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 2b8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE IRPYMKALIY ETLVNLANQD PEQHATIRQN LYEQLDLPFD KQLALYAGAL DATA SEQUENCE GPASSGKLEN HEAISNAVDS VVQLLEI 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 1 I HA 0.000 nan 4.170 nan 0.000 0.000 1 I C 0.000 176.139 176.117 0.036 0.000 0.000 1 I CA 0.000 61.318 61.300 0.030 0.000 0.000 1 I CB 0.000 38.014 38.000 0.023 0.000 0.000 2 R N 7.928 128.458 120.500 0.050 0.000 2.582 2 R HA 0.366 4.707 4.340 0.001 0.000 0.271 2 R C -1.458 174.886 176.300 0.074 0.000 1.078 2 R CA -1.314 54.824 56.100 0.063 0.000 1.127 2 R CB 0.467 30.816 30.300 0.082 0.000 1.038 2 R HN 0.436 nan 8.270 nan 0.000 0.500 3 P HA -0.238 nan 4.420 nan 0.000 0.218 3 P C 0.884 178.252 177.300 0.114 0.000 1.146 3 P CA 1.480 64.626 63.100 0.076 0.000 0.813 3 P CB 0.010 31.750 31.700 0.066 0.000 0.778 4 Y N 0.272 120.574 120.300 0.002 0.000 2.352 4 Y HA -0.064 4.486 4.550 0.001 0.000 0.292 4 Y C 2.662 178.566 175.900 0.006 0.000 1.136 4 Y CA 0.957 59.058 58.100 0.001 0.000 1.227 4 Y CB -0.820 37.641 38.460 0.001 0.000 0.991 4 Y HN -0.197 nan 8.280 nan 0.000 0.545 5 M N -0.042 119.546 119.600 -0.019 0.000 2.202 5 M HA -0.246 4.235 4.480 0.001 0.000 0.262 5 M C 2.290 178.521 176.300 -0.115 0.000 1.063 5 M CA 1.913 57.158 55.300 -0.092 0.000 1.097 5 M CB -0.189 32.404 32.600 -0.011 0.000 1.382 5 M HN 0.237 nan 8.290 nan 0.000 0.413 6 K N 0.128 120.489 120.400 -0.065 0.000 2.025 6 K HA -0.125 4.196 4.320 0.001 0.000 0.207 6 K C 1.821 178.393 176.600 -0.047 0.000 1.049 6 K CA 1.425 57.693 56.287 -0.031 0.000 0.933 6 K CB -0.205 32.298 32.500 0.005 0.000 0.714 6 K HN 0.399 nan 8.250 nan 0.000 0.438 7 A N 1.395 124.142 122.820 -0.122 0.000 1.908 7 A HA -0.164 4.156 4.320 0.001 0.000 0.218 7 A C 2.051 179.524 177.584 -0.185 0.000 1.181 7 A CA 1.370 53.317 52.037 -0.151 0.000 0.627 7 A CB -0.624 18.264 19.000 -0.186 0.000 0.818 7 A HN 0.391 nan 8.150 nan 0.000 0.445 8 L N -0.046 120.969 121.223 -0.346 0.000 2.017 8 L HA -0.095 4.246 4.340 0.001 0.000 0.208 8 L C 2.270 179.056 176.870 -0.140 0.000 1.073 8 L CA 1.727 56.392 54.840 -0.291 0.000 0.745 8 L CB -0.463 41.377 42.059 -0.365 0.000 0.894 8 L HN 0.448 nan 8.230 nan 0.000 0.432 9 I N -1.943 118.560 120.570 -0.111 0.000 2.179 9 I HA -0.344 3.827 4.170 0.001 0.000 0.242 9 I C 2.351 178.440 176.117 -0.046 0.000 1.088 9 I CA 1.496 62.744 61.300 -0.087 0.000 1.357 9 I CB -0.499 37.456 38.000 -0.075 0.000 1.051 9 I HN 0.295 nan 8.210 nan 0.000 0.409 10 Y N 1.891 122.124 120.300 -0.112 0.000 2.128 10 Y HA -0.350 4.200 4.550 0.001 0.000 0.284 10 Y C 2.561 178.407 175.900 -0.091 0.000 1.154 10 Y CA 2.252 60.300 58.100 -0.086 0.000 1.149 10 Y CB -0.300 38.119 38.460 -0.068 0.000 0.976 10 Y HN 0.151 nan 8.280 nan 0.000 0.505 11 E N -0.655 119.650 120.200 0.176 0.000 2.118 11 E HA -0.155 4.196 4.350 0.001 0.000 0.195 11 E C 2.058 178.655 176.600 -0.006 0.000 0.992 11 E CA 2.158 58.609 56.400 0.085 0.000 0.804 11 E CB -0.502 29.205 29.700 0.012 0.000 0.741 11 E HN 0.474 nan 8.360 nan 0.000 0.458 12 T N 0.874 115.395 114.554 -0.055 0.000 2.777 12 T HA -0.066 4.285 4.350 0.001 0.000 0.266 12 T C 1.804 176.425 174.700 -0.130 0.000 1.040 12 T CA 1.228 63.270 62.100 -0.096 0.000 1.141 12 T CB -0.186 68.606 68.868 -0.128 0.000 0.868 12 T HN 0.138 nan 8.240 nan 0.000 0.444 13 L N 0.767 121.894 121.223 -0.160 0.000 2.056 13 L HA -0.060 4.280 4.340 0.001 0.000 0.207 13 L C 2.666 179.427 176.870 -0.181 0.000 1.078 13 L CA 0.883 55.599 54.840 -0.207 0.000 0.749 13 L CB -0.860 41.034 42.059 -0.275 0.000 0.901 13 L HN 0.153 nan 8.230 nan 0.000 0.433 14 V N 0.379 120.209 119.914 -0.141 0.000 2.343 14 V HA -0.265 3.856 4.120 0.001 0.000 0.247 14 V C 2.262 178.319 176.094 -0.062 0.000 1.051 14 V CA 1.786 64.038 62.300 -0.080 0.000 1.036 14 V CB -0.675 31.153 31.823 0.009 0.000 0.654 14 V HN 0.513 nan 8.190 nan 0.000 0.451 15 N N 0.220 118.884 118.700 -0.060 0.000 2.142 15 N HA -0.068 4.672 4.740 0.001 0.000 0.186 15 N C 1.819 177.284 175.510 -0.075 0.000 1.023 15 N CA 1.257 54.281 53.050 -0.044 0.000 0.852 15 N CB -0.327 38.140 38.487 -0.033 0.000 0.998 15 N HN 0.394 nan 8.380 nan 0.000 0.424 16 L N 0.703 121.823 121.223 -0.172 0.000 2.093 16 L HA -0.042 4.299 4.340 0.001 0.000 0.208 16 L C 2.312 178.997 176.870 -0.308 0.000 1.085 16 L CA 0.926 55.535 54.840 -0.385 0.000 0.755 16 L CB -0.353 41.450 42.059 -0.426 0.000 0.904 16 L HN 0.109 nan 8.230 nan 0.000 0.435 17 A N -0.244 122.480 122.820 -0.161 0.000 2.067 17 A HA -0.086 4.234 4.320 0.001 0.000 0.217 17 A C 1.612 179.191 177.584 -0.009 0.000 1.156 17 A CA 1.438 53.426 52.037 -0.082 0.000 0.683 17 A CB -0.333 18.614 19.000 -0.089 0.000 0.808 17 A HN 0.471 nan 8.150 nan 0.000 0.455 18 N N -1.212 117.490 118.700 0.002 0.000 2.181 18 N HA 0.100 4.841 4.740 0.001 0.000 0.207 18 N C 0.116 175.660 175.510 0.056 0.000 1.182 18 N CA -0.058 53.008 53.050 0.027 0.000 0.893 18 N CB 0.433 38.925 38.487 0.009 0.000 1.032 18 N HN 0.246 nan 8.380 nan 0.000 0.513 19 Q N 0.564 120.423 119.800 0.099 0.000 2.193 19 Q HA 0.154 4.495 4.340 0.001 0.000 0.246 19 Q C -0.728 175.361 176.000 0.149 0.000 0.959 19 Q CA -0.430 55.443 55.803 0.116 0.000 0.904 19 Q CB 1.003 29.813 28.738 0.119 0.000 1.238 19 Q HN 0.119 nan 8.270 nan 0.000 0.469 20 D N 1.378 121.807 120.400 0.047 0.000 2.458 20 D HA 0.019 4.660 4.640 0.001 0.000 0.243 20 D C -1.651 174.507 176.300 -0.236 0.000 1.146 20 D CA -1.409 52.563 54.000 -0.048 0.000 0.877 20 D CB 0.912 41.688 40.800 -0.040 0.000 1.176 20 D HN 0.109 nan 8.370 nan 0.000 0.461 21 P HA -0.185 nan 4.420 nan 0.000 0.218 21 P C 0.955 177.942 177.300 -0.523 0.000 1.146 21 P CA 1.012 63.487 63.100 -1.041 0.000 0.820 21 P CB 0.272 31.672 31.700 -0.499 0.000 0.778 22 E N 0.477 120.532 120.200 -0.240 0.000 2.130 22 E HA -0.224 4.126 4.350 0.001 0.000 0.196 22 E C 1.711 178.280 176.600 -0.052 0.000 0.998 22 E CA 1.372 57.708 56.400 -0.108 0.000 0.806 22 E CB -0.599 29.064 29.700 -0.062 0.000 0.738 22 E HN 0.351 nan 8.360 nan 0.000 0.459 23 Q N -1.468 118.315 119.800 -0.028 0.000 2.247 23 Q HA 0.015 4.355 4.340 0.001 0.000 0.204 23 Q C 1.066 177.158 176.000 0.153 0.000 0.872 23 Q CA 0.183 56.020 55.803 0.056 0.000 0.951 23 Q CB -0.309 28.465 28.738 0.059 0.000 1.099 23 Q HN 0.559 nan 8.270 nan 0.000 0.501 24 H N 1.186 120.269 119.070 0.021 0.000 2.352 24 H HA -0.082 4.475 4.556 0.001 0.000 0.299 24 H C 2.164 177.519 175.328 0.045 0.000 1.097 24 H CA 1.212 57.275 56.048 0.025 0.000 1.311 24 H CB 0.325 30.102 29.762 0.026 0.000 1.377 24 H HN 0.482 nan 8.280 nan 0.000 0.504 25 A N 0.496 123.429 122.820 0.188 0.000 1.908 25 A HA -0.196 4.124 4.320 0.001 0.000 0.218 25 A C 2.439 180.094 177.584 0.118 0.000 1.181 25 A CA 2.190 54.312 52.037 0.143 0.000 0.627 25 A CB -0.900 18.163 19.000 0.106 0.000 0.818 25 A HN 0.352 nan 8.150 nan 0.000 0.445 26 T N 0.028 114.639 114.554 0.096 0.000 2.857 26 T HA 0.002 4.352 4.350 0.001 0.000 0.266 26 T C 1.770 176.510 174.700 0.066 0.000 1.048 26 T CA 1.256 63.402 62.100 0.076 0.000 1.139 26 T CB -0.343 68.561 68.868 0.059 0.000 0.874 26 T HN 0.419 nan 8.240 nan 0.000 0.455 27 I N 0.737 121.346 120.570 0.065 0.000 2.226 27 I HA -0.177 3.994 4.170 0.001 0.000 0.245 27 I C 2.799 178.910 176.117 -0.009 0.000 1.100 27 I CA 1.313 62.628 61.300 0.025 0.000 1.374 27 I CB -0.275 37.736 38.000 0.018 0.000 1.057 27 I HN 0.144 nan 8.210 nan 0.000 0.413 28 R N 0.128 120.637 120.500 0.015 0.000 2.066 28 R HA -0.210 4.130 4.340 0.001 0.000 0.232 28 R C 2.326 178.633 176.300 0.011 0.000 1.131 28 R CA 1.390 57.473 56.100 -0.028 0.000 0.955 28 R CB -0.424 29.940 30.300 0.107 0.000 0.851 28 R HN 0.229 nan 8.270 nan 0.000 0.432 29 Q N 1.173 121.073 119.800 0.168 0.000 2.170 29 Q HA -0.157 4.184 4.340 0.001 0.000 0.203 29 Q C 1.613 177.709 176.000 0.160 0.000 0.976 29 Q CA 1.659 57.617 55.803 0.259 0.000 0.858 29 Q CB -0.398 28.446 28.738 0.176 0.000 0.907 29 Q HN 0.339 nan 8.270 nan 0.000 0.433 30 N N -0.724 118.021 118.700 0.074 0.000 2.069 30 N HA -0.197 4.544 4.740 0.001 0.000 0.191 30 N C 1.734 177.256 175.510 0.020 0.000 1.031 30 N CA 1.370 54.448 53.050 0.045 0.000 0.852 30 N CB -0.134 38.367 38.487 0.024 0.000 1.018 30 N HN 0.354 nan 8.380 nan 0.000 0.423 31 L N 0.653 121.842 121.223 -0.056 0.000 2.083 31 L HA -0.123 4.218 4.340 0.001 0.000 0.209 31 L C 1.737 178.563 176.870 -0.074 0.000 1.083 31 L CA 1.497 56.268 54.840 -0.116 0.000 0.752 31 L CB -0.962 40.953 42.059 -0.241 0.000 0.899 31 L HN 0.193 nan 8.230 nan 0.000 0.433 32 Y N 0.227 120.540 120.300 0.022 0.000 2.224 32 Y HA -0.163 4.388 4.550 0.001 0.000 0.289 32 Y C 2.627 178.542 175.900 0.026 0.000 1.146 32 Y CA 1.387 59.502 58.100 0.025 0.000 1.182 32 Y CB -0.462 38.017 38.460 0.032 0.000 0.983 32 Y HN 0.256 nan 8.280 nan 0.000 0.524 33 E N 0.167 120.477 120.200 0.184 0.000 2.110 33 E HA -0.201 4.150 4.350 0.001 0.000 0.193 33 E C 1.998 178.649 176.600 0.086 0.000 0.988 33 E CA 1.193 57.662 56.400 0.115 0.000 0.804 33 E CB -0.314 29.438 29.700 0.088 0.000 0.745 33 E HN 0.648 nan 8.360 nan 0.000 0.458 34 Q N -0.078 119.764 119.800 0.070 0.000 2.172 34 Q HA 0.007 4.347 4.340 0.001 0.000 0.200 34 Q C 2.273 178.310 176.000 0.061 0.000 0.964 34 Q CA 0.779 56.615 55.803 0.057 0.000 0.855 34 Q CB 0.072 28.832 28.738 0.036 0.000 0.918 34 Q HN 0.258 nan 8.270 nan 0.000 0.444 35 L N -0.113 121.151 121.223 0.068 0.000 2.354 35 L HA 0.064 4.404 4.340 0.001 0.000 0.212 35 L C 0.210 177.129 176.870 0.082 0.000 1.091 35 L CA -0.020 54.862 54.840 0.070 0.000 0.828 35 L CB -0.079 42.018 42.059 0.063 0.000 0.973 35 L HN 0.202 nan 8.230 nan 0.000 0.461 36 D N 1.109 121.568 120.400 0.099 0.000 2.735 36 D HA -0.178 4.463 4.640 0.001 0.000 0.235 36 D C -0.688 175.658 176.300 0.077 0.000 1.175 36 D CA 0.358 54.409 54.000 0.084 0.000 0.683 36 D CB -0.523 40.314 40.800 0.062 0.000 1.008 36 D HN -0.121 nan 8.370 nan 0.000 0.416 37 L N 0.899 122.179 121.223 0.095 0.000 2.375 37 L HA 0.634 4.975 4.340 0.001 0.000 0.268 37 L C -1.450 175.456 176.870 0.059 0.000 1.058 37 L CA -1.853 53.033 54.840 0.076 0.000 0.803 37 L CB 0.262 42.376 42.059 0.092 0.000 1.212 37 L HN 0.040 nan 8.230 nan 0.000 0.451 38 P HA 0.083 nan 4.420 nan 0.000 0.272 38 P C 0.622 177.963 177.300 0.067 0.000 1.230 38 P CA -0.297 62.842 63.100 0.066 0.000 0.788 38 P CB 0.395 32.130 31.700 0.058 0.000 0.949 39 F N 2.715 122.642 119.950 -0.037 0.000 2.120 39 F HA -0.298 4.230 4.527 0.001 0.000 0.300 39 F C 1.843 177.624 175.800 -0.032 0.000 1.095 39 F CA 2.428 60.390 58.000 -0.063 0.000 1.249 39 F CB -0.440 38.519 39.000 -0.069 0.000 0.995 39 F HN 0.358 nan 8.300 nan 0.000 0.480 40 D N 0.225 120.610 120.400 -0.025 0.000 2.123 40 D HA -0.248 4.393 4.640 0.001 0.000 0.196 40 D C 1.785 177.990 176.300 -0.159 0.000 0.992 40 D CA 1.816 55.751 54.000 -0.108 0.000 0.833 40 D CB -0.841 39.976 40.800 0.029 0.000 0.954 40 D HN 0.386 nan 8.370 nan 0.000 0.455 41 K N -0.042 120.307 120.400 -0.085 0.000 2.167 41 K HA -0.029 4.292 4.320 0.001 0.000 0.203 41 K C 2.534 179.109 176.600 -0.041 0.000 1.052 41 K CA 0.649 56.910 56.287 -0.044 0.000 0.956 41 K CB -0.045 32.457 32.500 0.004 0.000 0.735 41 K HN 0.249 nan 8.250 nan 0.000 0.451 42 Q N 0.674 120.417 119.800 -0.095 0.000 2.084 42 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 42 Q C 2.131 178.090 176.000 -0.068 0.000 0.978 42 Q CA 1.078 56.876 55.803 -0.009 0.000 0.844 42 Q CB -0.115 28.432 28.738 -0.318 0.000 0.898 42 Q HN 0.157 nan 8.270 nan 0.000 0.426 43 L N 0.494 121.488 121.223 -0.383 0.000 2.083 43 L HA -0.111 4.230 4.340 0.001 0.000 0.209 43 L C 2.109 178.949 176.870 -0.050 0.000 1.083 43 L CA 1.940 56.596 54.840 -0.305 0.000 0.752 43 L CB -0.663 41.063 42.059 -0.554 0.000 0.899 43 L HN 0.116 nan 8.230 nan 0.000 0.433 44 A N -0.771 122.013 122.820 -0.059 0.000 1.898 44 A HA -0.177 4.144 4.320 0.001 0.000 0.216 44 A C 2.209 179.803 177.584 0.018 0.000 1.181 44 A CA 1.746 53.776 52.037 -0.012 0.000 0.620 44 A CB -0.955 18.033 19.000 -0.020 0.000 0.819 44 A HN 0.464 nan 8.150 nan 0.000 0.442 45 L N -1.607 119.645 121.223 0.048 0.000 2.046 45 L HA -0.138 4.203 4.340 0.001 0.000 0.208 45 L C 2.259 179.162 176.870 0.056 0.000 1.077 45 L CA 2.346 57.212 54.840 0.044 0.000 0.747 45 L CB -0.921 41.183 42.059 0.075 0.000 0.896 45 L HN 0.519 nan 8.230 nan 0.000 0.432 46 Y N 0.097 120.424 120.300 0.046 0.000 2.133 46 Y HA -0.132 4.419 4.550 0.001 0.000 0.287 46 Y C 2.408 178.307 175.900 -0.001 0.000 1.134 46 Y CA 1.958 60.088 58.100 0.050 0.000 1.133 46 Y CB -0.570 37.951 38.460 0.101 0.000 0.987 46 Y HN 0.219 nan 8.280 nan 0.000 0.502 47 A N -0.385 122.479 122.820 0.073 0.000 1.969 47 A HA -0.030 4.290 4.320 0.001 0.000 0.218 47 A C 2.309 179.838 177.584 -0.091 0.000 1.169 47 A CA 1.622 53.651 52.037 -0.014 0.000 0.635 47 A CB -1.432 17.608 19.000 0.067 0.000 0.810 47 A HN 0.589 nan 8.150 nan 0.000 0.445 48 G N -2.355 106.400 108.800 -0.075 0.000 2.744 48 G HA2 0.372 4.332 3.960 0.001 0.000 0.211 48 G HA3 0.372 4.332 3.960 0.001 0.000 0.211 48 G C 1.029 175.860 174.900 -0.115 0.000 1.146 48 G CA 1.166 46.218 45.100 -0.080 0.000 0.787 48 G HN 0.831 nan 8.290 nan 0.000 0.534 49 A N -0.390 122.340 122.820 -0.150 0.000 1.773 49 A HA 0.407 4.728 4.320 0.001 0.000 0.210 49 A C 1.985 179.431 177.584 -0.229 0.000 1.775 49 A CA 0.079 52.013 52.037 -0.172 0.000 1.157 49 A CB -0.212 18.703 19.000 -0.143 0.000 1.119 49 A HN 0.098 nan 8.150 nan 0.000 0.501 50 L N 0.369 121.437 121.223 -0.258 0.000 2.056 50 L HA -0.038 4.303 4.340 0.001 0.000 0.207 50 L C 2.753 179.373 176.870 -0.416 0.000 1.078 50 L CA 1.505 56.171 54.840 -0.289 0.000 0.749 50 L CB -0.852 41.097 42.059 -0.182 0.000 0.901 50 L HN 0.499 nan 8.230 nan 0.000 0.433 51 G N 0.690 109.046 108.800 -0.740 0.000 2.433 51 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 51 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 51 G C -0.666 174.036 174.900 -0.331 0.000 1.186 51 G CA 0.668 45.333 45.100 -0.725 0.000 0.779 51 G HN 0.309 nan 8.290 nan 0.000 0.543 52 P HA -0.034 nan 4.420 nan 0.000 0.215 52 P C 2.197 179.404 177.300 -0.154 0.000 1.153 52 P CA 1.964 64.963 63.100 -0.168 0.000 0.853 52 P CB -0.119 31.492 31.700 -0.148 0.000 0.788 53 A N -0.772 121.934 122.820 -0.190 0.000 1.933 53 A HA -0.160 4.161 4.320 0.001 0.000 0.218 53 A C 2.303 179.771 177.584 -0.194 0.000 1.175 53 A CA 2.102 54.026 52.037 -0.188 0.000 0.628 53 A CB -1.466 17.401 19.000 -0.221 0.000 0.814 53 A HN 0.127 nan 8.150 nan 0.000 0.444 54 S N 0.239 115.812 115.700 -0.212 0.000 2.406 54 S HA -0.105 4.365 4.470 0.001 0.000 0.228 54 S C 2.125 176.730 174.600 0.009 0.000 1.020 54 S CA 1.436 59.535 58.200 -0.168 0.000 0.965 54 S CB -0.284 62.867 63.200 -0.081 0.000 0.798 54 S HN 0.873 nan 8.310 nan 0.000 0.488 55 S N 0.618 116.299 115.700 -0.030 0.000 2.603 55 S HA 0.318 4.789 4.470 0.001 0.000 0.220 55 S C 1.373 175.972 174.600 -0.002 0.000 0.967 55 S CA 0.584 58.785 58.200 0.001 0.000 0.920 55 S CB -0.215 62.972 63.200 -0.021 0.000 0.773 55 S HN 0.765 nan 8.310 nan 0.000 0.529 56 G N 1.466 110.254 108.800 -0.020 0.000 2.160 56 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 56 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 56 G C 0.452 175.333 174.900 -0.031 0.000 1.022 56 G CA 0.390 45.480 45.100 -0.018 0.000 0.741 56 G HN 0.557 nan 8.290 nan 0.000 0.508 57 K N -1.288 119.083 120.400 -0.049 0.000 2.374 57 K HA 0.377 4.697 4.320 0.001 0.000 0.196 57 K C 1.554 178.120 176.600 -0.057 0.000 1.023 57 K CA 0.152 56.410 56.287 -0.048 0.000 1.103 57 K CB 0.287 32.755 32.500 -0.053 0.000 0.848 57 K HN 0.335 nan 8.250 nan 0.000 0.528 58 L N 0.140 121.321 121.223 -0.071 0.000 2.956 58 L HA 0.137 4.477 4.340 0.001 0.000 0.188 58 L C 0.541 177.374 176.870 -0.062 0.000 1.348 58 L CA 0.634 55.426 54.840 -0.080 0.000 2.334 58 L CB -0.479 41.509 42.059 -0.119 0.000 2.247 58 L HN 0.043 nan 8.230 nan 0.000 1.007 59 E N -0.642 119.513 120.200 -0.075 0.000 3.562 59 E HA -0.267 4.084 4.350 0.001 0.000 0.298 59 E C 0.012 176.596 176.600 -0.026 0.000 0.830 59 E CA 0.819 57.188 56.400 -0.051 0.000 1.013 59 E CB -1.214 28.467 29.700 -0.031 0.000 1.510 59 E HN 0.412 nan 8.360 nan 0.000 0.463 60 N N -0.661 118.025 118.700 -0.023 0.000 2.269 60 N HA 0.124 4.865 4.740 0.001 0.000 0.304 60 N C 0.389 175.940 175.510 0.067 0.000 1.072 60 N CA -0.112 52.951 53.050 0.021 0.000 0.802 60 N CB 1.169 39.662 38.487 0.011 0.000 1.348 60 N HN 0.181 nan 8.380 nan 0.000 0.484 61 H N 1.782 120.851 119.070 -0.002 0.000 2.265 61 H HA -0.253 4.304 4.556 0.002 0.000 0.293 61 H C 1.019 176.362 175.328 0.025 0.000 1.089 61 H CA 2.436 58.509 56.048 0.041 0.000 1.244 61 H CB 0.441 30.240 29.762 0.062 0.000 1.355 61 H HN 0.692 nan 8.280 nan 0.000 0.485 62 E N 0.412 120.619 120.200 0.011 0.000 2.058 62 E HA -0.153 4.198 4.350 0.001 0.000 0.194 62 E C 2.270 178.847 176.600 -0.038 0.000 0.997 62 E CA 1.440 57.789 56.400 -0.085 0.000 0.801 62 E CB -0.432 29.218 29.700 -0.082 0.000 0.746 62 E HN 0.544 nan 8.360 nan 0.000 0.450 63 A N 0.374 123.177 122.820 -0.029 0.000 1.933 63 A HA -0.138 4.183 4.320 0.001 0.000 0.218 63 A C 2.351 179.888 177.584 -0.079 0.000 1.175 63 A CA 1.496 53.504 52.037 -0.049 0.000 0.628 63 A CB -0.649 18.323 19.000 -0.047 0.000 0.814 63 A HN 0.370 nan 8.150 nan 0.000 0.444 64 I N -1.004 119.506 120.570 -0.100 0.000 2.202 64 I HA -0.184 3.987 4.170 0.001 0.000 0.242 64 I C 2.832 178.818 176.117 -0.219 0.000 1.091 64 I CA 1.471 62.632 61.300 -0.231 0.000 1.368 64 I CB -0.291 37.476 38.000 -0.387 0.000 1.058 64 I HN 0.423 nan 8.210 nan 0.000 0.410 65 S N 1.083 116.757 115.700 -0.044 0.000 2.382 65 S HA -0.179 4.291 4.470 0.001 0.000 0.228 65 S C 1.837 176.450 174.600 0.022 0.000 1.027 65 S CA 1.607 59.867 58.200 0.101 0.000 0.991 65 S CB -0.291 63.018 63.200 0.182 0.000 0.823 65 S HN 0.402 nan 8.310 nan 0.000 0.469 66 N N 1.565 120.253 118.700 -0.020 0.000 2.142 66 N HA 0.032 4.773 4.740 0.001 0.000 0.186 66 N C 1.949 177.435 175.510 -0.040 0.000 1.023 66 N CA 1.268 54.301 53.050 -0.027 0.000 0.852 66 N CB -0.789 37.677 38.487 -0.035 0.000 0.998 66 N HN 0.520 nan 8.380 nan 0.000 0.424 67 A N 0.997 123.777 122.820 -0.068 0.000 1.877 67 A HA -0.072 4.249 4.320 0.001 0.000 0.216 67 A C 2.548 180.090 177.584 -0.071 0.000 1.186 67 A CA 1.277 53.266 52.037 -0.081 0.000 0.620 67 A CB -0.814 18.115 19.000 -0.117 0.000 0.822 67 A HN 0.085 nan 8.150 nan 0.000 0.443 68 V N 0.826 120.696 119.914 -0.074 0.000 2.255 68 V HA -0.271 3.849 4.120 0.001 0.000 0.247 68 V C 2.213 178.305 176.094 -0.003 0.000 1.051 68 V CA 2.387 64.666 62.300 -0.035 0.000 1.018 68 V CB -0.904 30.931 31.823 0.020 0.000 0.641 68 V HN 0.505 nan 8.190 nan 0.000 0.445 69 D N 0.024 120.431 120.400 0.012 0.000 2.123 69 D HA -0.122 4.518 4.640 0.001 0.000 0.196 69 D C 2.441 178.740 176.300 -0.002 0.000 0.992 69 D CA 1.700 55.707 54.000 0.013 0.000 0.833 69 D CB -0.278 40.532 40.800 0.017 0.000 0.954 69 D HN 0.395 nan 8.370 nan 0.000 0.455 70 S N -0.144 115.549 115.700 -0.013 0.000 2.355 70 S HA -0.080 4.390 4.470 0.001 0.000 0.222 70 S C 2.311 176.901 174.600 -0.017 0.000 1.031 70 S CA 0.458 58.648 58.200 -0.016 0.000 0.993 70 S CB -0.189 62.997 63.200 -0.024 0.000 0.859 70 S HN 0.076 nan 8.310 nan 0.000 0.453 71 V N 1.598 121.497 119.914 -0.024 0.000 2.427 71 V HA -0.115 4.006 4.120 0.001 0.000 0.248 71 V C 2.291 178.378 176.094 -0.013 0.000 1.051 71 V CA 1.242 63.528 62.300 -0.023 0.000 1.048 71 V CB -0.627 31.173 31.823 -0.037 0.000 0.666 71 V HN 0.318 nan 8.190 nan 0.000 0.456 72 V N -0.261 119.647 119.914 -0.010 0.000 2.392 72 V HA -0.359 3.761 4.120 0.001 0.000 0.249 72 V C 2.406 178.501 176.094 0.001 0.000 1.059 72 V CA 2.428 64.727 62.300 -0.002 0.000 1.051 72 V CB -0.650 31.176 31.823 0.004 0.000 0.658 72 V HN 0.633 nan 8.190 nan 0.000 0.455 73 Q N -0.420 119.381 119.800 0.000 0.000 2.084 73 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 73 Q C 2.227 178.228 176.000 0.001 0.000 0.978 73 Q CA 1.742 57.546 55.803 0.001 0.000 0.844 73 Q CB -0.133 28.605 28.738 -0.000 0.000 0.898 73 Q HN 0.619 nan 8.270 nan 0.000 0.426 74 L N 0.190 121.412 121.223 -0.002 0.000 2.141 74 L HA -0.169 4.171 4.340 0.001 0.000 0.209 74 L C 2.251 179.122 176.870 0.001 0.000 1.094 74 L CA 0.670 55.509 54.840 -0.002 0.000 0.763 74 L CB -0.245 41.811 42.059 -0.006 0.000 0.908 74 L HN 0.298 nan 8.230 nan 0.000 0.437 75 L N -0.254 120.970 121.223 0.003 0.000 2.291 75 L HA -0.088 4.252 4.340 0.001 0.000 0.214 75 L C 1.061 177.937 176.870 0.011 0.000 1.120 75 L CA 0.372 55.216 54.840 0.007 0.000 0.799 75 L CB -0.361 41.703 42.059 0.008 0.000 0.925 75 L HN 0.383 nan 8.230 nan 0.000 0.446 76 E N 0.429 120.634 120.200 0.009 0.000 2.214 76 E HA 0.622 4.973 4.350 0.001 0.000 0.274 76 E C -0.594 176.011 176.600 0.009 0.000 0.977 76 E CA -0.601 55.806 56.400 0.011 0.000 0.827 76 E CB 2.063 31.769 29.700 0.011 0.000 1.130 76 E HN 0.065 nan 8.360 nan 0.000 0.394 77 I N 0.000 120.576 120.570 0.010 0.000 0.000 77 I HA 0.000 4.171 4.170 0.001 0.000 0.000 77 I CA 0.000 61.306 61.300 0.009 0.000 0.000 77 I CB 0.000 38.006 38.000 0.011 0.000 0.000 77 I HN 0.000 nan 8.210 nan 0.000 0.000