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 2nvu_1_J DATA FIRST_RESID 1 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LALRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.289 176.300 -0.019 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 1 M CB 0.000 32.589 32.600 -0.018 0.000 0.000 2 L N 3.977 125.188 121.223 -0.021 0.000 2.385 2 L HA 0.826 5.166 4.340 0.000 0.000 0.273 2 L C -0.824 176.026 176.870 -0.034 0.000 0.990 2 L CA -0.346 54.480 54.840 -0.024 0.000 0.821 2 L CB 1.817 43.866 42.059 -0.017 0.000 1.279 2 L HN 0.632 nan 8.230 nan 0.000 0.412 3 I N -0.665 119.880 120.570 -0.042 0.000 2.913 3 I HA 0.830 5.000 4.170 0.000 0.000 0.302 3 I C -1.327 174.757 176.117 -0.056 0.000 1.246 3 I CA -0.919 60.346 61.300 -0.059 0.000 1.010 3 I CB 2.554 40.503 38.000 -0.085 0.000 1.259 3 I HN 0.400 nan 8.210 nan 0.000 0.434 4 K N 3.653 124.014 120.400 -0.065 0.000 2.426 4 K HA 0.685 5.005 4.320 0.000 0.000 0.251 4 K C -1.164 175.382 176.600 -0.090 0.000 0.941 4 K CA -0.877 55.372 56.287 -0.062 0.000 0.808 4 K CB 2.867 35.339 32.500 -0.047 0.000 1.265 4 K HN 0.605 nan 8.250 nan 0.000 0.432 5 V N -0.273 119.595 119.914 -0.077 0.000 2.350 5 V HA 0.433 4.553 4.120 0.000 0.000 0.285 5 V C -0.587 175.471 176.094 -0.059 0.000 1.014 5 V CA -0.651 61.596 62.300 -0.088 0.000 0.831 5 V CB 1.247 33.033 31.823 -0.062 0.000 1.000 5 V HN 0.703 nan 8.190 nan 0.000 0.433 6 K N 5.140 125.490 120.400 -0.084 0.000 2.294 6 K HA 0.238 4.558 4.320 0.000 0.000 0.288 6 K C 0.576 177.221 176.600 0.076 0.000 1.072 6 K CA 0.258 56.562 56.287 0.028 0.000 0.960 6 K CB 0.056 32.647 32.500 0.151 0.000 1.043 6 K HN 1.032 nan 8.250 nan 0.000 0.455 7 T N 1.711 116.291 114.554 0.043 0.000 2.907 7 T HA 0.017 4.367 4.350 0.000 0.000 0.298 7 T C 1.319 176.049 174.700 0.050 0.000 1.017 7 T CA -0.945 61.178 62.100 0.039 0.000 1.118 7 T CB 1.052 69.931 68.868 0.020 0.000 0.948 7 T HN 0.548 nan 8.240 nan 0.000 0.531 8 L N 3.288 124.537 121.223 0.044 0.000 1.978 8 L HA -0.115 4.225 4.340 0.000 0.000 0.218 8 L C 2.702 179.586 176.870 0.025 0.000 1.075 8 L CA 2.862 57.723 54.840 0.034 0.000 0.767 8 L CB -1.565 40.506 42.059 0.020 0.000 0.890 8 L HN 1.046 nan 8.230 nan 0.000 0.434 9 T N -2.350 112.215 114.554 0.018 0.000 3.179 9 T HA 0.138 4.488 4.350 0.000 0.000 0.269 9 T C 1.294 176.004 174.700 0.016 0.000 1.187 9 T CA 0.721 62.829 62.100 0.013 0.000 1.054 9 T CB -1.130 67.744 68.868 0.010 0.000 0.874 9 T HN 0.933 nan 8.240 nan 0.000 0.568 10 G N -0.094 108.721 108.800 0.025 0.000 2.168 10 G HA2 -0.163 3.797 3.960 0.000 0.000 0.197 10 G HA3 -0.163 3.797 3.960 0.000 0.000 0.197 10 G C -0.178 174.740 174.900 0.030 0.000 0.997 10 G CA -0.184 44.933 45.100 0.028 0.000 0.658 10 G HN 0.755 nan 8.290 nan 0.000 0.513 11 K N 1.380 121.797 120.400 0.027 0.000 2.265 11 K HA 0.630 4.950 4.320 0.000 0.000 0.267 11 K C -0.277 176.333 176.600 0.018 0.000 0.994 11 K CA -0.660 55.639 56.287 0.020 0.000 0.860 11 K CB 0.767 33.274 32.500 0.012 0.000 1.099 11 K HN 0.194 nan 8.250 nan 0.000 0.448 12 E N 4.034 124.240 120.200 0.011 0.000 2.001 12 E HA 0.209 4.559 4.350 0.000 0.000 0.279 12 E C -0.489 176.104 176.600 -0.013 0.000 1.045 12 E CA -0.132 56.264 56.400 -0.006 0.000 0.833 12 E CB 0.651 30.346 29.700 -0.009 0.000 1.077 12 E HN 0.509 nan 8.360 nan 0.000 0.397 13 I N 3.108 123.668 120.570 -0.017 0.000 2.421 13 I HA -0.018 4.152 4.170 0.000 0.000 0.291 13 I C -0.033 176.069 176.117 -0.024 0.000 1.089 13 I CA -0.039 61.251 61.300 -0.017 0.000 1.354 13 I CB 0.295 38.287 38.000 -0.014 0.000 1.413 13 I HN 0.432 nan 8.210 nan 0.000 0.513 14 E N 8.266 128.454 120.200 -0.020 0.000 1.944 14 E HA 0.156 4.506 4.350 0.000 0.000 0.272 14 E C -0.148 176.440 176.600 -0.021 0.000 1.195 14 E CA 0.149 56.536 56.400 -0.022 0.000 0.926 14 E CB 0.594 30.284 29.700 -0.017 0.000 1.051 14 E HN 0.592 nan 8.360 nan 0.000 0.404 15 I N 3.482 124.036 120.570 -0.026 0.000 3.137 15 I HA 0.040 4.210 4.170 0.000 0.000 0.343 15 I C -0.452 175.649 176.117 -0.027 0.000 1.394 15 I CA -0.606 60.679 61.300 -0.024 0.000 0.952 15 I CB 0.235 38.219 38.000 -0.026 0.000 1.921 15 I HN 0.307 nan 8.210 nan 0.000 0.530 16 D N 3.089 123.475 120.400 -0.025 0.000 2.973 16 D HA -0.040 4.600 4.640 0.000 0.000 0.214 16 D C -0.063 176.221 176.300 -0.026 0.000 1.079 16 D CA 1.382 55.367 54.000 -0.025 0.000 0.797 16 D CB 1.210 41.999 40.800 -0.019 0.000 1.168 16 D HN 0.283 nan 8.370 nan 0.000 0.515 17 I N 1.287 121.839 120.570 -0.030 0.000 3.042 17 I HA 0.142 4.312 4.170 0.000 0.000 0.310 17 I C 0.233 176.334 176.117 -0.026 0.000 1.117 17 I CA -0.931 60.352 61.300 -0.029 0.000 1.003 17 I CB 2.159 40.136 38.000 -0.038 0.000 1.228 17 I HN 0.073 nan 8.210 nan 0.000 0.443 18 E N 3.323 123.510 120.200 -0.021 0.000 2.250 18 E HA 0.330 4.680 4.350 0.000 0.000 0.265 18 E C -1.994 174.596 176.600 -0.017 0.000 1.033 18 E CA -1.821 54.569 56.400 -0.016 0.000 0.888 18 E CB 1.006 30.699 29.700 -0.012 0.000 1.151 18 E HN 0.239 nan 8.360 nan 0.000 0.412 19 P HA -0.095 nan 4.420 nan 0.000 0.213 19 P C 1.060 178.358 177.300 -0.003 0.000 1.170 19 P CA 1.913 65.007 63.100 -0.009 0.000 0.889 19 P CB -0.047 31.648 31.700 -0.008 0.000 0.782 20 T N -3.588 110.964 114.554 -0.004 0.000 3.139 20 T HA -0.066 4.284 4.350 0.000 0.000 0.267 20 T C 0.475 175.176 174.700 0.001 0.000 1.164 20 T CA 0.459 62.559 62.100 -0.001 0.000 1.075 20 T CB -1.112 67.755 68.868 -0.003 0.000 0.904 20 T HN -0.028 nan 8.240 nan 0.000 0.540 21 D N 2.261 122.660 120.400 -0.001 0.000 2.424 21 D HA 0.225 4.865 4.640 0.000 0.000 0.244 21 D C 0.251 176.555 176.300 0.007 0.000 1.134 21 D CA 0.085 54.084 54.000 -0.001 0.000 0.881 21 D CB 0.823 41.617 40.800 -0.009 0.000 1.191 21 D HN 0.396 nan 8.370 nan 0.000 0.445 22 K N 1.017 121.422 120.400 0.009 0.000 2.154 22 K HA 0.155 4.475 4.320 0.000 0.000 0.264 22 K C 1.203 177.810 176.600 0.012 0.000 1.008 22 K CA -0.740 55.558 56.287 0.019 0.000 0.937 22 K CB 1.379 33.889 32.500 0.018 0.000 1.002 22 K HN 0.080 nan 8.250 nan 0.000 0.469 23 V N 1.756 121.682 119.914 0.021 0.000 2.546 23 V HA -0.272 3.848 4.120 0.000 0.000 0.254 23 V C 2.327 178.415 176.094 -0.010 0.000 1.076 23 V CA 2.126 64.423 62.300 -0.004 0.000 1.087 23 V CB -0.796 31.026 31.823 -0.002 0.000 0.674 23 V HN 0.905 nan 8.190 nan 0.000 0.470 24 E N 0.591 120.792 120.200 0.001 0.000 2.333 24 E HA -0.223 4.127 4.350 0.000 0.000 0.198 24 E C 2.215 178.812 176.600 -0.005 0.000 1.007 24 E CA 0.957 57.356 56.400 -0.001 0.000 0.845 24 E CB -0.028 29.675 29.700 0.005 0.000 0.766 24 E HN 0.619 nan 8.360 nan 0.000 0.507 25 R N 0.169 120.665 120.500 -0.007 0.000 2.161 25 R HA 0.063 4.403 4.340 0.000 0.000 0.213 25 R C 2.444 178.736 176.300 -0.013 0.000 1.055 25 R CA 0.809 56.904 56.100 -0.009 0.000 0.996 25 R CB -0.164 30.131 30.300 -0.008 0.000 0.901 25 R HN 0.296 nan 8.270 nan 0.000 0.456 26 I N 1.552 122.111 120.570 -0.019 0.000 2.110 26 I HA -0.263 3.907 4.170 0.000 0.000 0.236 26 I C 2.052 178.158 176.117 -0.019 0.000 1.068 26 I CA 1.411 62.696 61.300 -0.025 0.000 1.333 26 I CB -0.536 37.442 38.000 -0.036 0.000 1.054 26 I HN 0.004 nan 8.210 nan 0.000 0.402 27 K N 1.265 121.654 120.400 -0.018 0.000 2.163 27 K HA -0.276 4.044 4.320 0.000 0.000 0.210 27 K C 1.880 178.474 176.600 -0.010 0.000 1.048 27 K CA 2.344 58.624 56.287 -0.013 0.000 0.928 27 K CB -0.505 31.988 32.500 -0.010 0.000 0.716 27 K HN 0.542 nan 8.250 nan 0.000 0.459 28 E N 0.319 120.514 120.200 -0.009 0.000 2.204 28 E HA -0.176 4.174 4.350 0.000 0.000 0.195 28 E C 1.893 178.488 176.600 -0.008 0.000 0.990 28 E CA 0.979 57.374 56.400 -0.007 0.000 0.821 28 E CB -0.076 29.620 29.700 -0.006 0.000 0.750 28 E HN 0.377 nan 8.360 nan 0.000 0.477 29 R N 0.311 120.805 120.500 -0.010 0.000 2.206 29 R HA 0.098 4.438 4.340 0.000 0.000 0.198 29 R C 2.260 178.554 176.300 -0.010 0.000 0.986 29 R CA 0.274 56.368 56.100 -0.010 0.000 1.029 29 R CB 0.046 30.338 30.300 -0.012 0.000 0.966 29 R HN -0.026 nan 8.270 nan 0.000 0.487 30 V N 2.207 122.114 119.914 -0.012 0.000 2.594 30 V HA -0.231 3.889 4.120 0.000 0.000 0.253 30 V C 2.306 178.396 176.094 -0.007 0.000 1.069 30 V CA 2.104 64.398 62.300 -0.010 0.000 1.082 30 V CB -0.460 31.357 31.823 -0.011 0.000 0.680 30 V HN 0.422 nan 8.190 nan 0.000 0.469 31 E N -0.178 120.019 120.200 -0.006 0.000 2.371 31 E HA -0.129 4.221 4.350 0.000 0.000 0.194 31 E C 1.820 178.417 176.600 -0.004 0.000 1.012 31 E CA 0.671 57.068 56.400 -0.004 0.000 0.860 31 E CB 0.188 29.885 29.700 -0.004 0.000 0.811 31 E HN 0.743 nan 8.360 nan 0.000 0.502 32 E N 0.846 121.043 120.200 -0.005 0.000 2.033 32 E HA -0.006 4.344 4.350 0.000 0.000 0.197 32 E C 1.917 178.515 176.600 -0.004 0.000 0.955 32 E CA 0.153 56.550 56.400 -0.004 0.000 0.855 32 E CB 0.037 29.734 29.700 -0.005 0.000 0.841 32 E HN 0.040 nan 8.360 nan 0.000 0.476 33 K N 0.509 120.906 120.400 -0.005 0.000 2.242 33 K HA -0.207 4.113 4.320 0.000 0.000 0.206 33 K C 1.664 178.262 176.600 -0.003 0.000 1.045 33 K CA 1.249 57.534 56.287 -0.004 0.000 0.930 33 K CB 0.047 32.544 32.500 -0.005 0.000 0.726 33 K HN 0.066 nan 8.250 nan 0.000 0.462 34 E N -1.775 118.423 120.200 -0.003 0.000 2.421 34 E HA 0.071 4.421 4.350 0.000 0.000 0.209 34 E C 1.059 177.659 176.600 -0.001 0.000 0.871 34 E CA 0.753 57.152 56.400 -0.002 0.000 1.064 34 E CB 1.018 30.717 29.700 -0.002 0.000 1.075 34 E HN 0.350 nan 8.360 nan 0.000 0.513 35 G N 1.590 110.389 108.800 -0.002 0.000 2.136 35 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 35 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 35 G C 0.161 175.060 174.900 -0.001 0.000 0.989 35 G CA 0.211 45.310 45.100 -0.001 0.000 0.682 35 G HN 0.135 nan 8.290 nan 0.000 0.522 36 I N 1.078 121.647 120.570 -0.001 0.000 2.371 36 I HA 0.294 4.464 4.170 0.000 0.000 0.290 36 I C -1.977 174.139 176.117 -0.001 0.000 1.028 36 I CA -2.947 58.353 61.300 -0.001 0.000 1.345 36 I CB 0.702 38.702 38.000 -0.000 0.000 1.407 36 I HN -0.154 nan 8.210 nan 0.000 0.501 37 P HA 0.156 nan 4.420 nan 0.000 0.271 37 P C -1.965 175.335 177.300 -0.001 0.000 1.216 37 P CA -1.034 62.066 63.100 -0.001 0.000 0.776 37 P CB 0.223 31.923 31.700 0.000 0.000 0.881 38 P HA -0.216 nan 4.420 nan 0.000 0.216 38 P C 1.602 178.902 177.300 -0.001 0.000 1.150 38 P CA 1.560 64.658 63.100 -0.002 0.000 0.843 38 P CB -0.036 31.663 31.700 -0.002 0.000 0.787 39 Q N -0.307 119.493 119.800 0.001 0.000 2.030 39 Q HA -0.196 4.145 4.340 0.000 0.000 0.204 39 Q C 1.200 177.202 176.000 0.002 0.000 0.986 39 Q CA 1.296 57.100 55.803 0.002 0.000 0.843 39 Q CB -0.389 28.350 28.738 0.002 0.000 0.904 39 Q HN 0.433 nan 8.270 nan 0.000 0.420 40 Q N 0.906 120.707 119.800 0.002 0.000 2.600 40 Q HA 0.039 4.379 4.340 0.000 0.000 0.276 40 Q C -0.834 175.168 176.000 0.002 0.000 1.006 40 Q CA 0.252 56.056 55.803 0.002 0.000 0.942 40 Q CB 0.004 28.743 28.738 0.002 0.000 1.383 40 Q HN 0.235 nan 8.270 nan 0.000 0.414 41 Q N 1.153 120.954 119.800 0.002 0.000 2.374 41 Q HA 0.366 4.706 4.340 0.000 0.000 0.250 41 Q C -1.118 174.882 176.000 -0.000 0.000 0.918 41 Q CA -0.748 55.055 55.803 0.001 0.000 0.778 41 Q CB 1.484 30.221 28.738 -0.002 0.000 1.328 41 Q HN 0.100 nan 8.270 nan 0.000 0.445 42 R N 1.995 122.496 120.500 0.002 0.000 2.460 42 R HA 0.629 4.969 4.340 0.000 0.000 0.303 42 R C -0.928 175.373 176.300 0.002 0.000 0.968 42 R CA -0.712 55.389 56.100 0.002 0.000 0.889 42 R CB 0.882 31.186 30.300 0.005 0.000 1.123 42 R HN 0.551 nan 8.270 nan 0.000 0.455 43 L N 3.966 125.185 121.223 -0.007 0.000 2.356 43 L HA 0.589 4.929 4.340 0.000 0.000 0.277 43 L C -0.249 176.618 176.870 -0.006 0.000 0.996 43 L CA -0.476 54.359 54.840 -0.008 0.000 0.822 43 L CB 1.777 43.814 42.059 -0.036 0.000 1.256 43 L HN 0.424 nan 8.230 nan 0.000 0.413 44 I N 2.981 123.569 120.570 0.030 0.000 2.355 44 I HA 0.140 4.310 4.170 0.000 0.000 0.288 44 I C -0.509 175.663 176.117 0.091 0.000 0.999 44 I CA -0.355 60.968 61.300 0.039 0.000 1.163 44 I CB 1.484 39.507 38.000 0.038 0.000 1.316 44 I HN 0.610 nan 8.210 nan 0.000 0.454 45 Y N 5.673 125.922 120.300 -0.084 0.000 2.555 45 Y HA 0.155 4.705 4.550 0.000 0.000 0.259 45 Y C 1.046 176.939 175.900 -0.011 0.000 1.179 45 Y CA -0.233 57.825 58.100 -0.070 0.000 1.230 45 Y CB 0.488 38.846 38.460 -0.169 0.000 1.146 45 Y HN 0.650 nan 8.280 nan 0.000 0.526 46 S N -2.897 112.712 115.700 -0.153 0.000 3.676 46 S HA 0.331 4.801 4.470 0.000 0.000 0.126 46 S C 0.923 175.485 174.600 -0.064 0.000 0.826 46 S CA 0.095 58.189 58.200 -0.177 0.000 1.177 46 S CB -0.591 62.498 63.200 -0.184 0.000 1.034 46 S HN 0.894 nan 8.310 nan 0.000 0.679 47 G N 1.887 110.668 108.800 -0.031 0.000 2.397 47 G HA2 -0.204 3.756 3.960 0.000 0.000 0.211 47 G HA3 -0.204 3.756 3.960 0.000 0.000 0.211 47 G C -0.185 174.720 174.900 0.008 0.000 1.077 47 G CA -0.080 45.013 45.100 -0.011 0.000 0.649 47 G HN 0.584 nan 8.290 nan 0.000 0.511 48 K N 2.477 122.891 120.400 0.024 0.000 2.276 48 K HA 0.361 4.681 4.320 0.000 0.000 0.285 48 K C 0.532 177.151 176.600 0.031 0.000 1.062 48 K CA -0.216 56.103 56.287 0.052 0.000 0.918 48 K CB 0.763 33.330 32.500 0.112 0.000 1.055 48 K HN 0.674 nan 8.250 nan 0.000 0.477 49 Q N 3.685 123.497 119.800 0.020 0.000 2.279 49 Q HA 0.239 4.579 4.340 0.000 0.000 0.256 49 Q C -0.473 175.508 176.000 -0.031 0.000 0.937 49 Q CA -0.604 55.193 55.803 -0.009 0.000 0.933 49 Q CB 0.812 29.551 28.738 0.002 0.000 1.189 49 Q HN 0.372 nan 8.270 nan 0.000 0.417 50 M N 2.666 122.180 119.600 -0.144 0.000 2.235 50 M HA -0.039 4.441 4.480 0.000 0.000 0.336 50 M C -0.469 175.820 176.300 -0.017 0.000 1.146 50 M CA 0.867 56.034 55.300 -0.222 0.000 1.018 50 M CB -0.252 32.101 32.600 -0.412 0.000 1.694 50 M HN 0.591 nan 8.290 nan 0.000 0.451 51 N N 2.304 121.069 118.700 0.109 0.000 2.434 51 N HA 0.086 4.826 4.740 0.000 0.000 0.272 51 N C -0.054 175.506 175.510 0.082 0.000 1.040 51 N CA -0.696 52.415 53.050 0.102 0.000 0.956 51 N CB 0.921 39.489 38.487 0.135 0.000 1.108 51 N HN 0.575 nan 8.380 nan 0.000 0.481 52 D N 1.900 122.327 120.400 0.045 0.000 2.321 52 D HA -0.255 4.385 4.640 0.000 0.000 0.194 52 D C 1.373 177.699 176.300 0.043 0.000 1.013 52 D CA 1.550 55.569 54.000 0.032 0.000 0.863 52 D CB -0.067 40.746 40.800 0.022 0.000 1.011 52 D HN 0.595 nan 8.370 nan 0.000 0.457 53 E N 0.995 121.220 120.200 0.042 0.000 2.253 53 E HA -0.151 4.199 4.350 0.000 0.000 0.202 53 E C 0.808 177.437 176.600 0.048 0.000 1.014 53 E CA 0.890 57.312 56.400 0.038 0.000 0.823 53 E CB -0.158 29.561 29.700 0.032 0.000 0.736 53 E HN 0.463 nan 8.360 nan 0.000 0.478 54 K N 0.743 121.192 120.400 0.082 0.000 2.120 54 K HA 0.158 4.478 4.320 0.000 0.000 0.245 54 K C 0.733 177.397 176.600 0.106 0.000 1.024 54 K CA 0.030 56.379 56.287 0.103 0.000 0.906 54 K CB 0.645 33.262 32.500 0.195 0.000 1.051 54 K HN 0.045 nan 8.250 nan 0.000 0.491 55 T N -2.838 111.770 114.554 0.091 0.000 2.948 55 T HA 0.399 4.749 4.350 0.000 0.000 0.285 55 T C 1.139 175.913 174.700 0.122 0.000 1.019 55 T CA -0.505 61.639 62.100 0.073 0.000 1.013 55 T CB 1.621 70.507 68.868 0.029 0.000 1.117 55 T HN 0.502 nan 8.240 nan 0.000 0.533 56 A N 0.725 123.586 122.820 0.068 0.000 1.933 56 A HA 0.188 4.508 4.320 0.000 0.000 0.218 56 A C 2.579 180.207 177.584 0.072 0.000 1.175 56 A CA 1.839 53.909 52.037 0.055 0.000 0.628 56 A CB -1.555 17.438 19.000 -0.013 0.000 0.814 56 A HN 1.291 nan 8.150 nan 0.000 0.444 57 A N 0.045 122.885 122.820 0.035 0.000 2.019 57 A HA -0.152 4.168 4.320 0.000 0.000 0.219 57 A C 1.346 178.921 177.584 -0.014 0.000 1.164 57 A CA 1.642 53.685 52.037 0.011 0.000 0.644 57 A CB -0.529 18.468 19.000 -0.005 0.000 0.805 57 A HN 0.432 nan 8.150 nan 0.000 0.449 58 D N -1.712 118.657 120.400 -0.052 0.000 2.379 58 D HA -0.000 4.640 4.640 0.000 0.000 0.243 58 D C -0.585 175.353 176.300 -0.604 0.000 1.088 58 D CA 0.816 54.639 54.000 -0.295 0.000 0.925 58 D CB -0.236 40.326 40.800 -0.396 0.000 0.888 58 D HN 0.656 nan 8.370 nan 0.000 0.529 59 Y N -0.001 120.314 120.300 0.026 0.000 2.720 59 Y HA 0.067 4.617 4.550 0.000 0.000 0.264 59 Y C 0.022 175.995 175.900 0.121 0.000 0.989 59 Y CA -1.058 57.096 58.100 0.091 0.000 1.100 59 Y CB -0.069 38.449 38.460 0.097 0.000 1.196 59 Y HN -0.125 nan 8.280 nan 0.000 0.631 60 K N 0.181 120.665 120.400 0.139 0.000 3.602 60 K HA -0.239 4.081 4.320 0.000 0.000 0.274 60 K C -0.915 175.768 176.600 0.138 0.000 0.864 60 K CA 0.890 57.248 56.287 0.119 0.000 0.682 60 K CB -2.090 30.484 32.500 0.123 0.000 1.576 60 K HN 0.549 nan 8.250 nan 0.000 0.447 61 I N 2.508 123.118 120.570 0.066 0.000 2.297 61 I HA 0.230 4.400 4.170 0.000 0.000 0.291 61 I C 0.702 176.817 176.117 -0.003 0.000 1.033 61 I CA -0.885 60.407 61.300 -0.014 0.000 1.253 61 I CB 0.514 38.433 38.000 -0.135 0.000 1.396 61 I HN 0.236 nan 8.210 nan 0.000 0.476 62 L N 4.372 125.605 121.223 0.018 0.000 2.440 62 L HA 0.480 4.820 4.340 0.000 0.000 0.262 62 L C 1.535 178.404 176.870 -0.001 0.000 1.072 62 L CA -0.673 54.175 54.840 0.013 0.000 0.798 62 L CB 0.570 42.646 42.059 0.029 0.000 1.307 62 L HN 0.643 nan 8.230 nan 0.000 0.475 63 G N -0.493 108.307 108.800 0.000 0.000 3.337 63 G HA2 0.285 4.245 3.960 0.000 0.000 0.226 63 G HA3 0.285 4.245 3.960 0.000 0.000 0.226 63 G C 0.499 175.398 174.900 -0.002 0.000 1.295 63 G CA 0.531 45.628 45.100 -0.005 0.000 1.427 63 G HN 0.812 nan 8.290 nan 0.000 0.535 64 G N -0.621 108.180 108.800 0.002 0.000 5.528 64 G HA2 0.337 4.297 3.960 0.000 0.000 0.194 64 G HA3 0.337 4.297 3.960 0.000 0.000 0.194 64 G C -0.158 174.753 174.900 0.018 0.000 0.679 64 G CA -0.280 44.826 45.100 0.010 0.000 0.640 64 G HN 0.228 nan 8.290 nan 0.000 0.397 65 S N 0.579 116.274 115.700 -0.009 0.000 2.422 65 S HA 0.562 5.032 4.470 0.000 0.000 0.298 65 S C 0.279 174.856 174.600 -0.038 0.000 1.118 65 S CA -0.421 57.770 58.200 -0.014 0.000 1.083 65 S CB 2.155 65.274 63.200 -0.135 0.000 0.971 65 S HN 0.185 nan 8.310 nan 0.000 0.478 66 V N 5.282 125.196 119.914 -0.000 0.000 2.617 66 V HA 0.537 4.657 4.120 0.000 0.000 0.298 66 V C 0.060 176.076 176.094 -0.131 0.000 1.048 66 V CA -0.503 61.748 62.300 -0.081 0.000 0.964 66 V CB 1.193 32.973 31.823 -0.073 0.000 1.004 66 V HN 0.736 nan 8.190 nan 0.000 0.466 67 L N 3.551 124.612 121.223 -0.270 0.000 2.277 67 L HA 0.735 5.075 4.340 0.000 0.000 0.254 67 L C -1.003 175.531 176.870 -0.559 0.000 1.044 67 L CA -0.989 53.691 54.840 -0.266 0.000 0.842 67 L CB 2.272 44.252 42.059 -0.130 0.000 1.422 67 L HN 0.549 nan 8.230 nan 0.000 0.422 68 H N 0.995 120.090 119.070 0.043 0.000 2.806 68 H HA 0.522 5.078 4.556 0.000 0.000 0.367 68 H C -1.453 173.880 175.328 0.009 0.000 1.136 68 H CA -0.643 55.417 56.048 0.020 0.000 1.178 68 H CB 3.025 32.797 29.762 0.017 0.000 1.718 68 H HN 0.245 nan 8.280 nan 0.000 0.540 69 L N 2.548 123.839 121.223 0.113 0.000 2.322 69 L HA 0.474 4.814 4.340 0.000 0.000 0.281 69 L C -1.118 175.780 176.870 0.047 0.000 1.014 69 L CA -0.592 54.282 54.840 0.056 0.000 0.815 69 L CB 1.506 43.582 42.059 0.028 0.000 1.247 69 L HN 0.370 nan 8.230 nan 0.000 0.421 70 V N 6.492 126.424 119.914 0.031 0.000 2.380 70 V HA 0.369 4.489 4.120 0.000 0.000 0.286 70 V C -0.081 176.020 176.094 0.013 0.000 1.015 70 V CA -0.564 61.748 62.300 0.020 0.000 0.834 70 V CB 1.483 33.317 31.823 0.017 0.000 1.009 70 V HN 0.632 nan 8.190 nan 0.000 0.428 71 L N 4.210 125.439 121.223 0.010 0.000 2.416 71 L HA 0.505 4.846 4.340 0.000 0.000 0.272 71 L C 0.997 177.870 176.870 0.005 0.000 1.161 71 L CA -0.053 54.791 54.840 0.007 0.000 0.845 71 L CB 0.659 42.722 42.059 0.006 0.000 1.119 71 L HN 0.678 nan 8.230 nan 0.000 0.464 72 A N 4.702 127.525 122.820 0.005 0.000 2.492 72 A HA 0.310 4.630 4.320 0.000 0.000 0.254 72 A C 0.278 177.864 177.584 0.003 0.000 1.091 72 A CA -0.412 51.628 52.037 0.004 0.000 0.768 72 A CB -0.174 18.828 19.000 0.004 0.000 1.028 72 A HN 0.739 nan 8.150 nan 0.000 0.498 73 L N 3.747 124.971 121.223 0.003 0.000 2.388 73 L HA 0.123 4.463 4.340 0.000 0.000 0.252 73 L C 1.108 177.980 176.870 0.003 0.000 1.357 73 L CA -0.010 54.832 54.840 0.003 0.000 1.214 73 L CB -0.928 41.132 42.059 0.002 0.000 1.392 73 L HN 0.780 nan 8.230 nan 0.000 0.432 74 R N 1.270 121.772 120.500 0.003 0.000 2.580 74 R HA 0.635 4.975 4.340 0.000 0.000 0.267 74 R C 0.291 176.592 176.300 0.002 0.000 1.125 74 R CA 0.447 56.548 56.100 0.003 0.000 1.188 74 R CB 0.872 31.174 30.300 0.003 0.000 1.155 74 R HN 0.493 nan 8.270 nan 0.000 0.586 75 G N -0.115 108.687 108.800 0.002 0.000 2.764 75 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 75 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 75 G C 0.280 175.181 174.900 0.002 0.000 1.258 75 G CA -0.637 44.465 45.100 0.002 0.000 0.846 75 G HN 0.910 nan 8.290 nan 0.000 0.596 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925