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 2int_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKRLDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.338 175.328 0.016 0.000 0.993 1 H CA 0.000 56.049 56.048 0.002 0.000 1.023 1 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 2 K N 3.749 124.104 120.400 -0.074 0.000 2.138 2 K HA 0.481 4.803 4.320 0.003 0.000 0.263 2 K C -0.266 176.156 176.600 -0.296 0.000 0.965 2 K CA -0.572 55.630 56.287 -0.143 0.000 0.868 2 K CB 1.782 34.281 32.500 -0.001 0.000 1.083 2 K HN 0.599 nan 8.250 nan 0.000 0.443 3 c N 1.265 119.700 118.600 -0.276 0.000 2.859 3 c HA 0.143 4.715 4.570 0.003 0.000 0.256 3 c C 0.316 174.303 174.090 -0.172 0.000 1.660 3 c CA -0.784 55.380 56.329 -0.274 0.000 1.755 3 c CB -0.766 41.548 42.510 -0.327 0.000 3.127 3 c HN 0.695 nan 8.230 nan 0.000 0.494 4 D N 0.573 120.907 120.400 -0.111 0.000 2.362 4 D HA 0.105 4.747 4.640 0.003 0.000 0.242 4 D C 1.122 177.382 176.300 -0.066 0.000 1.132 4 D CA -0.177 53.781 54.000 -0.070 0.000 0.907 4 D CB 0.635 41.415 40.800 -0.034 0.000 1.195 4 D HN 0.093 nan 8.370 nan 0.000 0.429 5 I N 2.204 122.744 120.570 -0.049 0.000 2.423 5 I HA -0.246 3.926 4.170 0.003 0.000 0.254 5 I C 2.094 178.202 176.117 -0.015 0.000 1.151 5 I CA 1.381 62.663 61.300 -0.029 0.000 1.421 5 I CB -0.688 37.300 38.000 -0.020 0.000 1.079 5 I HN 0.453 nan 8.210 nan 0.000 0.431 6 T N 0.458 114.999 114.554 -0.021 0.000 2.699 6 T HA -0.224 4.128 4.350 0.003 0.000 0.268 6 T C 1.869 176.548 174.700 -0.035 0.000 1.036 6 T CA 1.450 63.535 62.100 -0.025 0.000 1.147 6 T CB -0.391 68.463 68.868 -0.023 0.000 0.862 6 T HN 0.177 nan 8.240 nan 0.000 0.446 7 L N 1.067 122.275 121.223 -0.026 0.000 2.081 7 L HA -0.121 4.221 4.340 0.003 0.000 0.212 7 L C 2.617 179.516 176.870 0.049 0.000 1.080 7 L CA 1.686 56.526 54.840 -0.000 0.000 0.754 7 L CB -0.898 41.180 42.059 0.031 0.000 0.893 7 L HN 0.235 nan 8.230 nan 0.000 0.433 8 Q N -0.799 119.045 119.800 0.074 0.000 2.172 8 Q HA -0.156 4.186 4.340 0.003 0.000 0.200 8 Q C 1.977 177.978 176.000 0.002 0.000 0.964 8 Q CA 1.316 57.172 55.803 0.088 0.000 0.855 8 Q CB -0.021 28.793 28.738 0.127 0.000 0.918 8 Q HN 0.394 nan 8.270 nan 0.000 0.444 9 E N 0.022 120.211 120.200 -0.018 0.000 2.107 9 E HA -0.076 4.276 4.350 0.003 0.000 0.191 9 E C 2.013 178.571 176.600 -0.071 0.000 0.982 9 E CA 0.844 57.217 56.400 -0.045 0.000 0.809 9 E CB -0.104 29.574 29.700 -0.036 0.000 0.756 9 E HN 0.491 nan 8.360 nan 0.000 0.459 10 I N 0.872 121.398 120.570 -0.074 0.000 2.163 10 I HA -0.250 3.922 4.170 0.003 0.000 0.240 10 I C 2.425 178.481 176.117 -0.102 0.000 1.081 10 I CA 0.973 62.212 61.300 -0.102 0.000 1.353 10 I CB -0.313 37.600 38.000 -0.145 0.000 1.054 10 I HN 0.031 nan 8.210 nan 0.000 0.407 11 I N 0.611 121.132 120.570 -0.082 0.000 2.208 11 I HA -0.312 3.860 4.170 0.003 0.000 0.245 11 I C 2.585 178.630 176.117 -0.120 0.000 1.097 11 I CA 1.466 62.708 61.300 -0.096 0.000 1.363 11 I CB -0.454 37.496 38.000 -0.083 0.000 1.051 11 I HN 0.194 nan 8.210 nan 0.000 0.413 12 K N 0.397 120.726 120.400 -0.118 0.000 2.002 12 K HA -0.156 4.166 4.320 0.003 0.000 0.209 12 K C 2.173 178.641 176.600 -0.221 0.000 1.048 12 K CA 2.134 58.332 56.287 -0.149 0.000 0.930 12 K CB -0.292 32.131 32.500 -0.128 0.000 0.714 12 K HN 0.317 nan 8.250 nan 0.000 0.438 13 T N 2.221 116.638 114.554 -0.229 0.000 2.684 13 T HA -0.147 4.205 4.350 0.003 0.000 0.267 13 T C 1.911 176.455 174.700 -0.260 0.000 1.036 13 T CA 1.161 63.066 62.100 -0.326 0.000 1.148 13 T CB -0.276 68.465 68.868 -0.212 0.000 0.863 13 T HN 0.119 nan 8.240 nan 0.000 0.436 14 L N 0.963 122.088 121.223 -0.164 0.000 2.079 14 L HA -0.162 4.180 4.340 0.003 0.000 0.210 14 L C 2.388 179.183 176.870 -0.124 0.000 1.081 14 L CA 1.456 56.224 54.840 -0.120 0.000 0.752 14 L CB -0.704 41.292 42.059 -0.105 0.000 0.896 14 L HN 0.394 nan 8.230 nan 0.000 0.433 15 N N -0.962 117.651 118.700 -0.145 0.000 2.244 15 N HA -0.137 4.605 4.740 0.003 0.000 0.183 15 N C 1.799 177.230 175.510 -0.132 0.000 1.016 15 N CA 1.261 54.235 53.050 -0.126 0.000 0.866 15 N CB 0.058 38.471 38.487 -0.123 0.000 0.980 15 N HN 0.324 nan 8.380 nan 0.000 0.430 16 S N 0.561 116.134 115.700 -0.213 0.000 2.446 16 S HA 0.082 4.554 4.470 0.003 0.000 0.225 16 S C 1.905 176.473 174.600 -0.055 0.000 1.016 16 S CA 0.249 58.336 58.200 -0.189 0.000 0.943 16 S CB -0.162 62.790 63.200 -0.415 0.000 0.786 16 S HN 0.195 nan 8.310 nan 0.000 0.508 17 L N 2.004 123.181 121.223 -0.076 0.000 2.005 17 L HA -0.087 4.255 4.340 0.003 0.000 0.207 17 L C 3.098 179.984 176.870 0.027 0.000 1.072 17 L CA 1.715 56.583 54.840 0.047 0.000 0.744 17 L CB -1.017 41.061 42.059 0.031 0.000 0.895 17 L HN 0.512 nan 8.230 nan 0.000 0.433 18 T N -2.846 111.701 114.554 -0.012 0.000 3.035 18 T HA -0.160 4.192 4.350 0.003 0.000 0.268 18 T C 1.395 176.094 174.700 -0.003 0.000 1.109 18 T CA 1.025 63.119 62.100 -0.010 0.000 1.119 18 T CB -0.307 68.543 68.868 -0.029 0.000 0.900 18 T HN 0.577 nan 8.240 nan 0.000 0.503 19 E N 0.950 121.149 120.200 -0.002 0.000 2.478 19 E HA 0.022 4.374 4.350 0.003 0.000 0.194 19 E C 1.120 177.734 176.600 0.024 0.000 1.045 19 E CA -0.206 56.196 56.400 0.003 0.000 0.868 19 E CB 0.031 29.728 29.700 -0.005 0.000 0.885 19 E HN 0.604 nan 8.360 nan 0.000 0.505 20 Q N 1.749 121.574 119.800 0.041 0.000 2.363 20 Q HA 0.167 4.509 4.340 0.003 0.000 0.265 20 Q C -1.235 174.798 176.000 0.055 0.000 1.032 20 Q CA -0.876 54.961 55.803 0.057 0.000 0.746 20 Q CB 1.308 30.100 28.738 0.089 0.000 1.237 20 Q HN -0.077 nan 8.270 nan 0.000 0.475 21 K N 3.031 123.459 120.400 0.047 0.000 2.143 21 K HA 0.497 4.818 4.320 0.003 0.000 0.272 21 K C -1.007 175.629 176.600 0.059 0.000 1.001 21 K CA 0.138 56.454 56.287 0.047 0.000 0.915 21 K CB 1.526 34.049 32.500 0.038 0.000 1.047 21 K HN 0.741 nan 8.250 nan 0.000 0.458 22 T N 2.852 117.449 114.554 0.072 0.000 2.645 22 T HA 0.268 4.620 4.350 0.003 0.000 0.273 22 T C 0.987 175.741 174.700 0.091 0.000 0.960 22 T CA -0.654 61.502 62.100 0.092 0.000 1.051 22 T CB 0.593 69.537 68.868 0.127 0.000 1.366 22 T HN 0.360 nan 8.240 nan 0.000 0.536 23 L N 0.483 121.767 121.223 0.102 0.000 2.156 23 L HA 0.081 4.423 4.340 0.003 0.000 0.208 23 L C 2.508 179.435 176.870 0.096 0.000 1.095 23 L CA 1.481 56.370 54.840 0.082 0.000 0.770 23 L CB -0.514 41.585 42.059 0.066 0.000 0.914 23 L HN 0.742 nan 8.230 nan 0.000 0.439 24 c N -0.978 117.709 118.600 0.145 0.000 2.485 24 c HA -0.069 4.503 4.570 0.003 0.000 0.277 24 c C 2.849 177.068 174.090 0.214 0.000 1.376 24 c CA 1.083 57.527 56.329 0.192 0.000 1.759 24 c CB -0.892 41.815 42.510 0.329 0.000 1.970 24 c HN 0.711 nan 8.230 nan 0.000 0.509 25 T N -1.884 112.750 114.554 0.133 0.000 2.977 25 T HA -0.128 4.223 4.350 0.003 0.000 0.271 25 T C 1.154 175.883 174.700 0.048 0.000 1.105 25 T CA 1.481 63.610 62.100 0.049 0.000 1.116 25 T CB -0.433 68.454 68.868 0.032 0.000 0.878 25 T HN 0.653 nan 8.240 nan 0.000 0.509 26 E N 0.050 120.292 120.200 0.069 0.000 2.474 26 E HA 0.341 4.693 4.350 0.003 0.000 0.195 26 E C 0.236 176.879 176.600 0.071 0.000 1.039 26 E CA -0.329 56.107 56.400 0.059 0.000 0.881 26 E CB 0.155 29.884 29.700 0.049 0.000 0.970 26 E HN 0.545 nan 8.360 nan 0.000 0.486 27 L N 0.395 121.677 121.223 0.098 0.000 2.475 27 L HA 0.186 4.528 4.340 0.003 0.000 0.253 27 L C 0.748 177.712 176.870 0.157 0.000 1.198 27 L CA -0.117 54.782 54.840 0.098 0.000 0.814 27 L CB 0.856 42.908 42.059 -0.012 0.000 1.134 27 L HN -0.074 nan 8.230 nan 0.000 0.478 28 T N 0.395 115.040 114.554 0.152 0.000 2.918 28 T HA 0.548 4.900 4.350 0.003 0.000 0.283 28 T C -0.536 174.261 174.700 0.162 0.000 1.001 28 T CA -0.300 61.880 62.100 0.133 0.000 1.041 28 T CB 1.651 70.573 68.868 0.090 0.000 1.028 28 T HN 0.230 nan 8.240 nan 0.000 0.511 29 V N 1.510 121.453 119.914 0.049 0.000 3.049 29 V HA 0.370 4.492 4.120 0.003 0.000 0.309 29 V C -0.149 175.899 176.094 -0.076 0.000 1.148 29 V CA -0.947 61.317 62.300 -0.060 0.000 0.990 29 V CB 2.726 34.350 31.823 -0.332 0.000 1.039 29 V HN 0.986 nan 8.190 nan 0.000 0.430 30 T N 2.135 116.633 114.554 -0.093 0.000 2.817 30 T HA 0.022 4.374 4.350 0.003 0.000 0.295 30 T C 0.031 174.703 174.700 -0.046 0.000 0.958 30 T CA 0.234 62.303 62.100 -0.052 0.000 1.157 30 T CB -0.019 68.819 68.868 -0.050 0.000 0.898 30 T HN 0.674 nan 8.240 nan 0.000 0.536 31 D N 2.895 123.314 120.400 0.032 0.000 2.482 31 D HA 0.050 4.692 4.640 0.003 0.000 0.244 31 D C 0.959 177.252 176.300 -0.012 0.000 1.242 31 D CA -0.459 53.601 54.000 0.100 0.000 1.097 31 D CB -0.183 40.689 40.800 0.121 0.000 1.109 31 D HN 0.336 nan 8.370 nan 0.000 0.510 32 I N 2.175 122.648 120.570 -0.162 0.000 2.700 32 I HA -0.187 3.985 4.170 0.003 0.000 0.261 32 I C 0.960 176.854 176.117 -0.372 0.000 1.219 32 I CA 0.822 61.918 61.300 -0.341 0.000 1.463 32 I CB -0.202 37.528 38.000 -0.451 0.000 1.092 32 I HN 0.269 nan 8.210 nan 0.000 0.452 33 F N -0.669 119.339 119.950 0.097 0.000 2.837 33 F HA 0.454 4.983 4.527 0.003 0.000 0.298 33 F C 1.489 177.309 175.800 0.034 0.000 1.161 33 F CA -0.089 57.934 58.000 0.037 0.000 1.353 33 F CB -0.731 38.261 39.000 -0.013 0.000 0.951 33 F HN -0.041 nan 8.300 nan 0.000 0.508 34 A N -0.368 122.535 122.820 0.137 0.000 2.469 34 A HA 0.706 5.028 4.320 0.003 0.000 0.245 34 A C 1.203 178.826 177.584 0.065 0.000 1.221 34 A CA 0.118 52.212 52.037 0.095 0.000 0.946 34 A CB -0.294 18.750 19.000 0.075 0.000 1.049 34 A HN 0.179 nan 8.150 nan 0.000 0.529 35 A N 0.595 123.453 122.820 0.065 0.000 2.332 35 A HA 0.500 4.822 4.320 0.003 0.000 0.258 35 A C 0.937 178.552 177.584 0.051 0.000 1.087 35 A CA 0.414 52.479 52.037 0.046 0.000 0.802 35 A CB 0.108 19.131 19.000 0.038 0.000 1.042 35 A HN 1.047 nan 8.150 nan 0.000 0.489 36 S N -0.596 115.125 115.700 0.036 0.000 2.489 36 S HA 0.478 4.949 4.470 0.003 0.000 0.237 36 S C -0.403 174.212 174.600 0.025 0.000 1.220 36 S CA -0.248 57.969 58.200 0.029 0.000 1.231 36 S CB -0.859 62.355 63.200 0.022 0.000 0.900 36 S HN 0.998 nan 8.310 nan 0.000 0.492 37 K N -0.788 119.631 120.400 0.030 0.000 2.267 37 K HA 0.108 4.429 4.320 0.003 0.000 0.226 37 K C -1.177 175.439 176.600 0.027 0.000 1.767 37 K CA -0.301 55.999 56.287 0.023 0.000 0.718 37 K CB -1.393 31.116 32.500 0.015 0.000 1.393 37 K HN 0.107 nan 8.250 nan 0.000 0.367 38 N N 1.971 120.696 118.700 0.042 0.000 2.454 38 N HA 0.066 4.808 4.740 0.003 0.000 0.254 38 N C -0.790 174.727 175.510 0.012 0.000 1.228 38 N CA 0.896 53.972 53.050 0.044 0.000 0.900 38 N CB 0.966 39.505 38.487 0.086 0.000 1.089 38 N HN 0.585 nan 8.380 nan 0.000 0.449 39 T N -0.207 114.348 114.554 0.003 0.000 2.788 39 T HA 0.417 4.769 4.350 0.003 0.000 0.296 39 T C -0.566 174.117 174.700 -0.028 0.000 1.009 39 T CA -0.668 61.426 62.100 -0.010 0.000 0.949 39 T CB 0.324 69.191 68.868 -0.001 0.000 0.946 39 T HN 0.533 nan 8.240 nan 0.000 0.453 40 T N 2.155 116.683 114.554 -0.043 0.000 0.549 40 T HA -0.138 4.214 4.350 0.003 0.000 0.773 40 T C 0.974 175.595 174.700 -0.131 0.000 0.992 40 T CA 0.538 62.598 62.100 -0.068 0.000 4.072 40 T CB -0.668 68.174 68.868 -0.042 0.000 2.300 40 T HN 0.993 nan 8.240 nan 0.000 0.397 41 E N 1.325 121.404 120.200 -0.201 0.000 2.418 41 E HA -0.078 4.274 4.350 0.003 0.000 0.197 41 E C 1.614 177.794 176.600 -0.700 0.000 1.026 41 E CA 0.597 56.743 56.400 -0.424 0.000 0.862 41 E CB 0.096 29.534 29.700 -0.437 0.000 0.799 41 E HN 0.325 nan 8.360 nan 0.000 0.518 42 K N 0.871 121.061 120.400 -0.348 0.000 2.323 42 K HA 0.087 4.409 4.320 0.003 0.000 0.197 42 K C 1.576 178.149 176.600 -0.046 0.000 1.043 42 K CA 0.621 56.804 56.287 -0.173 0.000 0.997 42 K CB 0.238 32.725 32.500 -0.021 0.000 0.807 42 K HN 0.289 nan 8.250 nan 0.000 0.497 43 E N -0.213 119.945 120.200 -0.070 0.000 2.076 43 E HA -0.053 4.299 4.350 0.003 0.000 0.190 43 E C 1.478 178.079 176.600 0.001 0.000 0.979 43 E CA 1.127 57.524 56.400 -0.005 0.000 0.807 43 E CB 0.180 29.878 29.700 -0.004 0.000 0.761 43 E HN 0.146 nan 8.360 nan 0.000 0.454 44 T N 1.037 115.560 114.554 -0.052 0.000 2.684 44 T HA -0.155 4.197 4.350 0.003 0.000 0.267 44 T C 1.423 176.230 174.700 0.178 0.000 1.036 44 T CA 1.096 63.215 62.100 0.032 0.000 1.148 44 T CB -0.285 68.567 68.868 -0.027 0.000 0.863 44 T HN 0.079 nan 8.240 nan 0.000 0.436 45 F N 0.888 120.861 119.950 0.038 0.000 2.134 45 F HA -0.054 4.475 4.527 0.003 0.000 0.299 45 F C 2.892 178.635 175.800 -0.095 0.000 1.097 45 F CA -0.485 57.514 58.000 -0.002 0.000 1.264 45 F CB -1.687 37.322 39.000 0.015 0.000 1.001 45 F HN 0.267 nan 8.300 nan 0.000 0.479 46 c N 0.936 119.618 118.600 0.137 0.000 2.429 46 c HA -0.160 4.412 4.570 0.003 0.000 0.277 46 c C 2.980 177.007 174.090 -0.105 0.000 1.262 46 c CA 0.938 57.277 56.329 0.017 0.000 1.733 46 c CB -1.086 41.526 42.510 0.170 0.000 2.010 46 c HN 0.420 nan 8.230 nan 0.000 0.483 47 R N 0.596 121.092 120.500 -0.007 0.000 2.081 47 R HA -0.073 4.268 4.340 0.003 0.000 0.235 47 R C 2.471 178.744 176.300 -0.046 0.000 1.131 47 R CA 1.756 57.840 56.100 -0.027 0.000 0.960 47 R CB -0.486 29.802 30.300 -0.020 0.000 0.856 47 R HN 0.615 nan 8.270 nan 0.000 0.436 48 A N 0.901 123.737 122.820 0.026 0.000 1.929 48 A HA -0.024 4.298 4.320 0.003 0.000 0.216 48 A C 2.324 179.885 177.584 -0.038 0.000 1.176 48 A CA 1.430 53.564 52.037 0.161 0.000 0.628 48 A CB -0.590 18.584 19.000 0.290 0.000 0.816 48 A HN 0.388 nan 8.150 nan 0.000 0.444 49 A N -0.838 121.793 122.820 -0.315 0.000 1.877 49 A HA -0.098 4.224 4.320 0.003 0.000 0.216 49 A C 2.303 179.493 177.584 -0.658 0.000 1.186 49 A CA 2.322 53.905 52.037 -0.756 0.000 0.620 49 A CB -1.315 16.705 19.000 -1.633 0.000 0.822 49 A HN 0.408 nan 8.150 nan 0.000 0.443 50 T N -0.762 113.491 114.554 -0.501 0.000 2.746 50 T HA -0.108 4.244 4.350 0.003 0.000 0.267 50 T C 1.803 176.467 174.700 -0.061 0.000 1.039 50 T CA 1.576 63.631 62.100 -0.076 0.000 1.142 50 T CB -0.301 68.594 68.868 0.045 0.000 0.866 50 T HN 0.124 nan 8.240 nan 0.000 0.444 51 V N 0.975 120.819 119.914 -0.118 0.000 2.591 51 V HA 0.047 4.168 4.120 0.003 0.000 0.249 51 V C 2.254 178.249 176.094 -0.166 0.000 1.053 51 V CA 1.088 63.291 62.300 -0.161 0.000 1.068 51 V CB -0.360 31.326 31.823 -0.229 0.000 0.689 51 V HN 0.448 nan 8.190 nan 0.000 0.462 52 L N -0.580 120.566 121.223 -0.127 0.000 2.156 52 L HA -0.101 4.241 4.340 0.003 0.000 0.208 52 L C 2.593 179.464 176.870 0.002 0.000 1.095 52 L CA 1.357 56.193 54.840 -0.007 0.000 0.770 52 L CB -0.516 41.589 42.059 0.077 0.000 0.914 52 L HN 0.229 nan 8.230 nan 0.000 0.439 53 R N 0.001 120.418 120.500 -0.139 0.000 2.090 53 R HA -0.148 4.194 4.340 0.003 0.000 0.228 53 R C 2.326 178.273 176.300 -0.588 0.000 1.110 53 R CA 1.216 57.013 56.100 -0.505 0.000 0.973 53 R CB 0.013 30.270 30.300 -0.073 0.000 0.869 53 R HN 0.385 nan 8.270 nan 0.000 0.440 54 Q N -0.729 118.900 119.800 -0.285 0.000 2.050 54 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 54 Q C 1.793 177.641 176.000 -0.253 0.000 0.980 54 Q CA 1.771 57.405 55.803 -0.282 0.000 0.840 54 Q CB -0.178 28.527 28.738 -0.055 0.000 0.898 54 Q HN 0.284 nan 8.270 nan 0.000 0.424 55 F N 0.919 120.777 119.950 -0.152 0.000 2.014 55 F HA -0.322 4.207 4.527 0.003 0.000 0.295 55 F C 2.341 178.218 175.800 0.128 0.000 1.145 55 F CA 1.972 60.013 58.000 0.069 0.000 1.178 55 F CB -0.791 38.232 39.000 0.038 0.000 0.972 55 F HN 0.199 nan 8.300 nan 0.000 0.476 56 Y N -0.032 120.493 120.300 0.376 0.000 2.207 56 Y HA -0.118 4.433 4.550 0.003 0.000 0.287 56 Y C 2.226 178.143 175.900 0.029 0.000 1.156 56 Y CA 1.216 59.452 58.100 0.226 0.000 1.182 56 Y CB -1.869 36.711 38.460 0.200 0.000 0.979 56 Y HN 0.057 nan 8.280 nan 0.000 0.521 57 S N 0.025 115.568 115.700 -0.261 0.000 2.356 57 S HA -0.193 4.278 4.470 0.003 0.000 0.223 57 S C 1.543 176.023 174.600 -0.200 0.000 1.032 57 S CA 1.667 59.721 58.200 -0.243 0.000 1.005 57 S CB -0.604 62.301 63.200 -0.492 0.000 0.867 57 S HN 0.803 nan 8.310 nan 0.000 0.449 58 H N -0.816 118.145 119.070 -0.182 0.000 2.535 58 H HA 0.157 4.714 4.556 0.003 0.000 0.273 58 H C 1.209 176.218 175.328 -0.532 0.000 0.983 58 H CA 0.784 56.621 56.048 -0.351 0.000 1.238 58 H CB 0.196 29.660 29.762 -0.496 0.000 1.412 58 H HN 0.414 nan 8.280 nan 0.000 0.562 59 H N -0.538 118.475 119.070 -0.096 0.000 2.755 59 H HA 0.055 4.614 4.556 0.004 0.000 0.273 59 H C 1.360 176.762 175.328 0.124 0.000 1.055 59 H CA 0.093 56.084 56.048 -0.096 0.000 1.191 59 H CB 0.801 30.319 29.762 -0.406 0.000 1.536 59 H HN 0.494 nan 8.280 nan 0.000 0.529 60 E N 2.075 122.410 120.200 0.225 0.000 2.110 60 E HA -0.167 4.185 4.350 0.003 0.000 0.193 60 E C 0.604 177.391 176.600 0.311 0.000 0.988 60 E CA 1.307 57.886 56.400 0.299 0.000 0.804 60 E CB 0.313 30.137 29.700 0.207 0.000 0.745 60 E HN 0.283 nan 8.360 nan 0.000 0.458 61 K N 0.254 120.754 120.400 0.166 0.000 2.758 61 K HA 0.233 4.555 4.320 0.003 0.000 0.208 61 K C -0.663 175.963 176.600 0.043 0.000 1.091 61 K CA -0.320 56.029 56.287 0.104 0.000 1.059 61 K CB 0.569 33.114 32.500 0.074 0.000 0.801 61 K HN -0.141 nan 8.250 nan 0.000 0.470 62 D N 1.887 122.314 120.400 0.046 0.000 2.358 62 D HA -0.037 4.605 4.640 0.003 0.000 0.258 62 D C 0.859 177.151 176.300 -0.013 0.000 1.223 62 D CA 0.272 54.286 54.000 0.024 0.000 0.886 62 D CB 1.398 42.269 40.800 0.118 0.000 1.120 62 D HN 0.386 nan 8.370 nan 0.000 0.482 63 T N 2.073 116.618 114.554 -0.015 0.000 2.849 63 T HA -0.185 4.167 4.350 0.003 0.000 0.270 63 T C 1.737 176.422 174.700 -0.025 0.000 1.066 63 T CA 0.886 62.969 62.100 -0.027 0.000 1.130 63 T CB -0.027 68.828 68.868 -0.022 0.000 0.864 63 T HN 0.393 nan 8.240 nan 0.000 0.481 64 R N -0.262 120.237 120.500 -0.002 0.000 2.189 64 R HA 0.116 4.458 4.340 0.003 0.000 0.223 64 R C 2.072 178.368 176.300 -0.006 0.000 1.092 64 R CA 1.251 57.356 56.100 0.008 0.000 0.989 64 R CB -0.377 29.945 30.300 0.037 0.000 0.876 64 R HN 0.493 nan 8.270 nan 0.000 0.457 65 c N -0.769 117.801 118.600 -0.051 0.000 2.935 65 c HA 0.241 4.813 4.570 0.003 0.000 0.308 65 c C 2.151 176.036 174.090 -0.343 0.000 1.263 65 c CA -0.473 55.777 56.329 -0.132 0.000 1.738 65 c CB -0.325 42.134 42.510 -0.085 0.000 2.237 65 c HN 0.389 nan 8.230 nan 0.000 0.600 66 L N 1.792 122.831 121.223 -0.307 0.000 2.127 66 L HA 0.071 4.412 4.340 0.003 0.000 0.211 66 L C 1.541 178.449 176.870 0.064 0.000 1.089 66 L CA 1.710 56.455 54.840 -0.157 0.000 0.757 66 L CB -1.071 40.956 42.059 -0.054 0.000 0.899 66 L HN 0.635 nan 8.230 nan 0.000 0.434 67 G N -2.192 106.615 108.800 0.012 0.000 2.746 67 G HA2 -0.056 3.906 3.960 0.003 0.000 0.685 67 G HA3 -0.056 3.906 3.960 0.003 0.000 0.685 67 G C 0.260 175.158 174.900 -0.004 0.000 1.350 67 G CA -0.263 44.859 45.100 0.037 0.000 0.837 67 G HN 0.222 nan 8.290 nan 0.000 0.564 68 A N -0.388 122.429 122.820 -0.005 0.000 1.909 68 A HA 0.626 4.948 4.320 0.003 0.000 0.209 68 A C 1.901 179.465 177.584 -0.033 0.000 1.247 68 A CA 2.380 54.400 52.037 -0.029 0.000 0.660 68 A CB -0.611 18.379 19.000 -0.017 0.000 0.910 68 A HN 2.482 nan 8.150 nan 0.000 0.465 69 T N -3.726 110.821 114.554 -0.012 0.000 2.824 69 T HA 0.590 4.942 4.350 0.003 0.000 0.277 69 T C 1.153 175.834 174.700 -0.031 0.000 0.975 69 T CA 0.033 62.121 62.100 -0.020 0.000 0.966 69 T CB 1.416 70.281 68.868 -0.005 0.000 1.054 69 T HN 0.582 nan 8.240 nan 0.000 0.533 70 A N -0.403 122.375 122.820 -0.070 0.000 2.015 70 A HA -0.035 4.287 4.320 0.003 0.000 0.219 70 A C 2.419 179.846 177.584 -0.263 0.000 1.163 70 A CA 1.316 53.229 52.037 -0.208 0.000 0.646 70 A CB -0.998 17.907 19.000 -0.157 0.000 0.806 70 A HN 0.925 nan 8.150 nan 0.000 0.448 71 Q N -0.519 119.246 119.800 -0.059 0.000 2.016 71 Q HA -0.239 4.103 4.340 0.003 0.000 0.200 71 Q C 2.278 178.302 176.000 0.040 0.000 0.978 71 Q CA 1.906 57.722 55.803 0.022 0.000 0.833 71 Q CB -0.173 28.590 28.738 0.041 0.000 0.895 71 Q HN 0.802 nan 8.270 nan 0.000 0.427 72 Q N -0.546 119.281 119.800 0.045 0.000 2.112 72 Q HA -0.200 4.142 4.340 0.003 0.000 0.206 72 Q C 1.856 177.934 176.000 0.130 0.000 0.987 72 Q CA 1.702 57.551 55.803 0.078 0.000 0.858 72 Q CB -0.246 28.533 28.738 0.067 0.000 0.905 72 Q HN 0.326 nan 8.270 nan 0.000 0.420 73 F N 0.509 120.424 119.950 -0.058 0.000 2.146 73 F HA -0.195 4.333 4.527 0.002 0.000 0.298 73 F C 2.025 177.871 175.800 0.076 0.000 1.096 73 F CA 1.493 59.473 58.000 -0.032 0.000 1.275 73 F CB -0.172 38.754 39.000 -0.124 0.000 1.008 73 F HN 0.129 nan 8.300 nan 0.000 0.480 74 H N 0.270 119.285 119.070 -0.091 0.000 2.357 74 H HA 0.013 4.571 4.556 0.003 0.000 0.301 74 H C 2.486 177.703 175.328 -0.185 0.000 1.082 74 H CA 1.553 57.478 56.048 -0.205 0.000 1.342 74 H CB -0.475 29.247 29.762 -0.068 0.000 1.389 74 H HN 0.263 nan 8.280 nan 0.000 0.511 75 R N -0.314 120.215 120.500 0.048 0.000 2.081 75 R HA -0.137 4.204 4.340 0.003 0.000 0.235 75 R C 2.323 178.609 176.300 -0.024 0.000 1.131 75 R CA 1.136 57.244 56.100 0.014 0.000 0.960 75 R CB -0.412 29.922 30.300 0.057 0.000 0.856 75 R HN 0.498 nan 8.270 nan 0.000 0.436 76 H N 1.382 120.407 119.070 -0.075 0.000 2.319 76 H HA -0.125 4.433 4.556 0.002 0.000 0.299 76 H C 1.681 176.918 175.328 -0.151 0.000 1.092 76 H CA 1.804 57.814 56.048 -0.063 0.000 1.302 76 H CB 0.237 29.998 29.762 -0.002 0.000 1.373 76 H HN 0.094 nan 8.280 nan 0.000 0.497 77 K N -0.017 120.199 120.400 -0.307 0.000 2.063 77 K HA -0.193 4.129 4.320 0.003 0.000 0.208 77 K C 2.426 178.786 176.600 -0.400 0.000 1.048 77 K CA 1.611 57.667 56.287 -0.386 0.000 0.928 77 K CB -0.006 32.240 32.500 -0.423 0.000 0.713 77 K HN 0.199 nan 8.250 nan 0.000 0.442 78 Q N 0.771 120.329 119.800 -0.404 0.000 2.123 78 Q HA -0.075 4.267 4.340 0.003 0.000 0.199 78 Q C 1.905 177.498 176.000 -0.678 0.000 0.966 78 Q CA 0.895 56.327 55.803 -0.619 0.000 0.845 78 Q CB -0.109 28.316 28.738 -0.521 0.000 0.907 78 Q HN 0.222 nan 8.270 nan 0.000 0.439 79 L N -0.289 120.717 121.223 -0.362 0.000 1.994 79 L HA -0.160 4.181 4.340 0.003 0.000 0.208 79 L C 1.728 178.471 176.870 -0.213 0.000 1.071 79 L CA 1.616 56.339 54.840 -0.195 0.000 0.745 79 L CB -0.501 41.504 42.059 -0.090 0.000 0.892 79 L HN 0.221 nan 8.230 nan 0.000 0.431 80 I N -0.337 120.039 120.570 -0.323 0.000 2.286 80 I HA -0.265 3.907 4.170 0.003 0.000 0.248 80 I C 2.721 178.681 176.117 -0.262 0.000 1.115 80 I CA 1.366 62.518 61.300 -0.247 0.000 1.392 80 I CB -1.264 36.578 38.000 -0.264 0.000 1.065 80 I HN 0.381 nan 8.210 nan 0.000 0.418 81 R N 0.738 121.048 120.500 -0.316 0.000 2.080 81 R HA -0.189 4.153 4.340 0.003 0.000 0.236 81 R C 2.311 178.551 176.300 -0.100 0.000 1.137 81 R CA 1.793 57.728 56.100 -0.274 0.000 0.943 81 R CB -0.343 29.706 30.300 -0.419 0.000 0.846 81 R HN 0.093 nan 8.270 nan 0.000 0.431 82 F N 0.522 120.406 119.950 -0.110 0.000 2.134 82 F HA -0.093 4.436 4.527 0.002 0.000 0.299 82 F C 2.062 177.816 175.800 -0.076 0.000 1.097 82 F CA 0.815 58.766 58.000 -0.082 0.000 1.264 82 F CB -0.873 38.089 39.000 -0.064 0.000 1.001 82 F HN 0.037 nan 8.300 nan 0.000 0.479 83 L N -0.230 121.052 121.223 0.098 0.000 2.083 83 L HA -0.231 4.111 4.340 0.003 0.000 0.209 83 L C 2.343 179.208 176.870 -0.010 0.000 1.083 83 L CA 1.425 56.309 54.840 0.073 0.000 0.752 83 L CB -0.613 41.523 42.059 0.127 0.000 0.899 83 L HN 0.119 nan 8.230 nan 0.000 0.433 84 K N -0.391 119.876 120.400 -0.221 0.000 2.103 84 K HA -0.155 4.167 4.320 0.003 0.000 0.204 84 K C 2.209 178.791 176.600 -0.031 0.000 1.052 84 K CA 0.782 56.901 56.287 -0.281 0.000 0.945 84 K CB -0.108 32.150 32.500 -0.403 0.000 0.722 84 K HN 0.178 nan 8.250 nan 0.000 0.443 85 R N 1.163 121.671 120.500 0.012 0.000 2.073 85 R HA -0.139 4.203 4.340 0.003 0.000 0.234 85 R C 2.369 178.693 176.300 0.039 0.000 1.134 85 R CA 1.168 57.297 56.100 0.048 0.000 0.952 85 R CB -0.258 30.095 30.300 0.087 0.000 0.850 85 R HN 0.104 nan 8.270 nan 0.000 0.433 86 L N 0.940 122.184 121.223 0.036 0.000 2.027 86 L HA -0.131 4.211 4.340 0.003 0.000 0.206 86 L C 1.592 178.469 176.870 0.012 0.000 1.074 86 L CA 2.143 56.987 54.840 0.008 0.000 0.745 86 L CB -0.677 41.395 42.059 0.021 0.000 0.898 86 L HN 0.146 nan 8.230 nan 0.000 0.433 87 D N -0.524 119.917 120.400 0.069 0.000 2.097 87 D HA -0.248 4.393 4.640 0.003 0.000 0.195 87 D C 2.374 178.762 176.300 0.146 0.000 0.989 87 D CA 1.433 55.477 54.000 0.073 0.000 0.827 87 D CB -0.180 40.802 40.800 0.303 0.000 0.966 87 D HN 0.323 nan 8.370 nan 0.000 0.456 88 R N 0.308 120.947 120.500 0.231 0.000 2.120 88 R HA -0.137 4.205 4.340 0.003 0.000 0.234 88 R C 1.633 178.040 176.300 0.179 0.000 1.123 88 R CA 1.241 57.506 56.100 0.274 0.000 0.975 88 R CB -0.243 30.160 30.300 0.172 0.000 0.866 88 R HN 0.188 nan 8.270 nan 0.000 0.446 89 N N 0.851 119.597 118.700 0.076 0.000 2.106 89 N HA -0.150 4.592 4.740 0.003 0.000 0.188 89 N C 1.774 177.272 175.510 -0.020 0.000 1.029 89 N CA 0.918 53.977 53.050 0.014 0.000 0.848 89 N CB -0.240 38.223 38.487 -0.039 0.000 1.007 89 N HN 0.135 nan 8.380 nan 0.000 0.423 90 L N 0.187 121.363 121.223 -0.079 0.000 1.994 90 L HA -0.093 4.249 4.340 0.003 0.000 0.208 90 L C 2.072 178.939 176.870 -0.004 0.000 1.071 90 L CA 1.475 56.210 54.840 -0.175 0.000 0.745 90 L CB -1.169 40.742 42.059 -0.247 0.000 0.892 90 L HN 0.265 nan 8.230 nan 0.000 0.431 91 W N -0.788 120.550 121.300 0.063 0.000 2.342 91 W HA -0.134 4.528 4.660 0.004 0.000 0.297 91 W C 2.394 178.956 176.519 0.071 0.000 1.213 91 W CA 0.842 58.235 57.345 0.080 0.000 1.251 91 W CB -0.697 28.806 29.460 0.072 0.000 1.136 91 W HN 0.273 nan 8.180 nan 0.000 0.526 92 G N -0.204 108.770 108.800 0.290 0.000 2.422 92 G HA2 -0.214 3.748 3.960 0.003 0.000 0.218 92 G HA3 -0.214 3.748 3.960 0.003 0.000 0.218 92 G C 1.326 176.319 174.900 0.155 0.000 1.140 92 G CA 0.697 45.904 45.100 0.179 0.000 0.775 92 G HN 0.083 nan 8.290 nan 0.000 0.545 93 L N 0.894 122.205 121.223 0.148 0.000 2.131 93 L HA 0.334 4.676 4.340 0.003 0.000 0.206 93 L C 3.114 180.172 176.870 0.313 0.000 1.087 93 L CA 1.423 56.375 54.840 0.188 0.000 0.767 93 L CB -0.749 41.338 42.059 0.046 0.000 0.917 93 L HN 0.242 nan 8.230 nan 0.000 0.441 94 A N -0.596 122.430 122.820 0.342 0.000 1.858 94 A HA 0.058 4.380 4.320 0.003 0.000 0.216 94 A C 1.841 179.563 177.584 0.229 0.000 1.190 94 A CA 1.551 53.781 52.037 0.322 0.000 0.617 94 A CB -1.262 17.944 19.000 0.343 0.000 0.827 94 A HN 0.668 nan 8.150 nan 0.000 0.443 95 G N -2.053 106.882 108.800 0.225 0.000 2.225 95 G HA2 -0.046 3.916 3.960 0.003 0.000 0.267 95 G HA3 -0.046 3.916 3.960 0.003 0.000 0.267 95 G C -0.111 174.872 174.900 0.139 0.000 1.024 95 G CA 0.737 45.929 45.100 0.154 0.000 0.784 95 G HN 1.611 nan 8.290 nan 0.000 0.507 96 L N -1.499 119.842 121.223 0.196 0.000 2.464 96 L HA 0.800 5.142 4.340 0.003 0.000 0.266 96 L C -0.113 176.917 176.870 0.267 0.000 0.965 96 L CA -0.846 54.101 54.840 0.179 0.000 0.833 96 L CB 1.779 43.932 42.059 0.157 0.000 1.296 96 L HN -0.034 nan 8.230 nan 0.000 0.405 97 N N 1.113 119.906 118.700 0.155 0.000 2.177 97 N HA 0.366 5.108 4.740 0.003 0.000 0.218 97 N C -1.366 174.201 175.510 0.096 0.000 1.182 97 N CA 0.162 53.245 53.050 0.055 0.000 0.882 97 N CB 0.599 39.024 38.487 -0.103 0.000 1.052 97 N HN 0.650 nan 8.380 nan 0.000 0.519 98 S N -0.109 115.686 115.700 0.157 0.000 2.649 98 S HA 0.572 5.044 4.470 0.003 0.000 0.274 98 S C -1.095 173.583 174.600 0.130 0.000 1.176 98 S CA -0.996 57.282 58.200 0.129 0.000 0.988 98 S CB 0.428 63.666 63.200 0.064 0.000 1.071 98 S HN 0.271 nan 8.310 nan 0.000 0.478 99 c N 0.238 118.917 118.600 0.131 0.000 3.288 99 c HA 0.930 5.501 4.570 0.003 0.000 0.318 99 c C -3.229 170.904 174.090 0.071 0.000 1.356 99 c CA -1.659 54.726 56.329 0.093 0.000 1.359 99 c CB 0.505 43.075 42.510 0.100 0.000 1.688 99 c HN 0.649 nan 8.230 nan 0.000 0.467 100 P HA 0.572 nan 4.420 nan 0.000 0.301 100 P C -1.076 176.236 177.300 0.019 0.000 1.348 100 P CA -0.279 62.840 63.100 0.032 0.000 0.826 100 P CB 1.308 33.023 31.700 0.024 0.000 0.945 101 V N 5.077 125.000 119.914 0.015 0.000 2.334 101 V HA 0.248 4.370 4.120 0.003 0.000 0.281 101 V C 1.018 177.112 176.094 -0.001 0.000 1.016 101 V CA -0.240 62.058 62.300 -0.003 0.000 0.832 101 V CB 1.113 32.931 31.823 -0.009 0.000 0.999 101 V HN 0.646 nan 8.190 nan 0.000 0.439 102 K N 2.120 122.518 120.400 -0.004 0.000 2.438 102 K HA 0.415 4.737 4.320 0.003 0.000 0.206 102 K C 0.208 176.808 176.600 0.001 0.000 1.081 102 K CA -0.533 55.755 56.287 0.002 0.000 1.053 102 K CB 0.871 33.374 32.500 0.006 0.000 0.908 102 K HN 0.459 nan 8.250 nan 0.000 0.556 103 E N 1.003 121.200 120.200 -0.004 0.000 2.410 103 E HA 0.204 4.556 4.350 0.003 0.000 0.255 103 E C 0.580 177.183 176.600 0.006 0.000 1.194 103 E CA 0.562 56.963 56.400 0.002 0.000 0.955 103 E CB 0.951 30.650 29.700 -0.001 0.000 0.988 103 E HN 0.331 nan 8.360 nan 0.000 0.461 104 A N 1.342 124.170 122.820 0.013 0.000 2.242 104 A HA 0.070 4.391 4.320 0.003 0.000 0.205 104 A C 0.688 178.285 177.584 0.022 0.000 1.353 104 A CA -0.212 51.834 52.037 0.015 0.000 1.005 104 A CB -0.092 18.916 19.000 0.014 0.000 1.127 104 A HN 0.566 nan 8.150 nan 0.000 0.498 105 N N 1.123 119.840 118.700 0.028 0.000 2.453 105 N HA 0.091 4.833 4.740 0.003 0.000 0.253 105 N C -0.921 174.614 175.510 0.042 0.000 1.252 105 N CA 0.479 53.552 53.050 0.038 0.000 0.917 105 N CB 0.412 38.926 38.487 0.046 0.000 1.117 105 N HN 0.266 nan 8.380 nan 0.000 0.442 106 Q N 0.822 120.651 119.800 0.048 0.000 2.387 106 Q HA 0.418 4.760 4.340 0.003 0.000 0.273 106 Q C -0.804 175.240 176.000 0.074 0.000 1.089 106 Q CA -0.754 55.081 55.803 0.052 0.000 0.824 106 Q CB 2.102 30.867 28.738 0.046 0.000 1.367 106 Q HN 0.758 nan 8.270 nan 0.000 0.443 107 S N -1.014 114.741 115.700 0.092 0.000 2.661 107 S HA 0.650 5.122 4.470 0.003 0.000 0.285 107 S C -0.013 174.647 174.600 0.100 0.000 1.138 107 S CA -0.773 57.494 58.200 0.112 0.000 0.855 107 S CB 1.217 64.520 63.200 0.171 0.000 1.136 107 S HN 0.626 nan 8.310 nan 0.000 0.484 108 T N -0.498 114.111 114.554 0.093 0.000 2.813 108 T HA 0.262 4.613 4.350 0.003 0.000 0.297 108 T C 1.185 175.926 174.700 0.067 0.000 1.036 108 T CA -0.869 61.276 62.100 0.074 0.000 1.044 108 T CB 0.150 69.055 68.868 0.062 0.000 0.993 108 T HN 0.599 nan 8.240 nan 0.000 0.535 109 L N 0.163 121.380 121.223 -0.010 0.000 2.083 109 L HA -0.094 4.248 4.340 0.003 0.000 0.209 109 L C 2.533 179.423 176.870 0.033 0.000 1.083 109 L CA 2.169 56.936 54.840 -0.121 0.000 0.752 109 L CB -1.019 40.759 42.059 -0.468 0.000 0.899 109 L HN 1.024 nan 8.230 nan 0.000 0.433 110 E N 0.213 120.425 120.200 0.021 0.000 2.070 110 E HA -0.288 4.064 4.350 0.003 0.000 0.197 110 E C 1.812 178.448 176.600 0.059 0.000 1.004 110 E CA 2.153 58.573 56.400 0.035 0.000 0.805 110 E CB -0.053 29.664 29.700 0.028 0.000 0.744 110 E HN 0.656 nan 8.360 nan 0.000 0.451 111 N N -0.720 118.030 118.700 0.083 0.000 2.142 111 N HA -0.145 4.597 4.740 0.003 0.000 0.186 111 N C 1.765 177.340 175.510 0.107 0.000 1.023 111 N CA 0.906 54.005 53.050 0.081 0.000 0.852 111 N CB -0.249 38.292 38.487 0.089 0.000 0.998 111 N HN 0.126 nan 8.380 nan 0.000 0.424 112 F N 1.605 121.587 119.950 0.055 0.000 2.091 112 F HA -0.182 4.346 4.527 0.002 0.000 0.299 112 F C 1.850 177.712 175.800 0.104 0.000 1.103 112 F CA 1.191 59.267 58.000 0.127 0.000 1.228 112 F CB -0.161 38.881 39.000 0.071 0.000 0.984 112 F HN -0.041 nan 8.300 nan 0.000 0.477 113 L N 0.322 121.593 121.223 0.081 0.000 2.156 113 L HA -0.121 4.220 4.340 0.003 0.000 0.208 113 L C 2.265 179.076 176.870 -0.098 0.000 1.095 113 L CA 1.589 56.425 54.840 -0.007 0.000 0.770 113 L CB -1.189 40.907 42.059 0.061 0.000 0.914 113 L HN 0.143 nan 8.230 nan 0.000 0.439 114 E N -0.651 119.503 120.200 -0.077 0.000 2.107 114 E HA -0.187 4.165 4.350 0.003 0.000 0.191 114 E C 2.336 178.837 176.600 -0.164 0.000 0.982 114 E CA 0.741 57.083 56.400 -0.096 0.000 0.809 114 E CB 0.025 29.691 29.700 -0.056 0.000 0.756 114 E HN 0.130 nan 8.360 nan 0.000 0.459 115 R N 0.053 120.421 120.500 -0.220 0.000 2.070 115 R HA -0.066 4.276 4.340 0.003 0.000 0.233 115 R C 2.225 178.224 176.300 -0.503 0.000 1.137 115 R CA 1.310 57.193 56.100 -0.361 0.000 0.945 115 R CB -1.037 29.023 30.300 -0.400 0.000 0.845 115 R HN 0.307 nan 8.270 nan 0.000 0.430 116 L N 1.229 122.123 121.223 -0.549 0.000 2.042 116 L HA -0.153 4.188 4.340 0.003 0.000 0.210 116 L C 2.158 178.873 176.870 -0.257 0.000 1.076 116 L CA 1.963 56.540 54.840 -0.438 0.000 0.749 116 L CB -0.557 41.298 42.059 -0.339 0.000 0.893 116 L HN 0.231 nan 8.230 nan 0.000 0.432 117 K N -1.401 118.874 120.400 -0.208 0.000 2.063 117 K HA -0.182 4.140 4.320 0.003 0.000 0.208 117 K C 1.899 178.414 176.600 -0.142 0.000 1.048 117 K CA 1.973 58.171 56.287 -0.149 0.000 0.928 117 K CB -0.182 32.242 32.500 -0.126 0.000 0.713 117 K HN 0.423 nan 8.250 nan 0.000 0.442 118 T N 1.616 116.068 114.554 -0.171 0.000 2.708 118 T HA -0.152 4.199 4.350 0.003 0.000 0.266 118 T C 1.821 176.439 174.700 -0.136 0.000 1.037 118 T CA 1.578 63.588 62.100 -0.148 0.000 1.146 118 T CB -0.230 68.541 68.868 -0.161 0.000 0.865 118 T HN 0.450 nan 8.240 nan 0.000 0.435 119 I N -0.514 119.946 120.570 -0.183 0.000 2.546 119 I HA -0.023 4.149 4.170 0.003 0.000 0.255 119 I C 1.994 178.099 176.117 -0.019 0.000 1.163 119 I CA 1.371 62.601 61.300 -0.117 0.000 1.457 119 I CB -0.484 37.414 38.000 -0.170 0.000 1.092 119 I HN 0.025 nan 8.210 nan 0.000 0.434 120 M N 1.105 120.685 119.600 -0.033 0.000 2.132 120 M HA -0.061 4.421 4.480 0.003 0.000 0.263 120 M C 2.494 178.821 176.300 0.046 0.000 1.065 120 M CA 1.717 57.024 55.300 0.012 0.000 1.122 120 M CB -1.251 31.320 32.600 -0.048 0.000 1.365 120 M HN 0.312 nan 8.290 nan 0.000 0.411 121 R N -0.291 120.205 120.500 -0.006 0.000 2.148 121 R HA -0.135 4.207 4.340 0.003 0.000 0.223 121 R C 2.098 178.430 176.300 0.055 0.000 1.088 121 R CA 1.023 57.123 56.100 0.001 0.000 0.985 121 R CB -0.232 30.021 30.300 -0.078 0.000 0.880 121 R HN 0.310 nan 8.270 nan 0.000 0.451 122 E N 1.465 121.683 120.200 0.030 0.000 2.046 122 E HA -0.155 4.197 4.350 0.003 0.000 0.190 122 E C 1.399 178.053 176.600 0.089 0.000 0.982 122 E CA 1.448 57.868 56.400 0.034 0.000 0.800 122 E CB 0.121 29.817 29.700 -0.007 0.000 0.756 122 E HN -0.073 nan 8.360 nan 0.000 0.449 123 K N -0.235 120.237 120.400 0.120 0.000 2.020 123 K HA -0.184 4.138 4.320 0.003 0.000 0.212 123 K C 2.110 178.859 176.600 0.248 0.000 1.050 123 K CA 1.719 58.129 56.287 0.206 0.000 0.929 123 K CB -1.093 31.562 32.500 0.259 0.000 0.714 123 K HN 0.234 nan 8.250 nan 0.000 0.443 124 Y N 1.414 121.760 120.300 0.077 0.000 2.114 124 Y HA -0.314 4.238 4.550 0.004 0.000 0.282 124 Y C 2.269 178.200 175.900 0.053 0.000 1.165 124 Y CA 1.983 60.112 58.100 0.049 0.000 1.148 124 Y CB -0.588 37.877 38.460 0.009 0.000 0.972 124 Y HN 0.033 nan 8.280 nan 0.000 0.504 125 S N -0.013 115.868 115.700 0.301 0.000 2.359 125 S HA -0.186 4.286 4.470 0.003 0.000 0.224 125 S C 1.743 176.414 174.600 0.118 0.000 1.035 125 S CA 1.560 59.873 58.200 0.187 0.000 1.018 125 S CB -0.240 63.024 63.200 0.106 0.000 0.876 125 S HN 0.329 nan 8.310 nan 0.000 0.448 126 K N 0.727 121.192 120.400 0.108 0.000 2.442 126 K HA 0.141 4.463 4.320 0.003 0.000 0.198 126 K C 1.733 178.477 176.600 0.239 0.000 1.042 126 K CA 0.339 56.674 56.287 0.079 0.000 0.958 126 K CB -1.032 31.411 32.500 -0.095 0.000 0.766 126 K HN 0.406 nan 8.250 nan 0.000 0.474 127 c N 0.681 119.402 118.600 0.203 0.000 2.558 127 c HA 0.132 4.704 4.570 0.003 0.000 0.288 127 c C 1.131 175.194 174.090 -0.045 0.000 1.338 127 c CA 0.005 56.371 56.329 0.062 0.000 1.760 127 c CB -0.176 42.246 42.510 -0.147 0.000 2.159 127 c HN 0.429 nan 8.230 nan 0.000 0.518 128 S N 0.680 116.355 115.700 -0.040 0.000 2.568 128 S HA 0.658 5.130 4.470 0.003 0.000 0.302 128 S C -0.239 174.377 174.600 0.026 0.000 1.082 128 S CA -0.376 57.807 58.200 -0.028 0.000 1.009 128 S CB 1.488 64.682 63.200 -0.011 0.000 1.069 128 S HN 0.485 nan 8.310 nan 0.000 0.500 129 S N 0.000 115.711 115.700 0.019 0.000 2.498 129 S HA 0.000 4.472 4.470 0.003 0.000 0.327 129 S CA 0.000 58.214 58.200 0.023 0.000 1.107 129 S CB 0.000 63.208 63.200 0.013 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517