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 3gto_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.030 0.000 1.055 2 S CA 0.000 58.220 58.200 0.033 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 N N 0.359 119.081 118.700 0.036 0.000 3.836 3 N HA 0.376 5.116 4.740 0.000 0.000 0.229 3 N C -1.034 174.507 175.510 0.052 0.000 1.375 3 N CA -0.268 52.804 53.050 0.038 0.000 0.838 3 N CB 0.721 39.233 38.487 0.042 0.000 1.447 3 N HN 0.336 nan 8.380 nan 0.000 0.458 4 T N 1.303 115.889 114.554 0.054 0.000 2.906 4 T HA 0.268 4.618 4.350 0.000 0.000 0.320 4 T C 1.050 175.812 174.700 0.105 0.000 1.088 4 T CA 0.316 62.460 62.100 0.073 0.000 1.120 4 T CB 0.198 69.105 68.868 0.065 0.000 1.000 4 T HN 0.389 nan 8.240 nan 0.000 0.550 5 L N 0.915 122.227 121.223 0.148 0.000 3.217 5 L HA 0.524 4.864 4.340 0.000 0.000 0.288 5 L C -0.367 176.688 176.870 0.308 0.000 1.202 5 L CA -0.119 54.836 54.840 0.191 0.000 1.027 5 L CB 0.479 42.647 42.059 0.181 0.000 1.427 5 L HN 0.644 nan 8.230 nan 0.000 0.600 6 F N -0.528 119.480 119.950 0.097 0.000 2.767 6 F HA 0.430 4.957 4.527 0.000 0.000 0.317 6 F C -2.420 173.454 175.800 0.124 0.000 1.119 6 F CA -0.988 57.084 58.000 0.120 0.000 0.971 6 F CB 1.082 40.148 39.000 0.110 0.000 1.251 6 F HN -0.204 nan 8.300 nan 0.000 0.450 7 D N 3.437 123.164 120.400 -1.122 0.000 2.859 7 D HA 0.449 5.089 4.640 0.000 0.000 0.223 7 D C -2.223 173.510 176.300 -0.945 0.000 1.218 7 D CA 0.131 53.677 54.000 -0.755 0.000 0.850 7 D CB 2.669 43.307 40.800 -0.269 0.000 1.656 7 D HN 0.703 nan 8.370 nan 0.000 0.484 8 D N 1.922 122.099 120.400 -0.371 0.000 2.683 8 D HA 0.326 4.966 4.640 0.000 0.000 0.246 8 D C -0.894 175.445 176.300 0.065 0.000 1.238 8 D CA -0.377 53.535 54.000 -0.146 0.000 0.759 8 D CB 1.911 42.624 40.800 -0.146 0.000 1.349 8 D HN 0.340 nan 8.370 nan 0.000 0.426 9 I N 2.449 122.976 120.570 -0.070 0.000 2.331 9 I HA 0.331 4.501 4.170 0.000 0.000 0.292 9 I C -0.317 175.743 176.117 -0.095 0.000 0.998 9 I CA -0.421 60.895 61.300 0.026 0.000 1.267 9 I CB 0.652 38.649 38.000 -0.004 0.000 1.386 9 I HN 0.133 nan 8.210 nan 0.000 0.476 10 F N 3.612 123.596 119.950 0.055 0.000 2.541 10 F HA 0.483 5.010 4.527 0.000 0.000 0.331 10 F C 0.150 175.976 175.800 0.044 0.000 1.057 10 F CA -0.721 57.314 58.000 0.058 0.000 0.975 10 F CB 1.553 40.592 39.000 0.065 0.000 1.246 10 F HN 0.307 nan 8.300 nan 0.000 0.484 11 Q N 1.438 121.377 119.800 0.232 0.000 2.339 11 Q HA 0.513 4.853 4.340 0.000 0.000 0.268 11 Q C -1.775 174.305 176.000 0.132 0.000 1.027 11 Q CA -0.543 55.341 55.803 0.136 0.000 0.759 11 Q CB 1.513 30.297 28.738 0.077 0.000 1.244 11 Q HN 0.478 nan 8.270 nan 0.000 0.464 12 V N 4.002 123.977 119.914 0.100 0.000 2.529 12 V HA 0.102 4.222 4.120 0.000 0.000 0.292 12 V C 1.028 177.154 176.094 0.054 0.000 1.028 12 V CA 1.165 63.507 62.300 0.070 0.000 1.074 12 V CB 0.762 32.611 31.823 0.043 0.000 0.958 12 V HN 1.038 nan 8.190 nan 0.000 0.481 13 S N 2.588 118.319 115.700 0.051 0.000 2.539 13 S HA 0.270 4.740 4.470 0.000 0.000 0.226 13 S C 0.356 174.974 174.600 0.029 0.000 1.054 13 S CA -0.182 58.043 58.200 0.041 0.000 0.910 13 S CB 0.487 63.715 63.200 0.048 0.000 0.818 13 S HN 0.758 nan 8.310 nan 0.000 0.490 14 E N -0.150 120.066 120.200 0.026 0.000 2.343 14 E HA 0.555 4.906 4.350 0.000 0.000 0.278 14 E C -2.283 174.326 176.600 0.014 0.000 0.910 14 E CA -0.714 55.698 56.400 0.020 0.000 0.757 14 E CB 2.780 32.494 29.700 0.022 0.000 1.218 14 E HN 0.093 nan 8.360 nan 0.000 0.435 15 V N 3.251 123.172 119.914 0.011 0.000 2.443 15 V HA 0.424 4.544 4.120 0.000 0.000 0.293 15 V C -1.705 174.398 176.094 0.015 0.000 1.021 15 V CA -0.348 61.956 62.300 0.007 0.000 0.848 15 V CB 1.674 33.494 31.823 -0.005 0.000 0.998 15 V HN 0.744 nan 8.190 nan 0.000 0.424 16 D N 8.143 128.557 120.400 0.024 0.000 2.454 16 D HA 0.554 5.194 4.640 0.000 0.000 0.247 16 D C -2.466 173.868 176.300 0.057 0.000 1.129 16 D CA -1.608 52.414 54.000 0.037 0.000 0.877 16 D CB 2.218 43.043 40.800 0.041 0.000 1.082 16 D HN 0.419 nan 8.370 nan 0.000 0.537 17 P HA 0.217 nan 4.420 nan 0.000 0.230 17 P C 0.432 177.784 177.300 0.086 0.000 1.791 17 P CA -0.412 62.737 63.100 0.082 0.000 1.020 17 P CB 0.319 32.052 31.700 0.055 0.000 1.977 18 G N 3.060 111.932 108.800 0.119 0.000 2.852 18 G HA2 -0.030 3.930 3.960 0.000 0.000 0.280 18 G HA3 -0.030 3.930 3.960 0.000 0.000 0.280 18 G C 0.462 175.336 174.900 -0.042 0.000 0.731 18 G CA -0.439 44.700 45.100 0.065 0.000 2.037 18 G HN 0.254 nan 8.290 nan 0.000 0.560 19 R N -0.372 120.079 120.500 -0.081 0.000 3.059 19 R HA -0.177 4.164 4.340 0.000 0.000 0.251 19 R C -1.160 174.920 176.300 -0.366 0.000 0.886 19 R CA 1.022 57.005 56.100 -0.194 0.000 0.634 19 R CB -2.111 28.046 30.300 -0.239 0.000 1.282 19 R HN 0.732 nan 8.270 nan 0.000 0.487 20 Y N -1.302 119.000 120.300 0.004 0.000 2.604 20 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 20 Y C 0.945 176.849 175.900 0.006 0.000 1.158 20 Y CA -1.026 57.077 58.100 0.006 0.000 1.056 20 Y CB 1.515 39.981 38.460 0.009 0.000 1.330 20 Y HN -0.051 nan 8.280 nan 0.000 0.457 21 N N 0.371 119.199 118.700 0.213 0.000 2.257 21 N HA 0.134 4.874 4.740 0.000 0.000 0.200 21 N C -0.112 175.442 175.510 0.073 0.000 1.163 21 N CA 0.396 53.510 53.050 0.107 0.000 0.891 21 N CB 0.614 39.147 38.487 0.076 0.000 1.067 21 N HN 0.515 nan 8.380 nan 0.000 0.497 22 K N 0.553 120.991 120.400 0.063 0.000 2.826 22 K HA 0.366 4.687 4.320 0.000 0.000 0.206 22 K C -1.155 175.427 176.600 -0.029 0.000 1.116 22 K CA 0.047 56.345 56.287 0.018 0.000 1.045 22 K CB 1.833 34.340 32.500 0.012 0.000 0.758 22 K HN -0.229 nan 8.250 nan 0.000 0.465 23 V N 0.606 120.494 119.914 -0.044 0.000 2.823 23 V HA 0.151 4.272 4.120 0.000 0.000 0.296 23 V C -1.209 174.862 176.094 -0.039 0.000 1.250 23 V CA -0.941 61.297 62.300 -0.104 0.000 0.939 23 V CB 1.938 33.562 31.823 -0.331 0.000 1.062 23 V HN 0.230 nan 8.190 nan 0.000 0.433 24 C N 4.361 123.655 119.300 -0.009 0.000 2.417 24 C HA 0.668 5.128 4.460 0.000 0.000 0.324 24 C C 0.379 175.373 174.990 0.006 0.000 1.240 24 C CA -0.732 58.296 59.018 0.016 0.000 1.632 24 C CB 1.545 29.292 27.740 0.011 0.000 2.241 24 C HN 0.965 nan 8.230 nan 0.000 0.499 25 R N 2.507 123.025 120.500 0.030 0.000 2.340 25 R HA 0.632 4.972 4.340 0.000 0.000 0.300 25 R C -1.094 175.215 176.300 0.015 0.000 1.069 25 R CA -0.002 56.115 56.100 0.027 0.000 0.984 25 R CB 0.359 30.691 30.300 0.053 0.000 1.003 25 R HN 0.689 nan 8.270 nan 0.000 0.459 26 I N 3.237 123.807 120.570 -0.001 0.000 2.468 26 I HA 0.240 4.410 4.170 0.000 0.000 0.285 26 I C -1.175 174.937 176.117 -0.009 0.000 1.039 26 I CA -0.498 60.796 61.300 -0.010 0.000 1.074 26 I CB 1.884 39.866 38.000 -0.031 0.000 1.228 26 I HN 0.662 nan 8.210 nan 0.000 0.436 27 E N 5.509 125.715 120.200 0.010 0.000 2.200 27 E HA 0.798 5.148 4.350 0.000 0.000 0.283 27 E C -1.039 175.582 176.600 0.035 0.000 1.015 27 E CA -0.234 56.180 56.400 0.022 0.000 0.819 27 E CB 1.367 31.086 29.700 0.032 0.000 1.081 27 E HN 0.600 nan 8.360 nan 0.000 0.397 28 A N 2.326 125.180 122.820 0.056 0.000 2.517 28 A HA 0.778 5.098 4.320 0.000 0.000 0.297 28 A C -0.958 176.768 177.584 0.236 0.000 1.050 28 A CA -0.264 51.844 52.037 0.120 0.000 0.694 28 A CB 1.317 20.375 19.000 0.095 0.000 1.277 28 A HN 0.625 nan 8.150 nan 0.000 0.400 29 A N 0.673 123.639 122.820 0.243 0.000 2.326 29 A HA 0.904 5.224 4.320 0.000 0.000 0.303 29 A C 0.413 178.118 177.584 0.202 0.000 1.164 29 A CA 0.050 52.227 52.037 0.233 0.000 0.929 29 A CB 0.863 19.931 19.000 0.113 0.000 1.363 29 A HN 1.971 nan 8.150 nan 0.000 0.498 30 S N -0.324 115.373 115.700 -0.006 0.000 2.498 30 S HA 0.518 4.989 4.470 0.000 0.000 0.317 30 S C -0.131 174.366 174.600 -0.170 0.000 1.090 30 S CA -0.448 57.565 58.200 -0.311 0.000 1.089 30 S CB 0.271 63.257 63.200 -0.356 0.000 0.997 30 S HN 0.755 nan 8.310 nan 0.000 0.470 31 T N 4.957 119.403 114.554 -0.180 0.000 2.932 31 T HA 0.375 4.725 4.350 0.000 0.000 0.312 31 T C 1.031 175.668 174.700 -0.104 0.000 1.071 31 T CA 0.575 62.613 62.100 -0.102 0.000 1.128 31 T CB 0.422 69.242 68.868 -0.080 0.000 0.984 31 T HN 1.029 nan 8.240 nan 0.000 0.549 32 T N 0.660 115.175 114.554 -0.065 0.000 14.027 32 T HA -0.209 4.141 4.350 0.000 0.000 0.419 32 T C -0.039 174.639 174.700 -0.036 0.000 1.442 32 T CA 0.333 62.399 62.100 -0.056 0.000 2.338 32 T CB -1.159 67.664 68.868 -0.075 0.000 2.765 32 T HN 0.764 nan 8.240 nan 0.000 0.333 33 Q N 3.288 123.074 119.800 -0.024 0.000 2.244 33 Q HA 0.257 4.597 4.340 0.000 0.000 0.278 33 Q C -0.126 175.891 176.000 0.028 0.000 1.093 33 Q CA 0.595 56.414 55.803 0.026 0.000 0.916 33 Q CB 0.124 28.934 28.738 0.119 0.000 1.159 33 Q HN 0.687 nan 8.270 nan 0.000 0.384 34 D N 1.523 121.940 120.400 0.028 0.000 2.340 34 D HA -0.097 4.543 4.640 0.000 0.000 0.220 34 D C 0.829 177.153 176.300 0.039 0.000 1.039 34 D CA 0.403 54.418 54.000 0.026 0.000 0.866 34 D CB 0.301 41.111 40.800 0.018 0.000 0.913 34 D HN 0.604 nan 8.370 nan 0.000 0.523 35 Q N 0.078 119.913 119.800 0.058 0.000 2.211 35 Q HA 0.209 4.549 4.340 0.000 0.000 0.231 35 Q C -0.420 175.617 176.000 0.062 0.000 0.865 35 Q CA -0.347 55.492 55.803 0.059 0.000 0.997 35 Q CB 0.267 29.048 28.738 0.071 0.000 1.101 35 Q HN 0.179 nan 8.270 nan 0.000 0.468 36 C N 1.383 120.723 119.300 0.067 0.000 2.811 36 C HA 0.706 5.166 4.460 0.000 0.000 0.352 36 C C -1.662 173.395 174.990 0.112 0.000 1.098 36 C CA -0.407 58.661 59.018 0.083 0.000 1.295 36 C CB 1.247 29.055 27.740 0.114 0.000 1.758 36 C HN 0.662 nan 8.230 nan 0.000 0.488 37 K N 4.189 124.662 120.400 0.122 0.000 2.495 37 K HA 0.871 5.191 4.320 0.000 0.000 0.268 37 K C -1.835 174.853 176.600 0.147 0.000 1.008 37 K CA -0.879 55.507 56.287 0.165 0.000 0.882 37 K CB 2.102 34.662 32.500 0.101 0.000 1.443 37 K HN 0.540 nan 8.250 nan 0.000 0.447 38 L N 0.157 121.455 121.223 0.125 0.000 2.408 38 L HA 0.502 4.842 4.340 0.000 0.000 0.268 38 L C -1.574 175.276 176.870 -0.033 0.000 0.986 38 L CA 0.193 55.021 54.840 -0.020 0.000 0.820 38 L CB 2.561 44.469 42.059 -0.251 0.000 1.303 38 L HN 0.795 nan 8.230 nan 0.000 0.411 39 T N 5.556 120.089 114.554 -0.035 0.000 2.824 39 T HA 0.769 5.119 4.350 0.000 0.000 0.282 39 T C -1.338 173.351 174.700 -0.019 0.000 0.993 39 T CA -0.336 61.760 62.100 -0.007 0.000 0.967 39 T CB 1.374 70.263 68.868 0.034 0.000 0.960 39 T HN 0.538 nan 8.240 nan 0.000 0.441 40 L N 2.570 123.776 121.223 -0.029 0.000 2.526 40 L HA 0.492 4.832 4.340 0.000 0.000 0.263 40 L C -1.782 175.065 176.870 -0.037 0.000 0.943 40 L CA -0.498 54.311 54.840 -0.052 0.000 0.859 40 L CB 2.228 44.207 42.059 -0.134 0.000 1.313 40 L HN 0.464 nan 8.230 nan 0.000 0.406 41 D N 5.531 125.918 120.400 -0.022 0.000 2.280 41 D HA 0.482 5.122 4.640 0.000 0.000 0.243 41 D C -0.529 175.766 176.300 -0.008 0.000 1.129 41 D CA 0.205 54.196 54.000 -0.015 0.000 0.848 41 D CB 1.445 42.245 40.800 -0.000 0.000 1.107 41 D HN 0.251 nan 8.370 nan 0.000 0.471 42 I N 2.331 122.909 120.570 0.012 0.000 2.478 42 I HA 0.095 4.265 4.170 0.000 0.000 0.287 42 I C 0.410 176.618 176.117 0.152 0.000 1.042 42 I CA -0.728 60.630 61.300 0.097 0.000 1.067 42 I CB 1.508 39.487 38.000 -0.035 0.000 1.233 42 I HN 0.189 nan 8.210 nan 0.000 0.431 43 N N 5.990 124.854 118.700 0.273 0.000 2.394 43 N HA -0.011 4.729 4.740 0.000 0.000 0.288 43 N C 0.647 176.281 175.510 0.206 0.000 1.272 43 N CA 0.231 53.384 53.050 0.171 0.000 1.004 43 N CB 0.741 39.284 38.487 0.093 0.000 1.393 43 N HN 0.403 nan 8.380 nan 0.000 0.488 44 V N 2.840 122.815 119.914 0.101 0.000 3.623 44 V HA -0.046 4.074 4.120 0.000 0.000 0.274 44 V C 1.873 177.987 176.094 0.034 0.000 1.244 44 V CA 0.837 63.166 62.300 0.049 0.000 1.182 44 V CB -0.630 31.195 31.823 0.002 0.000 0.925 44 V HN 0.626 nan 8.190 nan 0.000 0.462 45 E N -0.283 119.953 120.200 0.061 0.000 2.206 45 E HA 0.063 4.413 4.350 0.000 0.000 0.195 45 E C 2.070 178.711 176.600 0.069 0.000 0.935 45 E CA 0.194 56.621 56.400 0.045 0.000 0.875 45 E CB 0.207 29.928 29.700 0.035 0.000 0.841 45 E HN 0.519 nan 8.360 nan 0.000 0.477 46 L N -0.082 121.205 121.223 0.106 0.000 2.109 46 L HA 0.039 4.379 4.340 0.000 0.000 0.207 46 L C 0.487 177.520 176.870 0.272 0.000 1.086 46 L CA 0.586 55.503 54.840 0.129 0.000 0.760 46 L CB 0.252 42.343 42.059 0.052 0.000 0.910 46 L HN 0.083 nan 8.230 nan 0.000 0.437 47 F N 0.728 120.791 119.950 0.189 0.000 2.831 47 F HA 0.487 5.014 4.527 0.000 0.000 0.346 47 F C -2.805 173.060 175.800 0.108 0.000 1.224 47 F CA -2.634 55.490 58.000 0.207 0.000 1.048 47 F CB 1.080 40.354 39.000 0.457 0.000 1.339 47 F HN -0.288 nan 8.300 nan 0.000 0.514 48 P HA 0.502 nan 4.420 nan 0.000 0.274 48 P C -1.266 175.592 177.300 -0.737 0.000 1.256 48 P CA -0.350 62.481 63.100 -0.448 0.000 0.795 48 P CB 1.537 33.074 31.700 -0.272 0.000 1.038 49 V N -0.646 119.042 119.914 -0.377 0.000 3.147 49 V HA 0.750 4.870 4.120 0.000 0.000 0.299 49 V C -0.608 175.403 176.094 -0.139 0.000 1.302 49 V CA -0.381 61.757 62.300 -0.270 0.000 1.015 49 V CB 2.063 33.776 31.823 -0.184 0.000 1.086 49 V HN 0.858 nan 8.190 nan 0.000 0.437 50 A N 1.694 124.460 122.820 -0.089 0.000 2.534 50 A HA 1.000 5.320 4.320 0.000 0.000 0.300 50 A C -0.354 177.215 177.584 -0.024 0.000 1.223 50 A CA -0.165 51.842 52.037 -0.050 0.000 0.666 50 A CB 1.012 19.983 19.000 -0.048 0.000 1.316 50 A HN 2.070 nan 8.150 nan 0.000 0.468 51 A N 0.002 122.814 122.820 -0.013 0.000 2.546 51 A HA 0.454 4.774 4.320 0.000 0.000 0.243 51 A C 0.476 178.062 177.584 0.004 0.000 1.063 51 A CA 0.963 52.999 52.037 -0.001 0.000 0.757 51 A CB -0.741 18.260 19.000 0.001 0.000 0.991 51 A HN 1.246 nan 8.150 nan 0.000 0.503 52 Q N 0.365 120.173 119.800 0.013 0.000 2.452 52 Q HA -0.187 4.153 4.340 0.000 0.000 0.318 52 Q C -0.790 175.222 176.000 0.020 0.000 1.386 52 Q CA 1.031 56.846 55.803 0.019 0.000 0.872 52 Q CB -1.326 27.421 28.738 0.016 0.000 1.151 52 Q HN 0.879 nan 8.270 nan 0.000 0.417 53 D N 0.180 120.594 120.400 0.024 0.000 2.478 53 D HA 0.588 5.228 4.640 0.000 0.000 0.263 53 D C -0.054 176.282 176.300 0.060 0.000 1.153 53 D CA -0.326 53.693 54.000 0.033 0.000 1.038 53 D CB 1.216 42.027 40.800 0.019 0.000 1.120 53 D HN 0.206 nan 8.370 nan 0.000 0.564 54 S N -0.032 115.715 115.700 0.077 0.000 2.689 54 S HA 0.651 5.121 4.470 0.000 0.000 0.274 54 S C -0.944 173.731 174.600 0.124 0.000 1.176 54 S CA -0.947 57.313 58.200 0.100 0.000 1.014 54 S CB 0.202 63.446 63.200 0.074 0.000 1.071 54 S HN 0.320 nan 8.310 nan 0.000 0.478 55 L N 1.316 122.636 121.223 0.162 0.000 2.386 55 L HA 0.704 5.044 4.340 0.000 0.000 0.271 55 L C -0.303 176.686 176.870 0.198 0.000 0.993 55 L CA -0.975 53.960 54.840 0.160 0.000 0.819 55 L CB 2.043 44.181 42.059 0.131 0.000 1.294 55 L HN 0.548 nan 8.230 nan 0.000 0.414 56 T N 1.252 115.903 114.554 0.161 0.000 2.856 56 T HA 0.574 4.924 4.350 0.000 0.000 0.292 56 T C -0.063 174.761 174.700 0.206 0.000 0.980 56 T CA -0.515 61.702 62.100 0.196 0.000 1.091 56 T CB 2.011 70.972 68.868 0.155 0.000 0.936 56 T HN 0.311 nan 8.240 nan 0.000 0.503 57 V N 3.006 123.068 119.914 0.247 0.000 2.638 57 V HA 0.592 4.712 4.120 0.000 0.000 0.306 57 V C 0.051 176.244 176.094 0.164 0.000 1.052 57 V CA -0.654 61.750 62.300 0.173 0.000 0.885 57 V CB 2.313 34.226 31.823 0.151 0.000 0.999 57 V HN 1.085 nan 8.190 nan 0.000 0.424 58 T N 4.348 118.933 114.554 0.051 0.000 2.858 58 T HA 0.676 5.026 4.350 0.000 0.000 0.285 58 T C 0.112 174.874 174.700 0.102 0.000 1.052 58 T CA -0.428 61.695 62.100 0.037 0.000 1.009 58 T CB 2.030 70.797 68.868 -0.169 0.000 1.241 58 T HN 0.318 nan 8.240 nan 0.000 0.542 59 I N -0.242 120.410 120.570 0.137 0.000 4.305 59 I HA 0.635 4.805 4.170 0.000 0.000 0.258 59 I C 0.830 177.013 176.117 0.110 0.000 0.792 59 I CA 0.029 61.406 61.300 0.128 0.000 2.590 59 I CB -0.995 37.115 38.000 0.183 0.000 1.507 59 I HN 0.889 nan 8.210 nan 0.000 0.504 60 A N 1.345 124.243 122.820 0.130 0.000 2.697 60 A HA -0.053 4.267 4.320 0.000 0.000 0.677 60 A C 0.223 177.914 177.584 0.178 0.000 0.304 60 A CA 0.360 52.457 52.037 0.100 0.000 0.117 60 A CB -1.562 17.441 19.000 0.005 0.000 3.916 60 A HN 1.126 nan 8.150 nan 0.000 0.544 61 S N -0.973 114.810 115.700 0.139 0.000 2.701 61 S HA 0.676 5.146 4.470 0.000 0.000 0.228 61 S C 0.098 174.776 174.600 0.131 0.000 0.948 61 S CA 1.116 59.467 58.200 0.251 0.000 1.129 61 S CB -0.327 63.007 63.200 0.224 0.000 1.352 61 S HN 2.583 nan 8.310 nan 0.000 0.446 62 S N 0.985 116.607 115.700 -0.130 0.000 4.436 62 S HA 0.524 4.994 4.470 0.000 0.000 0.207 62 S C -0.384 173.976 174.600 -0.400 0.000 1.209 62 S CA -0.743 57.349 58.200 -0.180 0.000 1.086 62 S CB -0.138 63.019 63.200 -0.072 0.000 2.036 62 S HN 0.333 nan 8.310 nan 0.000 0.627 77 R N 1.003 121.533 120.500 0.049 0.000 1.150 77 R HA -0.109 4.231 4.340 0.000 0.000 0.414 77 R C 0.394 176.733 176.300 0.064 0.000 1.364 77 R CA 0.642 56.769 56.100 0.044 0.000 1.412 77 R CB -0.640 29.677 30.300 0.028 0.000 3.826 77 R HN 0.807 nan 8.270 nan 0.000 0.481 78 S N 2.430 118.166 115.700 0.059 0.000 2.784 78 S HA -0.105 4.365 4.470 0.000 0.000 0.322 78 S C 0.072 174.741 174.600 0.114 0.000 1.234 78 S CA -0.036 58.218 58.200 0.089 0.000 1.064 78 S CB 0.311 63.546 63.200 0.058 0.000 0.787 78 S HN 0.499 nan 8.310 nan 0.000 0.506 79 W N 7.121 128.408 121.300 -0.021 0.000 2.774 79 W HA 0.223 4.883 4.660 -0.000 0.000 0.353 79 W C 0.508 177.018 176.519 -0.016 0.000 1.373 79 W CA -0.727 56.602 57.345 -0.027 0.000 1.432 79 W CB -0.009 29.428 29.460 -0.038 0.000 1.545 79 W HN 0.737 nan 8.180 nan 0.000 0.531 80 R N 6.380 126.641 120.500 -0.398 0.000 2.726 80 R HA 0.294 4.634 4.340 0.000 0.000 0.272 80 R C -1.570 174.226 176.300 -0.840 0.000 1.097 80 R CA -1.452 54.390 56.100 -0.430 0.000 1.198 80 R CB -0.765 29.367 30.300 -0.279 0.000 1.114 80 R HN 0.259 nan 8.270 nan 0.000 0.550 81 P HA -0.085 nan 4.420 nan 0.000 0.277 81 P C -1.894 175.077 177.300 -0.549 0.000 1.269 81 P CA -0.544 62.260 63.100 -0.493 0.000 0.840 81 P CB -0.219 31.349 31.700 -0.221 0.000 1.156 82 P HA -0.084 nan 4.420 nan 0.000 0.206 82 P C 0.556 177.765 177.300 -0.152 0.000 1.209 82 P CA 0.920 63.909 63.100 -0.186 0.000 0.923 82 P CB -0.196 31.470 31.700 -0.058 0.000 0.761 83 Q N -3.083 116.656 119.800 -0.101 0.000 2.264 83 Q HA -0.318 4.022 4.340 0.000 0.000 0.207 83 Q C 1.270 177.234 176.000 -0.059 0.000 0.702 83 Q CA 0.446 56.201 55.803 -0.079 0.000 1.411 83 Q CB -1.649 27.030 28.738 -0.098 0.000 1.717 83 Q HN 0.254 nan 8.270 nan 0.000 0.683 84 A N -0.310 122.479 122.820 -0.051 0.000 1.972 84 A HA -0.019 4.301 4.320 0.000 0.000 0.219 84 A C 2.015 179.588 177.584 -0.017 0.000 1.169 84 A CA 1.649 53.668 52.037 -0.029 0.000 0.635 84 A CB -0.855 18.139 19.000 -0.010 0.000 0.810 84 A HN 0.683 nan 8.150 nan 0.000 0.446 85 G N -1.074 107.717 108.800 -0.015 0.000 2.697 85 G HA2 -0.263 3.697 3.960 0.000 0.000 0.223 85 G HA3 -0.263 3.697 3.960 0.000 0.000 0.223 85 G C 0.778 175.672 174.900 -0.011 0.000 1.083 85 G CA 1.400 46.494 45.100 -0.009 0.000 0.722 85 G HN 0.467 nan 8.290 nan 0.000 0.604 86 D N -1.666 118.724 120.400 -0.016 0.000 2.785 86 D HA 0.282 4.922 4.640 0.000 0.000 0.324 86 D C 1.018 177.307 176.300 -0.019 0.000 1.523 86 D CA -0.237 53.753 54.000 -0.016 0.000 0.789 86 D CB 0.717 41.507 40.800 -0.017 0.000 1.171 86 D HN 0.237 nan 8.370 nan 0.000 0.447 87 R N -0.817 119.672 120.500 -0.019 0.000 3.405 87 R HA 0.542 4.882 4.340 0.000 0.000 0.194 87 R C -0.660 175.632 176.300 -0.014 0.000 1.259 87 R CA -0.528 55.559 56.100 -0.021 0.000 0.805 87 R CB 1.008 31.289 30.300 -0.032 0.000 1.390 87 R HN -0.016 nan 8.270 nan 0.000 0.447 88 S N 1.096 116.787 115.700 -0.015 0.000 2.538 88 S HA 0.666 5.137 4.470 0.000 0.000 0.288 88 S C -1.435 173.161 174.600 -0.007 0.000 1.108 88 S CA -0.927 57.268 58.200 -0.009 0.000 0.971 88 S CB 1.680 64.874 63.200 -0.010 0.000 1.041 88 S HN 0.292 nan 8.310 nan 0.000 0.483 89 L N -0.095 121.131 121.223 0.005 0.000 2.555 89 L HA 0.773 5.113 4.340 0.000 0.000 0.264 89 L C 0.230 177.119 176.870 0.032 0.000 0.972 89 L CA -1.257 53.593 54.840 0.017 0.000 0.876 89 L CB 0.524 42.603 42.059 0.033 0.000 1.216 89 L HN 0.830 nan 8.230 nan 0.000 0.415 90 A N 1.651 124.481 122.820 0.016 0.000 2.626 90 A HA 0.327 4.647 4.320 0.000 0.000 0.238 90 A C 0.176 177.860 177.584 0.167 0.000 1.641 90 A CA 0.341 52.409 52.037 0.052 0.000 1.449 90 A CB -1.186 17.805 19.000 -0.014 0.000 0.888 90 A HN 0.729 nan 8.150 nan 0.000 0.628 91 D N -1.215 119.284 120.400 0.165 0.000 2.378 91 D HA 0.260 4.900 4.640 0.000 0.000 0.265 91 D C -0.734 175.636 176.300 0.116 0.000 1.229 91 D CA -0.516 53.627 54.000 0.239 0.000 0.914 91 D CB 0.392 41.285 40.800 0.155 0.000 1.140 91 D HN 0.124 nan 8.370 nan 0.000 0.516 92 D N 0.429 120.831 120.400 0.004 0.000 2.349 92 D HA 0.030 4.670 4.640 0.000 0.000 0.215 92 D C -0.091 176.092 176.300 -0.195 0.000 1.016 92 D CA 0.362 54.264 54.000 -0.164 0.000 0.870 92 D CB 0.017 40.635 40.800 -0.303 0.000 0.917 92 D HN 0.419 nan 8.370 nan 0.000 0.524 93 Y N 0.926 121.221 120.300 -0.008 0.000 2.300 93 Y HA 0.142 4.692 4.550 0.000 0.000 0.328 93 Y C 1.326 177.209 175.900 -0.028 0.000 1.270 93 Y CA -0.511 57.574 58.100 -0.025 0.000 1.352 93 Y CB 0.694 39.139 38.460 -0.025 0.000 1.286 93 Y HN -0.210 nan 8.280 nan 0.000 0.536 94 D N -0.178 120.273 120.400 0.085 0.000 2.149 94 D HA -0.099 4.541 4.640 0.000 0.000 0.206 94 D C -0.515 175.800 176.300 0.025 0.000 0.967 94 D CA 1.296 55.311 54.000 0.024 0.000 0.848 94 D CB -0.077 40.702 40.800 -0.035 0.000 0.998 94 D HN 0.561 nan 8.370 nan 0.000 0.474 95 Y N 0.429 120.580 120.300 -0.248 0.000 2.361 95 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 95 Y C -1.659 174.128 175.900 -0.188 0.000 0.965 95 Y CA -0.817 57.128 58.100 -0.258 0.000 1.091 95 Y CB 1.561 39.684 38.460 -0.561 0.000 1.182 95 Y HN -0.343 nan 8.280 nan 0.000 0.450 96 V N 7.484 127.366 119.914 -0.054 0.000 2.711 96 V HA 0.400 4.520 4.120 0.000 0.000 0.304 96 V C -0.536 175.510 176.094 -0.079 0.000 1.097 96 V CA -0.754 61.539 62.300 -0.011 0.000 0.906 96 V CB 1.732 33.578 31.823 0.038 0.000 1.015 96 V HN 0.892 nan 8.190 nan 0.000 0.427 97 M N 3.818 123.377 119.600 -0.069 0.000 2.821 97 M HA 0.706 5.186 4.480 0.000 0.000 0.304 97 M C -1.329 175.122 176.300 0.250 0.000 1.233 97 M CA -0.974 54.306 55.300 -0.033 0.000 0.851 97 M CB 2.481 34.922 32.600 -0.264 0.000 1.723 97 M HN 0.685 nan 8.290 nan 0.000 0.493 98 Y N -0.134 120.305 120.300 0.231 0.000 2.361 98 Y HA 0.688 5.238 4.550 0.000 0.000 0.328 98 Y C -0.960 174.849 175.900 -0.152 0.000 1.044 98 Y CA -0.391 57.676 58.100 -0.056 0.000 1.085 98 Y CB 1.689 39.805 38.460 -0.574 0.000 1.194 98 Y HN 0.791 nan 8.280 nan 0.000 0.438 99 G N 2.226 110.256 108.800 -1.283 0.000 3.166 99 G HA2 0.633 4.593 3.960 0.000 0.000 0.267 99 G HA3 0.633 4.593 3.960 0.000 0.000 0.267 99 G C -1.425 172.905 174.900 -0.949 0.000 1.256 99 G CA -0.966 43.356 45.100 -1.297 0.000 0.859 99 G HN 0.504 nan 8.290 nan 0.000 0.590 100 T N -0.006 114.207 114.554 -0.568 0.000 2.893 100 T HA 0.684 5.035 4.350 0.000 0.000 0.291 100 T C -0.171 174.407 174.700 -0.204 0.000 1.028 100 T CA -0.038 61.883 62.100 -0.299 0.000 0.995 100 T CB 1.717 70.448 68.868 -0.228 0.000 1.051 100 T HN 0.965 nan 8.240 nan 0.000 0.470 101 A N 1.689 124.321 122.820 -0.313 0.000 2.309 101 A HA 0.700 5.020 4.320 0.000 0.000 0.298 101 A C 0.112 177.500 177.584 -0.327 0.000 1.165 101 A CA -0.644 50.989 52.037 -0.673 0.000 0.821 101 A CB 0.182 18.604 19.000 -0.963 0.000 1.102 101 A HN 1.045 nan 8.150 nan 0.000 0.500 102 Y N 1.289 121.242 120.300 -0.578 0.000 2.488 102 Y HA 0.484 5.034 4.550 0.000 0.000 0.262 102 Y C 0.740 176.335 175.900 -0.508 0.000 1.108 102 Y CA -0.492 57.363 58.100 -0.409 0.000 1.299 102 Y CB 0.015 38.316 38.460 -0.265 0.000 1.231 102 Y HN 0.359 nan 8.280 nan 0.000 0.507 103 K N 0.993 121.008 120.400 -0.641 0.000 2.156 103 K HA 0.392 4.712 4.320 0.000 0.000 0.250 103 K C -1.967 174.220 176.600 -0.687 0.000 0.955 103 K CA -0.840 55.165 56.287 -0.470 0.000 0.855 103 K CB 1.614 34.038 32.500 -0.126 0.000 1.101 103 K HN 0.093 nan 8.250 nan 0.000 0.434 104 F N 0.955 120.860 119.950 -0.075 0.000 2.467 104 F HA 0.334 4.861 4.527 0.000 0.000 0.336 104 F C 0.279 176.033 175.800 -0.077 0.000 1.123 104 F CA -0.829 57.095 58.000 -0.126 0.000 0.964 104 F CB 1.478 40.406 39.000 -0.120 0.000 1.136 104 F HN 0.356 nan 8.300 nan 0.000 0.447 105 E N 2.526 122.738 120.200 0.020 0.000 2.176 105 E HA 0.190 4.540 4.350 0.000 0.000 0.267 105 E C -0.829 175.769 176.600 -0.003 0.000 0.893 105 E CA -0.719 55.693 56.400 0.020 0.000 0.761 105 E CB 1.115 30.823 29.700 0.013 0.000 1.133 105 E HN 0.513 nan 8.360 nan 0.000 0.409 106 E N 3.027 123.239 120.200 0.020 0.000 2.351 106 E HA 0.045 4.395 4.350 0.000 0.000 0.266 106 E C 0.041 176.642 176.600 0.003 0.000 1.031 106 E CA 0.125 56.529 56.400 0.007 0.000 0.911 106 E CB 1.284 30.992 29.700 0.014 0.000 0.986 106 E HN 0.298 nan 8.360 nan 0.000 0.446 107 V N 2.673 122.582 119.914 -0.008 0.000 3.063 107 V HA -0.026 4.094 4.120 0.000 0.000 0.379 107 V C 0.941 177.035 176.094 0.001 0.000 1.310 107 V CA 0.268 62.566 62.300 -0.005 0.000 1.333 107 V CB -1.477 30.336 31.823 -0.016 0.000 1.331 107 V HN 0.876 nan 8.190 nan 0.000 0.527 108 S N 0.325 116.027 115.700 0.004 0.000 3.469 108 S HA -0.355 4.115 4.470 0.000 0.000 0.628 108 S C 0.645 175.247 174.600 0.003 0.000 2.687 108 S CA 1.228 59.430 58.200 0.005 0.000 3.829 108 S CB -0.998 62.206 63.200 0.007 0.000 0.258 108 S HN 0.750 nan 8.310 nan 0.000 1.222 109 K N 0.379 120.782 120.400 0.006 0.000 1.850 109 K HA -0.299 4.021 4.320 0.000 0.000 0.415 109 K C 0.528 177.132 176.600 0.006 0.000 1.767 109 K CA 2.433 58.724 56.287 0.007 0.000 0.759 109 K CB -1.724 30.781 32.500 0.008 0.000 1.141 109 K HN 2.119 nan 8.250 nan 0.000 0.757 110 D N -1.214 119.191 120.400 0.009 0.000 3.028 110 D HA -0.208 4.432 4.640 0.000 0.000 0.207 110 D C -0.641 175.667 176.300 0.013 0.000 1.100 110 D CA 2.071 56.080 54.000 0.015 0.000 0.995 110 D CB -1.024 39.787 40.800 0.019 0.000 1.108 110 D HN 0.325 nan 8.370 nan 0.000 0.421 111 L N -0.632 120.592 121.223 0.002 0.000 2.415 111 L HA 0.822 5.162 4.340 0.000 0.000 0.256 111 L C -0.553 176.301 176.870 -0.027 0.000 1.010 111 L CA -1.271 53.562 54.840 -0.011 0.000 0.826 111 L CB 2.109 44.162 42.059 -0.010 0.000 1.405 111 L HN 0.206 nan 8.230 nan 0.000 0.410 112 I N 0.803 121.341 120.570 -0.053 0.000 2.908 112 I HA 0.715 4.885 4.170 0.000 0.000 0.300 112 I C -1.518 174.523 176.117 -0.127 0.000 1.385 112 I CA -0.372 60.884 61.300 -0.073 0.000 1.004 112 I CB 2.473 40.439 38.000 -0.058 0.000 1.309 112 I HN 0.664 nan 8.210 nan 0.000 0.449 113 A N 5.412 128.126 122.820 -0.176 0.000 2.437 113 A HA 0.725 5.045 4.320 0.000 0.000 0.293 113 A C -1.307 176.019 177.584 -0.430 0.000 1.038 113 A CA -0.539 51.315 52.037 -0.306 0.000 0.708 113 A CB 1.502 20.283 19.000 -0.365 0.000 1.251 113 A HN 0.647 nan 8.150 nan 0.000 0.409 114 V N -0.102 119.564 119.914 -0.413 0.000 2.713 114 V HA 0.820 4.940 4.120 0.000 0.000 0.307 114 V C -0.844 174.861 176.094 -0.649 0.000 1.052 114 V CA -0.883 61.120 62.300 -0.494 0.000 0.967 114 V CB 0.986 32.645 31.823 -0.273 0.000 1.019 114 V HN 0.712 nan 8.190 nan 0.000 0.459 115 Y N 1.844 121.764 120.300 -0.634 0.000 2.409 115 Y HA 0.733 5.283 4.550 0.000 0.000 0.339 115 Y C -0.583 174.868 175.900 -0.747 0.000 1.033 115 Y CA -0.452 57.238 58.100 -0.684 0.000 1.094 115 Y CB 2.119 39.913 38.460 -1.109 0.000 1.210 115 Y HN 0.679 nan 8.280 nan 0.000 0.456 116 Y N 0.371 120.675 120.300 0.007 0.000 2.536 116 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 116 Y C -0.335 175.780 175.900 0.358 0.000 1.000 116 Y CA -0.867 57.313 58.100 0.134 0.000 1.051 116 Y CB 2.511 41.061 38.460 0.149 0.000 1.259 116 Y HN 0.446 nan 8.280 nan 0.000 0.468 117 S N 2.744 118.578 115.700 0.224 0.000 2.774 117 S HA 0.494 4.964 4.470 0.000 0.000 0.297 117 S C -1.719 172.734 174.600 -0.245 0.000 1.143 117 S CA -0.529 57.675 58.200 0.008 0.000 1.090 117 S CB -0.264 62.785 63.200 -0.251 0.000 1.019 117 S HN 0.446 nan 8.310 nan 0.000 0.482 118 F N 3.425 123.358 119.950 -0.029 0.000 2.351 118 F HA 0.416 4.943 4.527 0.000 0.000 0.362 118 F C 1.554 177.298 175.800 -0.093 0.000 1.131 118 F CA -0.427 57.519 58.000 -0.090 0.000 1.187 118 F CB 0.585 39.541 39.000 -0.073 0.000 1.434 118 F HN 0.840 nan 8.300 nan 0.000 0.553 119 G N 1.946 110.721 108.800 -0.041 0.000 2.385 119 G HA2 0.004 3.964 3.960 0.000 0.000 0.284 119 G HA3 0.004 3.964 3.960 0.000 0.000 0.284 119 G C 1.244 176.120 174.900 -0.039 0.000 0.899 119 G CA 0.732 45.797 45.100 -0.058 0.000 1.204 119 G HN 1.559 nan 8.290 nan 0.000 0.486 120 G N -1.354 107.416 108.800 -0.050 0.000 2.234 120 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 120 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 120 G C 0.578 175.481 174.900 0.005 0.000 0.987 120 G CA 0.357 45.432 45.100 -0.043 0.000 0.625 120 G HN 1.204 nan 8.290 nan 0.000 0.532 121 L N 1.586 122.841 121.223 0.054 0.000 2.369 121 L HA 0.439 4.780 4.340 0.000 0.000 0.279 121 L C 0.899 177.882 176.870 0.188 0.000 1.108 121 L CA -0.069 54.816 54.840 0.076 0.000 0.852 121 L CB 0.555 42.649 42.059 0.058 0.000 1.169 121 L HN 0.152 nan 8.230 nan 0.000 0.452 122 L N 4.748 126.062 121.223 0.151 0.000 2.358 122 L HA 0.661 5.001 4.340 0.000 0.000 0.268 122 L C -0.095 176.904 176.870 0.216 0.000 1.032 122 L CA -0.563 54.418 54.840 0.235 0.000 0.805 122 L CB 1.835 44.015 42.059 0.201 0.000 1.253 122 L HN 0.611 nan 8.230 nan 0.000 0.452 123 M N 1.950 121.719 119.600 0.282 0.000 2.322 123 M HA 0.467 4.947 4.480 0.000 0.000 0.286 123 M C -1.735 174.674 176.300 0.182 0.000 1.111 123 M CA -0.526 54.892 55.300 0.197 0.000 0.941 123 M CB 2.586 35.324 32.600 0.229 0.000 1.671 123 M HN 0.609 nan 8.290 nan 0.000 0.470 124 R N 3.699 124.246 120.500 0.079 0.000 2.562 124 R HA 0.820 5.160 4.340 0.000 0.000 0.298 124 R C -2.255 173.982 176.300 -0.105 0.000 0.961 124 R CA -0.677 55.404 56.100 -0.031 0.000 0.881 124 R CB 1.874 32.198 30.300 0.040 0.000 1.159 124 R HN 0.806 nan 8.270 nan 0.000 0.450 125 L N 2.701 123.801 121.223 -0.205 0.000 2.470 125 L HA 0.405 4.745 4.340 0.000 0.000 0.268 125 L C -1.430 175.314 176.870 -0.210 0.000 0.964 125 L CA -0.189 54.545 54.840 -0.176 0.000 0.839 125 L CB 2.049 43.993 42.059 -0.191 0.000 1.276 125 L HN 0.735 nan 8.230 nan 0.000 0.403 126 E N 3.324 123.443 120.200 -0.135 0.000 2.218 126 E HA 0.727 5.077 4.350 0.000 0.000 0.263 126 E C -0.733 175.809 176.600 -0.097 0.000 0.879 126 E CA -0.181 56.148 56.400 -0.119 0.000 0.762 126 E CB 1.446 31.106 29.700 -0.068 0.000 1.166 126 E HN 0.826 nan 8.360 nan 0.000 0.415 127 G N 2.929 111.649 108.800 -0.133 0.000 2.696 127 G HA2 0.098 4.058 3.960 0.000 0.000 0.151 127 G HA3 0.098 4.058 3.960 0.000 0.000 0.151 127 G C -0.218 174.617 174.900 -0.108 0.000 1.197 127 G CA -0.050 44.966 45.100 -0.139 0.000 1.053 127 G HN 0.473 nan 8.290 nan 0.000 0.546 128 N N -2.350 116.256 118.700 -0.157 0.000 1.944 128 N HA 0.029 4.769 4.740 0.000 0.000 0.255 128 N C 1.251 176.770 175.510 0.016 0.000 1.272 128 N CA 0.501 53.533 53.050 -0.031 0.000 0.783 128 N CB 0.106 38.636 38.487 0.073 0.000 1.379 128 N HN 0.490 nan 8.380 nan 0.000 0.517 129 Y N 0.121 120.453 120.300 0.054 0.000 2.529 129 Y HA 0.424 4.974 4.550 0.000 0.000 0.290 129 Y C 0.917 176.867 175.900 0.084 0.000 1.177 129 Y CA 0.061 58.201 58.100 0.067 0.000 1.305 129 Y CB -0.120 38.388 38.460 0.080 0.000 1.047 129 Y HN -0.183 nan 8.280 nan 0.000 0.522 130 R N 0.453 120.877 120.500 -0.127 0.000 2.426 130 R HA 0.120 4.460 4.340 0.000 0.000 0.263 130 R C 0.905 177.193 176.300 -0.019 0.000 0.961 130 R CA -0.097 55.965 56.100 -0.063 0.000 1.086 130 R CB -0.215 29.962 30.300 -0.205 0.000 1.186 130 R HN 0.277 nan 8.270 nan 0.000 0.537 131 N N 1.004 119.705 118.700 0.001 0.000 2.120 131 N HA -0.105 4.635 4.740 0.000 0.000 0.188 131 N C 1.288 176.801 175.510 0.005 0.000 1.024 131 N CA 1.306 54.354 53.050 -0.003 0.000 0.852 131 N CB 0.121 38.613 38.487 0.009 0.000 1.003 131 N HN 0.289 nan 8.380 nan 0.000 0.424 132 L N -0.680 120.564 121.223 0.036 0.000 2.607 132 L HA 0.226 4.566 4.340 0.000 0.000 0.228 132 L C 1.414 178.318 176.870 0.056 0.000 1.123 132 L CA 0.056 54.918 54.840 0.038 0.000 0.890 132 L CB -0.054 42.033 42.059 0.048 0.000 1.103 132 L HN 0.023 nan 8.230 nan 0.000 0.468 133 N N 0.106 118.850 118.700 0.073 0.000 2.652 133 N HA 0.056 4.796 4.740 0.000 0.000 0.226 133 N C 0.472 176.042 175.510 0.100 0.000 1.023 133 N CA 0.167 53.278 53.050 0.103 0.000 1.126 133 N CB 0.264 38.844 38.487 0.156 0.000 1.476 133 N HN 0.171 nan 8.380 nan 0.000 0.537 134 N N 2.866 121.624 118.700 0.097 0.000 2.484 134 N HA 0.001 4.741 4.740 0.000 0.000 0.295 134 N C 0.072 175.657 175.510 0.124 0.000 1.240 134 N CA 0.204 53.332 53.050 0.130 0.000 1.085 134 N CB -0.154 38.395 38.487 0.104 0.000 1.465 134 N HN 0.264 nan 8.380 nan 0.000 0.496 135 L N 1.719 123.012 121.223 0.116 0.000 2.444 135 L HA -0.053 4.287 4.340 0.000 0.000 0.251 135 L C 1.600 178.521 176.870 0.086 0.000 1.247 135 L CA 0.216 55.090 54.840 0.057 0.000 0.825 135 L CB 0.445 42.541 42.059 0.061 0.000 1.129 135 L HN 0.347 nan 8.230 nan 0.000 0.527 136 K N -0.090 120.282 120.400 -0.046 0.000 2.591 136 K HA 0.037 4.357 4.320 0.000 0.000 0.197 136 K C 0.079 176.786 176.600 0.178 0.000 1.026 136 K CA 0.113 56.360 56.287 -0.067 0.000 1.127 136 K CB -0.077 32.272 32.500 -0.251 0.000 0.871 136 K HN 0.387 nan 8.250 nan 0.000 0.507 137 Q N 0.826 120.722 119.800 0.159 0.000 2.180 137 Q HA 0.089 4.429 4.340 0.000 0.000 0.241 137 Q C 0.667 176.724 176.000 0.095 0.000 0.970 137 Q CA -0.414 55.459 55.803 0.116 0.000 0.919 137 Q CB 1.113 29.922 28.738 0.118 0.000 1.222 137 Q HN 0.128 nan 8.270 nan 0.000 0.482 138 E N 0.389 120.635 120.200 0.077 0.000 2.107 138 E HA -0.075 4.275 4.350 0.000 0.000 0.191 138 E C 0.127 176.758 176.600 0.051 0.000 0.982 138 E CA 0.347 56.772 56.400 0.042 0.000 0.809 138 E CB 0.042 29.779 29.700 0.061 0.000 0.756 138 E HN 0.462 nan 8.360 nan 0.000 0.459 139 N N 0.693 119.483 118.700 0.149 0.000 2.340 139 N HA 0.169 4.909 4.740 0.000 0.000 0.236 139 N C -0.520 175.109 175.510 0.197 0.000 1.296 139 N CA 0.839 54.040 53.050 0.252 0.000 0.896 139 N CB 0.916 39.570 38.487 0.279 0.000 1.127 139 N HN 0.097 nan 8.380 nan 0.000 0.442 140 A N 1.296 124.281 122.820 0.274 0.000 1.004 140 A HA 0.213 4.533 4.320 0.000 0.000 0.202 140 A C -1.786 175.931 177.584 0.222 0.000 0.826 140 A CA -0.714 51.470 52.037 0.246 0.000 0.508 140 A CB -1.024 18.097 19.000 0.202 0.000 0.551 140 A HN 0.465 nan 8.150 nan 0.000 0.325 141 Y N 1.025 121.452 120.300 0.212 0.000 2.565 141 Y HA 0.872 5.422 4.550 0.000 0.000 0.325 141 Y C 0.300 176.274 175.900 0.123 0.000 1.221 141 Y CA -1.021 57.232 58.100 0.255 0.000 1.316 141 Y CB 1.416 39.983 38.460 0.180 0.000 1.404 141 Y HN 1.111 nan 8.280 nan 0.000 0.527 142 L N 1.437 122.778 121.223 0.196 0.000 2.543 142 L HA 0.661 5.001 4.340 0.000 0.000 0.265 142 L C -2.372 174.429 176.870 -0.115 0.000 0.945 142 L CA -0.642 54.163 54.840 -0.058 0.000 0.869 142 L CB 1.426 43.294 42.059 -0.318 0.000 1.294 142 L HN 0.414 nan 8.230 nan 0.000 0.405 143 L N 6.179 127.271 121.223 -0.219 0.000 2.381 143 L HA 0.655 4.995 4.340 0.000 0.000 0.274 143 L C -0.623 176.073 176.870 -0.289 0.000 0.988 143 L CA -0.150 54.465 54.840 -0.375 0.000 0.824 143 L CB 1.879 43.384 42.059 -0.924 0.000 1.263 143 L HN 0.504 nan 8.230 nan 0.000 0.410 144 I N 3.608 124.100 120.570 -0.131 0.000 2.509 144 I HA 0.667 4.837 4.170 0.000 0.000 0.293 144 I C -0.432 175.670 176.117 -0.025 0.000 1.020 144 I CA -0.687 60.549 61.300 -0.107 0.000 1.088 144 I CB 2.009 39.796 38.000 -0.356 0.000 1.267 144 I HN 0.718 nan 8.210 nan 0.000 0.430 145 R N 5.354 125.904 120.500 0.082 0.000 2.698 145 R HA 0.747 5.087 4.340 0.000 0.000 0.275 145 R C -0.856 175.470 176.300 0.044 0.000 1.001 145 R CA -0.830 55.288 56.100 0.030 0.000 0.896 145 R CB 1.726 32.048 30.300 0.038 0.000 1.218 145 R HN 0.640 nan 8.270 nan 0.000 0.462 146 R N 0.000 120.545 120.500 0.076 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.176 56.100 0.127 0.000 0.921 146 R CB 0.000 30.336 30.300 0.060 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535