814 0.000 1.163 96 A CA 1.132 52.794 52.037 -0.626 0.000 0.646 96 A CB -0.366 18.113 19.000 -0.869 0.000 0.806 96 A HN 0.311 nan 8.150 nan 0.000 0.448 97 Y N -3.000 117.285 120.300 -0.026 0.000 2.717 97 Y HA 0.264 4.810 4.550 -0.007 0.000 0.250 97 Y C 1.590 177.492 175.900 0.003 0.000 1.149 97 Y CA -0.369 57.729 58.100 -0.004 0.000 1.211 97 Y CB -0.278 38.188 38.460 0.011 0.000 1.289 97 Y HN 0.013 nan 8.280 nan 0.000 0.552 98 V N 0.691 120.638 119.914 0.054 0.000 2.392 98 V HA -0.278 3.838 4.120 -0.007 0.000 0.249 98 V C 1.561 177.683 176.094 0.047 0.000 1.059 98 V CA 2.640 64.965 62.300 0.042 0.000 1.051 98 V CB -0.036 31.784 31.823 -0.004 0.000 0.658 98 V HN 0.342 nan 8.190 nan 0.000 0.455 99 D N -0.187 120.231 120.400 0.030 0.000 2.178 99 D HA -0.101 4.535 4.640 -0.007 0.000 0.201 99 D C 1.933 178.270 176.300 0.063 0.000 0.980 99 D CA 1.237 55.254 54.000 0.028 0.000 0.842 99 D CB -0.224 40.577 40.800 0.001 0.000 0.948 99 D HN 0.436 nan 8.370 nan 0.000 0.472 100 L N 0.414 121.698 121.223 0.103 0.000 2.552 100 L HA 0.006 4.342 4.340 -0.007 0.000 0.227 100 L C 2.358 179.353 176.870 0.208 0.000 1.146 100 L CA 0.122 55.058 54.840 0.160 0.000 0.858 100 L CB -0.014 42.165 42.059 0.200 0.000 0.969 100 L HN -0.083 nan 8.230 nan 0.000 0.451 101 R N 0.586 121.173 120.500 0.144 0.000 2.096 101 R HA -0.170 4.166 4.340 -0.007 0.000 0.240 101 R C -0.202 176.164 176.300 0.109 0.000 1.139 101 R CA 1.685 57.853 56.100 0.115 0.000 0.952 101 R CB -1.801 28.544 30.300 0.074 0.000 0.854 101 R HN 0.332 nan 8.270 nan 0.000 0.436 102 P HA -0.184 nan 4.420 nan 0.000 0.215 102 P C 1.115 178.500 177.300 0.141 0.000 1.157 102 P CA 1.082 64.244 63.100 0.104 0.000 0.874 102 P CB -0.325 31.439 31.700 0.105 0.000 0.790 103 W N 0.204 121.508 121.300 0.006 0.000 2.379 103 W HA -0.093 4.563 4.660 -0.007 0.000 0.307 103 W C 2.007 178.526 176.519 0.001 0.000 1.200 103 W CA 1.226 58.573 57.345 0.004 0.000 1.297 103 W CB -0.919 28.545 29.460 0.006 0.000 1.140 103 W HN -0.244 nan 8.180 nan 0.000 0.507 104 L N 0.314 121.627 121.223 0.151 0.000 2.012 104 L HA -0.294 4.042 4.340 -0.007 0.000 0.210 104 L C 2.538 179.322 176.870 -0.142 0.000 1.073 104 L CA 1.537 56.338 54.840 -0.064 0.000 0.748 104 L CB -1.245 40.865 42.059 0.086 0.000 0.891 104 L HN 0.057 nan 8.230 nan 0.000 0.431 105 L N -0.720 120.466 121.223 -0.062 0.000 2.079 105 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 105 L C 1.453 178.255 176.870 -0.113 0.000 1.081 105 L CA 0.882 55.682 54.840 -0.067 0.000 0.752 105 L CB -0.478 41.567 42.059 -0.024 0.000 0.896 105 L HN 0.326 nan 8.230 nan 0.000 0.433 106 E N 0.000 120.106 120.200 -0.157 0.000 2.725 106 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 106 E CA 0.000 56.292 56.400 -0.180 0.000 0.976 106 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440