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 3bpn_1_A DATA FIRST_RESID 3 DATA SEQUENCE cDITLQEIIK TLNSLTEQKT LcTELTVTDI FAASKNTTEK ETFcRAATVL DATA SEQUENCE RQFYSHHEKD TRcLGATAQQ FHRHKQLIRF LKRLDRNLWG LAGLNScPVK DATA SEQUENCE EANQSTLENF LERLKTIMRE KYSKcS 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.091 174.090 0.002 0.000 1.270 3 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 3 c CB 0.000 42.500 42.510 -0.016 0.000 2.134 4 D N 2.555 122.959 120.400 0.007 0.000 2.567 4 D HA 0.540 5.178 4.640 -0.002 0.000 0.275 4 D C 1.168 177.488 176.300 0.034 0.000 1.195 4 D CA -1.277 52.733 54.000 0.015 0.000 1.087 4 D CB 0.449 41.250 40.800 0.002 0.000 1.165 4 D HN 0.464 nan 8.370 nan 0.000 0.609 5 I N -0.584 120.002 120.570 0.027 0.000 2.335 5 I HA -0.246 3.922 4.170 -0.002 0.000 0.251 5 I C 1.951 178.073 176.117 0.007 0.000 1.129 5 I CA 1.298 62.615 61.300 0.028 0.000 1.402 5 I CB -0.833 37.177 38.000 0.017 0.000 1.069 5 I HN 0.337 nan 8.210 nan 0.000 0.424 6 T N 1.594 116.143 114.554 -0.008 0.000 2.685 6 T HA -0.228 4.121 4.350 -0.002 0.000 0.268 6 T C 1.896 176.567 174.700 -0.049 0.000 1.034 6 T CA 1.492 63.573 62.100 -0.032 0.000 1.149 6 T CB -0.414 68.424 68.868 -0.050 0.000 0.860 6 T HN 0.148 nan 8.240 nan 0.000 0.449 7 L N 1.184 122.388 121.223 -0.032 0.000 1.978 7 L HA -0.188 4.151 4.340 -0.002 0.000 0.218 7 L C 2.625 179.462 176.870 -0.054 0.000 1.075 7 L CA 1.838 56.671 54.840 -0.012 0.000 0.767 7 L CB -0.908 41.220 42.059 0.116 0.000 0.890 7 L HN 0.334 nan 8.230 nan 0.000 0.434 8 Q N -1.143 118.623 119.800 -0.056 0.000 2.124 8 Q HA -0.211 4.127 4.340 -0.002 0.000 0.202 8 Q C 2.036 177.958 176.000 -0.130 0.000 0.977 8 Q CA 1.662 57.365 55.803 -0.167 0.000 0.850 8 Q CB -0.091 28.581 28.738 -0.111 0.000 0.901 8 Q HN 0.653 nan 8.270 nan 0.000 0.429 9 E N 0.478 120.632 120.200 -0.076 0.000 2.072 9 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 9 E C 2.041 178.598 176.600 -0.072 0.000 0.985 9 E CA 0.754 57.117 56.400 -0.061 0.000 0.801 9 E CB -0.091 29.592 29.700 -0.028 0.000 0.750 9 E HN 0.344 nan 8.360 nan 0.000 0.452 10 I N 1.358 121.886 120.570 -0.069 0.000 2.099 10 I HA -0.313 3.855 4.170 -0.002 0.000 0.239 10 I C 2.502 178.564 176.117 -0.092 0.000 1.066 10 I CA 1.259 62.522 61.300 -0.063 0.000 1.324 10 I CB -0.276 37.689 38.000 -0.059 0.000 1.037 10 I HN 0.081 nan 8.210 nan 0.000 0.401 11 I N 0.580 121.078 120.570 -0.121 0.000 2.194 11 I HA -0.380 3.788 4.170 -0.002 0.000 0.246 11 I C 2.644 178.664 176.117 -0.162 0.000 1.093 11 I CA 1.601 62.811 61.300 -0.150 0.000 1.355 11 I CB -0.507 37.362 38.000 -0.218 0.000 1.046 11 I HN 0.268 nan 8.210 nan 0.000 0.413 12 K N 0.659 120.958 120.400 -0.167 0.000 2.032 12 K HA -0.200 4.118 4.320 -0.002 0.000 0.209 12 K C 2.078 178.547 176.600 -0.218 0.000 1.048 12 K CA 2.192 58.376 56.287 -0.172 0.000 0.927 12 K CB -0.138 32.277 32.500 -0.142 0.000 0.712 12 K HN 0.224 nan 8.250 nan 0.000 0.441 13 T N 1.842 116.267 114.554 -0.215 0.000 2.737 13 T HA -0.098 4.251 4.350 -0.002 0.000 0.265 13 T C 1.852 176.375 174.700 -0.294 0.000 1.038 13 T CA 1.417 63.321 62.100 -0.327 0.000 1.144 13 T CB -0.185 68.572 68.868 -0.185 0.000 0.866 13 T HN 0.143 nan 8.240 nan 0.000 0.434 14 L N 1.356 122.478 121.223 -0.169 0.000 1.990 14 L HA -0.173 4.165 4.340 -0.002 0.000 0.213 14 L C 2.623 179.406 176.870 -0.146 0.000 1.072 14 L CA 1.197 55.961 54.840 -0.126 0.000 0.755 14 L CB -0.692 41.310 42.059 -0.095 0.000 0.889 14 L HN 0.211 nan 8.230 nan 0.000 0.432 15 N N -0.812 117.795 118.700 -0.155 0.000 2.258 15 N HA -0.196 4.543 4.740 -0.002 0.000 0.187 15 N C 2.053 177.469 175.510 -0.156 0.000 1.012 15 N CA 1.647 54.614 53.050 -0.139 0.000 0.870 15 N CB -0.134 38.272 38.487 -0.135 0.000 0.977 15 N HN 0.251 nan 8.380 nan 0.000 0.434 16 S N 0.065 115.620 115.700 -0.241 0.000 2.406 16 S HA 0.168 4.636 4.470 -0.002 0.000 0.224 16 S C 1.987 176.460 174.600 -0.211 0.000 1.030 16 S CA 0.055 58.081 58.200 -0.290 0.000 0.958 16 S CB 0.082 62.927 63.200 -0.593 0.000 0.811 16 S HN 0.175 nan 8.310 nan 0.000 0.489 17 L N 1.321 122.421 121.223 -0.205 0.000 2.109 17 L HA -0.032 4.306 4.340 -0.002 0.000 0.207 17 L C 2.748 179.595 176.870 -0.038 0.000 1.086 17 L CA 1.648 56.443 54.840 -0.076 0.000 0.760 17 L CB -0.741 41.286 42.059 -0.053 0.000 0.910 17 L HN 0.484 nan 8.230 nan 0.000 0.437 18 T N -3.265 111.255 114.554 -0.058 0.000 3.085 18 T HA -0.102 4.247 4.350 -0.002 0.000 0.263 18 T C 1.403 176.086 174.700 -0.028 0.000 1.127 18 T CA 0.782 62.859 62.100 -0.038 0.000 1.103 18 T CB -0.185 68.653 68.868 -0.050 0.000 0.921 18 T HN 0.583 nan 8.240 nan 0.000 0.510 19 E N 0.812 120.992 120.200 -0.033 0.000 2.400 19 E HA 0.039 4.387 4.350 -0.002 0.000 0.195 19 E C 0.747 177.347 176.600 0.002 0.000 1.012 19 E CA 0.018 56.405 56.400 -0.020 0.000 0.875 19 E CB -0.026 29.655 29.700 -0.031 0.000 0.859 19 E HN 0.482 nan 8.360 nan 0.000 0.498 20 Q N 1.731 121.540 119.800 0.014 0.000 2.508 20 Q HA 0.234 4.572 4.340 -0.002 0.000 0.247 20 Q C -1.443 174.584 176.000 0.045 0.000 1.047 20 Q CA -0.579 55.247 55.803 0.038 0.000 0.783 20 Q CB 1.473 30.250 28.738 0.064 0.000 1.172 20 Q HN -0.028 nan 8.270 nan 0.000 0.515 21 K N 1.483 121.906 120.400 0.038 0.000 2.363 21 K HA 0.107 4.426 4.320 -0.002 0.000 0.289 21 K C 0.377 177.011 176.600 0.055 0.000 1.063 21 K CA 0.028 56.339 56.287 0.041 0.000 0.967 21 K CB 0.769 33.288 32.500 0.032 0.000 0.987 21 K HN 0.265 nan 8.250 nan 0.000 0.473 22 T N 1.690 116.285 114.554 0.068 0.000 2.865 22 T HA 0.326 4.674 4.350 -0.002 0.000 0.302 22 T C 0.935 175.683 174.700 0.079 0.000 1.078 22 T CA -0.556 61.597 62.100 0.088 0.000 0.942 22 T CB 0.358 69.300 68.868 0.123 0.000 1.387 22 T HN 0.533 nan 8.240 nan 0.000 0.557 23 L N -0.272 121.003 121.223 0.087 0.000 2.575 23 L HA 0.290 4.628 4.340 -0.002 0.000 0.228 23 L C 2.654 179.568 176.870 0.073 0.000 1.075 23 L CA 0.023 54.901 54.840 0.064 0.000 0.867 23 L CB -0.192 41.894 42.059 0.044 0.000 1.097 23 L HN 0.611 nan 8.230 nan 0.000 0.485 24 c N 0.090 118.764 118.600 0.123 0.000 2.472 24 c HA -0.080 4.488 4.570 -0.002 0.000 0.278 24 c C 2.848 177.080 174.090 0.237 0.000 1.447 24 c CA 1.360 57.791 56.329 0.169 0.000 1.773 24 c CB -0.744 41.954 42.510 0.314 0.000 1.793 24 c HN 0.515 nan 8.230 nan 0.000 0.544 25 T N 0.061 114.705 114.554 0.149 0.000 3.072 25 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 25 T C 1.632 176.383 174.700 0.085 0.000 1.127 25 T CA 1.251 63.405 62.100 0.089 0.000 1.107 25 T CB -0.363 68.537 68.868 0.052 0.000 0.910 25 T HN 0.615 nan 8.240 nan 0.000 0.513 26 E N 0.991 121.242 120.200 0.085 0.000 2.150 26 E HA 0.052 4.401 4.350 -0.002 0.000 0.193 26 E C 1.004 177.655 176.600 0.084 0.000 0.985 26 E CA 0.230 56.671 56.400 0.068 0.000 0.814 26 E CB -0.295 29.433 29.700 0.046 0.000 0.752 26 E HN 0.542 nan 8.360 nan 0.000 0.466 27 L N 1.574 122.868 121.223 0.119 0.000 2.479 27 L HA 0.026 4.364 4.340 -0.002 0.000 0.270 27 L C 1.141 178.123 176.870 0.186 0.000 1.236 27 L CA 0.122 55.049 54.840 0.145 0.000 0.823 27 L CB 0.083 42.225 42.059 0.138 0.000 1.098 27 L HN 0.061 nan 8.230 nan 0.000 0.500 28 T N -1.167 113.488 114.554 0.168 0.000 2.937 28 T HA 0.817 5.165 4.350 -0.002 0.000 0.283 28 T C -0.366 174.419 174.700 0.142 0.000 1.012 28 T CA -0.642 61.538 62.100 0.133 0.000 0.997 28 T CB 1.974 70.897 68.868 0.092 0.000 1.136 28 T HN 0.531 nan 8.240 nan 0.000 0.551 29 V N -3.140 116.816 119.914 0.070 0.000 3.279 29 V HA 0.580 4.698 4.120 -0.002 0.000 0.296 29 V C -0.234 175.854 176.094 -0.011 0.000 1.470 29 V CA -1.379 60.918 62.300 -0.005 0.000 1.065 29 V CB 1.034 32.750 31.823 -0.179 0.000 1.124 29 V HN 1.022 nan 8.190 nan 0.000 0.461 30 T N 1.602 116.129 114.554 -0.045 0.000 2.853 30 T HA 0.123 4.471 4.350 -0.002 0.000 0.298 30 T C 0.076 174.814 174.700 0.063 0.000 0.978 30 T CA 0.610 62.710 62.100 -0.000 0.000 1.152 30 T CB 0.013 68.870 68.868 -0.018 0.000 0.914 30 T HN 0.865 nan 8.240 nan 0.000 0.539 31 D N 3.315 123.773 120.400 0.097 0.000 2.801 31 D HA 0.062 4.701 4.640 -0.002 0.000 0.232 31 D C 1.677 178.013 176.300 0.061 0.000 1.128 31 D CA -0.548 53.545 54.000 0.155 0.000 1.003 31 D CB -0.431 40.451 40.800 0.136 0.000 1.110 31 D HN 0.667 nan 8.370 nan 0.000 0.477 32 I N -2.275 118.265 120.570 -0.049 0.000 2.423 32 I HA -0.230 3.938 4.170 -0.002 0.000 0.254 32 I C 1.261 177.249 176.117 -0.216 0.000 1.151 32 I CA 1.087 62.270 61.300 -0.196 0.000 1.421 32 I CB -0.393 37.409 38.000 -0.331 0.000 1.079 32 I HN -0.064 nan 8.210 nan 0.000 0.431 33 F N 1.991 121.977 119.950 0.060 0.000 2.074 33 F HA 0.182 4.707 4.527 -0.003 0.000 0.290 33 F C 2.895 178.695 175.800 0.001 0.000 1.118 33 F CA 1.225 59.221 58.000 -0.007 0.000 1.199 33 F CB -1.351 37.609 39.000 -0.066 0.000 1.012 33 F HN 0.032 nan 8.300 nan 0.000 0.472 34 A N 0.168 123.122 122.820 0.224 0.000 1.917 34 A HA -0.005 4.313 4.320 -0.002 0.000 0.219 34 A C 1.766 179.398 177.584 0.080 0.000 1.182 34 A CA 1.538 53.649 52.037 0.124 0.000 0.633 34 A CB -1.406 17.659 19.000 0.107 0.000 0.819 34 A HN 0.261 nan 8.150 nan 0.000 0.448 35 A N 0.146 123.006 122.820 0.067 0.000 3.126 35 A HA 0.533 4.851 4.320 -0.002 0.000 0.268 35 A C 0.496 178.094 177.584 0.023 0.000 1.605 35 A CA 0.163 52.222 52.037 0.037 0.000 1.305 35 A CB -0.680 18.335 19.000 0.026 0.000 1.160 35 A HN 0.286 nan 8.150 nan 0.000 0.609 36 S N 0.557 116.279 115.700 0.036 0.000 2.584 36 S HA 0.502 4.970 4.470 -0.002 0.000 0.273 36 S C 0.267 174.873 174.600 0.010 0.000 1.311 36 S CA -0.268 57.947 58.200 0.025 0.000 1.034 36 S CB 0.763 63.992 63.200 0.049 0.000 0.939 36 S HN 0.736 nan 8.310 nan 0.000 0.513 37 K N 1.147 121.545 120.400 -0.003 0.000 2.082 37 K HA 0.382 4.700 4.320 -0.002 0.000 0.242 37 K C 0.224 176.818 176.600 -0.010 0.000 1.070 37 K CA -0.810 55.474 56.287 -0.006 0.000 0.892 37 K CB 0.425 32.919 32.500 -0.010 0.000 1.417 37 K HN 0.502 nan 8.250 nan 0.000 0.541 38 N N 0.960 119.653 118.700 -0.011 0.000 2.617 38 N HA -0.055 4.683 4.740 -0.002 0.000 0.198 38 N C -0.653 174.845 175.510 -0.020 0.000 1.317 38 N CA 0.320 53.362 53.050 -0.013 0.000 0.892 38 N CB -0.489 37.992 38.487 -0.010 0.000 1.041 38 N HN 0.524 nan 8.380 nan 0.000 0.450 39 T N -2.536 112.002 114.554 -0.026 0.000 2.900 39 T HA 0.202 4.550 4.350 -0.002 0.000 0.307 39 T C 0.649 175.319 174.700 -0.050 0.000 1.065 39 T CA -0.522 61.555 62.100 -0.038 0.000 1.105 39 T CB 0.792 69.631 68.868 -0.048 0.000 0.979 39 T HN 0.222 nan 8.240 nan 0.000 0.544 40 T N -0.213 114.306 114.554 -0.057 0.000 2.927 40 T HA 0.398 4.747 4.350 -0.002 0.000 0.281 40 T C 1.116 175.743 174.700 -0.122 0.000 0.998 40 T CA -0.985 61.075 62.100 -0.067 0.000 1.019 40 T CB 1.328 70.170 68.868 -0.043 0.000 1.061 40 T HN 0.696 nan 8.240 nan 0.000 0.518 41 E N 0.425 120.537 120.200 -0.146 0.000 2.068 41 E HA -0.236 4.112 4.350 -0.002 0.000 0.207 41 E C 2.108 178.504 176.600 -0.340 0.000 1.032 41 E CA 1.470 57.678 56.400 -0.320 0.000 0.839 41 E CB -0.059 29.555 29.700 -0.143 0.000 0.758 41 E HN 0.511 nan 8.360 nan 0.000 0.457 42 K N 0.808 121.172 120.400 -0.059 0.000 2.034 42 K HA -0.221 4.098 4.320 -0.002 0.000 0.214 42 K C 1.988 178.578 176.600 -0.016 0.000 1.051 42 K CA 1.509 57.824 56.287 0.046 0.000 0.931 42 K CB -0.552 31.962 32.500 0.024 0.000 0.715 42 K HN 0.319 nan 8.250 nan 0.000 0.446 43 E N 0.191 120.353 120.200 -0.063 0.000 2.070 43 E HA -0.169 4.180 4.350 -0.002 0.000 0.197 43 E C 2.095 178.657 176.600 -0.063 0.000 1.004 43 E CA 1.891 58.258 56.400 -0.056 0.000 0.805 43 E CB -0.343 29.323 29.700 -0.056 0.000 0.744 43 E HN 0.363 nan 8.360 nan 0.000 0.451 44 T N 1.388 115.850 114.554 -0.154 0.000 2.580 44 T HA -0.198 4.151 4.350 -0.002 0.000 0.265 44 T C 1.671 176.343 174.700 -0.047 0.000 1.063 44 T CA 1.671 63.667 62.100 -0.174 0.000 1.170 44 T CB -0.664 68.026 68.868 -0.298 0.000 0.863 44 T HN 0.063 nan 8.240 nan 0.000 0.418 45 F N 0.983 120.988 119.950 0.092 0.000 2.115 45 F HA -0.153 4.372 4.527 -0.003 0.000 0.300 45 F C 2.988 178.862 175.800 0.124 0.000 1.092 45 F CA 0.154 58.222 58.000 0.113 0.000 1.245 45 F CB -1.666 37.377 39.000 0.071 0.000 0.995 45 F HN 0.299 nan 8.300 nan 0.000 0.481 46 c N 1.405 120.146 118.600 0.235 0.000 2.413 46 c HA -0.176 4.392 4.570 -0.002 0.000 0.278 46 c C 3.137 177.363 174.090 0.225 0.000 1.224 46 c CA 1.052 57.476 56.329 0.159 0.000 1.732 46 c CB -0.909 41.597 42.510 -0.007 0.000 2.050 46 c HN 0.364 nan 8.230 nan 0.000 0.463 47 R N 1.173 121.753 120.500 0.132 0.000 2.112 47 R HA -0.157 4.181 4.340 -0.002 0.000 0.242 47 R C 2.420 178.822 176.300 0.169 0.000 1.137 47 R CA 1.865 58.029 56.100 0.107 0.000 0.944 47 R CB -1.637 28.667 30.300 0.006 0.000 0.857 47 R HN 0.672 nan 8.270 nan 0.000 0.435 48 A N 1.527 124.486 122.820 0.232 0.000 1.892 48 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 48 A C 2.514 180.321 177.584 0.373 0.000 1.188 48 A CA 2.406 54.706 52.037 0.439 0.000 0.631 48 A CB -0.801 18.500 19.000 0.502 0.000 0.822 48 A HN 0.428 nan 8.150 nan 0.000 0.447 49 A N -1.232 121.805 122.820 0.362 0.000 1.865 49 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 49 A C 2.339 180.075 177.584 0.254 0.000 1.191 49 A CA 2.531 54.788 52.037 0.366 0.000 0.623 49 A CB -1.474 17.867 19.000 0.569 0.000 0.826 49 A HN 0.465 nan 8.150 nan 0.000 0.444 50 T N -0.370 114.341 114.554 0.262 0.000 2.684 50 T HA -0.145 4.203 4.350 -0.002 0.000 0.267 50 T C 1.894 176.614 174.700 0.033 0.000 1.036 50 T CA 1.674 63.854 62.100 0.134 0.000 1.148 50 T CB -0.537 68.428 68.868 0.162 0.000 0.863 50 T HN 0.154 nan 8.240 nan 0.000 0.436 51 V N 1.541 121.478 119.914 0.037 0.000 2.233 51 V HA -0.145 3.973 4.120 -0.002 0.000 0.247 51 V C 2.540 178.579 176.094 -0.091 0.000 1.050 51 V CA 1.645 63.898 62.300 -0.079 0.000 1.010 51 V CB -0.727 30.974 31.823 -0.203 0.000 0.637 51 V HN 0.441 nan 8.190 nan 0.000 0.444 52 L N -0.513 120.702 121.223 -0.013 0.000 2.079 52 L HA -0.247 4.091 4.340 -0.002 0.000 0.210 52 L C 2.687 179.620 176.870 0.106 0.000 1.081 52 L CA 1.883 56.777 54.840 0.090 0.000 0.752 52 L CB -0.659 41.541 42.059 0.235 0.000 0.896 52 L HN 0.296 nan 8.230 nan 0.000 0.433 53 R N -0.146 120.338 120.500 -0.026 0.000 2.082 53 R HA -0.207 4.132 4.340 -0.002 0.000 0.234 53 R C 2.491 178.443 176.300 -0.580 0.000 1.136 53 R CA 1.639 57.524 56.100 -0.358 0.000 0.935 53 R CB -0.132 30.011 30.300 -0.262 0.000 0.842 53 R HN 0.329 nan 8.270 nan 0.000 0.430 54 Q N -0.231 119.384 119.800 -0.310 0.000 2.156 54 Q HA -0.263 4.076 4.340 -0.002 0.000 0.211 54 Q C 1.956 177.775 176.000 -0.302 0.000 0.995 54 Q CA 1.950 57.561 55.803 -0.320 0.000 0.877 54 Q CB -0.584 28.093 28.738 -0.102 0.000 0.920 54 Q HN 0.383 nan 8.270 nan 0.000 0.416 55 F N 1.366 121.187 119.950 -0.216 0.000 2.010 55 F HA -0.317 4.210 4.527 -0.000 0.000 0.296 55 F C 2.534 178.334 175.800 0.000 0.000 1.146 55 F CA 2.180 60.178 58.000 -0.002 0.000 1.181 55 F CB -0.739 38.314 39.000 0.089 0.000 0.965 55 F HN 0.194 nan 8.300 nan 0.000 0.480 56 Y N -0.888 119.549 120.300 0.228 0.000 2.373 56 Y HA 0.052 4.599 4.550 -0.006 0.000 0.293 56 Y C 2.173 178.017 175.900 -0.093 0.000 1.129 56 Y CA 0.839 58.989 58.100 0.083 0.000 1.226 56 Y CB -1.634 36.907 38.460 0.135 0.000 1.000 56 Y HN -0.001 nan 8.280 nan 0.000 0.549 57 S N 0.128 115.386 115.700 -0.737 0.000 2.400 57 S HA -0.186 4.282 4.470 -0.002 0.000 0.232 57 S C 1.443 175.736 174.600 -0.511 0.000 1.025 57 S CA 1.638 59.456 58.200 -0.637 0.000 0.993 57 S CB -0.398 62.322 63.200 -0.799 0.000 0.808 57 S HN 0.658 nan 8.310 nan 0.000 0.478 58 H N -0.352 118.492 119.070 -0.377 0.000 2.406 58 H HA 0.191 4.744 4.556 -0.005 0.000 0.304 58 H C 1.482 176.548 175.328 -0.436 0.000 1.042 58 H CA 0.938 56.705 56.048 -0.467 0.000 1.360 58 H CB -0.395 28.945 29.762 -0.703 0.000 1.448 58 H HN 0.427 nan 8.280 nan 0.000 0.553 59 H N 0.712 119.708 119.070 -0.123 0.000 2.539 59 H HA 0.044 4.600 4.556 -0.001 0.000 0.267 59 H C 1.784 177.143 175.328 0.051 0.000 0.982 59 H CA 0.099 56.071 56.048 -0.128 0.000 1.146 59 H CB 0.701 30.221 29.762 -0.402 0.000 1.382 59 H HN 0.535 nan 8.280 nan 0.000 0.577 60 E N 1.791 122.076 120.200 0.142 0.000 2.153 60 E HA -0.110 4.238 4.350 -0.002 0.000 0.194 60 E C 0.231 176.894 176.600 0.105 0.000 0.988 60 E CA 0.793 57.285 56.400 0.153 0.000 0.811 60 E CB 0.233 30.002 29.700 0.115 0.000 0.746 60 E HN 0.207 nan 8.360 nan 0.000 0.466 61 K N 1.241 121.675 120.400 0.057 0.000 2.598 61 K HA 0.146 4.465 4.320 -0.002 0.000 0.226 61 K C -1.381 175.232 176.600 0.023 0.000 1.156 61 K CA -0.136 56.169 56.287 0.029 0.000 1.122 61 K CB 0.721 33.229 32.500 0.014 0.000 1.739 61 K HN -0.042 nan 8.250 nan 0.000 0.472 62 D N -0.280 120.133 120.400 0.022 0.000 2.358 62 D HA 0.107 4.746 4.640 -0.002 0.000 0.253 62 D C 0.556 176.816 176.300 -0.068 0.000 1.288 62 D CA -0.271 53.736 54.000 0.011 0.000 0.950 62 D CB 1.233 42.100 40.800 0.112 0.000 1.197 62 D HN 0.014 nan 8.370 nan 0.000 0.550 63 T N 2.163 116.694 114.554 -0.039 0.000 2.849 63 T HA -0.173 4.175 4.350 -0.002 0.000 0.270 63 T C 1.810 176.474 174.700 -0.060 0.000 1.066 63 T CA 1.093 63.170 62.100 -0.038 0.000 1.130 63 T CB -0.034 68.835 68.868 0.001 0.000 0.864 63 T HN 0.429 nan 8.240 nan 0.000 0.481 64 R N 0.468 120.934 120.500 -0.057 0.000 2.105 64 R HA -0.063 4.276 4.340 -0.002 0.000 0.239 64 R C 2.402 178.645 176.300 -0.096 0.000 1.135 64 R CA 1.466 57.531 56.100 -0.058 0.000 0.967 64 R CB -0.874 29.399 30.300 -0.045 0.000 0.861 64 R HN 0.408 nan 8.270 nan 0.000 0.442 65 c N 0.203 118.696 118.600 -0.178 0.000 2.563 65 c HA 0.199 4.768 4.570 -0.002 0.000 0.268 65 c C 2.220 176.104 174.090 -0.343 0.000 1.365 65 c CA -0.056 56.112 56.329 -0.268 0.000 1.754 65 c CB -0.563 41.721 42.510 -0.377 0.000 1.932 65 c HN 0.399 nan 8.230 nan 0.000 0.536 66 L N 0.276 121.331 121.223 -0.281 0.000 2.463 66 L HA 0.213 4.551 4.340 -0.002 0.000 0.219 66 L C 2.214 179.120 176.870 0.060 0.000 1.088 66 L CA 0.523 55.234 54.840 -0.216 0.000 0.849 66 L CB -0.580 41.362 42.059 -0.195 0.000 1.012 66 L HN 0.454 nan 8.230 nan 0.000 0.468 67 G N -0.385 108.440 108.800 0.041 0.000 2.519 67 G HA2 0.205 4.163 3.960 -0.002 0.000 0.161 67 G HA3 0.205 4.163 3.960 -0.002 0.000 0.161 67 G C 0.952 175.907 174.900 0.091 0.000 1.671 67 G CA 0.640 45.787 45.100 0.080 0.000 1.028 67 G HN 0.430 nan 8.290 nan 0.000 0.486 68 A N -2.196 120.658 122.820 0.056 0.000 5.324 68 A HA -0.177 4.141 4.320 -0.002 0.000 0.337 68 A C 1.325 178.946 177.584 0.062 0.000 1.730 68 A CA 3.510 55.579 52.037 0.052 0.000 0.711 68 A CB -2.318 16.712 19.000 0.051 0.000 1.434 68 A HN 2.277 nan 8.150 nan 0.000 0.400 69 T N -2.664 111.935 114.554 0.075 0.000 2.927 69 T HA 0.734 5.082 4.350 -0.002 0.000 0.281 69 T C 1.036 175.805 174.700 0.115 0.000 0.998 69 T CA 0.483 62.624 62.100 0.070 0.000 1.019 69 T CB 1.616 70.519 68.868 0.058 0.000 1.061 69 T HN 2.103 nan 8.240 nan 0.000 0.518 70 A N 0.346 123.207 122.820 0.069 0.000 2.121 70 A HA -0.008 4.311 4.320 -0.002 0.000 0.218 70 A C 2.222 179.920 177.584 0.189 0.000 1.154 70 A CA 1.034 53.120 52.037 0.082 0.000 0.679 70 A CB -0.851 18.129 19.000 -0.032 0.000 0.795 70 A HN 0.828 nan 8.150 nan 0.000 0.458 71 Q N -0.288 119.595 119.800 0.140 0.000 2.020 71 Q HA -0.137 4.202 4.340 -0.002 0.000 0.198 71 Q C 2.181 178.298 176.000 0.193 0.000 0.974 71 Q CA 1.904 57.790 55.803 0.137 0.000 0.829 71 Q CB -0.303 28.481 28.738 0.078 0.000 0.894 71 Q HN 0.776 nan 8.270 nan 0.000 0.433 72 Q N -0.671 119.234 119.800 0.176 0.000 2.170 72 Q HA -0.149 4.189 4.340 -0.002 0.000 0.203 72 Q C 1.770 177.903 176.000 0.222 0.000 0.976 72 Q CA 1.059 56.965 55.803 0.173 0.000 0.858 72 Q CB -0.221 28.594 28.738 0.128 0.000 0.907 72 Q HN 0.303 nan 8.270 nan 0.000 0.433 73 F N 0.779 120.790 119.950 0.102 0.000 2.091 73 F HA -0.320 4.204 4.527 -0.006 0.000 0.299 73 F C 2.423 178.309 175.800 0.144 0.000 1.103 73 F CA 1.903 59.965 58.000 0.103 0.000 1.228 73 F CB -0.110 38.934 39.000 0.074 0.000 0.984 73 F HN 0.215 nan 8.300 nan 0.000 0.477 74 H N 0.189 119.420 119.070 0.268 0.000 2.403 74 H HA -0.034 4.521 4.556 -0.001 0.000 0.298 74 H C 2.499 177.861 175.328 0.056 0.000 1.059 74 H CA 1.467 57.599 56.048 0.139 0.000 1.363 74 H CB -0.207 29.638 29.762 0.138 0.000 1.410 74 H HN 0.229 nan 8.280 nan 0.000 0.528 75 R N -0.565 120.098 120.500 0.272 0.000 2.127 75 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 75 R C 2.246 178.617 176.300 0.119 0.000 1.134 75 R CA 1.747 57.962 56.100 0.191 0.000 0.975 75 R CB -0.215 30.183 30.300 0.164 0.000 0.865 75 R HN 0.398 nan 8.270 nan 0.000 0.447 76 H N 0.465 119.533 119.070 -0.004 0.000 2.363 76 H HA -0.053 4.500 4.556 -0.005 0.000 0.301 76 H C 2.062 177.308 175.328 -0.137 0.000 1.074 76 H CA 1.940 57.952 56.048 -0.061 0.000 1.354 76 H CB 0.076 29.765 29.762 -0.121 0.000 1.397 76 H HN 0.017 nan 8.280 nan 0.000 0.516 77 K N 0.473 120.727 120.400 -0.244 0.000 2.020 77 K HA -0.273 4.045 4.320 -0.002 0.000 0.212 77 K C 2.159 178.518 176.600 -0.402 0.000 1.050 77 K CA 2.053 58.111 56.287 -0.383 0.000 0.929 77 K CB -0.181 32.011 32.500 -0.513 0.000 0.714 77 K HN 0.484 nan 8.250 nan 0.000 0.443 78 Q N 0.404 119.999 119.800 -0.341 0.000 2.062 78 Q HA -0.225 4.114 4.340 -0.002 0.000 0.209 78 Q C 2.281 178.088 176.000 -0.323 0.000 0.996 78 Q CA 1.983 57.556 55.803 -0.384 0.000 0.859 78 Q CB -0.302 28.373 28.738 -0.106 0.000 0.920 78 Q HN 0.348 nan 8.270 nan 0.000 0.415 79 L N 0.861 122.000 121.223 -0.139 0.000 1.997 79 L HA -0.246 4.093 4.340 -0.002 0.000 0.216 79 L C 2.020 178.810 176.870 -0.134 0.000 1.074 79 L CA 1.805 56.611 54.840 -0.056 0.000 0.763 79 L CB -0.622 41.402 42.059 -0.058 0.000 0.890 79 L HN 0.243 nan 8.230 nan 0.000 0.434 80 I N -0.568 119.828 120.570 -0.289 0.000 2.286 80 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 80 I C 2.720 178.631 176.117 -0.342 0.000 1.115 80 I CA 1.311 62.446 61.300 -0.276 0.000 1.392 80 I CB -1.433 36.395 38.000 -0.287 0.000 1.065 80 I HN 0.385 nan 8.210 nan 0.000 0.418 81 R N 0.185 120.471 120.500 -0.357 0.000 2.070 81 R HA -0.161 4.177 4.340 -0.002 0.000 0.233 81 R C 2.376 178.514 176.300 -0.269 0.000 1.137 81 R CA 1.517 57.391 56.100 -0.377 0.000 0.945 81 R CB -0.388 29.604 30.300 -0.513 0.000 0.845 81 R HN 0.191 nan 8.270 nan 0.000 0.430 82 F N 1.001 120.867 119.950 -0.141 0.000 2.186 82 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 82 F C 2.280 178.013 175.800 -0.111 0.000 1.090 82 F CA 0.827 58.766 58.000 -0.101 0.000 1.307 82 F CB -0.710 38.251 39.000 -0.066 0.000 1.019 82 F HN -0.021 nan 8.300 nan 0.000 0.489 83 L N -0.229 121.016 121.223 0.037 0.000 2.012 83 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 83 L C 2.500 179.273 176.870 -0.162 0.000 1.073 83 L CA 1.531 56.356 54.840 -0.025 0.000 0.748 83 L CB -0.584 41.476 42.059 0.002 0.000 0.891 83 L HN 0.080 nan 8.230 nan 0.000 0.431 84 K N -0.222 119.901 120.400 -0.463 0.000 2.032 84 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 84 K C 2.211 178.734 176.600 -0.129 0.000 1.048 84 K CA 1.556 57.558 56.287 -0.475 0.000 0.927 84 K CB -0.134 32.062 32.500 -0.507 0.000 0.712 84 K HN 0.295 nan 8.250 nan 0.000 0.441 85 R N 0.447 120.913 120.500 -0.057 0.000 2.081 85 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 85 R C 2.329 178.662 176.300 0.055 0.000 1.131 85 R CA 0.943 57.056 56.100 0.023 0.000 0.960 85 R CB -0.408 29.943 30.300 0.084 0.000 0.856 85 R HN 0.082 nan 8.270 nan 0.000 0.436 86 L N 1.563 122.828 121.223 0.070 0.000 2.046 86 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 86 L C 1.787 178.740 176.870 0.138 0.000 1.077 86 L CA 1.993 56.890 54.840 0.095 0.000 0.747 86 L CB -0.688 41.435 42.059 0.108 0.000 0.896 86 L HN 0.106 nan 8.230 nan 0.000 0.432 87 D N -0.514 119.976 120.400 0.151 0.000 2.108 87 D HA -0.250 4.389 4.640 -0.002 0.000 0.190 87 D C 2.273 178.698 176.300 0.208 0.000 0.995 87 D CA 1.776 55.899 54.000 0.204 0.000 0.834 87 D CB -0.132 40.806 40.800 0.230 0.000 0.967 87 D HN 0.234 nan 8.370 nan 0.000 0.446 88 R N -0.293 120.290 120.500 0.140 0.000 2.103 88 R HA -0.144 4.194 4.340 -0.002 0.000 0.242 88 R C 2.212 178.631 176.300 0.197 0.000 1.142 88 R CA 1.321 57.515 56.100 0.157 0.000 0.960 88 R CB -0.418 29.932 30.300 0.084 0.000 0.858 88 R HN 0.341 nan 8.270 nan 0.000 0.439 89 N N 0.767 119.546 118.700 0.132 0.000 2.062 89 N HA -0.107 4.631 4.740 -0.002 0.000 0.191 89 N C 1.983 177.542 175.510 0.082 0.000 1.042 89 N CA 1.087 54.187 53.050 0.083 0.000 0.845 89 N CB -0.298 38.211 38.487 0.035 0.000 1.024 89 N HN 0.136 nan 8.380 nan 0.000 0.424 90 L N -0.005 121.290 121.223 0.119 0.000 2.013 90 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 90 L C 2.497 179.482 176.870 0.192 0.000 1.073 90 L CA 1.269 56.186 54.840 0.128 0.000 0.753 90 L CB -0.484 41.724 42.059 0.248 0.000 0.890 90 L HN 0.414 nan 8.230 nan 0.000 0.432 91 W N 1.123 122.472 121.300 0.082 0.000 2.315 91 W HA -0.236 4.426 4.660 0.003 0.000 0.323 91 W C 2.099 178.652 176.519 0.057 0.000 1.233 91 W CA 2.078 59.471 57.345 0.080 0.000 1.267 91 W CB -0.511 28.993 29.460 0.072 0.000 1.160 91 W HN 0.238 nan 8.180 nan 0.000 0.474 92 G N 0.825 109.728 108.800 0.170 0.000 2.432 92 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.219 92 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.219 92 G C 1.310 176.184 174.900 -0.043 0.000 1.135 92 G CA 0.905 46.030 45.100 0.042 0.000 0.767 92 G HN 0.285 nan 8.290 nan 0.000 0.550 93 L N 1.083 122.277 121.223 -0.048 0.000 2.275 93 L HA 0.271 4.609 4.340 -0.002 0.000 0.215 93 L C 2.808 179.644 176.870 -0.057 0.000 1.119 93 L CA 1.724 56.497 54.840 -0.111 0.000 0.790 93 L CB -0.411 41.484 42.059 -0.274 0.000 0.919 93 L HN 0.207 nan 8.230 nan 0.000 0.443 94 A N -0.589 122.203 122.820 -0.047 0.000 1.903 94 A HA 0.315 4.633 4.320 -0.002 0.000 0.213 94 A C 1.695 179.198 177.584 -0.134 0.000 1.185 94 A CA 0.700 52.719 52.037 -0.029 0.000 0.628 94 A CB -1.014 17.931 19.000 -0.092 0.000 0.830 94 A HN 0.791 nan 8.150 nan 0.000 0.446 95 G N -0.700 107.951 108.800 -0.249 0.000 2.333 95 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.296 95 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.296 95 G C -0.291 174.462 174.900 -0.245 0.000 1.059 95 G CA 0.603 45.569 45.100 -0.223 0.000 1.050 95 G HN 0.560 nan 8.290 nan 0.000 0.508 96 L N -0.209 120.759 121.223 -0.425 0.000 2.431 96 L HA 0.356 4.695 4.340 -0.002 0.000 0.266 96 L C 1.386 178.034 176.870 -0.371 0.000 0.978 96 L CA -0.956 53.688 54.840 -0.326 0.000 0.822 96 L CB 1.626 43.523 42.059 -0.270 0.000 1.310 96 L HN 0.258 nan 8.230 nan 0.000 0.409 97 N N 0.847 119.480 118.700 -0.112 0.000 2.166 97 N HA -0.106 4.632 4.740 -0.002 0.000 0.186 97 N C 0.273 175.903 175.510 0.199 0.000 1.019 97 N CA 1.076 54.163 53.050 0.062 0.000 0.856 97 N CB 0.069 38.594 38.487 0.064 0.000 0.993 97 N HN 0.643 nan 8.380 nan 0.000 0.426 98 S N -2.251 113.516 115.700 0.112 0.000 2.552 98 S HA 0.532 5.001 4.470 -0.002 0.000 0.272 98 S C -1.683 172.977 174.600 0.099 0.000 1.150 98 S CA -1.026 57.295 58.200 0.202 0.000 0.849 98 S CB 1.132 64.425 63.200 0.155 0.000 1.113 98 S HN 0.195 nan 8.310 nan 0.000 0.458 99 c N 3.452 122.135 118.600 0.138 0.000 2.653 99 c HA 0.525 5.094 4.570 -0.002 0.000 0.291 99 c C -2.529 171.603 174.090 0.069 0.000 1.064 99 c CA -1.189 55.186 56.329 0.077 0.000 1.469 99 c CB 0.580 43.135 42.510 0.074 0.000 1.861 99 c HN 0.775 nan 8.230 nan 0.000 0.434 100 P HA -0.038 nan 4.420 nan 0.000 0.254 100 P C 0.042 177.355 177.300 0.021 0.000 1.186 100 P CA 0.822 63.940 63.100 0.031 0.000 0.868 100 P CB 0.481 32.193 31.700 0.020 0.000 0.856 101 V N 5.356 125.283 119.914 0.022 0.000 2.455 101 V HA 0.041 4.160 4.120 -0.002 0.000 0.273 101 V C 1.405 177.502 176.094 0.004 0.000 1.045 101 V CA -0.161 62.145 62.300 0.010 0.000 0.976 101 V CB 0.459 32.287 31.823 0.010 0.000 0.993 101 V HN 0.313 nan 8.190 nan 0.000 0.475 102 K N 4.030 124.429 120.400 -0.001 0.000 2.442 102 K HA -0.032 4.287 4.320 -0.002 0.000 0.198 102 K C 0.760 177.360 176.600 0.000 0.000 1.042 102 K CA 0.787 57.074 56.287 -0.000 0.000 0.958 102 K CB -0.490 32.008 32.500 -0.003 0.000 0.766 102 K HN 0.925 nan 8.250 nan 0.000 0.474 103 E N -0.642 119.557 120.200 -0.001 0.000 2.291 103 E HA -0.256 4.092 4.350 -0.002 0.000 0.181 103 E C 0.121 176.723 176.600 0.004 0.000 1.480 103 E CA 0.502 56.903 56.400 0.002 0.000 0.674 103 E CB -1.158 28.543 29.700 0.002 0.000 1.108 103 E HN 0.311 nan 8.360 nan 0.000 0.357 104 A N 2.246 125.070 122.820 0.006 0.000 2.283 104 A HA 0.383 4.701 4.320 -0.002 0.000 0.225 104 A C 0.501 178.095 177.584 0.016 0.000 2.109 104 A CA 0.680 52.723 52.037 0.010 0.000 0.889 104 A CB 0.203 19.209 19.000 0.009 0.000 1.437 104 A HN 0.409 nan 8.150 nan 0.000 0.595 105 N N 0.225 118.939 118.700 0.023 0.000 2.489 105 N HA 0.528 5.266 4.740 -0.002 0.000 0.284 105 N C -0.809 174.725 175.510 0.041 0.000 1.158 105 N CA -0.364 52.706 53.050 0.033 0.000 0.965 105 N CB 0.741 39.253 38.487 0.042 0.000 1.195 105 N HN 0.294 nan 8.380 nan 0.000 0.506 106 Q N 0.065 119.893 119.800 0.047 0.000 2.387 106 Q HA 0.711 5.050 4.340 -0.002 0.000 0.273 106 Q C -1.015 175.028 176.000 0.072 0.000 1.089 106 Q CA -0.709 55.128 55.803 0.056 0.000 0.824 106 Q CB 2.129 30.895 28.738 0.047 0.000 1.367 106 Q HN 0.842 nan 8.270 nan 0.000 0.443 107 S N -1.595 114.159 115.700 0.090 0.000 2.552 107 S HA 0.412 4.881 4.470 -0.002 0.000 0.272 107 S C -0.329 174.340 174.600 0.115 0.000 1.150 107 S CA -0.745 57.517 58.200 0.104 0.000 0.849 107 S CB 0.962 64.240 63.200 0.130 0.000 1.113 107 S HN 0.624 nan 8.310 nan 0.000 0.458 108 T N 0.380 114.997 114.554 0.104 0.000 2.939 108 T HA 0.129 4.477 4.350 -0.002 0.000 0.319 108 T C 1.236 176.006 174.700 0.116 0.000 1.082 108 T CA 0.013 62.173 62.100 0.100 0.000 1.133 108 T CB 0.128 69.044 68.868 0.081 0.000 1.019 108 T HN 1.020 nan 8.240 nan 0.000 0.548 109 L N 1.462 122.724 121.223 0.066 0.000 2.042 109 L HA -0.038 4.301 4.340 -0.002 0.000 0.210 109 L C 2.690 179.613 176.870 0.089 0.000 1.076 109 L CA 2.326 57.165 54.840 -0.001 0.000 0.749 109 L CB -1.120 40.754 42.059 -0.309 0.000 0.893 109 L HN 1.011 nan 8.230 nan 0.000 0.432 110 E N -0.376 119.855 120.200 0.051 0.000 2.068 110 E HA -0.352 3.997 4.350 -0.002 0.000 0.207 110 E C 2.158 178.805 176.600 0.079 0.000 1.032 110 E CA 1.836 58.268 56.400 0.054 0.000 0.839 110 E CB -0.447 29.278 29.700 0.042 0.000 0.758 110 E HN 0.680 nan 8.360 nan 0.000 0.457 111 N N -0.162 118.596 118.700 0.098 0.000 2.061 111 N HA -0.233 4.506 4.740 -0.002 0.000 0.193 111 N C 1.971 177.565 175.510 0.141 0.000 1.030 111 N CA 1.683 54.794 53.050 0.100 0.000 0.856 111 N CB -0.399 38.156 38.487 0.113 0.000 1.023 111 N HN 0.234 nan 8.380 nan 0.000 0.424 112 F N 1.654 121.650 119.950 0.076 0.000 2.095 112 F HA -0.094 4.433 4.527 -0.001 0.000 0.298 112 F C 2.376 178.239 175.800 0.105 0.000 1.104 112 F CA 1.162 59.260 58.000 0.164 0.000 1.232 112 F CB -0.416 38.676 39.000 0.155 0.000 0.987 112 F HN 0.003 nan 8.300 nan 0.000 0.475 113 L N -0.039 121.301 121.223 0.195 0.000 2.046 113 L HA -0.208 4.130 4.340 -0.002 0.000 0.208 113 L C 2.463 179.272 176.870 -0.103 0.000 1.077 113 L CA 1.724 56.591 54.840 0.045 0.000 0.747 113 L CB -0.739 41.365 42.059 0.076 0.000 0.896 113 L HN 0.188 nan 8.230 nan 0.000 0.432 114 E N 0.291 120.443 120.200 -0.079 0.000 2.051 114 E HA -0.203 4.145 4.350 -0.002 0.000 0.192 114 E C 2.306 178.778 176.600 -0.214 0.000 0.991 114 E CA 1.232 57.565 56.400 -0.113 0.000 0.799 114 E CB 0.033 29.695 29.700 -0.062 0.000 0.748 114 E HN 0.099 nan 8.360 nan 0.000 0.449 115 R N 0.038 120.367 120.500 -0.285 0.000 2.094 115 R HA -0.177 4.162 4.340 -0.002 0.000 0.239 115 R C 2.415 178.256 176.300 -0.766 0.000 1.137 115 R CA 1.412 57.213 56.100 -0.499 0.000 0.943 115 R CB -1.355 28.613 30.300 -0.553 0.000 0.850 115 R HN 0.307 nan 8.270 nan 0.000 0.433 116 L N 1.610 122.296 121.223 -0.894 0.000 1.994 116 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 116 L C 2.410 179.077 176.870 -0.339 0.000 1.071 116 L CA 1.959 56.366 54.840 -0.722 0.000 0.745 116 L CB -0.723 41.048 42.059 -0.480 0.000 0.892 116 L HN 0.103 nan 8.230 nan 0.000 0.431 117 K N -1.369 118.885 120.400 -0.242 0.000 2.097 117 K HA -0.267 4.052 4.320 -0.002 0.000 0.214 117 K C 1.907 178.420 176.600 -0.145 0.000 1.052 117 K CA 2.463 58.657 56.287 -0.155 0.000 0.932 117 K CB -0.380 32.043 32.500 -0.129 0.000 0.716 117 K HN 0.457 nan 8.250 nan 0.000 0.455 118 T N 1.192 115.639 114.554 -0.179 0.000 2.674 118 T HA -0.108 4.240 4.350 -0.002 0.000 0.265 118 T C 1.848 176.478 174.700 -0.118 0.000 1.039 118 T CA 1.672 63.689 62.100 -0.139 0.000 1.150 118 T CB -0.184 68.594 68.868 -0.149 0.000 0.864 118 T HN 0.211 nan 8.240 nan 0.000 0.427 119 I N 0.901 121.367 120.570 -0.174 0.000 2.208 119 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 119 I C 2.480 178.596 176.117 -0.003 0.000 1.097 119 I CA 1.081 62.316 61.300 -0.108 0.000 1.363 119 I CB -0.332 37.560 38.000 -0.179 0.000 1.051 119 I HN 0.232 nan 8.210 nan 0.000 0.413 120 M N -0.074 119.528 119.600 0.002 0.000 2.159 120 M HA -0.166 4.313 4.480 -0.002 0.000 0.263 120 M C 2.343 178.674 176.300 0.052 0.000 1.063 120 M CA 1.644 56.978 55.300 0.058 0.000 1.110 120 M CB -1.313 31.295 32.600 0.014 0.000 1.374 120 M HN 0.190 nan 8.290 nan 0.000 0.411 121 R N -0.052 120.452 120.500 0.007 0.000 2.081 121 R HA -0.196 4.143 4.340 -0.002 0.000 0.235 121 R C 2.181 178.527 176.300 0.078 0.000 1.131 121 R CA 1.649 57.766 56.100 0.028 0.000 0.960 121 R CB -0.304 29.986 30.300 -0.016 0.000 0.856 121 R HN 0.350 nan 8.270 nan 0.000 0.436 122 E N 1.151 121.377 120.200 0.042 0.000 2.058 122 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 122 E C 1.834 178.473 176.600 0.064 0.000 0.997 122 E CA 1.760 58.184 56.400 0.040 0.000 0.801 122 E CB 0.015 29.723 29.700 0.013 0.000 0.746 122 E HN 0.124 nan 8.360 nan 0.000 0.450 123 K N -0.982 119.472 120.400 0.090 0.000 2.026 123 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 123 K C 2.239 178.897 176.600 0.096 0.000 1.048 123 K CA 1.565 57.913 56.287 0.102 0.000 0.929 123 K CB -0.591 32.003 32.500 0.158 0.000 0.713 123 K HN 0.263 nan 8.250 nan 0.000 0.439 124 Y N 1.243 121.546 120.300 0.005 0.000 2.193 124 Y HA -0.278 4.270 4.550 -0.002 0.000 0.285 124 Y C 2.208 178.104 175.900 -0.008 0.000 1.166 124 Y CA 2.173 60.268 58.100 -0.008 0.000 1.181 124 Y CB -0.262 38.187 38.460 -0.019 0.000 0.976 124 Y HN 0.309 nan 8.280 nan 0.000 0.520 125 S N -1.397 114.308 115.700 0.007 0.000 2.458 125 S HA 0.001 4.469 4.470 -0.002 0.000 0.223 125 S C 1.796 176.347 174.600 -0.082 0.000 1.019 125 S CA 0.472 58.633 58.200 -0.065 0.000 0.937 125 S CB -0.140 63.079 63.200 0.033 0.000 0.788 125 S HN 0.420 nan 8.310 nan 0.000 0.511 126 K N 0.858 121.230 120.400 -0.047 0.000 2.314 126 K HA 0.147 4.465 4.320 -0.002 0.000 0.198 126 K C 1.363 177.932 176.600 -0.052 0.000 1.045 126 K CA 0.540 56.804 56.287 -0.038 0.000 0.988 126 K CB -0.078 32.415 32.500 -0.011 0.000 0.783 126 K HN 0.695 nan 8.250 nan 0.000 0.484 127 c N -0.892 117.663 118.600 -0.074 0.000 2.705 127 c HA 0.562 5.131 4.570 -0.002 0.000 0.311 127 c C 0.636 174.669 174.090 -0.095 0.000 1.576 127 c CA -0.721 55.566 56.329 -0.070 0.000 2.161 127 c CB 1.101 43.572 42.510 -0.065 0.000 2.032 127 c HN 0.114 nan 8.230 nan 0.000 0.616 128 S N 0.000 115.654 115.700 -0.077 0.000 2.498 128 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 128 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 128 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517