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 1vgl_1_C DATA FIRST_RESID 2 DATA SEQUENCE APLRKTYVLK LYVAGNTPNS VRALKTLNNI LEKEFKGVYA LKVIDVLKNP DATA SEQUENCE QLAEEDKILA TPCLAKVLPP PVRRIIGDLS NREKVLIGLD LLYEEIGDQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 P HA 0.606 nan 4.420 nan 0.000 0.273 3 P C -0.284 177.020 177.300 0.007 0.000 1.250 3 P CA -0.453 62.658 63.100 0.017 0.000 0.793 3 P CB 0.342 32.058 31.700 0.026 0.000 1.011 4 L N 0.153 121.380 121.223 0.007 0.000 2.421 4 L HA 0.391 4.731 4.340 0.000 0.000 0.263 4 L C 0.977 177.819 176.870 -0.048 0.000 1.122 4 L CA -0.761 54.068 54.840 -0.017 0.000 0.804 4 L CB 0.432 42.484 42.059 -0.011 0.000 1.150 4 L HN 0.341 nan 8.230 nan 0.000 0.457 5 R N 1.634 122.089 120.500 -0.075 0.000 2.265 5 R HA 0.254 4.594 4.340 0.000 0.000 0.314 5 R C -0.925 175.243 176.300 -0.221 0.000 1.053 5 R CA -0.439 55.595 56.100 -0.110 0.000 0.931 5 R CB 0.579 30.829 30.300 -0.083 0.000 1.024 5 R HN 0.477 nan 8.270 nan 0.000 0.457 6 K N 2.266 122.475 120.400 -0.319 0.000 2.156 6 K HA 0.259 4.579 4.320 0.000 0.000 0.271 6 K C -0.786 175.444 176.600 -0.618 0.000 0.995 6 K CA -0.428 55.465 56.287 -0.657 0.000 0.890 6 K CB 2.091 34.020 32.500 -0.952 0.000 1.073 6 K HN 0.425 nan 8.250 nan 0.000 0.454 7 T N 2.396 116.528 114.554 -0.703 0.000 2.841 7 T HA 0.370 4.720 4.350 0.000 0.000 0.285 7 T C -1.305 173.010 174.700 -0.642 0.000 0.991 7 T CA -0.627 61.182 62.100 -0.485 0.000 0.966 7 T CB 0.281 68.994 68.868 -0.259 0.000 0.962 7 T HN 0.268 nan 8.240 nan 0.000 0.438 8 Y N 1.431 121.507 120.300 -0.372 0.000 2.387 8 Y HA 0.614 5.164 4.550 0.000 0.000 0.336 8 Y C 0.098 175.874 175.900 -0.207 0.000 1.067 8 Y CA -1.034 56.850 58.100 -0.360 0.000 1.114 8 Y CB 1.305 39.363 38.460 -0.669 0.000 1.208 8 Y HN 0.243 nan 8.280 nan 0.000 0.458 9 V N 4.892 124.832 119.914 0.043 0.000 2.378 9 V HA 0.259 4.379 4.120 0.000 0.000 0.288 9 V C -0.466 175.676 176.094 0.081 0.000 1.016 9 V CA -0.927 61.402 62.300 0.047 0.000 0.840 9 V CB 1.628 33.462 31.823 0.018 0.000 0.994 9 V HN 0.647 nan 8.190 nan 0.000 0.431 10 L N 6.123 127.402 121.223 0.094 0.000 2.261 10 L HA 0.482 4.822 4.340 0.000 0.000 0.289 10 L C -0.024 176.854 176.870 0.013 0.000 1.059 10 L CA -0.320 54.569 54.840 0.082 0.000 0.816 10 L CB 0.605 42.722 42.059 0.097 0.000 1.191 10 L HN 0.615 nan 8.230 nan 0.000 0.431 11 K N 5.780 126.178 120.400 -0.004 0.000 2.293 11 K HA 0.422 4.742 4.320 0.000 0.000 0.267 11 K C -1.173 175.339 176.600 -0.147 0.000 1.010 11 K CA -0.705 55.509 56.287 -0.122 0.000 0.875 11 K CB 1.925 34.344 32.500 -0.134 0.000 1.106 11 K HN 0.406 nan 8.250 nan 0.000 0.450 12 L N 3.987 125.086 121.223 -0.207 0.000 2.287 12 L HA 0.307 4.647 4.340 0.000 0.000 0.287 12 L C -1.048 175.686 176.870 -0.226 0.000 1.022 12 L CA -0.397 54.370 54.840 -0.120 0.000 0.814 12 L CB 0.509 42.532 42.059 -0.061 0.000 1.217 12 L HN 0.464 nan 8.230 nan 0.000 0.420 13 Y N 3.825 124.131 120.300 0.011 0.000 2.404 13 Y HA 0.491 5.041 4.550 0.000 0.000 0.344 13 Y C 0.212 176.116 175.900 0.007 0.000 0.970 13 Y CA -0.812 57.294 58.100 0.009 0.000 1.180 13 Y CB 1.152 39.617 38.460 0.009 0.000 1.138 13 Y HN 0.344 nan 8.280 nan 0.000 0.510 14 V N 0.231 120.207 119.914 0.103 0.000 2.667 14 V HA 0.898 5.018 4.120 0.000 0.000 0.308 14 V C 0.045 176.179 176.094 0.067 0.000 1.048 14 V CA -1.267 61.073 62.300 0.068 0.000 0.928 14 V CB 1.670 33.510 31.823 0.028 0.000 1.004 14 V HN 0.761 nan 8.190 nan 0.000 0.444 15 A N 3.191 126.042 122.820 0.051 0.000 3.000 15 A HA 0.851 5.171 4.320 0.000 0.000 0.315 15 A C 0.982 178.583 177.584 0.028 0.000 1.434 15 A CA 0.427 52.488 52.037 0.040 0.000 1.108 15 A CB -0.865 18.155 19.000 0.034 0.000 1.171 15 A HN 2.618 nan 8.150 nan 0.000 0.524 16 G N 0.858 109.673 108.800 0.026 0.000 2.460 16 G HA2 -0.012 3.948 3.960 0.000 0.000 0.207 16 G HA3 -0.012 3.948 3.960 0.000 0.000 0.207 16 G C -0.898 174.010 174.900 0.014 0.000 1.170 16 G CA -0.261 44.849 45.100 0.018 0.000 1.151 16 G HN 1.093 nan 8.290 nan 0.000 0.575 17 N N -0.271 118.436 118.700 0.010 0.000 3.993 17 N HA 0.543 5.283 4.740 0.000 0.000 0.204 17 N C -0.452 175.062 175.510 0.006 0.000 1.071 17 N CA 0.324 53.378 53.050 0.007 0.000 1.076 17 N CB 1.343 39.833 38.487 0.005 0.000 1.644 17 N HN 1.329 nan 8.380 nan 0.000 0.650 18 T N -2.104 112.454 114.554 0.005 0.000 2.927 18 T HA 0.623 4.973 4.350 0.000 0.000 0.286 18 T C -1.899 172.803 174.700 0.003 0.000 1.040 18 T CA -1.522 60.580 62.100 0.005 0.000 1.010 18 T CB 2.556 71.426 68.868 0.005 0.000 1.177 18 T HN 0.133 nan 8.240 nan 0.000 0.546 19 P HA -0.072 nan 4.420 nan 0.000 0.217 19 P C 0.951 178.252 177.300 0.002 0.000 1.150 19 P CA 1.128 64.230 63.100 0.002 0.000 0.832 19 P CB 0.024 31.726 31.700 0.002 0.000 0.787 20 N N -0.023 118.678 118.700 0.002 0.000 2.207 20 N HA -0.095 4.645 4.740 0.000 0.000 0.182 20 N C 2.074 177.585 175.510 0.001 0.000 1.020 20 N CA 1.522 54.572 53.050 0.002 0.000 0.858 20 N CB -0.954 37.534 38.487 0.002 0.000 0.991 20 N HN 0.229 nan 8.380 nan 0.000 0.427 21 S N 0.752 116.453 115.700 0.002 0.000 2.374 21 S HA -0.116 4.354 4.470 0.000 0.000 0.227 21 S C 2.102 176.703 174.600 0.000 0.000 1.037 21 S CA 1.458 59.659 58.200 0.002 0.000 1.024 21 S CB -0.636 62.566 63.200 0.004 0.000 0.861 21 S HN 0.039 nan 8.310 nan 0.000 0.456 22 V N 1.945 121.859 119.914 0.001 0.000 2.295 22 V HA -0.140 3.980 4.120 0.000 0.000 0.246 22 V C 2.982 179.076 176.094 -0.001 0.000 1.049 22 V CA 2.242 64.542 62.300 -0.000 0.000 1.024 22 V CB -0.922 30.901 31.823 0.000 0.000 0.648 22 V HN 0.461 nan 8.190 nan 0.000 0.447 23 R N -0.185 120.315 120.500 0.000 0.000 2.080 23 R HA -0.172 4.168 4.340 0.000 0.000 0.236 23 R C 2.476 178.776 176.300 -0.000 0.000 1.137 23 R CA 1.647 57.748 56.100 0.000 0.000 0.943 23 R CB -0.655 29.646 30.300 0.000 0.000 0.846 23 R HN 0.535 nan 8.270 nan 0.000 0.431 24 A N 0.994 123.814 122.820 -0.000 0.000 1.892 24 A HA -0.186 4.134 4.320 0.000 0.000 0.218 24 A C 2.148 179.731 177.584 -0.002 0.000 1.188 24 A CA 1.411 53.448 52.037 -0.001 0.000 0.631 24 A CB -0.661 18.339 19.000 -0.001 0.000 0.822 24 A HN 0.271 nan 8.150 nan 0.000 0.447 25 L N -0.857 120.364 121.223 -0.003 0.000 2.201 25 L HA -0.157 4.183 4.340 0.000 0.000 0.212 25 L C 2.603 179.472 176.870 -0.002 0.000 1.105 25 L CA 1.592 56.429 54.840 -0.005 0.000 0.775 25 L CB -0.354 41.701 42.059 -0.007 0.000 0.913 25 L HN 0.467 nan 8.230 nan 0.000 0.440 26 K N -0.137 120.263 120.400 -0.000 0.000 2.062 26 K HA -0.124 4.196 4.320 0.000 0.000 0.205 26 K C 1.959 178.561 176.600 0.004 0.000 1.051 26 K CA 1.645 57.933 56.287 0.002 0.000 0.941 26 K CB 0.044 32.545 32.500 0.002 0.000 0.719 26 K HN 0.205 nan 8.250 nan 0.000 0.440 27 T N 2.182 116.738 114.554 0.003 0.000 2.821 27 T HA -0.144 4.206 4.350 0.000 0.000 0.267 27 T C 1.710 176.415 174.700 0.008 0.000 1.046 27 T CA 1.111 63.214 62.100 0.005 0.000 1.139 27 T CB -0.152 68.717 68.868 0.002 0.000 0.871 27 T HN 0.163 nan 8.240 nan 0.000 0.454 28 L N 1.881 123.106 121.223 0.004 0.000 2.056 28 L HA 0.030 4.370 4.340 0.000 0.000 0.207 28 L C 2.032 178.909 176.870 0.011 0.000 1.078 28 L CA 1.752 56.593 54.840 0.002 0.000 0.749 28 L CB -0.898 41.154 42.059 -0.010 0.000 0.901 28 L HN 0.112 nan 8.230 nan 0.000 0.433 29 N N -0.429 118.279 118.700 0.012 0.000 2.120 29 N HA -0.209 4.531 4.740 0.000 0.000 0.188 29 N C 1.623 177.153 175.510 0.034 0.000 1.024 29 N CA 1.521 54.584 53.050 0.022 0.000 0.852 29 N CB -0.121 38.374 38.487 0.015 0.000 1.003 29 N HN 0.403 nan 8.380 nan 0.000 0.424 30 N N 0.309 119.024 118.700 0.026 0.000 2.120 30 N HA -0.082 4.658 4.740 0.000 0.000 0.188 30 N C 1.732 177.265 175.510 0.039 0.000 1.024 30 N CA 0.841 53.907 53.050 0.027 0.000 0.852 30 N CB -0.276 38.220 38.487 0.015 0.000 1.003 30 N HN 0.370 nan 8.380 nan 0.000 0.424 31 I N 1.171 121.768 120.570 0.045 0.000 2.163 31 I HA -0.253 3.917 4.170 0.000 0.000 0.243 31 I C 2.062 178.272 176.117 0.156 0.000 1.085 31 I CA 0.963 62.305 61.300 0.070 0.000 1.347 31 I CB -0.254 37.791 38.000 0.075 0.000 1.044 31 I HN 0.054 nan 8.210 nan 0.000 0.408 32 L N 0.039 121.362 121.223 0.168 0.000 2.083 32 L HA -0.214 4.127 4.340 0.000 0.000 0.209 32 L C 2.468 179.476 176.870 0.230 0.000 1.083 32 L CA 1.397 56.387 54.840 0.249 0.000 0.752 32 L CB -0.617 41.499 42.059 0.094 0.000 0.899 32 L HN 0.275 nan 8.230 nan 0.000 0.433 33 E N 0.563 120.840 120.200 0.128 0.000 2.047 33 E HA -0.235 4.115 4.350 0.000 0.000 0.191 33 E C 2.175 178.818 176.600 0.072 0.000 0.987 33 E CA 1.641 58.097 56.400 0.093 0.000 0.799 33 E CB 0.103 29.837 29.700 0.056 0.000 0.752 33 E HN 0.560 nan 8.360 nan 0.000 0.449 34 K N 0.334 120.758 120.400 0.041 0.000 2.166 34 K HA 0.029 4.349 4.320 0.000 0.000 0.201 34 K C 1.760 178.325 176.600 -0.059 0.000 1.052 34 K CA 0.894 57.180 56.287 -0.002 0.000 0.969 34 K CB 0.062 32.554 32.500 -0.013 0.000 0.761 34 K HN -0.039 nan 8.250 nan 0.000 0.459 35 E N -0.098 120.032 120.200 -0.117 0.000 2.299 35 E HA 0.015 4.365 4.350 0.000 0.000 0.193 35 E C 0.617 176.858 176.600 -0.600 0.000 0.998 35 E CA 0.673 56.844 56.400 -0.382 0.000 0.851 35 E CB 0.107 29.469 29.700 -0.564 0.000 0.795 35 E HN 0.326 nan 8.360 nan 0.000 0.492 36 F N 0.231 120.193 119.950 0.021 0.000 2.661 36 F HA 0.265 4.792 4.527 0.000 0.000 0.306 36 F C 0.027 175.880 175.800 0.087 0.000 1.094 36 F CA -0.416 57.628 58.000 0.073 0.000 1.254 36 F CB 0.443 39.513 39.000 0.117 0.000 1.040 36 F HN -0.319 nan 8.300 nan 0.000 0.562 37 K N 0.818 121.301 120.400 0.139 0.000 3.177 37 K HA -0.223 4.097 4.320 0.000 0.000 0.266 37 K C 1.146 177.820 176.600 0.124 0.000 0.937 37 K CA 0.597 56.945 56.287 0.101 0.000 0.702 37 K CB -1.723 30.815 32.500 0.063 0.000 1.365 37 K HN 0.630 nan 8.250 nan 0.000 0.466 38 G N -1.199 107.693 108.800 0.153 0.000 2.168 38 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 38 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 38 G C 0.676 175.656 174.900 0.134 0.000 0.997 38 G CA 0.225 45.402 45.100 0.128 0.000 0.708 38 G HN 0.313 nan 8.290 nan 0.000 0.520 39 V N -1.323 118.717 119.914 0.211 0.000 3.129 39 V HA 0.199 4.319 4.120 0.000 0.000 0.259 39 V C 0.711 176.878 176.094 0.122 0.000 1.116 39 V CA 1.155 63.559 62.300 0.173 0.000 1.127 39 V CB -0.275 31.698 31.823 0.249 0.000 0.742 39 V HN 0.421 nan 8.190 nan 0.000 0.474 40 Y N -0.319 120.029 120.300 0.079 0.000 2.338 40 Y HA 0.711 5.261 4.550 0.000 0.000 0.333 40 Y C 0.181 176.094 175.900 0.022 0.000 0.968 40 Y CA -0.821 57.294 58.100 0.025 0.000 1.123 40 Y CB 1.416 39.800 38.460 -0.128 0.000 1.165 40 Y HN 0.004 nan 8.280 nan 0.000 0.452 41 A N 3.298 126.199 122.820 0.136 0.000 2.306 41 A HA 0.775 5.095 4.320 0.000 0.000 0.330 41 A C -1.614 176.015 177.584 0.075 0.000 1.146 41 A CA -0.643 51.444 52.037 0.083 0.000 0.827 41 A CB 1.040 20.062 19.000 0.038 0.000 1.178 41 A HN 0.697 nan 8.150 nan 0.000 0.490 42 L N 0.848 122.098 121.223 0.044 0.000 2.333 42 L HA 0.713 5.053 4.340 0.000 0.000 0.280 42 L C -0.366 176.499 176.870 -0.008 0.000 1.004 42 L CA -0.177 54.675 54.840 0.020 0.000 0.820 42 L CB 1.392 43.460 42.059 0.014 0.000 1.247 42 L HN 0.672 nan 8.230 nan 0.000 0.416 43 K N 4.269 124.648 120.400 -0.035 0.000 2.507 43 K HA 0.635 4.955 4.320 0.000 0.000 0.252 43 K C -1.823 174.705 176.600 -0.119 0.000 0.943 43 K CA -0.661 55.586 56.287 -0.066 0.000 0.808 43 K CB 1.749 34.209 32.500 -0.066 0.000 1.142 43 K HN 0.509 nan 8.250 nan 0.000 0.426 44 V N 5.790 125.641 119.914 -0.105 0.000 2.407 44 V HA 0.417 4.537 4.120 0.000 0.000 0.278 44 V C -0.363 175.642 176.094 -0.147 0.000 1.037 44 V CA -0.767 61.458 62.300 -0.124 0.000 0.900 44 V CB 1.105 32.887 31.823 -0.067 0.000 0.983 44 V HN 0.616 nan 8.190 nan 0.000 0.459 45 I N 4.031 124.463 120.570 -0.229 0.000 2.382 45 I HA 0.352 4.522 4.170 0.000 0.000 0.285 45 I C -0.193 175.907 176.117 -0.028 0.000 1.007 45 I CA -0.125 61.075 61.300 -0.166 0.000 1.142 45 I CB 1.528 39.324 38.000 -0.340 0.000 1.289 45 I HN 0.477 nan 8.210 nan 0.000 0.453 46 D N 5.530 125.935 120.400 0.009 0.000 2.347 46 D HA 0.122 4.762 4.640 0.000 0.000 0.235 46 D C 1.169 177.507 176.300 0.063 0.000 1.149 46 D CA -0.267 53.755 54.000 0.035 0.000 0.850 46 D CB 1.661 42.472 40.800 0.018 0.000 1.061 46 D HN 0.382 nan 8.370 nan 0.000 0.487 47 V N 2.647 122.614 119.914 0.088 0.000 3.078 47 V HA -0.102 4.018 4.120 0.000 0.000 0.265 47 V C 1.717 177.840 176.094 0.048 0.000 1.122 47 V CA 0.692 63.041 62.300 0.082 0.000 1.141 47 V CB -0.525 31.346 31.823 0.080 0.000 0.735 47 V HN 0.383 nan 8.190 nan 0.000 0.498 48 L N -0.185 121.061 121.223 0.038 0.000 2.395 48 L HA 0.180 4.521 4.340 0.000 0.000 0.218 48 L C 2.350 179.234 176.870 0.023 0.000 1.130 48 L CA 1.533 56.389 54.840 0.026 0.000 0.826 48 L CB -0.636 41.435 42.059 0.021 0.000 0.941 48 L HN 0.374 nan 8.230 nan 0.000 0.451 49 K N -1.515 118.901 120.400 0.027 0.000 2.474 49 K HA 0.250 4.570 4.320 0.000 0.000 0.204 49 K C -0.057 176.559 176.600 0.027 0.000 1.220 49 K CA 0.135 56.436 56.287 0.023 0.000 0.966 49 K CB 0.687 33.198 32.500 0.017 0.000 1.049 49 K HN 0.143 nan 8.250 nan 0.000 0.554 50 N N 0.907 119.630 118.700 0.040 0.000 2.687 50 N HA 0.072 4.812 4.740 0.000 0.000 0.275 50 N C -2.353 173.197 175.510 0.067 0.000 1.789 50 N CA -0.797 52.282 53.050 0.048 0.000 0.806 50 N CB 1.491 40.008 38.487 0.050 0.000 1.256 50 N HN -0.055 nan 8.380 nan 0.000 0.500 51 P HA -0.157 nan 4.420 nan 0.000 0.217 51 P C 0.004 177.324 177.300 0.035 0.000 1.150 51 P CA 1.040 64.167 63.100 0.044 0.000 0.832 51 P CB 0.392 32.108 31.700 0.026 0.000 0.787 52 Q N 0.294 120.112 119.800 0.031 0.000 2.262 52 Q HA 0.217 4.557 4.340 0.000 0.000 0.272 52 Q C -0.102 175.918 176.000 0.033 0.000 1.076 52 Q CA 0.423 56.240 55.803 0.022 0.000 0.905 52 Q CB -0.150 28.600 28.738 0.019 0.000 1.182 52 Q HN 0.229 nan 8.270 nan 0.000 0.390 53 L N 2.147 123.379 121.223 0.015 0.000 2.312 53 L HA 0.595 4.935 4.340 0.000 0.000 0.281 53 L C 0.270 177.151 176.870 0.019 0.000 1.070 53 L CA -0.743 54.109 54.840 0.020 0.000 0.805 53 L CB 1.174 43.214 42.059 -0.031 0.000 1.174 53 L HN 0.645 nan 8.230 nan 0.000 0.434 54 A N 2.259 125.099 122.820 0.034 0.000 2.246 54 A HA 0.273 4.593 4.320 0.000 0.000 0.291 54 A C 1.037 178.632 177.584 0.019 0.000 1.103 54 A CA -0.328 51.724 52.037 0.025 0.000 0.844 54 A CB 0.408 19.427 19.000 0.031 0.000 1.136 54 A HN 0.906 nan 8.150 nan 0.000 0.500 55 E N 0.089 120.297 120.200 0.014 0.000 2.086 55 E HA -0.268 4.082 4.350 0.000 0.000 0.205 55 E C 1.602 178.210 176.600 0.013 0.000 1.027 55 E CA 2.133 58.539 56.400 0.010 0.000 0.830 55 E CB -0.096 29.609 29.700 0.008 0.000 0.751 55 E HN 0.827 nan 8.360 nan 0.000 0.456 56 E N 0.799 121.012 120.200 0.021 0.000 2.358 56 E HA -0.033 4.317 4.350 0.000 0.000 0.195 56 E C 0.018 176.641 176.600 0.038 0.000 1.010 56 E CA 0.254 56.670 56.400 0.026 0.000 0.856 56 E CB 0.026 29.742 29.700 0.028 0.000 0.795 56 E HN 0.162 nan 8.360 nan 0.000 0.504 57 D N 2.579 123.007 120.400 0.046 0.000 2.372 57 D HA 0.167 4.807 4.640 0.000 0.000 0.243 57 D C 0.120 176.432 176.300 0.020 0.000 1.121 57 D CA 0.349 54.391 54.000 0.069 0.000 0.898 57 D CB 1.138 41.998 40.800 0.099 0.000 1.202 57 D HN 0.135 nan 8.370 nan 0.000 0.428 58 K N 0.044 120.451 120.400 0.012 0.000 2.562 58 K HA 0.552 4.872 4.320 0.000 0.000 0.267 58 K C -1.610 174.914 176.600 -0.128 0.000 0.938 58 K CA -0.767 55.485 56.287 -0.059 0.000 0.840 58 K CB 1.136 33.626 32.500 -0.016 0.000 1.390 58 K HN 0.276 nan 8.250 nan 0.000 0.428 59 I N 3.786 124.220 120.570 -0.225 0.000 2.389 59 I HA 0.348 4.519 4.170 0.000 0.000 0.288 59 I C -0.701 175.358 176.117 -0.097 0.000 0.999 59 I CA -1.026 60.117 61.300 -0.262 0.000 1.129 59 I CB 1.417 39.130 38.000 -0.477 0.000 1.288 59 I HN 0.426 nan 8.210 nan 0.000 0.444 60 L N 4.923 126.136 121.223 -0.016 0.000 2.334 60 L HA 0.693 5.033 4.340 0.000 0.000 0.273 60 L C 0.613 177.490 176.870 0.013 0.000 1.013 60 L CA -0.813 54.027 54.840 -0.000 0.000 0.816 60 L CB 1.818 43.889 42.059 0.019 0.000 1.278 60 L HN 0.654 nan 8.230 nan 0.000 0.431 61 A N 1.189 124.012 122.820 0.006 0.000 2.507 61 A HA 0.178 4.498 4.320 0.000 0.000 0.235 61 A C 1.202 178.799 177.584 0.021 0.000 1.070 61 A CA 0.096 52.139 52.037 0.011 0.000 0.768 61 A CB 0.137 19.140 19.000 0.005 0.000 1.011 61 A HN 0.892 nan 8.150 nan 0.000 0.502 62 T N 2.856 117.425 114.554 0.024 0.000 2.708 62 T HA -0.085 4.265 4.350 0.000 0.000 0.266 62 T C -0.548 174.162 174.700 0.017 0.000 1.037 62 T CA 2.081 64.196 62.100 0.025 0.000 1.146 62 T CB -1.280 67.602 68.868 0.023 0.000 0.865 62 T HN 0.631 nan 8.240 nan 0.000 0.435 63 P HA -0.188 nan 4.420 nan 0.000 0.218 63 P C 1.956 179.260 177.300 0.008 0.000 1.165 63 P CA 0.962 64.067 63.100 0.008 0.000 0.922 63 P CB -0.379 31.325 31.700 0.006 0.000 0.794 64 C N -1.630 117.676 119.300 0.009 0.000 2.442 64 C HA -0.117 4.343 4.460 0.000 0.000 0.279 64 C C 2.591 177.588 174.990 0.011 0.000 1.237 64 C CA 0.800 59.823 59.018 0.009 0.000 1.722 64 C CB -1.874 25.872 27.740 0.009 0.000 2.056 64 C HN 0.078 nan 8.230 nan 0.000 0.469 65 L N 1.587 122.821 121.223 0.017 0.000 2.083 65 L HA -0.032 4.308 4.340 0.000 0.000 0.209 65 L C 2.808 179.684 176.870 0.011 0.000 1.083 65 L CA 2.151 57.003 54.840 0.020 0.000 0.752 65 L CB -0.986 41.093 42.059 0.033 0.000 0.899 65 L HN 0.449 nan 8.230 nan 0.000 0.433 66 A N -0.857 121.968 122.820 0.007 0.000 1.978 66 A HA -0.264 4.056 4.320 0.000 0.000 0.220 66 A C 2.320 179.899 177.584 -0.009 0.000 1.170 66 A CA 1.807 53.842 52.037 -0.003 0.000 0.636 66 A CB -0.452 18.547 19.000 -0.001 0.000 0.810 66 A HN 0.423 nan 8.150 nan 0.000 0.448 67 K N -0.355 120.043 120.400 -0.003 0.000 2.103 67 K HA -0.114 4.206 4.320 0.000 0.000 0.207 67 K C 1.677 178.273 176.600 -0.006 0.000 1.048 67 K CA 1.644 57.929 56.287 -0.003 0.000 0.930 67 K CB -0.406 32.094 32.500 0.001 0.000 0.716 67 K HN 0.576 nan 8.250 nan 0.000 0.444 68 V N -0.772 119.138 119.914 -0.007 0.000 3.623 68 V HA 0.153 4.273 4.120 0.000 0.000 0.271 68 V C 0.650 176.727 176.094 -0.029 0.000 1.248 68 V CA 0.116 62.410 62.300 -0.010 0.000 1.156 68 V CB -0.621 31.201 31.823 -0.003 0.000 0.870 68 V HN 0.051 nan 8.190 nan 0.000 0.453 69 L N 1.212 122.410 121.223 -0.041 0.000 2.418 69 L HA 0.446 4.787 4.340 0.000 0.000 0.265 69 L C -2.083 174.725 176.870 -0.103 0.000 1.143 69 L CA -1.879 52.905 54.840 -0.092 0.000 0.809 69 L CB 0.761 42.764 42.059 -0.093 0.000 1.124 69 L HN 0.081 nan 8.230 nan 0.000 0.456 70 P HA 0.061 nan 4.420 nan 0.000 0.268 70 P C -2.135 175.142 177.300 -0.038 0.000 1.205 70 P CA -0.963 62.093 63.100 -0.073 0.000 0.771 70 P CB 0.189 31.846 31.700 -0.070 0.000 0.858 71 P HA -0.160 nan 4.420 nan 0.000 0.216 71 P C -1.311 175.989 177.300 0.000 0.000 1.153 71 P CA 2.384 65.484 63.100 -0.000 0.000 0.858 71 P CB -1.528 30.177 31.700 0.009 0.000 0.789 72 P HA -0.138 nan 4.420 nan 0.000 0.215 72 P C 1.566 178.865 177.300 -0.002 0.000 1.157 72 P CA 1.233 64.347 63.100 0.023 0.000 0.868 72 P CB -0.506 31.234 31.700 0.066 0.000 0.788 73 V N -0.115 119.779 119.914 -0.034 0.000 2.358 73 V HA -0.212 3.909 4.120 0.000 0.000 0.246 73 V C 2.648 178.704 176.094 -0.064 0.000 1.047 73 V CA 1.788 64.037 62.300 -0.086 0.000 1.035 73 V CB -1.075 30.615 31.823 -0.222 0.000 0.658 73 V HN 0.054 nan 8.190 nan 0.000 0.452 74 R N 0.178 120.644 120.500 -0.058 0.000 2.105 74 R HA -0.210 4.131 4.340 0.000 0.000 0.239 74 R C 2.517 178.804 176.300 -0.021 0.000 1.135 74 R CA 1.861 57.939 56.100 -0.036 0.000 0.967 74 R CB -0.273 30.009 30.300 -0.029 0.000 0.861 74 R HN 0.429 nan 8.270 nan 0.000 0.442 75 R N 0.294 120.784 120.500 -0.017 0.000 2.083 75 R HA -0.144 4.196 4.340 0.000 0.000 0.237 75 R C 2.113 178.408 176.300 -0.009 0.000 1.137 75 R CA 1.797 57.891 56.100 -0.009 0.000 0.951 75 R CB -0.176 30.121 30.300 -0.006 0.000 0.851 75 R HN 0.206 nan 8.270 nan 0.000 0.434 76 I N 0.979 121.541 120.570 -0.012 0.000 2.179 76 I HA -0.270 3.900 4.170 0.000 0.000 0.242 76 I C 2.428 178.540 176.117 -0.009 0.000 1.088 76 I CA 1.346 62.640 61.300 -0.010 0.000 1.357 76 I CB -1.096 36.896 38.000 -0.013 0.000 1.051 76 I HN 0.275 nan 8.210 nan 0.000 0.409 77 I N 1.035 121.597 120.570 -0.013 0.000 2.163 77 I HA -0.241 3.929 4.170 0.000 0.000 0.243 77 I C 2.653 178.770 176.117 -0.001 0.000 1.085 77 I CA 1.744 63.040 61.300 -0.007 0.000 1.347 77 I CB -0.930 37.064 38.000 -0.010 0.000 1.044 77 I HN 0.259 nan 8.210 nan 0.000 0.408 78 G N 0.034 108.832 108.800 -0.003 0.000 2.432 78 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 78 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 78 G C 1.234 176.135 174.900 0.001 0.000 1.135 78 G CA 1.093 46.193 45.100 -0.000 0.000 0.767 78 G HN 0.338 nan 8.290 nan 0.000 0.550 79 D N 0.266 120.666 120.400 -0.001 0.000 2.084 79 D HA -0.038 4.602 4.640 0.000 0.000 0.196 79 D C 2.608 178.910 176.300 0.002 0.000 0.985 79 D CA 0.599 54.599 54.000 0.000 0.000 0.826 79 D CB -0.174 40.625 40.800 -0.001 0.000 0.978 79 D HN 0.278 nan 8.370 nan 0.000 0.456 80 L N 0.190 121.415 121.223 0.003 0.000 2.131 80 L HA -0.130 4.210 4.340 0.000 0.000 0.210 80 L C 2.503 179.379 176.870 0.010 0.000 1.092 80 L CA 1.288 56.132 54.840 0.006 0.000 0.759 80 L CB -0.541 41.522 42.059 0.006 0.000 0.903 80 L HN 0.147 nan 8.230 nan 0.000 0.435 81 S N -0.782 114.924 115.700 0.010 0.000 2.388 81 S HA -0.070 4.400 4.470 0.000 0.000 0.223 81 S C 1.551 176.157 174.600 0.009 0.000 1.034 81 S CA 1.100 59.307 58.200 0.012 0.000 0.963 81 S CB -0.349 62.859 63.200 0.014 0.000 0.827 81 S HN 0.477 nan 8.310 nan 0.000 0.481 82 N N 0.604 119.308 118.700 0.007 0.000 2.436 82 N HA 0.252 4.992 4.740 0.000 0.000 0.178 82 N C 1.936 177.449 175.510 0.005 0.000 1.026 82 N CA 0.187 53.240 53.050 0.005 0.000 0.880 82 N CB -0.030 38.459 38.487 0.004 0.000 1.061 82 N HN 0.282 nan 8.380 nan 0.000 0.434 83 R N 1.284 121.787 120.500 0.004 0.000 2.065 83 R HA 0.007 4.347 4.340 0.000 0.000 0.224 83 R C 1.273 177.575 176.300 0.004 0.000 1.161 83 R CA 1.434 57.536 56.100 0.003 0.000 0.923 83 R CB 0.064 30.365 30.300 0.002 0.000 0.822 83 R HN 0.036 nan 8.270 nan 0.000 0.437 84 E N 0.370 120.573 120.200 0.005 0.000 2.216 84 E HA -0.021 4.329 4.350 0.000 0.000 0.192 84 E C -0.152 176.453 176.600 0.007 0.000 0.988 84 E CA 0.621 57.025 56.400 0.006 0.000 0.834 84 E CB 0.257 29.960 29.700 0.006 0.000 0.772 84 E HN 0.223 nan 8.360 nan 0.000 0.479 85 K N -0.893 119.512 120.400 0.009 0.000 3.117 85 K HA -0.168 4.152 4.320 0.000 0.000 0.269 85 K C 0.561 177.169 176.600 0.014 0.000 1.098 85 K CA 0.562 56.855 56.287 0.011 0.000 0.785 85 K CB -2.115 30.390 32.500 0.009 0.000 1.242 85 K HN 0.238 nan 8.250 nan 0.000 0.491 86 V N -2.842 117.081 119.914 0.015 0.000 3.661 86 V HA 0.227 4.347 4.120 0.000 0.000 0.271 86 V C 0.516 176.627 176.094 0.028 0.000 1.315 86 V CA -0.017 62.295 62.300 0.019 0.000 1.072 86 V CB 0.296 32.129 31.823 0.016 0.000 0.830 86 V HN 0.235 nan 8.190 nan 0.000 0.443 87 L N 1.144 122.384 121.223 0.028 0.000 2.281 87 L HA 0.513 4.853 4.340 0.000 0.000 0.285 87 L C 0.830 177.728 176.870 0.048 0.000 1.074 87 L CA 0.378 55.243 54.840 0.041 0.000 0.817 87 L CB 0.947 43.026 42.059 0.034 0.000 1.168 87 L HN 0.121 nan 8.230 nan 0.000 0.434 88 I N 3.488 124.100 120.570 0.070 0.000 2.385 88 I HA 0.270 4.441 4.170 0.000 0.000 0.244 88 I C 1.214 177.366 176.117 0.058 0.000 1.089 88 I CA 0.886 62.221 61.300 0.059 0.000 1.410 88 I CB -0.209 37.831 38.000 0.068 0.000 1.117 88 I HN 0.765 nan 8.210 nan 0.000 0.429 89 G N -0.064 108.798 108.800 0.103 0.000 2.490 89 G HA2 0.552 4.512 3.960 0.000 0.000 0.308 89 G HA3 0.552 4.512 3.960 0.000 0.000 0.308 89 G C -1.987 173.026 174.900 0.188 0.000 1.286 89 G CA -0.383 44.775 45.100 0.098 0.000 0.825 89 G HN 0.011 nan 8.290 nan 0.000 0.479 90 L N -2.623 118.708 121.223 0.179 0.000 2.630 90 L HA 0.996 5.336 4.340 0.000 0.000 0.258 90 L C -1.603 175.390 176.870 0.205 0.000 1.072 90 L CA -1.290 53.683 54.840 0.222 0.000 0.885 90 L CB 1.475 43.601 42.059 0.113 0.000 1.502 90 L HN 0.612 nan 8.230 nan 0.000 0.406 91 D N -0.205 120.317 120.400 0.202 0.000 2.661 91 D HA 0.665 5.305 4.640 0.000 0.000 0.228 91 D C -1.921 174.454 176.300 0.125 0.000 1.183 91 D CA -0.144 53.955 54.000 0.165 0.000 0.844 91 D CB 2.520 43.454 40.800 0.224 0.000 1.555 91 D HN 0.721 nan 8.370 nan 0.000 0.453 92 L N 3.425 124.718 121.223 0.118 0.000 2.353 92 L HA 0.481 4.821 4.340 0.000 0.000 0.270 92 L C -1.312 175.651 176.870 0.155 0.000 1.003 92 L CA -0.442 54.478 54.840 0.133 0.000 0.862 92 L CB 0.913 43.049 42.059 0.129 0.000 1.221 92 L HN 0.438 nan 8.230 nan 0.000 0.430 93 L N 4.748 126.051 121.223 0.134 0.000 2.319 93 L HA 0.196 4.536 4.340 0.000 0.000 0.280 93 L C -0.755 176.193 176.870 0.130 0.000 1.099 93 L CA -0.304 54.606 54.840 0.117 0.000 0.828 93 L CB 0.544 42.641 42.059 0.064 0.000 1.150 93 L HN 0.607 nan 8.230 nan 0.000 0.442 94 Y N 4.188 124.474 120.300 -0.022 0.000 2.594 94 Y HA 0.250 4.800 4.550 0.000 0.000 0.342 94 Y C 0.106 175.890 175.900 -0.193 0.000 1.010 94 Y CA -0.543 57.468 58.100 -0.148 0.000 1.270 94 Y CB 0.433 38.865 38.460 -0.046 0.000 1.125 94 Y HN 0.566 nan 8.280 nan 0.000 0.513 95 E N 4.325 124.335 120.200 -0.316 0.000 2.248 95 E HA 0.266 4.616 4.350 0.000 0.000 0.272 95 E C -0.892 175.499 176.600 -0.349 0.000 1.008 95 E CA -0.793 55.471 56.400 -0.226 0.000 0.856 95 E CB 1.469 31.064 29.700 -0.175 0.000 1.120 95 E HN 0.649 nan 8.360 nan 0.000 0.397 96 E N 1.640 121.733 120.200 -0.178 0.000 2.227 96 E HA 0.350 4.700 4.350 0.000 0.000 0.268 96 E C -0.560 175.971 176.600 -0.115 0.000 0.907 96 E CA -0.694 55.607 56.400 -0.165 0.000 0.786 96 E CB 1.704 31.371 29.700 -0.055 0.000 1.191 96 E HN 0.317 nan 8.360 nan 0.000 0.411 97 I N 3.188 123.692 120.570 -0.111 0.000 2.337 97 I HA 0.207 4.377 4.170 0.000 0.000 0.291 97 I C 1.108 177.196 176.117 -0.048 0.000 1.046 97 I CA 0.253 61.507 61.300 -0.075 0.000 1.324 97 I CB -0.315 37.642 38.000 -0.072 0.000 1.409 97 I HN 0.845 nan 8.210 nan 0.000 0.494 98 G N 7.216 115.994 108.800 -0.037 0.000 2.574 98 G HA2 -0.230 3.730 3.960 0.000 0.000 0.282 98 G HA3 -0.230 3.730 3.960 0.000 0.000 0.282 98 G C -0.429 174.461 174.900 -0.018 0.000 1.257 98 G CA 0.354 45.439 45.100 -0.024 0.000 0.956 98 G HN 0.762 nan 8.290 nan 0.000 0.560 99 D N -0.655 119.737 120.400 -0.012 0.000 2.758 99 D HA 0.564 5.204 4.640 0.000 0.000 0.279 99 D C 0.125 176.422 176.300 -0.005 0.000 1.111 99 D CA -0.438 53.558 54.000 -0.007 0.000 1.109 99 D CB 0.670 41.467 40.800 -0.004 0.000 1.428 99 D HN 0.845 nan 8.370 nan 0.000 0.586 100 Q N 0.055 119.855 119.800 -0.001 0.000 2.288 100 Q HA 0.576 4.916 4.340 0.000 0.000 0.254 100 Q C -1.389 174.611 176.000 -0.001 0.000 0.932 100 Q CA -0.255 55.548 55.803 0.000 0.000 0.902 100 Q CB 1.266 30.006 28.738 0.003 0.000 1.203 100 Q HN 0.652 nan 8.270 nan 0.000 0.415 101 A N 0.000 122.819 122.820 -0.001 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 101 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486