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 3phf_1_Z DATA FIRST_RESID 24 DATA SEQUENCE WAYPccHVTQ LRAQHLLALE NISDIYLVSN QTcDGFSLAS LNSPKNGSNQ DATA SEQUENCE LVISRcANGL NVVSFFISIL KRSSSALTGH LRELLTTLET LYGSFSVEDL DATA SEQUENCE FGANLNRY 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.414 176.519 -0.175 0.000 1.175 24 W CA 0.000 57.281 57.345 -0.107 0.000 1.226 24 W CB 0.000 29.421 29.460 -0.065 0.000 1.126 25 A N -0.357 122.378 122.820 -0.142 0.000 3.169 25 A HA 0.741 5.061 4.320 0.000 0.000 0.146 25 A C -1.912 175.239 177.584 -0.722 0.000 1.265 25 A CA -0.053 51.741 52.037 -0.404 0.000 2.339 25 A CB 0.744 19.691 19.000 -0.088 0.000 2.810 25 A HN -0.050 nan 8.150 nan 0.000 1.169 26 Y N 0.527 120.785 120.300 -0.070 0.000 2.602 26 Y HA 0.588 5.138 4.550 0.000 0.000 0.342 26 Y C -2.095 173.754 175.900 -0.086 0.000 1.029 26 Y CA -2.281 55.758 58.100 -0.101 0.000 1.080 26 Y CB 0.551 38.921 38.460 -0.150 0.000 1.284 26 Y HN 0.417 nan 8.280 nan 0.000 0.485 27 P HA 0.017 nan 4.420 nan 0.000 0.257 27 P C -0.475 176.781 177.300 -0.074 0.000 1.189 27 P CA 0.107 63.202 63.100 -0.009 0.000 0.780 27 P CB -0.066 31.640 31.700 0.010 0.000 0.772 28 c N 3.831 122.311 118.600 -0.199 0.000 2.741 28 c HA 0.208 4.778 4.570 0.000 0.000 0.403 28 c C 1.832 175.593 174.090 -0.548 0.000 1.282 28 c CA -0.538 55.547 56.329 -0.407 0.000 2.053 28 c CB -0.672 41.442 42.510 -0.660 0.000 2.731 28 c HN 0.891 nan 8.230 nan 0.000 0.680 29 c N 0.974 119.325 118.600 -0.414 0.000 3.157 29 c HA 0.823 5.393 4.570 0.000 0.000 0.368 29 c C -0.529 173.610 174.090 0.082 0.000 1.623 29 c CA -0.622 55.623 56.329 -0.141 0.000 1.530 29 c CB 0.985 43.477 42.510 -0.030 0.000 2.152 29 c HN 0.942 nan 8.230 nan 0.000 0.456 30 H N 0.147 119.272 119.070 0.092 0.000 2.800 30 H HA 0.664 5.220 4.556 0.000 0.000 0.322 30 H C -0.869 174.477 175.328 0.031 0.000 0.979 30 H CA -0.304 55.810 56.048 0.110 0.000 1.277 30 H CB 1.065 30.905 29.762 0.131 0.000 1.484 30 H HN 0.731 nan 8.280 nan 0.000 0.512 31 V N 4.988 124.672 119.914 -0.383 0.000 2.498 31 V HA 0.399 4.519 4.120 0.000 0.000 0.279 31 V C 0.161 176.043 176.094 -0.353 0.000 1.048 31 V CA -0.411 61.721 62.300 -0.279 0.000 0.967 31 V CB 1.088 32.801 31.823 -0.183 0.000 0.988 31 V HN 0.938 nan 8.190 nan 0.000 0.473 32 T N 2.899 117.353 114.554 -0.167 0.000 2.893 32 T HA 0.526 4.877 4.350 0.000 0.000 0.293 32 T C -0.573 174.089 174.700 -0.063 0.000 1.027 32 T CA -0.665 61.376 62.100 -0.098 0.000 0.988 32 T CB 1.926 70.789 68.868 -0.008 0.000 1.043 32 T HN 0.675 nan 8.240 nan 0.000 0.461 33 Q N 1.004 120.771 119.800 -0.054 0.000 2.368 33 Q HA 0.465 4.805 4.340 0.000 0.000 0.237 33 Q C -0.996 174.979 176.000 -0.042 0.000 0.987 33 Q CA -0.752 55.023 55.803 -0.047 0.000 0.896 33 Q CB 0.409 29.122 28.738 -0.043 0.000 1.241 33 Q HN 0.492 nan 8.270 nan 0.000 0.485 34 L N 2.942 124.136 121.223 -0.049 0.000 2.315 34 L HA 0.247 4.587 4.340 0.000 0.000 0.283 34 L C 0.093 176.926 176.870 -0.062 0.000 1.089 34 L CA 0.119 54.920 54.840 -0.064 0.000 0.833 34 L CB 0.319 42.326 42.059 -0.088 0.000 1.170 34 L HN 0.423 nan 8.230 nan 0.000 0.442 35 R N 4.745 125.212 120.500 -0.056 0.000 3.152 35 R HA 0.424 4.764 4.340 0.000 0.000 0.209 35 R C 0.291 176.556 176.300 -0.058 0.000 1.649 35 R CA 0.537 56.608 56.100 -0.047 0.000 1.185 35 R CB -1.082 29.197 30.300 -0.036 0.000 1.258 35 R HN 0.767 nan 8.270 nan 0.000 0.656 36 A N 2.377 125.162 122.820 -0.058 0.000 2.108 36 A HA -0.242 4.078 4.320 0.000 0.000 0.270 36 A C 0.290 177.820 177.584 -0.091 0.000 1.390 36 A CA 1.302 53.304 52.037 -0.059 0.000 0.729 36 A CB -1.587 17.389 19.000 -0.040 0.000 1.185 36 A HN 0.865 nan 8.150 nan 0.000 0.318 37 Q N 0.168 119.885 119.800 -0.138 0.000 2.282 37 Q HA 0.575 4.915 4.340 0.000 0.000 0.193 37 Q C 0.635 176.511 176.000 -0.207 0.000 0.742 37 Q CA 0.597 56.236 55.803 -0.272 0.000 0.560 37 Q CB 0.724 29.180 28.738 -0.470 0.000 2.766 37 Q HN 1.357 nan 8.270 nan 0.000 0.318 38 H N -1.241 117.817 119.070 -0.021 0.000 3.870 38 H HA 0.647 5.203 4.556 0.000 0.000 0.354 38 H C -1.023 174.287 175.328 -0.031 0.000 1.614 38 H CA -0.588 55.446 56.048 -0.024 0.000 1.119 38 H CB 0.293 30.041 29.762 -0.022 0.000 1.548 38 H HN 0.351 nan 8.280 nan 0.000 0.751 39 L N -1.203 120.184 121.223 0.273 0.000 2.600 39 L HA 0.522 4.862 4.340 0.000 0.000 0.257 39 L C -1.316 175.590 176.870 0.059 0.000 1.048 39 L CA -1.077 53.839 54.840 0.126 0.000 0.869 39 L CB 1.269 43.342 42.059 0.024 0.000 1.482 39 L HN 0.752 nan 8.230 nan 0.000 0.408 40 L N 2.308 123.538 121.223 0.010 0.000 2.328 40 L HA 0.597 4.937 4.340 0.000 0.000 0.280 40 L C 0.949 177.780 176.870 -0.065 0.000 1.111 40 L CA -0.303 54.519 54.840 -0.030 0.000 0.909 40 L CB 0.896 42.940 42.059 -0.025 0.000 1.277 40 L HN 0.976 nan 8.230 nan 0.000 0.433 41 A N 3.500 126.279 122.820 -0.068 0.000 2.475 41 A HA 0.113 4.434 4.320 0.000 0.000 0.239 41 A C 1.174 178.713 177.584 -0.076 0.000 1.087 41 A CA -0.083 51.908 52.037 -0.076 0.000 0.779 41 A CB 0.411 19.374 19.000 -0.062 0.000 1.036 41 A HN 0.827 nan 8.150 nan 0.000 0.506 42 L N 0.036 121.211 121.223 -0.081 0.000 2.201 42 L HA -0.179 4.161 4.340 0.000 0.000 0.212 42 L C 2.601 179.457 176.870 -0.023 0.000 1.105 42 L CA 1.783 56.589 54.840 -0.057 0.000 0.775 42 L CB -0.520 41.514 42.059 -0.040 0.000 0.913 42 L HN 1.008 nan 8.230 nan 0.000 0.440 43 E N -0.230 119.955 120.200 -0.026 0.000 2.153 43 E HA -0.222 4.128 4.350 0.000 0.000 0.194 43 E C 1.511 178.098 176.600 -0.022 0.000 0.988 43 E CA 1.300 57.689 56.400 -0.018 0.000 0.811 43 E CB -0.306 29.381 29.700 -0.022 0.000 0.746 43 E HN 0.551 nan 8.360 nan 0.000 0.466 44 N N 1.030 119.711 118.700 -0.033 0.000 2.173 44 N HA 0.027 4.767 4.740 0.000 0.000 0.184 44 N C 0.943 176.439 175.510 -0.024 0.000 1.025 44 N CA 0.658 53.689 53.050 -0.033 0.000 0.852 44 N CB 0.090 38.550 38.487 -0.045 0.000 0.998 44 N HN 0.196 nan 8.380 nan 0.000 0.427 45 I N 0.857 121.412 120.570 -0.024 0.000 2.575 45 I HA 0.005 4.175 4.170 0.000 0.000 0.285 45 I C 0.601 176.712 176.117 -0.010 0.000 1.085 45 I CA 0.274 61.563 61.300 -0.019 0.000 1.403 45 I CB 1.161 39.149 38.000 -0.020 0.000 1.409 45 I HN -0.083 nan 8.210 nan 0.000 0.557 46 S N 2.496 118.183 115.700 -0.020 0.000 2.893 46 S HA 0.233 4.703 4.470 0.000 0.000 0.258 46 S C -0.446 174.118 174.600 -0.060 0.000 1.034 46 S CA -0.366 57.821 58.200 -0.022 0.000 1.167 46 S CB 0.272 63.461 63.200 -0.018 0.000 1.137 46 S HN 0.634 nan 8.310 nan 0.000 0.650 47 D N 0.921 121.258 120.400 -0.104 0.000 2.927 47 D HA 0.438 5.078 4.640 0.000 0.000 0.219 47 D C -1.362 174.751 176.300 -0.311 0.000 1.248 47 D CA -0.197 53.654 54.000 -0.248 0.000 0.861 47 D CB 2.124 42.753 40.800 -0.285 0.000 1.677 47 D HN 0.078 nan 8.370 nan 0.000 0.511 48 I N 2.384 122.698 120.570 -0.426 0.000 2.529 48 I HA 0.210 4.380 4.170 0.000 0.000 0.284 48 I C -1.256 174.637 176.117 -0.374 0.000 1.088 48 I CA -0.694 60.424 61.300 -0.302 0.000 1.062 48 I CB 1.375 39.318 38.000 -0.095 0.000 1.218 48 I HN 0.171 nan 8.210 nan 0.000 0.442 49 Y N 6.269 126.554 120.300 -0.026 0.000 2.326 49 Y HA 0.590 5.140 4.550 0.000 0.000 0.337 49 Y C 0.053 175.995 175.900 0.070 0.000 1.023 49 Y CA -0.501 57.614 58.100 0.024 0.000 1.143 49 Y CB 1.094 39.535 38.460 -0.032 0.000 1.183 49 Y HN 0.303 nan 8.280 nan 0.000 0.485 50 L N 3.923 125.290 121.223 0.240 0.000 2.322 50 L HA 0.786 5.126 4.340 0.000 0.000 0.269 50 L C -0.188 176.830 176.870 0.246 0.000 1.012 50 L CA -1.434 53.529 54.840 0.205 0.000 0.815 50 L CB 1.723 43.876 42.059 0.157 0.000 1.295 50 L HN 0.437 nan 8.230 nan 0.000 0.438 51 V N -1.853 118.220 119.914 0.265 0.000 3.193 51 V HA 0.757 4.877 4.120 0.000 0.000 0.320 51 V C 0.112 176.419 176.094 0.356 0.000 1.112 51 V CA -0.652 61.824 62.300 0.293 0.000 1.026 51 V CB 1.572 33.568 31.823 0.289 0.000 1.128 51 V HN 0.871 nan 8.190 nan 0.000 0.452 52 S N 0.490 116.347 115.700 0.261 0.000 2.722 52 S HA 0.317 4.787 4.470 0.000 0.000 0.292 52 S C 0.602 175.178 174.600 -0.040 0.000 1.135 52 S CA -0.178 58.080 58.200 0.096 0.000 1.003 52 S CB 1.060 64.283 63.200 0.038 0.000 1.067 52 S HN 1.113 nan 8.310 nan 0.000 0.546 53 N N 0.355 118.797 118.700 -0.430 0.000 2.523 53 N HA -0.099 4.641 4.740 0.000 0.000 0.208 53 N C 0.544 175.947 175.510 -0.179 0.000 1.313 53 N CA 0.427 53.116 53.050 -0.601 0.000 0.853 53 N CB -0.563 37.510 38.487 -0.690 0.000 1.090 53 N HN 0.938 nan 8.380 nan 0.000 0.463 54 Q N -3.513 116.272 119.800 -0.025 0.000 1.687 54 Q HA -0.032 4.308 4.340 0.000 0.000 0.173 54 Q C 1.032 177.121 176.000 0.149 0.000 0.704 54 Q CA 0.170 55.997 55.803 0.041 0.000 0.762 54 Q CB -0.619 28.127 28.738 0.014 0.000 1.202 54 Q HN 0.040 nan 8.270 nan 0.000 0.384 55 T N 0.549 115.222 114.554 0.198 0.000 2.502 55 T HA -0.174 4.176 4.350 0.000 0.000 0.258 55 T C 1.701 176.503 174.700 0.171 0.000 1.146 55 T CA 2.258 64.525 62.100 0.279 0.000 1.208 55 T CB -0.556 68.469 68.868 0.262 0.000 0.864 55 T HN 0.527 nan 8.240 nan 0.000 0.402 56 c N 0.757 119.449 118.600 0.154 0.000 7.308 56 c HA 0.279 4.849 4.570 0.000 0.000 0.282 56 c C 1.318 175.457 174.090 0.082 0.000 1.251 56 c CA 0.770 57.182 56.329 0.139 0.000 1.960 56 c CB -0.773 41.847 42.510 0.183 0.000 1.904 56 c HN 0.858 nan 8.230 nan 0.000 0.355 57 D N -1.704 118.679 120.400 -0.029 0.000 3.285 57 D HA 0.333 4.973 4.640 0.000 0.000 0.273 57 D C 0.564 176.563 176.300 -0.500 0.000 1.295 57 D CA 0.824 54.665 54.000 -0.265 0.000 0.762 57 D CB -0.289 40.295 40.800 -0.361 0.000 1.379 57 D HN 0.726 nan 8.370 nan 0.000 0.612 58 G N 0.724 109.451 108.800 -0.122 0.000 2.302 58 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 58 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 58 G C 0.232 175.304 174.900 0.287 0.000 0.995 58 G CA 0.351 45.479 45.100 0.047 0.000 0.622 58 G HN 0.362 nan 8.290 nan 0.000 0.538 59 F N 2.176 122.266 119.950 0.233 0.000 2.502 59 F HA 0.555 5.082 4.527 0.000 0.000 0.371 59 F C 1.179 176.955 175.800 -0.041 0.000 1.083 59 F CA -0.778 57.283 58.000 0.103 0.000 1.174 59 F CB 1.223 40.301 39.000 0.131 0.000 1.096 59 F HN 0.046 nan 8.300 nan 0.000 0.545 60 S N 6.064 121.587 115.700 -0.294 0.000 2.700 60 S HA 0.440 4.910 4.470 0.000 0.000 0.321 60 S C -0.311 174.135 174.600 -0.256 0.000 1.161 60 S CA -0.475 57.186 58.200 -0.899 0.000 1.078 60 S CB -0.857 61.475 63.200 -1.446 0.000 1.302 60 S HN 0.500 nan 8.310 nan 0.000 0.540 61 L N 3.676 124.871 121.223 -0.047 0.000 2.334 61 L HA 0.898 5.238 4.340 0.000 0.000 0.270 61 L C 0.138 177.039 176.870 0.053 0.000 1.018 61 L CA -0.833 54.017 54.840 0.016 0.000 0.811 61 L CB 1.835 43.928 42.059 0.056 0.000 1.271 61 L HN 0.631 nan 8.230 nan 0.000 0.443 62 A N 0.790 123.639 122.820 0.048 0.000 2.539 62 A HA 0.812 5.132 4.320 0.000 0.000 0.296 62 A C -1.125 176.500 177.584 0.068 0.000 1.073 62 A CA -0.480 51.604 52.037 0.079 0.000 0.700 62 A CB 1.899 20.945 19.000 0.077 0.000 1.296 62 A HN 0.532 nan 8.150 nan 0.000 0.405 63 S N 1.005 116.763 115.700 0.097 0.000 2.498 63 S HA 0.538 5.008 4.470 0.000 0.000 0.317 63 S C -0.722 173.910 174.600 0.053 0.000 1.090 63 S CA -0.380 57.869 58.200 0.082 0.000 1.089 63 S CB 0.732 64.002 63.200 0.116 0.000 0.997 63 S HN 0.518 nan 8.310 nan 0.000 0.470 64 L N 3.890 125.127 121.223 0.023 0.000 2.270 64 L HA 0.405 4.745 4.340 0.000 0.000 0.286 64 L C -0.454 176.415 176.870 -0.003 0.000 1.059 64 L CA -0.579 54.260 54.840 -0.001 0.000 0.839 64 L CB 0.163 42.218 42.059 -0.006 0.000 1.221 64 L HN 0.483 nan 8.230 nan 0.000 0.431 65 N N 1.828 120.515 118.700 -0.021 0.000 2.421 65 N HA 0.460 5.200 4.740 0.000 0.000 0.285 65 N C -0.797 174.702 175.510 -0.019 0.000 1.027 65 N CA -0.307 52.741 53.050 -0.003 0.000 0.918 65 N CB 1.842 40.352 38.487 0.037 0.000 1.152 65 N HN 0.494 nan 8.380 nan 0.000 0.485 66 S N 1.044 116.740 115.700 -0.007 0.000 2.677 66 S HA 0.539 5.009 4.470 0.000 0.000 0.283 66 S C -3.087 171.511 174.600 -0.004 0.000 1.159 66 S CA -1.382 56.812 58.200 -0.010 0.000 1.001 66 S CB 2.344 65.535 63.200 -0.014 0.000 1.032 66 S HN 0.257 nan 8.310 nan 0.000 0.487 67 P HA 0.215 nan 4.420 nan 0.000 0.271 67 P C -0.703 176.595 177.300 -0.003 0.000 1.216 67 P CA -0.282 62.818 63.100 0.001 0.000 0.771 67 P CB 0.798 32.499 31.700 0.002 0.000 0.864 68 K N 3.110 123.510 120.400 -0.001 0.000 2.132 68 K HA 0.177 4.497 4.320 0.000 0.000 0.241 68 K C 0.839 177.437 176.600 -0.003 0.000 1.000 68 K CA -0.390 55.895 56.287 -0.003 0.000 0.911 68 K CB 0.716 33.216 32.500 -0.001 0.000 1.093 68 K HN 0.564 nan 8.250 nan 0.000 0.460 69 N N -1.050 117.647 118.700 -0.005 0.000 1.742 69 N HA -0.323 4.417 4.740 0.000 0.000 0.162 69 N C 0.843 176.351 175.510 -0.004 0.000 0.678 69 N CA 1.262 54.309 53.050 -0.004 0.000 1.210 69 N CB -1.418 37.068 38.487 -0.001 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.450 108.349 108.800 -0.002 0.000 2.571 70 G HA2 0.396 4.356 3.960 0.000 0.000 0.225 70 G HA3 0.396 4.356 3.960 0.000 0.000 0.225 70 G C 0.457 175.356 174.900 -0.001 0.000 1.731 70 G CA 0.977 46.076 45.100 -0.002 0.000 0.858 70 G HN 0.690 nan 8.290 nan 0.000 0.611 71 S N -0.058 115.643 115.700 0.002 0.000 2.561 71 S HA 0.310 4.780 4.470 0.000 0.000 0.282 71 S C 0.176 174.779 174.600 0.006 0.000 1.123 71 S CA -0.666 57.536 58.200 0.003 0.000 1.011 71 S CB 0.333 63.536 63.200 0.005 0.000 1.244 71 S HN 0.138 nan 8.310 nan 0.000 0.503 72 N N 2.052 120.757 118.700 0.009 0.000 3.027 72 N HA 0.047 4.787 4.740 0.000 0.000 0.309 72 N C 0.654 176.172 175.510 0.013 0.000 1.222 72 N CA 0.159 53.216 53.050 0.013 0.000 1.187 72 N CB 0.090 38.588 38.487 0.018 0.000 1.458 72 N HN 0.657 nan 8.380 nan 0.000 0.535 73 Q N 0.547 120.353 119.800 0.010 0.000 2.225 73 Q HA 0.093 4.433 4.340 0.000 0.000 0.193 73 Q C -0.283 175.724 176.000 0.010 0.000 0.990 73 Q CA 0.389 56.197 55.803 0.009 0.000 0.841 73 Q CB 0.313 29.055 28.738 0.007 0.000 0.941 73 Q HN 0.301 nan 8.270 nan 0.000 0.516 74 L N 2.248 123.476 121.223 0.009 0.000 2.318 74 L HA 0.408 4.748 4.340 0.000 0.000 0.277 74 L C -1.468 175.408 176.870 0.009 0.000 1.008 74 L CA -0.530 54.316 54.840 0.009 0.000 0.846 74 L CB 1.736 43.800 42.059 0.008 0.000 1.220 74 L HN -0.022 nan 8.230 nan 0.000 0.423 75 V N 6.089 126.010 119.914 0.012 0.000 2.406 75 V HA 0.357 4.477 4.120 0.000 0.000 0.272 75 V C 0.387 176.488 176.094 0.011 0.000 1.043 75 V CA -0.595 61.713 62.300 0.013 0.000 0.915 75 V CB 1.277 33.112 31.823 0.019 0.000 0.988 75 V HN 0.469 nan 8.190 nan 0.000 0.466 76 I N 4.105 124.680 120.570 0.009 0.000 2.371 76 I HA 0.289 4.459 4.170 0.000 0.000 0.290 76 I C 0.463 176.585 176.117 0.008 0.000 1.028 76 I CA 0.647 61.952 61.300 0.008 0.000 1.345 76 I CB 1.382 39.386 38.000 0.008 0.000 1.407 76 I HN 0.659 nan 8.210 nan 0.000 0.501 77 S N 8.099 123.804 115.700 0.008 0.000 2.774 77 S HA 0.603 5.073 4.470 0.000 0.000 0.297 77 S C -0.420 174.184 174.600 0.006 0.000 1.143 77 S CA -0.835 57.369 58.200 0.007 0.000 1.090 77 S CB 0.549 63.746 63.200 -0.004 0.000 1.019 77 S HN 0.728 nan 8.310 nan 0.000 0.482 78 R N 1.987 122.491 120.500 0.007 0.000 2.803 78 R HA 0.738 5.079 4.340 0.000 0.000 0.276 78 R C -0.668 175.633 176.300 0.002 0.000 0.978 78 R CA -0.763 55.340 56.100 0.005 0.000 0.939 78 R CB 0.529 30.832 30.300 0.005 0.000 1.179 78 R HN 0.448 nan 8.270 nan 0.000 0.472 79 c N 1.246 119.844 118.600 -0.003 0.000 2.605 79 c HA 0.781 5.351 4.570 0.000 0.000 0.404 79 c C 0.283 174.360 174.090 -0.022 0.000 1.284 79 c CA 0.430 56.753 56.329 -0.010 0.000 2.199 79 c CB 0.354 42.852 42.510 -0.020 0.000 2.647 79 c HN 0.870 nan 8.230 nan 0.000 0.604 80 A N 3.592 126.401 122.820 -0.018 0.000 2.569 80 A HA 0.604 4.924 4.320 0.000 0.000 0.290 80 A C -0.771 176.796 177.584 -0.028 0.000 1.136 80 A CA -0.503 51.518 52.037 -0.026 0.000 0.710 80 A CB 0.796 19.788 19.000 -0.014 0.000 1.303 80 A HN 0.814 nan 8.150 nan 0.000 0.413 81 N N 0.533 119.214 118.700 -0.032 0.000 2.406 81 N HA 0.217 4.957 4.740 0.000 0.000 0.251 81 N C 1.249 176.753 175.510 -0.010 0.000 1.069 81 N CA 0.726 53.755 53.050 -0.035 0.000 0.947 81 N CB 1.393 39.859 38.487 -0.036 0.000 1.111 81 N HN 0.759 nan 8.380 nan 0.000 0.497 82 G N 4.410 113.190 108.800 -0.033 0.000 2.628 82 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 82 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 82 G C 1.593 176.507 174.900 0.023 0.000 1.240 82 G CA 0.802 45.888 45.100 -0.024 0.000 0.792 82 G HN 0.633 nan 8.290 nan 0.000 0.593 83 L N 0.382 121.591 121.223 -0.024 0.000 2.010 83 L HA -0.233 4.107 4.340 0.000 0.000 0.219 83 L C 2.860 179.841 176.870 0.184 0.000 1.077 83 L CA 1.647 56.581 54.840 0.156 0.000 0.773 83 L CB -0.610 41.521 42.059 0.120 0.000 0.892 83 L HN 0.234 nan 8.230 nan 0.000 0.436 84 N N -0.289 118.473 118.700 0.102 0.000 2.069 84 N HA -0.154 4.586 4.740 0.000 0.000 0.191 84 N C 1.867 177.435 175.510 0.098 0.000 1.031 84 N CA 1.621 54.718 53.050 0.079 0.000 0.852 84 N CB -0.314 38.192 38.487 0.032 0.000 1.018 84 N HN 0.142 nan 8.380 nan 0.000 0.423 85 V N 1.371 121.351 119.914 0.110 0.000 2.233 85 V HA -0.195 3.925 4.120 0.000 0.000 0.247 85 V C 2.578 178.894 176.094 0.369 0.000 1.050 85 V CA 1.348 63.767 62.300 0.197 0.000 1.010 85 V CB -0.680 31.267 31.823 0.207 0.000 0.637 85 V HN 0.053 nan 8.190 nan 0.000 0.444 86 V N 1.100 121.186 119.914 0.287 0.000 2.324 86 V HA -0.285 3.835 4.120 0.000 0.000 0.250 86 V C 2.790 178.949 176.094 0.108 0.000 1.060 86 V CA 2.456 64.913 62.300 0.262 0.000 1.042 86 V CB -1.038 30.925 31.823 0.234 0.000 0.650 86 V HN 0.790 nan 8.190 nan 0.000 0.450 87 S N 0.436 116.109 115.700 -0.045 0.000 2.370 87 S HA -0.291 4.179 4.470 0.000 0.000 0.226 87 S C 1.970 176.533 174.600 -0.061 0.000 1.033 87 S CA 1.846 59.908 58.200 -0.230 0.000 1.011 87 S CB -0.877 62.201 63.200 -0.202 0.000 0.852 87 S HN 0.576 nan 8.310 nan 0.000 0.457 88 F N 2.042 121.930 119.950 -0.105 0.000 2.025 88 F HA -0.073 4.454 4.527 0.000 0.000 0.297 88 F C 1.822 177.517 175.800 -0.174 0.000 1.132 88 F CA 1.597 59.494 58.000 -0.172 0.000 1.191 88 F CB -0.921 37.916 39.000 -0.271 0.000 0.963 88 F HN 0.193 nan 8.300 nan 0.000 0.481 89 F N 0.862 120.689 119.950 -0.205 0.000 2.091 89 F HA -0.227 4.300 4.527 0.000 0.000 0.299 89 F C 2.441 178.085 175.800 -0.260 0.000 1.103 89 F CA 1.938 59.756 58.000 -0.303 0.000 1.228 89 F CB -0.984 38.007 39.000 -0.015 0.000 0.984 89 F HN 0.012 nan 8.300 nan 0.000 0.477 90 I N -0.959 119.616 120.570 0.010 0.000 2.248 90 I HA -0.359 3.811 4.170 0.000 0.000 0.248 90 I C 2.382 178.430 176.117 -0.115 0.000 1.107 90 I CA 1.402 62.670 61.300 -0.055 0.000 1.373 90 I CB -0.592 37.340 38.000 -0.114 0.000 1.055 90 I HN 0.072 nan 8.210 nan 0.000 0.418 91 S N 0.743 116.333 115.700 -0.183 0.000 2.345 91 S HA -0.088 4.382 4.470 0.000 0.000 0.220 91 S C 2.031 176.502 174.600 -0.214 0.000 1.031 91 S CA 1.100 59.189 58.200 -0.186 0.000 0.996 91 S CB -0.226 62.858 63.200 -0.192 0.000 0.882 91 S HN 0.321 nan 8.310 nan 0.000 0.445 92 I N 1.631 121.986 120.570 -0.358 0.000 2.163 92 I HA -0.222 3.949 4.170 0.000 0.000 0.243 92 I C 2.125 178.147 176.117 -0.159 0.000 1.085 92 I CA 1.233 62.344 61.300 -0.315 0.000 1.347 92 I CB -0.513 37.194 38.000 -0.489 0.000 1.044 92 I HN 0.265 nan 8.210 nan 0.000 0.408 93 L N 0.453 121.608 121.223 -0.115 0.000 1.989 93 L HA -0.257 4.083 4.340 0.000 0.000 0.211 93 L C 2.596 179.438 176.870 -0.048 0.000 1.071 93 L CA 1.729 56.539 54.840 -0.050 0.000 0.749 93 L CB -0.664 41.384 42.059 -0.018 0.000 0.890 93 L HN 0.204 nan 8.230 nan 0.000 0.431 94 K N 0.003 120.369 120.400 -0.057 0.000 2.057 94 K HA -0.162 4.159 4.320 0.000 0.000 0.207 94 K C 2.124 178.697 176.600 -0.045 0.000 1.049 94 K CA 1.266 57.527 56.287 -0.044 0.000 0.931 94 K CB -0.154 32.318 32.500 -0.045 0.000 0.714 94 K HN 0.190 nan 8.250 nan 0.000 0.440 95 R N 0.517 120.979 120.500 -0.063 0.000 2.328 95 R HA -0.030 4.310 4.340 0.000 0.000 0.207 95 R C 0.700 176.974 176.300 -0.044 0.000 1.056 95 R CA 1.205 57.272 56.100 -0.056 0.000 1.016 95 R CB 0.134 30.389 30.300 -0.075 0.000 0.872 95 R HN 0.151 nan 8.270 nan 0.000 0.471 96 S N -2.282 113.393 115.700 -0.041 0.000 3.025 96 S HA 0.117 4.587 4.470 0.000 0.000 0.251 96 S C 0.751 175.339 174.600 -0.019 0.000 0.954 96 S CA -0.569 57.613 58.200 -0.029 0.000 1.092 96 S CB 0.982 64.164 63.200 -0.031 0.000 1.079 96 S HN 0.021 nan 8.310 nan 0.000 0.543 97 S N 2.712 118.402 115.700 -0.018 0.000 2.400 97 S HA -0.151 4.319 4.470 0.000 0.000 0.232 97 S C 2.053 176.648 174.600 -0.007 0.000 1.025 97 S CA 1.879 60.072 58.200 -0.011 0.000 0.993 97 S CB -0.571 62.623 63.200 -0.011 0.000 0.808 97 S HN 0.873 nan 8.310 nan 0.000 0.478 98 S N 0.188 115.883 115.700 -0.008 0.000 2.547 98 S HA 0.260 4.730 4.470 0.000 0.000 0.235 98 S C 0.883 175.481 174.600 -0.004 0.000 0.980 98 S CA 0.586 58.782 58.200 -0.006 0.000 0.941 98 S CB -0.184 63.012 63.200 -0.006 0.000 0.763 98 S HN 0.632 nan 8.310 nan 0.000 0.532 99 A N 0.587 123.405 122.820 -0.004 0.000 2.795 99 A HA 0.626 4.946 4.320 0.000 0.000 0.282 99 A C -0.463 177.122 177.584 0.002 0.000 0.964 99 A CA -0.772 51.264 52.037 -0.002 0.000 1.045 99 A CB -0.113 18.885 19.000 -0.003 0.000 1.174 99 A HN 0.652 nan 8.150 nan 0.000 0.493 100 L N -3.783 117.443 121.223 0.004 0.000 2.592 100 L HA 0.888 5.228 4.340 0.000 0.000 0.258 100 L C -0.677 176.201 176.870 0.014 0.000 0.926 100 L CA -0.378 54.469 54.840 0.011 0.000 0.885 100 L CB 0.910 42.976 42.059 0.011 0.000 1.380 100 L HN -0.039 nan 8.230 nan 0.000 0.415 101 T N -0.514 114.053 114.554 0.022 0.000 2.696 101 T HA 0.937 5.287 4.350 0.000 0.000 0.291 101 T C 0.323 175.051 174.700 0.046 0.000 1.095 101 T CA -0.072 62.042 62.100 0.025 0.000 1.026 101 T CB 1.486 70.366 68.868 0.020 0.000 1.390 101 T HN 1.692 nan 8.240 nan 0.000 0.513 102 G N 0.585 109.413 108.800 0.047 0.000 2.527 102 G HA2 -0.305 3.655 3.960 0.000 0.000 0.268 102 G HA3 -0.305 3.655 3.960 0.000 0.000 0.268 102 G C 0.448 175.402 174.900 0.090 0.000 1.175 102 G CA 1.011 46.164 45.100 0.089 0.000 0.962 102 G HN 0.882 nan 8.290 nan 0.000 0.560 103 H N 0.242 119.310 119.070 -0.004 0.000 2.352 103 H HA 0.071 4.628 4.556 0.000 0.000 0.299 103 H C 2.469 177.793 175.328 -0.007 0.000 1.097 103 H CA 1.650 57.695 56.048 -0.006 0.000 1.311 103 H CB -0.334 29.424 29.762 -0.008 0.000 1.377 103 H HN 0.313 nan 8.280 nan 0.000 0.504 104 L N 0.515 121.816 121.223 0.130 0.000 2.834 104 L HA -0.051 4.289 4.340 0.000 0.000 0.252 104 L C 2.045 178.938 176.870 0.037 0.000 1.152 104 L CA 0.648 55.528 54.840 0.066 0.000 0.898 104 L CB -0.104 41.983 42.059 0.048 0.000 1.078 104 L HN 0.266 nan 8.230 nan 0.000 0.439 105 R N -0.860 119.657 120.500 0.029 0.000 2.561 105 R HA 0.043 4.383 4.340 0.000 0.000 0.213 105 R C 1.593 177.892 176.300 -0.002 0.000 0.885 105 R CA 0.106 56.211 56.100 0.010 0.000 1.002 105 R CB 0.454 30.758 30.300 0.006 0.000 1.432 105 R HN 0.257 nan 8.270 nan 0.000 0.651 106 E N 0.902 121.093 120.200 -0.016 0.000 2.170 106 E HA -0.101 4.249 4.350 0.000 0.000 0.191 106 E C 1.699 178.288 176.600 -0.019 0.000 0.981 106 E CA 0.641 57.020 56.400 -0.034 0.000 0.830 106 E CB 0.121 29.771 29.700 -0.084 0.000 0.775 106 E HN 0.106 nan 8.360 nan 0.000 0.470 107 L N 1.308 122.529 121.223 -0.003 0.000 2.042 107 L HA -0.169 4.172 4.340 0.000 0.000 0.210 107 L C 2.080 178.956 176.870 0.011 0.000 1.076 107 L CA 1.419 56.264 54.840 0.008 0.000 0.749 107 L CB -0.458 41.615 42.059 0.024 0.000 0.893 107 L HN 0.144 nan 8.230 nan 0.000 0.432 108 L N -0.399 120.831 121.223 0.012 0.000 1.976 108 L HA -0.198 4.142 4.340 0.000 0.000 0.209 108 L C 2.651 179.533 176.870 0.020 0.000 1.071 108 L CA 2.697 57.546 54.840 0.015 0.000 0.746 108 L CB -1.272 40.791 42.059 0.007 0.000 0.890 108 L HN 0.610 nan 8.230 nan 0.000 0.432 109 T N -3.679 110.883 114.554 0.013 0.000 2.737 109 T HA -0.228 4.122 4.350 0.000 0.000 0.269 109 T C 1.725 176.438 174.700 0.022 0.000 1.040 109 T CA 1.936 64.045 62.100 0.015 0.000 1.142 109 T CB -1.539 67.332 68.868 0.004 0.000 0.861 109 T HN 0.621 nan 8.240 nan 0.000 0.456 110 T N -0.196 114.367 114.554 0.016 0.000 2.978 110 T HA 0.179 4.529 4.350 0.000 0.000 0.262 110 T C 1.829 176.556 174.700 0.044 0.000 1.063 110 T CA 0.333 62.444 62.100 0.020 0.000 1.140 110 T CB -0.499 68.372 68.868 0.005 0.000 0.886 110 T HN 0.191 nan 8.240 nan 0.000 0.470 111 L N 1.339 122.591 121.223 0.050 0.000 2.156 111 L HA 0.196 4.536 4.340 0.000 0.000 0.208 111 L C 2.475 179.421 176.870 0.126 0.000 1.095 111 L CA 1.486 56.373 54.840 0.078 0.000 0.770 111 L CB -0.585 41.507 42.059 0.054 0.000 0.914 111 L HN 0.295 nan 8.230 nan 0.000 0.439 112 E N -1.214 119.049 120.200 0.104 0.000 2.072 112 E HA -0.183 4.167 4.350 0.000 0.000 0.191 112 E C 1.930 178.634 176.600 0.173 0.000 0.985 112 E CA 1.733 58.221 56.400 0.147 0.000 0.801 112 E CB -0.199 29.558 29.700 0.095 0.000 0.750 112 E HN 0.609 nan 8.360 nan 0.000 0.452 113 T N 0.983 115.599 114.554 0.103 0.000 2.788 113 T HA -0.180 4.170 4.350 0.000 0.000 0.268 113 T C 1.970 176.716 174.700 0.076 0.000 1.044 113 T CA 0.987 63.129 62.100 0.070 0.000 1.139 113 T CB -0.301 68.586 68.868 0.031 0.000 0.867 113 T HN 0.046 nan 8.240 nan 0.000 0.454 114 L N 0.167 121.457 121.223 0.113 0.000 2.027 114 L HA 0.033 4.373 4.340 0.000 0.000 0.206 114 L C 2.348 179.370 176.870 0.255 0.000 1.074 114 L CA 1.565 56.485 54.840 0.134 0.000 0.745 114 L CB -1.214 40.952 42.059 0.178 0.000 0.898 114 L HN 0.247 nan 8.230 nan 0.000 0.433 115 Y N 0.761 121.169 120.300 0.181 0.000 2.193 115 Y HA -0.113 4.437 4.550 0.000 0.000 0.285 115 Y C 2.109 178.134 175.900 0.208 0.000 1.166 115 Y CA 1.672 59.908 58.100 0.227 0.000 1.181 115 Y CB -0.755 37.793 38.460 0.146 0.000 0.976 115 Y HN 0.249 nan 8.280 nan 0.000 0.520 116 G N -1.592 107.247 108.800 0.066 0.000 3.088 116 G HA2 -0.013 3.947 3.960 0.000 0.000 0.212 116 G HA3 -0.013 3.947 3.960 0.000 0.000 0.212 116 G C 1.443 176.304 174.900 -0.065 0.000 1.173 116 G CA 0.574 45.641 45.100 -0.056 0.000 0.779 116 G HN 0.491 nan 8.290 nan 0.000 0.540 117 S N -0.445 115.205 115.700 -0.084 0.000 2.478 117 S HA 0.312 4.782 4.470 0.000 0.000 0.222 117 S C 0.470 174.886 174.600 -0.308 0.000 1.008 117 S CA -0.449 57.618 58.200 -0.221 0.000 0.928 117 S CB -0.127 62.874 63.200 -0.331 0.000 0.781 117 S HN 0.026 nan 8.310 nan 0.000 0.518 118 F N 3.289 123.196 119.950 -0.072 0.000 2.375 118 F HA 0.537 5.064 4.527 0.000 0.000 0.333 118 F C 0.832 176.572 175.800 -0.100 0.000 1.104 118 F CA -0.624 57.338 58.000 -0.064 0.000 1.149 118 F CB 1.368 40.343 39.000 -0.041 0.000 1.190 118 F HN 0.139 nan 8.300 nan 0.000 0.533 119 S N 1.162 116.937 115.700 0.124 0.000 2.566 119 S HA 0.460 4.930 4.470 0.000 0.000 0.324 119 S C 0.190 174.789 174.600 -0.001 0.000 1.081 119 S CA -0.798 57.409 58.200 0.013 0.000 1.105 119 S CB 0.980 64.167 63.200 -0.023 0.000 0.981 119 S HN 0.358 nan 8.310 nan 0.000 0.464 120 V N 2.993 122.874 119.914 -0.056 0.000 2.244 120 V HA -0.157 3.963 4.120 0.000 0.000 0.244 120 V C 2.266 178.183 176.094 -0.294 0.000 1.042 120 V CA 2.024 64.264 62.300 -0.100 0.000 1.006 120 V CB -1.242 30.529 31.823 -0.085 0.000 0.641 120 V HN 0.894 nan 8.190 nan 0.000 0.446 121 E N 0.923 120.865 120.200 -0.430 0.000 2.448 121 E HA -0.227 4.123 4.350 0.000 0.000 0.203 121 E C 1.312 177.563 176.600 -0.582 0.000 1.046 121 E CA 1.380 57.299 56.400 -0.802 0.000 0.871 121 E CB -0.571 28.868 29.700 -0.434 0.000 0.790 121 E HN 0.642 nan 8.360 nan 0.000 0.545 122 D N -0.546 119.689 120.400 -0.275 0.000 2.271 122 D HA 0.016 4.656 4.640 0.000 0.000 0.206 122 D C 1.041 177.330 176.300 -0.018 0.000 0.967 122 D CA 0.294 54.230 54.000 -0.107 0.000 0.867 122 D CB 0.060 40.835 40.800 -0.042 0.000 0.960 122 D HN 0.103 nan 8.370 nan 0.000 0.509 123 L N 0.075 121.293 121.223 -0.009 0.000 2.456 123 L HA -0.033 4.307 4.340 0.000 0.000 0.224 123 L C 1.364 178.396 176.870 0.269 0.000 1.148 123 L CA 0.664 55.611 54.840 0.178 0.000 0.825 123 L CB -0.549 41.633 42.059 0.204 0.000 0.937 123 L HN 0.017 nan 8.230 nan 0.000 0.450 124 F N -0.067 119.933 119.950 0.083 0.000 2.373 124 F HA -0.050 4.477 4.527 0.000 0.000 0.300 124 F C 2.104 177.939 175.800 0.058 0.000 1.080 124 F CA 0.892 58.927 58.000 0.059 0.000 1.417 124 F CB -1.147 37.880 39.000 0.045 0.000 1.070 124 F HN 0.151 nan 8.300 nan 0.000 0.546 125 G N -1.542 107.406 108.800 0.247 0.000 3.528 125 G HA2 0.464 4.425 3.960 0.000 0.000 0.266 125 G HA3 0.464 4.425 3.960 0.000 0.000 0.266 125 G C 0.009 174.992 174.900 0.138 0.000 1.004 125 G CA 0.445 45.641 45.100 0.161 0.000 0.853 125 G HN 0.344 nan 8.290 nan 0.000 0.501 126 A N 1.584 124.512 122.820 0.180 0.000 2.304 126 A HA 0.535 4.855 4.320 0.000 0.000 0.323 126 A C 0.184 177.895 177.584 0.210 0.000 1.195 126 A CA -0.826 51.332 52.037 0.202 0.000 0.826 126 A CB 0.466 19.634 19.000 0.281 0.000 1.184 126 A HN 0.278 nan 8.150 nan 0.000 0.496 127 N N 3.741 122.535 118.700 0.156 0.000 2.434 127 N HA 0.053 4.793 4.740 0.000 0.000 0.273 127 N C 0.018 175.606 175.510 0.129 0.000 1.210 127 N CA -0.270 52.845 53.050 0.109 0.000 0.992 127 N CB 0.357 38.877 38.487 0.055 0.000 1.355 127 N HN 0.456 nan 8.380 nan 0.000 0.495 128 L N 1.210 122.477 121.223 0.074 0.000 2.456 128 L HA -0.192 4.148 4.340 0.000 0.000 0.225 128 L C 1.116 177.991 176.870 0.009 0.000 1.142 128 L CA 1.034 55.783 54.840 -0.152 0.000 0.796 128 L CB -0.904 40.990 42.059 -0.275 0.000 0.920 128 L HN 0.520 nan 8.230 nan 0.000 0.446 129 N N 0.681 119.435 118.700 0.089 0.000 2.410 129 N HA 0.037 4.777 4.740 0.000 0.000 0.231 129 N C 0.866 176.335 175.510 -0.068 0.000 1.172 129 N CA -0.103 52.996 53.050 0.082 0.000 0.849 129 N CB 0.062 38.500 38.487 -0.082 0.000 1.116 129 N HN 0.447 nan 8.380 nan 0.000 0.485 130 R N 0.211 120.630 120.500 -0.135 0.000 2.377 130 R HA -0.051 4.289 4.340 0.000 0.000 0.207 130 R C -0.166 175.601 176.300 -0.888 0.000 1.075 130 R CA 0.965 56.742 56.100 -0.539 0.000 1.035 130 R CB -0.118 29.747 30.300 -0.725 0.000 0.857 130 R HN 0.362 nan 8.270 nan 0.000 0.475 131 Y N 0.000 120.357 120.300 0.094 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 131 Y CB 0.000 38.536 38.460 0.127 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758