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 2q0y_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXECRPLCID DLELVCRHRE AXFREAGRDA LTLAAXQDPF RDWLLPRLAD DATA SEQUENCE GSYFGWVXEE GGAPLAGIGL XVIEWPPHPS HPLQDKRGYI LNLYVDPSHR DATA SEQUENCE ERGIGQALXN RAEAEFAERG IAFAVLHATE XGQPLYARXG WSPTTEXSKP DATA SEQUENCE IAG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.898 174.900 -0.003 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 C N 2.215 121.519 119.300 0.008 0.000 2.376 3 C HA 1.029 5.490 4.460 0.002 0.000 0.335 3 C C -0.112 174.942 174.990 0.107 0.000 1.229 3 C CA 0.043 59.083 59.018 0.037 0.000 1.867 3 C CB -0.025 27.692 27.740 -0.038 0.000 2.319 3 C HN 1.154 nan 8.230 nan 0.000 0.515 4 R N 4.247 124.856 120.500 0.182 0.000 2.774 4 R HA 0.737 5.079 4.340 0.002 0.000 0.272 4 R C -3.208 173.259 176.300 0.278 0.000 1.000 4 R CA -1.485 54.748 56.100 0.222 0.000 0.906 4 R CB 1.069 31.437 30.300 0.114 0.000 1.227 4 R HN 0.380 nan 8.270 nan 0.000 0.468 5 P HA 0.065 nan 4.420 nan 0.000 0.271 5 P C -0.193 176.976 177.300 -0.218 0.000 1.218 5 P CA -0.368 62.596 63.100 -0.228 0.000 0.780 5 P CB 0.545 32.177 31.700 -0.114 0.000 0.901 6 L N 1.949 122.908 121.223 -0.440 0.000 2.483 6 L HA 0.079 4.420 4.340 0.002 0.000 0.276 6 L C 0.963 177.765 176.870 -0.114 0.000 1.213 6 L CA 0.474 55.174 54.840 -0.234 0.000 0.843 6 L CB -0.009 41.886 42.059 -0.274 0.000 1.107 6 L HN 0.657 nan 8.230 nan 0.000 0.487 7 C N 1.170 120.444 119.300 -0.044 0.000 3.161 7 C HA 0.435 4.896 4.460 0.002 0.000 0.330 7 C C 1.585 176.570 174.990 -0.009 0.000 1.396 7 C CA -0.898 58.115 59.018 -0.009 0.000 1.536 7 C CB 0.754 28.493 27.740 -0.002 0.000 1.978 7 C HN 0.928 nan 8.230 nan 0.000 0.454 8 I N -1.030 119.535 120.570 -0.007 0.000 2.454 8 I HA -0.082 4.090 4.170 0.002 0.000 0.254 8 I C 1.263 177.363 176.117 -0.027 0.000 1.156 8 I CA 1.835 63.123 61.300 -0.020 0.000 1.433 8 I CB -0.606 37.381 38.000 -0.022 0.000 1.082 8 I HN 0.597 nan 8.210 nan 0.000 0.432 9 D N 1.492 121.880 120.400 -0.021 0.000 2.363 9 D HA -0.082 4.559 4.640 0.002 0.000 0.226 9 D C 0.804 177.087 176.300 -0.029 0.000 1.020 9 D CA 0.695 54.682 54.000 -0.022 0.000 0.892 9 D CB -0.147 40.644 40.800 -0.015 0.000 0.900 9 D HN 0.530 nan 8.370 nan 0.000 0.531 10 D N 0.529 120.910 120.400 -0.032 0.000 2.325 10 D HA -0.009 4.632 4.640 0.002 0.000 0.225 10 D C 2.052 178.320 176.300 -0.053 0.000 1.096 10 D CA -0.197 53.778 54.000 -0.042 0.000 0.844 10 D CB 0.385 41.164 40.800 -0.034 0.000 0.925 10 D HN 0.145 nan 8.370 nan 0.000 0.513 11 L N 1.544 122.736 121.223 -0.051 0.000 1.997 11 L HA -0.280 4.061 4.340 0.002 0.000 0.216 11 L C 2.321 179.166 176.870 -0.041 0.000 1.074 11 L CA 2.100 56.905 54.840 -0.058 0.000 0.763 11 L CB -0.620 41.404 42.059 -0.059 0.000 0.890 11 L HN -0.067 nan 8.230 nan 0.000 0.434 12 E N -0.707 119.468 120.200 -0.042 0.000 2.077 12 E HA -0.224 4.127 4.350 0.002 0.000 0.193 12 E C 2.244 178.797 176.600 -0.079 0.000 0.989 12 E CA 1.257 57.634 56.400 -0.038 0.000 0.800 12 E CB -0.758 28.921 29.700 -0.034 0.000 0.746 12 E HN 0.522 nan 8.360 nan 0.000 0.452 13 L N 0.385 121.532 121.223 -0.127 0.000 2.012 13 L HA -0.118 4.224 4.340 0.002 0.000 0.210 13 L C 2.626 179.256 176.870 -0.400 0.000 1.073 13 L CA 2.115 56.788 54.840 -0.279 0.000 0.748 13 L CB -0.743 41.162 42.059 -0.257 0.000 0.891 13 L HN 0.264 nan 8.230 nan 0.000 0.431 14 V N -1.247 118.558 119.914 -0.181 0.000 2.343 14 V HA -0.342 3.779 4.120 0.002 0.000 0.247 14 V C 2.616 178.743 176.094 0.055 0.000 1.051 14 V CA 1.837 64.118 62.300 -0.031 0.000 1.036 14 V CB -0.884 30.975 31.823 0.061 0.000 0.654 14 V HN 0.650 nan 8.190 nan 0.000 0.451 15 C N -0.347 119.012 119.300 0.098 0.000 2.425 15 C HA -0.137 4.324 4.460 0.002 0.000 0.277 15 C C 2.894 177.880 174.990 -0.006 0.000 1.280 15 C CA 0.866 59.967 59.018 0.138 0.000 1.744 15 C CB -1.201 26.639 27.740 0.167 0.000 1.989 15 C HN 0.497 nan 8.230 nan 0.000 0.491 16 R N -0.359 120.105 120.500 -0.061 0.000 2.081 16 R HA -0.098 4.243 4.340 0.002 0.000 0.235 16 R C 2.038 178.264 176.300 -0.123 0.000 1.131 16 R CA 1.436 57.481 56.100 -0.091 0.000 0.960 16 R CB -0.484 29.759 30.300 -0.095 0.000 0.856 16 R HN 0.728 nan 8.270 nan 0.000 0.436 17 H N -0.615 118.338 119.070 -0.196 0.000 2.321 17 H HA -0.129 4.429 4.556 0.002 0.000 0.300 17 H C 2.368 177.496 175.328 -0.334 0.000 1.087 17 H CA 1.237 57.100 56.048 -0.307 0.000 1.319 17 H CB 0.056 29.790 29.762 -0.047 0.000 1.379 17 H HN 0.109 nan 8.280 nan 0.000 0.501 18 R N 0.932 121.369 120.500 -0.104 0.000 2.083 18 R HA -0.166 4.175 4.340 0.002 0.000 0.237 18 R C 2.423 178.624 176.300 -0.165 0.000 1.137 18 R CA 1.659 57.618 56.100 -0.235 0.000 0.951 18 R CB -0.041 30.014 30.300 -0.408 0.000 0.851 18 R HN 0.303 nan 8.270 nan 0.000 0.434 19 E N 0.835 120.967 120.200 -0.112 0.000 2.051 19 E HA -0.114 4.238 4.350 0.002 0.000 0.192 19 E C 0.446 176.997 176.600 -0.081 0.000 0.991 19 E CA 1.077 57.454 56.400 -0.038 0.000 0.799 19 E CB -0.232 29.440 29.700 -0.046 0.000 0.748 19 E HN 0.410 nan 8.360 nan 0.000 0.449 23 R N 1.433 122.021 120.500 0.147 0.000 2.073 23 R HA -0.155 4.186 4.340 0.002 0.000 0.234 23 R C 1.887 178.232 176.300 0.075 0.000 1.134 23 R CA 2.265 58.414 56.100 0.081 0.000 0.952 23 R CB -0.233 30.091 30.300 0.040 0.000 0.850 23 R HN 0.444 nan 8.270 nan 0.000 0.433 24 E N -0.353 119.896 120.200 0.080 0.000 2.204 24 E HA -0.131 4.220 4.350 0.002 0.000 0.194 24 E C 1.294 177.934 176.600 0.067 0.000 0.989 24 E CA 1.000 57.446 56.400 0.077 0.000 0.824 24 E CB -0.008 29.758 29.700 0.110 0.000 0.756 24 E HN 0.496 nan 8.360 nan 0.000 0.477 25 A N -0.117 122.755 122.820 0.085 0.000 2.238 25 A HA 0.253 4.574 4.320 0.002 0.000 0.208 25 A C 1.630 179.264 177.584 0.082 0.000 1.177 25 A CA 0.835 52.924 52.037 0.087 0.000 0.804 25 A CB -0.280 18.794 19.000 0.123 0.000 0.823 25 A HN 0.461 nan 8.150 nan 0.000 0.482 26 G N -1.062 107.782 108.800 0.072 0.000 2.144 26 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 26 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 26 G C 0.102 175.024 174.900 0.037 0.000 0.988 26 G CA -0.152 44.976 45.100 0.047 0.000 0.659 26 G HN 0.392 nan 8.290 nan 0.000 0.522 27 R N 0.991 121.521 120.500 0.050 0.000 2.594 27 R HA 0.344 4.685 4.340 0.002 0.000 0.272 27 R C -0.013 176.280 176.300 -0.012 0.000 1.074 27 R CA -0.695 55.403 56.100 -0.003 0.000 1.105 27 R CB 0.113 30.383 30.300 -0.049 0.000 1.008 27 R HN 0.229 nan 8.270 nan 0.000 0.472 28 D N 1.118 121.497 120.400 -0.035 0.000 2.458 28 D HA 0.048 4.689 4.640 0.002 0.000 0.243 28 D C 1.027 177.310 176.300 -0.029 0.000 1.146 28 D CA 0.264 54.247 54.000 -0.028 0.000 0.877 28 D CB 1.007 41.786 40.800 -0.035 0.000 1.176 28 D HN 0.522 nan 8.370 nan 0.000 0.461 29 A N 3.515 126.326 122.820 -0.015 0.000 1.933 29 A HA -0.152 4.169 4.320 0.002 0.000 0.218 29 A C 2.218 179.791 177.584 -0.019 0.000 1.175 29 A CA 0.941 52.971 52.037 -0.012 0.000 0.628 29 A CB -0.418 18.579 19.000 -0.004 0.000 0.814 29 A HN 0.666 nan 8.150 nan 0.000 0.444 30 L N -0.754 120.456 121.223 -0.021 0.000 2.093 30 L HA -0.144 4.198 4.340 0.002 0.000 0.208 30 L C 2.742 179.592 176.870 -0.033 0.000 1.085 30 L CA 1.758 56.584 54.840 -0.022 0.000 0.755 30 L CB -0.655 41.392 42.059 -0.019 0.000 0.904 30 L HN 0.387 nan 8.230 nan 0.000 0.435 31 T N 0.179 114.704 114.554 -0.048 0.000 2.821 31 T HA -0.145 4.207 4.350 0.002 0.000 0.267 31 T C 1.920 176.572 174.700 -0.081 0.000 1.046 31 T CA 1.074 63.132 62.100 -0.070 0.000 1.139 31 T CB -0.185 68.627 68.868 -0.094 0.000 0.871 31 T HN 0.212 nan 8.240 nan 0.000 0.454 32 L N 0.731 121.910 121.223 -0.074 0.000 2.141 32 L HA 0.004 4.345 4.340 0.002 0.000 0.209 32 L C 3.030 179.881 176.870 -0.031 0.000 1.094 32 L CA 0.930 55.732 54.840 -0.063 0.000 0.763 32 L CB -0.685 41.355 42.059 -0.033 0.000 0.908 32 L HN 0.238 nan 8.230 nan 0.000 0.437 33 A N 0.355 123.161 122.820 -0.022 0.000 1.930 33 A HA 0.088 4.409 4.320 0.002 0.000 0.217 33 A C 1.687 179.268 177.584 -0.005 0.000 1.175 33 A CA 1.030 53.062 52.037 -0.009 0.000 0.627 33 A CB -0.509 18.486 19.000 -0.008 0.000 0.815 33 A HN 0.343 nan 8.150 nan 0.000 0.443 37 D N 1.492 121.939 120.400 0.079 0.000 2.097 37 D HA -0.040 4.601 4.640 0.002 0.000 0.197 37 D C -1.210 175.138 176.300 0.079 0.000 0.984 37 D CA 1.506 55.546 54.000 0.066 0.000 0.826 37 D CB -1.075 39.749 40.800 0.039 0.000 0.973 37 D HN 0.298 nan 8.370 nan 0.000 0.460 38 P HA -0.154 nan 4.420 nan 0.000 0.215 38 P C 1.524 178.909 177.300 0.141 0.000 1.157 38 P CA 0.827 63.984 63.100 0.094 0.000 0.874 38 P CB -0.159 31.585 31.700 0.072 0.000 0.790 39 F N 0.485 120.463 119.950 0.048 0.000 2.102 39 F HA -0.138 4.390 4.527 0.002 0.000 0.298 39 F C 2.513 178.411 175.800 0.163 0.000 1.105 39 F CA 1.420 59.470 58.000 0.082 0.000 1.239 39 F CB -0.485 38.528 39.000 0.022 0.000 0.991 39 F HN -0.315 nan 8.300 nan 0.000 0.474 40 R N 0.302 120.817 120.500 0.025 0.000 2.091 40 R HA -0.179 4.162 4.340 0.002 0.000 0.238 40 R C 1.837 178.070 176.300 -0.112 0.000 1.136 40 R CA 2.153 58.210 56.100 -0.072 0.000 0.959 40 R CB -0.534 29.784 30.300 0.030 0.000 0.856 40 R HN 0.245 nan 8.270 nan 0.000 0.437 41 D N -0.749 119.632 120.400 -0.032 0.000 2.178 41 D HA -0.189 4.452 4.640 0.002 0.000 0.202 41 D C 1.349 177.634 176.300 -0.025 0.000 0.974 41 D CA 0.978 54.965 54.000 -0.022 0.000 0.841 41 D CB -0.376 40.435 40.800 0.018 0.000 0.953 41 D HN 0.415 nan 8.370 nan 0.000 0.478 42 W N 1.030 122.200 121.300 -0.216 0.000 2.381 42 W HA -0.107 4.554 4.660 0.002 0.000 0.301 42 W C 1.955 178.292 176.519 -0.303 0.000 1.205 42 W CA 0.673 57.887 57.345 -0.219 0.000 1.285 42 W CB -0.295 29.043 29.460 -0.204 0.000 1.133 42 W HN -0.036 nan 8.180 nan 0.000 0.521 43 L N 0.682 121.709 121.223 -0.326 0.000 2.109 43 L HA -0.063 4.278 4.340 0.002 0.000 0.207 43 L C 2.357 178.973 176.870 -0.423 0.000 1.086 43 L CA 1.846 56.360 54.840 -0.543 0.000 0.760 43 L CB -1.514 40.167 42.059 -0.630 0.000 0.910 43 L HN 0.182 nan 8.230 nan 0.000 0.437 44 L N 1.132 122.183 121.223 -0.287 0.000 1.978 44 L HA -0.159 4.182 4.340 0.002 0.000 0.218 44 L C -0.547 176.208 176.870 -0.193 0.000 1.075 44 L CA 2.551 57.273 54.840 -0.197 0.000 0.767 44 L CB -1.920 40.058 42.059 -0.135 0.000 0.890 44 L HN 0.269 nan 8.230 nan 0.000 0.434 45 P HA -0.139 nan 4.420 nan 0.000 0.223 45 P C 1.290 178.469 177.300 -0.203 0.000 1.151 45 P CA 1.465 64.455 63.100 -0.183 0.000 0.787 45 P CB -0.119 31.472 31.700 -0.181 0.000 0.788 46 R N -0.729 119.587 120.500 -0.307 0.000 2.127 46 R HA 0.155 4.496 4.340 0.002 0.000 0.217 46 R C 2.563 178.801 176.300 -0.103 0.000 1.074 46 R CA 0.429 56.370 56.100 -0.265 0.000 0.991 46 R CB -0.643 29.350 30.300 -0.512 0.000 0.895 46 R HN 0.200 nan 8.270 nan 0.000 0.450 47 L N 0.364 121.519 121.223 -0.113 0.000 2.046 47 L HA -0.164 4.177 4.340 0.002 0.000 0.208 47 L C 2.629 179.489 176.870 -0.018 0.000 1.077 47 L CA 1.297 56.126 54.840 -0.018 0.000 0.747 47 L CB -0.548 41.478 42.059 -0.055 0.000 0.896 47 L HN 0.245 nan 8.230 nan 0.000 0.432 48 A N 0.741 123.526 122.820 -0.057 0.000 1.908 48 A HA -0.253 4.068 4.320 0.002 0.000 0.218 48 A C 1.762 179.325 177.584 -0.035 0.000 1.181 48 A CA 2.140 54.150 52.037 -0.046 0.000 0.627 48 A CB -0.567 18.396 19.000 -0.062 0.000 0.818 48 A HN 0.628 nan 8.150 nan 0.000 0.445 49 D N -2.885 117.488 120.400 -0.044 0.000 2.349 49 D HA 0.304 4.945 4.640 0.002 0.000 0.214 49 D C 1.136 177.424 176.300 -0.019 0.000 1.063 49 D CA 0.935 54.914 54.000 -0.035 0.000 0.847 49 D CB -0.403 40.368 40.800 -0.047 0.000 0.933 49 D HN 0.818 nan 8.370 nan 0.000 0.513 50 G N 0.381 109.185 108.800 0.006 0.000 2.179 50 G HA2 -0.379 3.582 3.960 0.002 0.000 0.260 50 G HA3 -0.379 3.582 3.960 0.002 0.000 0.260 50 G C 1.248 176.179 174.900 0.051 0.000 0.977 50 G CA 0.913 46.033 45.100 0.033 0.000 0.641 50 G HN 0.680 nan 8.290 nan 0.000 0.533 51 S N -1.557 114.166 115.700 0.039 0.000 2.447 51 S HA 0.159 4.630 4.470 0.002 0.000 0.233 51 S C 0.840 175.525 174.600 0.141 0.000 1.006 51 S CA 1.121 59.359 58.200 0.063 0.000 0.957 51 S CB 0.066 63.278 63.200 0.021 0.000 0.773 51 S HN 1.044 nan 8.310 nan 0.000 0.507 52 Y N 1.230 121.544 120.300 0.023 0.000 2.342 52 Y HA 0.617 5.168 4.550 0.002 0.000 0.338 52 Y C -0.693 175.279 175.900 0.121 0.000 0.965 52 Y CA -2.086 56.068 58.100 0.090 0.000 1.159 52 Y CB 0.639 39.119 38.460 0.034 0.000 1.157 52 Y HN 0.170 nan 8.280 nan 0.000 0.486 53 F N 4.107 123.894 119.950 -0.271 0.000 2.654 53 F HA 0.926 5.454 4.527 0.002 0.000 0.334 53 F C -0.074 175.474 175.800 -0.420 0.000 1.078 53 F CA -0.096 57.744 58.000 -0.267 0.000 0.986 53 F CB 1.998 40.838 39.000 -0.266 0.000 1.362 53 F HN 0.639 nan 8.300 nan 0.000 0.498 54 G N 0.175 107.973 108.800 -1.670 0.000 2.344 54 G HA2 0.305 4.266 3.960 0.002 0.000 0.282 54 G HA3 0.305 4.266 3.960 0.002 0.000 0.282 54 G C -2.582 171.430 174.900 -1.479 0.000 1.281 54 G CA -0.827 43.538 45.100 -1.225 0.000 0.877 54 G HN 0.688 nan 8.290 nan 0.000 0.494 55 W N -0.932 120.137 121.300 -0.384 0.000 3.127 55 W HA 0.709 5.370 4.660 0.002 0.000 0.330 55 W C -0.188 176.262 176.519 -0.115 0.000 1.187 55 W CA -0.854 56.341 57.345 -0.250 0.000 1.198 55 W CB 2.213 31.562 29.460 -0.186 0.000 1.408 55 W HN 0.392 nan 8.180 nan 0.000 0.529 59 E N 0.521 120.685 120.200 -0.059 0.000 2.092 59 E HA 0.422 4.773 4.350 0.002 0.000 0.271 59 E C 0.347 176.932 176.600 -0.025 0.000 0.919 59 E CA 0.083 56.452 56.400 -0.053 0.000 0.760 59 E CB 0.961 30.601 29.700 -0.100 0.000 1.106 59 E HN 0.764 nan 8.360 nan 0.000 0.408 60 G N 3.425 112.219 108.800 -0.010 0.000 2.390 60 G HA2 -0.273 3.688 3.960 0.002 0.000 0.299 60 G HA3 -0.273 3.688 3.960 0.002 0.000 0.299 60 G C 0.901 175.800 174.900 -0.001 0.000 1.002 60 G CA 0.551 45.650 45.100 -0.002 0.000 0.979 60 G HN 1.304 nan 8.290 nan 0.000 0.513 61 G N -2.204 106.596 108.800 -0.001 0.000 2.179 61 G HA2 0.162 4.123 3.960 0.002 0.000 0.260 61 G HA3 0.162 4.123 3.960 0.002 0.000 0.260 61 G C 0.639 175.540 174.900 0.002 0.000 0.977 61 G CA 1.219 46.322 45.100 0.004 0.000 0.641 61 G HN 2.343 nan 8.290 nan 0.000 0.533 62 A N 0.906 123.723 122.820 -0.006 0.000 2.249 62 A HA 0.756 5.077 4.320 0.002 0.000 0.314 62 A C -2.199 175.379 177.584 -0.010 0.000 1.290 62 A CA -1.453 50.581 52.037 -0.006 0.000 0.893 62 A CB 1.000 19.994 19.000 -0.010 0.000 1.165 62 A HN 0.096 nan 8.150 nan 0.000 0.530 63 P HA 0.161 nan 4.420 nan 0.000 0.267 63 P C 0.246 177.573 177.300 0.046 0.000 1.209 63 P CA 0.198 63.322 63.100 0.040 0.000 0.763 63 P CB 0.563 32.301 31.700 0.063 0.000 0.816 64 L N 1.749 122.976 121.223 0.007 0.000 2.672 64 L HA 0.488 4.830 4.340 0.002 0.000 0.236 64 L C 0.823 177.686 176.870 -0.012 0.000 1.092 64 L CA 0.200 55.010 54.840 -0.050 0.000 0.887 64 L CB 0.296 42.212 42.059 -0.238 0.000 1.168 64 L HN 0.390 nan 8.230 nan 0.000 0.502 65 A N -0.606 122.230 122.820 0.027 0.000 2.601 65 A HA 0.765 5.087 4.320 0.002 0.000 0.291 65 A C -0.946 176.683 177.584 0.074 0.000 1.075 65 A CA 0.065 52.061 52.037 -0.068 0.000 0.671 65 A CB 1.347 20.282 19.000 -0.109 0.000 1.277 65 A HN 0.034 nan 8.150 nan 0.000 0.417 66 G N -0.710 108.083 108.800 -0.011 0.000 2.677 66 G HA2 0.669 4.630 3.960 0.002 0.000 0.291 66 G HA3 0.669 4.630 3.960 0.002 0.000 0.291 66 G C -1.755 173.204 174.900 0.098 0.000 1.435 66 G CA -0.221 44.986 45.100 0.179 0.000 0.826 66 G HN 1.320 nan 8.290 nan 0.000 0.491 67 I N -0.265 120.370 120.570 0.108 0.000 2.802 67 I HA 0.748 4.919 4.170 0.002 0.000 0.298 67 I C 0.010 176.127 176.117 -0.001 0.000 1.176 67 I CA -0.881 60.447 61.300 0.048 0.000 1.025 67 I CB 2.322 40.335 38.000 0.023 0.000 1.243 67 I HN 0.822 nan 8.210 nan 0.000 0.424 68 G N 5.716 114.483 108.800 -0.055 0.000 2.453 68 G HA2 0.705 4.667 3.960 0.002 0.000 0.323 68 G HA3 0.705 4.667 3.960 0.002 0.000 0.323 68 G C -1.429 173.271 174.900 -0.334 0.000 1.198 68 G CA -0.528 44.393 45.100 -0.299 0.000 0.959 68 G HN 0.688 nan 8.290 nan 0.000 0.482 72 I N 0.002 120.650 120.570 0.130 0.000 2.488 72 I HA 0.701 4.872 4.170 0.002 0.000 0.299 72 I C 0.382 176.614 176.117 0.192 0.000 0.984 72 I CA -0.461 60.943 61.300 0.174 0.000 1.250 72 I CB 1.439 39.556 38.000 0.194 0.000 1.389 72 I HN 0.567 nan 8.210 nan 0.000 0.488 73 E N 4.784 125.104 120.200 0.199 0.000 2.414 73 E HA 0.093 4.444 4.350 0.002 0.000 0.263 73 E C -1.395 175.403 176.600 0.330 0.000 1.000 73 E CA 0.268 56.785 56.400 0.195 0.000 0.914 73 E CB 0.970 30.742 29.700 0.119 0.000 0.948 73 E HN 0.519 nan 8.360 nan 0.000 0.444 74 W N 4.228 125.563 121.300 0.060 0.000 3.479 74 W HA 0.190 4.851 4.660 0.002 0.000 0.304 74 W C -2.762 173.846 176.519 0.148 0.000 1.243 74 W CA -1.972 55.434 57.345 0.101 0.000 1.202 74 W CB 1.864 31.391 29.460 0.112 0.000 1.346 74 W HN 0.350 nan 8.180 nan 0.000 0.539 75 P HA 0.100 nan 4.420 nan 0.000 0.268 75 P C -2.461 175.002 177.300 0.272 0.000 1.205 75 P CA -0.739 62.382 63.100 0.035 0.000 0.771 75 P CB 0.085 31.722 31.700 -0.106 0.000 0.858 76 P HA -0.040 nan 4.420 nan 0.000 0.264 76 P C -0.144 177.177 177.300 0.035 0.000 1.179 76 P CA 1.142 64.329 63.100 0.145 0.000 0.763 76 P CB 0.127 31.875 31.700 0.081 0.000 0.806 77 H N 3.477 122.345 119.070 -0.337 0.000 3.012 77 H HA 0.241 4.798 4.556 0.002 0.000 0.367 77 H C -2.243 172.841 175.328 -0.407 0.000 1.211 77 H CA -2.120 53.683 56.048 -0.409 0.000 1.139 77 H CB 2.178 31.549 29.762 -0.650 0.000 1.838 77 H HN 0.108 nan 8.280 nan 0.000 0.550 78 P HA -0.064 nan 4.420 nan 0.000 0.221 78 P C 0.925 178.090 177.300 -0.225 0.000 1.145 78 P CA 1.169 64.053 63.100 -0.360 0.000 0.795 78 P CB 0.307 31.775 31.700 -0.387 0.000 0.775 79 S N -1.742 113.869 115.700 -0.149 0.000 2.562 79 S HA -0.045 4.427 4.470 0.002 0.000 0.221 79 S C 0.408 174.864 174.600 -0.240 0.000 0.975 79 S CA 0.290 58.259 58.200 -0.385 0.000 0.918 79 S CB -0.842 61.666 63.200 -1.154 0.000 0.772 79 S HN 0.531 nan 8.310 nan 0.000 0.531 80 H N -2.630 116.376 119.070 -0.107 0.000 2.803 80 H HA 0.302 4.859 4.556 0.002 0.000 0.219 80 H C -2.856 172.487 175.328 0.026 0.000 1.379 80 H CA -1.270 54.763 56.048 -0.024 0.000 1.415 80 H CB -0.379 29.388 29.762 0.009 0.000 1.943 80 H HN -0.083 nan 8.280 nan 0.000 0.569 81 P HA -0.118 nan 4.420 nan 0.000 0.220 81 P C 0.939 178.259 177.300 0.033 0.000 1.148 81 P CA 0.801 63.883 63.100 -0.030 0.000 0.803 81 P CB 0.668 32.343 31.700 -0.043 0.000 0.782 82 L N -1.830 119.435 121.223 0.070 0.000 2.585 82 L HA 0.162 4.503 4.340 0.002 0.000 0.226 82 L C 1.146 178.080 176.870 0.106 0.000 1.113 82 L CA 0.257 55.139 54.840 0.071 0.000 0.876 82 L CB -0.258 41.833 42.059 0.053 0.000 1.072 82 L HN -0.033 nan 8.230 nan 0.000 0.468 83 Q N 0.835 120.743 119.800 0.181 0.000 2.337 83 Q HA 0.160 4.501 4.340 0.002 0.000 0.266 83 Q C -0.669 175.498 176.000 0.279 0.000 1.023 83 Q CA -0.531 55.384 55.803 0.187 0.000 0.829 83 Q CB 2.015 30.836 28.738 0.138 0.000 1.306 83 Q HN 0.070 nan 8.270 nan 0.000 0.449 84 D N 2.266 122.776 120.400 0.182 0.000 2.889 84 D HA 0.089 4.730 4.640 0.002 0.000 0.243 84 D C -0.442 175.968 176.300 0.184 0.000 1.270 84 D CA -0.207 53.913 54.000 0.201 0.000 0.838 84 D CB -0.011 40.864 40.800 0.125 0.000 1.040 84 D HN 0.453 nan 8.370 nan 0.000 0.480 85 K N -0.882 119.594 120.400 0.127 0.000 2.579 85 K HA 0.648 4.969 4.320 0.002 0.000 0.284 85 K C -1.045 175.419 176.600 -0.228 0.000 0.990 85 K CA -1.123 55.188 56.287 0.039 0.000 0.880 85 K CB 1.992 34.505 32.500 0.023 0.000 1.488 85 K HN 0.109 nan 8.250 nan 0.000 0.425 86 R N -0.272 120.110 120.500 -0.197 0.000 2.740 86 R HA 0.574 4.915 4.340 0.002 0.000 0.273 86 R C -0.448 175.668 176.300 -0.306 0.000 0.998 86 R CA -1.119 54.769 56.100 -0.352 0.000 0.900 86 R CB 1.565 31.602 30.300 -0.439 0.000 1.223 86 R HN 0.685 nan 8.270 nan 0.000 0.466 87 G N 0.632 109.101 108.800 -0.552 0.000 2.467 87 G HA2 0.312 4.273 3.960 0.002 0.000 0.257 87 G HA3 0.312 4.273 3.960 0.002 0.000 0.257 87 G C -1.625 173.083 174.900 -0.319 0.000 1.227 87 G CA -0.171 44.382 45.100 -0.911 0.000 0.835 87 G HN 0.520 nan 8.290 nan 0.000 0.556 88 Y N 1.480 121.732 120.300 -0.080 0.000 2.386 88 Y HA 0.575 5.126 4.550 0.002 0.000 0.334 88 Y C -0.607 175.438 175.900 0.242 0.000 1.002 88 Y CA -1.431 56.708 58.100 0.065 0.000 1.068 88 Y CB 1.443 39.946 38.460 0.072 0.000 1.203 88 Y HN 0.436 nan 8.280 nan 0.000 0.443 89 I N 7.769 128.063 120.570 -0.460 0.000 2.412 89 I HA 0.585 4.757 4.170 0.002 0.000 0.296 89 I C -0.854 174.813 176.117 -0.751 0.000 0.987 89 I CA -0.936 60.112 61.300 -0.419 0.000 1.180 89 I CB 1.491 39.315 38.000 -0.294 0.000 1.340 89 I HN 0.646 nan 8.210 nan 0.000 0.455 90 L N 3.213 124.184 121.223 -0.420 0.000 2.568 90 L HA 0.658 4.999 4.340 0.002 0.000 0.257 90 L C -0.399 176.428 176.870 -0.072 0.000 1.024 90 L CA -0.936 53.752 54.840 -0.254 0.000 0.854 90 L CB 1.895 43.919 42.059 -0.058 0.000 1.460 90 L HN 0.535 nan 8.230 nan 0.000 0.409 91 N N 0.212 118.872 118.700 -0.066 0.000 2.725 91 N HA -0.191 4.550 4.740 0.002 0.000 0.249 91 N C -0.511 175.005 175.510 0.010 0.000 1.103 91 N CA 1.060 54.099 53.050 -0.019 0.000 0.707 91 N CB -1.312 37.270 38.487 0.158 0.000 1.043 91 N HN 0.682 nan 8.380 nan 0.000 0.553 92 L N 1.149 122.340 121.223 -0.052 0.000 2.500 92 L HA 0.298 4.639 4.340 0.002 0.000 0.272 92 L C -0.376 176.484 176.870 -0.017 0.000 1.149 92 L CA 0.041 54.857 54.840 -0.040 0.000 0.897 92 L CB -0.139 41.888 42.059 -0.053 0.000 1.178 92 L HN 0.186 nan 8.230 nan 0.000 0.473 93 Y N 4.228 124.387 120.300 -0.235 0.000 2.421 93 Y HA 0.660 5.211 4.550 0.002 0.000 0.339 93 Y C -1.312 174.388 175.900 -0.334 0.000 0.996 93 Y CA -0.939 56.974 58.100 -0.311 0.000 1.046 93 Y CB 1.863 40.067 38.460 -0.427 0.000 1.226 93 Y HN 0.327 nan 8.280 nan 0.000 0.445 94 V N 5.125 124.502 119.914 -0.894 0.000 2.487 94 V HA 0.193 4.314 4.120 0.002 0.000 0.298 94 V C -0.642 174.993 176.094 -0.765 0.000 1.028 94 V CA -1.143 60.788 62.300 -0.615 0.000 0.860 94 V CB 1.680 33.301 31.823 -0.337 0.000 0.991 94 V HN 0.849 nan 8.190 nan 0.000 0.427 95 D N 6.246 126.431 120.400 -0.358 0.000 2.586 95 D HA 0.011 4.652 4.640 0.002 0.000 0.234 95 D C -1.516 174.726 176.300 -0.097 0.000 1.132 95 D CA -0.424 53.509 54.000 -0.111 0.000 0.860 95 D CB 1.331 42.172 40.800 0.068 0.000 1.159 95 D HN 0.268 nan 8.370 nan 0.000 0.490 96 P HA -0.109 nan 4.420 nan 0.000 0.218 96 P C 0.526 177.800 177.300 -0.044 0.000 1.146 96 P CA 0.920 63.986 63.100 -0.057 0.000 0.813 96 P CB 0.250 31.952 31.700 0.003 0.000 0.778 97 S N -2.394 113.302 115.700 -0.006 0.000 2.631 97 S HA 0.022 4.494 4.470 0.002 0.000 0.217 97 S C 0.361 174.743 174.600 -0.363 0.000 0.958 97 S CA 0.288 58.409 58.200 -0.131 0.000 0.920 97 S CB -0.754 62.377 63.200 -0.116 0.000 0.776 97 S HN 0.372 nan 8.310 nan 0.000 0.517 98 H N -0.174 118.853 119.070 -0.071 0.000 2.651 98 H HA 0.345 4.902 4.556 0.002 0.000 0.241 98 H C 0.916 176.188 175.328 -0.094 0.000 1.225 98 H CA -0.252 55.753 56.048 -0.072 0.000 0.942 98 H CB 0.279 30.003 29.762 -0.064 0.000 1.996 98 H HN 0.054 nan 8.280 nan 0.000 0.600 99 R N 0.376 120.845 120.500 -0.051 0.000 2.334 99 R HA 0.091 4.432 4.340 0.002 0.000 0.216 99 R C -0.013 176.245 176.300 -0.070 0.000 0.905 99 R CA 0.360 56.414 56.100 -0.077 0.000 1.064 99 R CB 0.557 30.794 30.300 -0.105 0.000 1.046 99 R HN 0.176 nan 8.270 nan 0.000 0.508 100 E N 0.126 120.289 120.200 -0.061 0.000 2.815 100 E HA 0.119 4.470 4.350 0.002 0.000 0.211 100 E C 0.790 177.366 176.600 -0.040 0.000 1.004 100 E CA -0.010 56.357 56.400 -0.055 0.000 1.173 100 E CB 1.029 30.693 29.700 -0.059 0.000 1.163 100 E HN 0.263 nan 8.360 nan 0.000 0.449 101 R N -0.349 120.133 120.500 -0.030 0.000 2.549 101 R HA 0.368 4.709 4.340 0.002 0.000 0.361 101 R C 1.275 177.561 176.300 -0.024 0.000 0.969 101 R CA 0.444 56.534 56.100 -0.017 0.000 1.158 101 R CB -0.415 29.893 30.300 0.014 0.000 1.456 101 R HN 0.236 nan 8.270 nan 0.000 0.540 102 G N 0.628 109.407 108.800 -0.036 0.000 2.153 102 G HA2 -0.280 3.682 3.960 0.002 0.000 0.252 102 G HA3 -0.280 3.682 3.960 0.002 0.000 0.252 102 G C 1.124 175.997 174.900 -0.044 0.000 0.994 102 G CA 0.565 45.641 45.100 -0.040 0.000 0.698 102 G HN 0.484 nan 8.290 nan 0.000 0.521 103 I N 0.631 121.173 120.570 -0.047 0.000 2.179 103 I HA -0.063 4.108 4.170 0.002 0.000 0.242 103 I C 3.014 179.093 176.117 -0.064 0.000 1.088 103 I CA 1.728 62.995 61.300 -0.054 0.000 1.357 103 I CB -0.535 37.432 38.000 -0.055 0.000 1.051 103 I HN 0.277 nan 8.210 nan 0.000 0.409 104 G N -0.087 108.669 108.800 -0.073 0.000 2.446 104 G HA2 -0.326 3.635 3.960 0.002 0.000 0.217 104 G HA3 -0.326 3.635 3.960 0.002 0.000 0.217 104 G C 1.572 176.450 174.900 -0.035 0.000 1.168 104 G CA 0.831 45.892 45.100 -0.066 0.000 0.771 104 G HN 0.418 nan 8.290 nan 0.000 0.551 105 Q N 0.124 119.903 119.800 -0.035 0.000 2.124 105 Q HA 0.026 4.367 4.340 0.002 0.000 0.202 105 Q C 2.774 178.759 176.000 -0.025 0.000 0.977 105 Q CA 1.513 57.309 55.803 -0.012 0.000 0.850 105 Q CB -0.313 28.417 28.738 -0.014 0.000 0.901 105 Q HN 0.406 nan 8.270 nan 0.000 0.429 106 A N 0.817 123.608 122.820 -0.049 0.000 1.877 106 A HA -0.049 4.272 4.320 0.002 0.000 0.216 106 A C 1.255 178.774 177.584 -0.108 0.000 1.186 106 A CA 0.697 52.688 52.037 -0.077 0.000 0.620 106 A CB -0.634 18.319 19.000 -0.078 0.000 0.822 106 A HN 0.391 nan 8.150 nan 0.000 0.443 110 R N 1.591 121.948 120.500 -0.239 0.000 2.081 110 R HA 0.135 4.476 4.340 0.002 0.000 0.235 110 R C 1.901 178.059 176.300 -0.236 0.000 1.131 110 R CA 1.507 57.327 56.100 -0.465 0.000 0.960 110 R CB -0.483 29.211 30.300 -1.010 0.000 0.856 110 R HN 0.276 nan 8.270 nan 0.000 0.436 111 A N 1.372 124.133 122.820 -0.098 0.000 1.877 111 A HA -0.179 4.142 4.320 0.002 0.000 0.216 111 A C 2.029 179.474 177.584 -0.231 0.000 1.186 111 A CA 1.422 53.406 52.037 -0.089 0.000 0.620 111 A CB -0.392 18.544 19.000 -0.107 0.000 0.822 111 A HN 0.357 nan 8.150 nan 0.000 0.443 112 E N -0.242 119.944 120.200 -0.022 0.000 2.077 112 E HA -0.122 4.230 4.350 0.002 0.000 0.193 112 E C 2.275 178.922 176.600 0.080 0.000 0.989 112 E CA 0.951 57.423 56.400 0.120 0.000 0.800 112 E CB -0.295 29.502 29.700 0.163 0.000 0.746 112 E HN 0.620 nan 8.360 nan 0.000 0.452 113 A N 1.306 124.134 122.820 0.014 0.000 1.933 113 A HA -0.234 4.087 4.320 0.002 0.000 0.218 113 A C 2.060 179.682 177.584 0.062 0.000 1.175 113 A CA 1.665 53.715 52.037 0.021 0.000 0.628 113 A CB -0.349 18.629 19.000 -0.037 0.000 0.814 113 A HN 0.148 nan 8.150 nan 0.000 0.444 114 E N -0.499 119.742 120.200 0.069 0.000 2.077 114 E HA -0.154 4.197 4.350 0.002 0.000 0.193 114 E C 1.514 178.184 176.600 0.117 0.000 0.989 114 E CA 1.383 57.862 56.400 0.132 0.000 0.800 114 E CB -0.451 29.404 29.700 0.259 0.000 0.746 114 E HN 0.509 nan 8.360 nan 0.000 0.452 115 F N 0.624 120.648 119.950 0.123 0.000 2.134 115 F HA -0.045 4.483 4.527 0.002 0.000 0.299 115 F C 2.354 178.181 175.800 0.045 0.000 1.097 115 F CA 1.024 59.066 58.000 0.070 0.000 1.264 115 F CB -1.322 37.709 39.000 0.052 0.000 1.001 115 F HN 0.159 nan 8.300 nan 0.000 0.479 116 A N -0.285 122.669 122.820 0.223 0.000 1.877 116 A HA -0.244 4.077 4.320 0.002 0.000 0.216 116 A C 2.247 179.890 177.584 0.099 0.000 1.186 116 A CA 1.753 53.866 52.037 0.127 0.000 0.620 116 A CB -0.980 18.072 19.000 0.086 0.000 0.822 116 A HN 0.431 nan 8.150 nan 0.000 0.443 117 E N -0.156 120.102 120.200 0.096 0.000 2.118 117 E HA -0.217 4.134 4.350 0.002 0.000 0.195 117 E C 1.897 178.539 176.600 0.071 0.000 0.992 117 E CA 1.171 57.615 56.400 0.074 0.000 0.804 117 E CB -0.093 29.652 29.700 0.075 0.000 0.741 117 E HN 0.601 nan 8.360 nan 0.000 0.458 118 R N -0.936 119.624 120.500 0.099 0.000 2.313 118 R HA 0.077 4.418 4.340 0.002 0.000 0.199 118 R C 1.082 177.429 176.300 0.079 0.000 0.958 118 R CA 0.470 56.623 56.100 0.088 0.000 1.047 118 R CB 0.324 30.700 30.300 0.126 0.000 0.955 118 R HN 0.308 nan 8.270 nan 0.000 0.481 119 G N 1.598 110.445 108.800 0.079 0.000 2.176 119 G HA2 -0.228 3.734 3.960 0.002 0.000 0.252 119 G HA3 -0.228 3.734 3.960 0.002 0.000 0.252 119 G C 0.050 174.981 174.900 0.052 0.000 1.024 119 G CA -0.260 44.875 45.100 0.059 0.000 0.755 119 G HN 0.143 nan 8.290 nan 0.000 0.507 120 I N 0.649 121.255 120.570 0.060 0.000 2.416 120 I HA 0.414 4.585 4.170 0.002 0.000 0.288 120 I C 1.665 177.778 176.117 -0.007 0.000 1.051 120 I CA 0.313 61.612 61.300 -0.002 0.000 1.375 120 I CB 0.744 38.702 38.000 -0.070 0.000 1.407 120 I HN 0.199 nan 8.210 nan 0.000 0.516 121 A N 6.504 129.326 122.820 0.003 0.000 1.929 121 A HA -0.018 4.303 4.320 0.002 0.000 0.216 121 A C 0.576 178.227 177.584 0.111 0.000 1.176 121 A CA 1.148 53.224 52.037 0.065 0.000 0.628 121 A CB 0.073 19.143 19.000 0.116 0.000 0.816 121 A HN 0.584 nan 8.150 nan 0.000 0.444 122 F N -2.240 117.596 119.950 -0.190 0.000 2.608 122 F HA 0.607 5.135 4.527 0.001 0.000 0.309 122 F C -0.558 175.037 175.800 -0.343 0.000 1.103 122 F CA -0.657 57.214 58.000 -0.215 0.000 0.954 122 F CB 1.416 40.362 39.000 -0.091 0.000 1.267 122 F HN 0.181 nan 8.300 nan 0.000 0.444 123 A N 3.538 125.840 122.820 -0.862 0.000 2.515 123 A HA 0.907 5.228 4.320 0.002 0.000 0.296 123 A C -1.620 175.613 177.584 -0.586 0.000 1.094 123 A CA -0.255 51.391 52.037 -0.652 0.000 0.718 123 A CB 1.682 20.426 19.000 -0.427 0.000 1.307 123 A HN 1.559 nan 8.150 nan 0.000 0.408 124 V N -1.033 118.766 119.914 -0.191 0.000 3.130 124 V HA 0.961 5.082 4.120 0.002 0.000 0.310 124 V C -0.976 175.129 176.094 0.019 0.000 1.158 124 V CA -0.819 61.458 62.300 -0.040 0.000 1.029 124 V CB 1.263 32.983 31.823 -0.173 0.000 1.057 124 V HN 1.864 nan 8.190 nan 0.000 0.436 125 L N -0.519 120.604 121.223 -0.166 0.000 2.568 125 L HA 0.784 5.126 4.340 0.002 0.000 0.257 125 L C -1.109 175.551 176.870 -0.350 0.000 1.024 125 L CA -0.771 53.842 54.840 -0.378 0.000 0.854 125 L CB 1.654 43.253 42.059 -0.767 0.000 1.460 125 L HN 0.785 nan 8.230 nan 0.000 0.409 126 H N 0.673 119.723 119.070 -0.033 0.000 2.551 126 H HA 0.832 5.389 4.556 0.002 0.000 0.321 126 H C -0.146 175.170 175.328 -0.020 0.000 1.028 126 H CA 0.042 56.113 56.048 0.038 0.000 1.215 126 H CB 1.664 31.516 29.762 0.149 0.000 1.414 126 H HN 1.057 nan 8.280 nan 0.000 0.480 127 A N 2.760 125.640 122.820 0.099 0.000 2.322 127 A HA 0.446 4.768 4.320 0.002 0.000 0.269 127 A C 0.550 178.224 177.584 0.149 0.000 1.094 127 A CA -0.462 51.667 52.037 0.153 0.000 0.807 127 A CB 0.165 19.302 19.000 0.229 0.000 1.047 127 A HN 0.756 nan 8.150 nan 0.000 0.487 128 T N -1.010 113.623 114.554 0.131 0.000 2.918 128 T HA 0.658 5.009 4.350 0.002 0.000 0.283 128 T C 0.494 175.220 174.700 0.042 0.000 1.001 128 T CA 0.114 62.260 62.100 0.077 0.000 1.041 128 T CB 0.745 69.635 68.868 0.036 0.000 1.028 128 T HN 1.233 nan 8.240 nan 0.000 0.511 132 Q N 1.408 120.973 119.800 -0.391 0.000 2.112 132 Q HA -0.079 4.262 4.340 0.002 0.000 0.206 132 Q C -0.459 175.422 176.000 -0.199 0.000 0.987 132 Q CA 2.526 58.217 55.803 -0.186 0.000 0.858 132 Q CB -0.869 27.858 28.738 -0.019 0.000 0.905 132 Q HN 0.425 nan 8.270 nan 0.000 0.420 133 P HA -0.119 nan 4.420 nan 0.000 0.217 133 P C 1.618 178.834 177.300 -0.141 0.000 1.150 133 P CA 0.821 63.846 63.100 -0.125 0.000 0.832 133 P CB -0.297 31.337 31.700 -0.110 0.000 0.787 134 L N -1.273 119.786 121.223 -0.273 0.000 2.017 134 L HA -0.181 4.160 4.340 0.002 0.000 0.208 134 L C 2.193 179.016 176.870 -0.080 0.000 1.073 134 L CA 2.008 56.716 54.840 -0.220 0.000 0.745 134 L CB -1.546 40.315 42.059 -0.330 0.000 0.894 134 L HN -0.098 nan 8.230 nan 0.000 0.432 135 Y N 0.123 120.385 120.300 -0.062 0.000 2.181 135 Y HA -0.066 4.485 4.550 0.002 0.000 0.288 135 Y C 2.666 178.664 175.900 0.163 0.000 1.146 135 Y CA 0.732 58.794 58.100 -0.063 0.000 1.164 135 Y CB -1.749 36.536 38.460 -0.292 0.000 0.982 135 Y HN 0.294 nan 8.280 nan 0.000 0.515 136 A N 0.601 123.552 122.820 0.217 0.000 1.902 136 A HA -0.144 4.178 4.320 0.002 0.000 0.217 136 A C 1.767 179.438 177.584 0.145 0.000 1.181 136 A CA 0.689 52.834 52.037 0.179 0.000 0.623 136 A CB -0.628 18.432 19.000 0.100 0.000 0.818 136 A HN 0.287 nan 8.150 nan 0.000 0.443 140 W N 1.799 123.116 121.300 0.028 0.000 2.316 140 W HA 0.690 5.351 4.660 0.001 0.000 0.321 140 W C 0.441 176.974 176.519 0.024 0.000 1.203 140 W CA -0.121 57.228 57.345 0.007 0.000 1.214 140 W CB 1.525 30.992 29.460 0.011 0.000 1.169 140 W HN 0.010 nan 8.180 nan 0.000 0.561 141 S N 2.724 118.544 115.700 0.200 0.000 2.513 141 S HA 0.550 5.021 4.470 0.002 0.000 0.299 141 S C -2.350 172.340 174.600 0.149 0.000 1.087 141 S CA -1.209 57.077 58.200 0.144 0.000 1.012 141 S CB 1.232 64.488 63.200 0.094 0.000 1.044 141 S HN 0.188 nan 8.310 nan 0.000 0.485 142 P HA 0.193 nan 4.420 nan 0.000 0.266 142 P C 0.091 177.454 177.300 0.104 0.000 1.195 142 P CA -0.218 62.947 63.100 0.109 0.000 0.768 142 P CB 0.246 32.002 31.700 0.093 0.000 0.838 143 T N -2.542 112.072 114.554 0.099 0.000 2.910 143 T HA 0.382 4.733 4.350 0.002 0.000 0.279 143 T C 0.907 175.667 174.700 0.099 0.000 0.989 143 T CA -0.118 62.045 62.100 0.106 0.000 0.968 143 T CB 0.578 69.507 68.868 0.102 0.000 1.135 143 T HN 0.409 nan 8.240 nan 0.000 0.562 144 T N -2.369 112.249 114.554 0.106 0.000 3.206 144 T HA 0.246 4.597 4.350 0.002 0.000 0.253 144 T C 0.480 175.244 174.700 0.106 0.000 1.042 144 T CA -0.469 61.691 62.100 0.098 0.000 0.931 144 T CB -0.459 68.466 68.868 0.096 0.000 1.029 144 T HN 0.757 nan 8.240 nan 0.000 0.564 148 K N 0.928 121.340 120.400 0.020 0.000 2.550 148 K HA 0.597 4.918 4.320 0.002 0.000 0.252 148 K C -3.168 173.434 176.600 0.003 0.000 0.943 148 K CA -1.336 54.958 56.287 0.012 0.000 0.806 148 K CB 1.527 34.037 32.500 0.016 0.000 1.289 148 K HN 0.589 nan 8.250 nan 0.000 0.435 149 P HA 0.130 nan 4.420 nan 0.000 0.271 149 P C -0.013 177.284 177.300 -0.005 0.000 1.216 149 P CA -0.582 62.513 63.100 -0.009 0.000 0.776 149 P CB 0.579 32.272 31.700 -0.013 0.000 0.881 150 I N 1.550 122.116 120.570 -0.006 0.000 4.300 150 I HA 0.091 4.262 4.170 0.002 0.000 0.234 150 I C 1.812 177.925 176.117 -0.005 0.000 1.037 150 I CA 0.603 61.901 61.300 -0.003 0.000 1.620 150 I CB -1.654 36.345 38.000 -0.001 0.000 1.514 150 I HN 0.313 nan 8.210 nan 0.000 0.462 151 A N 0.584 123.400 122.820 -0.007 0.000 2.132 151 A HA 0.389 4.710 4.320 0.002 0.000 0.213 151 A C 1.327 178.905 177.584 -0.011 0.000 1.154 151 A CA 0.727 52.760 52.037 -0.007 0.000 0.753 151 A CB -0.824 18.172 19.000 -0.006 0.000 0.826 151 A HN 0.463 nan 8.150 nan 0.000 0.469 152 G N 0.000 108.791 108.800 -0.015 0.000 5.446 152 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 152 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 152 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 152 G HN 0.000 nan 8.290 nan 0.000 0.925