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 1r9t_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 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.215 58.200 0.024 0.000 1.107 2 S CB 0.000 63.211 63.200 0.017 0.000 0.593 3 N N 0.477 119.196 118.700 0.031 0.000 3.114 3 N HA 0.341 5.081 4.740 0.000 0.000 0.367 3 N C -1.590 173.958 175.510 0.063 0.000 1.251 3 N CA 0.211 53.287 53.050 0.043 0.000 0.849 3 N CB 0.020 38.537 38.487 0.050 0.000 2.130 3 N HN 0.508 nan 8.380 nan 0.000 0.361 4 T N 0.457 115.064 114.554 0.089 0.000 2.865 4 T HA 0.702 5.052 4.350 0.000 0.000 0.294 4 T C 0.075 174.867 174.700 0.152 0.000 1.119 4 T CA -0.353 61.822 62.100 0.125 0.000 1.007 4 T CB 1.549 70.491 68.868 0.123 0.000 1.225 4 T HN 0.342 nan 8.240 nan 0.000 0.515 5 L N 0.401 121.746 121.223 0.203 0.000 3.284 5 L HA 0.595 4.935 4.340 0.000 0.000 0.294 5 L C -0.821 176.274 176.870 0.375 0.000 1.183 5 L CA -0.005 54.982 54.840 0.245 0.000 1.056 5 L CB 0.917 43.115 42.059 0.233 0.000 1.513 5 L HN 0.614 nan 8.230 nan 0.000 0.601 6 F N -0.552 119.483 119.950 0.142 0.000 2.767 6 F HA 0.393 4.920 4.527 0.000 0.000 0.317 6 F C -2.312 173.576 175.800 0.146 0.000 1.119 6 F CA -0.932 57.160 58.000 0.153 0.000 0.971 6 F CB 1.084 40.181 39.000 0.162 0.000 1.251 6 F HN -0.229 nan 8.300 nan 0.000 0.450 7 D N 3.160 122.978 120.400 -0.970 0.000 2.655 7 D HA 0.477 5.117 4.640 0.000 0.000 0.229 7 D C -2.186 173.650 176.300 -0.774 0.000 1.229 7 D CA 0.168 53.854 54.000 -0.523 0.000 0.807 7 D CB 2.850 43.528 40.800 -0.204 0.000 1.514 7 D HN 0.744 nan 8.370 nan 0.000 0.444 8 D N 1.119 121.349 120.400 -0.282 0.000 2.926 8 D HA 0.225 4.865 4.640 0.000 0.000 0.272 8 D C -1.047 175.205 176.300 -0.080 0.000 1.172 8 D CA -0.423 53.419 54.000 -0.263 0.000 0.731 8 D CB 1.403 41.902 40.800 -0.500 0.000 1.282 8 D HN 0.326 nan 8.370 nan 0.000 0.430 9 I N 2.404 122.875 120.570 -0.165 0.000 2.331 9 I HA 0.335 4.506 4.170 0.000 0.000 0.292 9 I C -0.387 175.657 176.117 -0.122 0.000 0.998 9 I CA -0.294 60.984 61.300 -0.036 0.000 1.267 9 I CB 0.540 38.520 38.000 -0.034 0.000 1.386 9 I HN 0.173 nan 8.210 nan 0.000 0.476 10 F N 3.817 123.780 119.950 0.021 0.000 2.613 10 F HA 0.549 5.076 4.527 0.000 0.000 0.342 10 F C 0.051 175.862 175.800 0.019 0.000 1.066 10 F CA -0.778 57.239 58.000 0.028 0.000 1.002 10 F CB 1.151 40.172 39.000 0.034 0.000 1.319 10 F HN 0.284 nan 8.300 nan 0.000 0.495 11 Q N 0.836 120.815 119.800 0.298 0.000 2.323 11 Q HA 0.615 4.955 4.340 0.000 0.000 0.271 11 Q C -2.025 174.057 176.000 0.137 0.000 1.048 11 Q CA -0.783 55.120 55.803 0.167 0.000 0.792 11 Q CB 2.129 30.928 28.738 0.102 0.000 1.280 11 Q HN 0.526 nan 8.270 nan 0.000 0.441 12 V N 3.533 123.495 119.914 0.079 0.000 2.427 12 V HA 0.122 4.242 4.120 0.000 0.000 0.268 12 V C 0.994 177.100 176.094 0.021 0.000 1.046 12 V CA 0.335 62.653 62.300 0.030 0.000 0.970 12 V CB 0.517 32.333 31.823 -0.012 0.000 1.001 12 V HN 0.995 nan 8.190 nan 0.000 0.476 13 S N 3.316 119.027 115.700 0.019 0.000 2.317 13 S HA 0.055 4.525 4.470 0.000 0.000 0.212 13 S C 0.541 175.141 174.600 0.001 0.000 1.030 13 S CA 0.362 58.571 58.200 0.014 0.000 0.970 13 S CB 0.015 63.227 63.200 0.019 0.000 0.928 13 S HN 0.772 nan 8.310 nan 0.000 0.451 14 E N 0.403 120.599 120.200 -0.007 0.000 2.224 14 E HA 0.535 4.885 4.350 0.000 0.000 0.265 14 E C -2.000 174.583 176.600 -0.029 0.000 0.878 14 E CA -0.367 56.025 56.400 -0.014 0.000 0.759 14 E CB 2.708 32.403 29.700 -0.009 0.000 1.164 14 E HN 0.088 nan 8.360 nan 0.000 0.414 15 V N 3.971 123.864 119.914 -0.034 0.000 2.311 15 V HA 0.114 4.235 4.120 0.000 0.000 0.275 15 V C -0.888 175.187 176.094 -0.032 0.000 1.022 15 V CA -0.315 61.956 62.300 -0.049 0.000 0.830 15 V CB 1.298 33.088 31.823 -0.056 0.000 1.012 15 V HN 0.546 nan 8.190 nan 0.000 0.452 16 D N 8.340 128.726 120.400 -0.024 0.000 2.477 16 D HA 0.364 5.004 4.640 0.000 0.000 0.239 16 D C -2.057 174.256 176.300 0.020 0.000 1.102 16 D CA -1.783 52.214 54.000 -0.005 0.000 0.901 16 D CB 1.456 42.252 40.800 -0.006 0.000 1.026 16 D HN 0.345 nan 8.370 nan 0.000 0.515 17 P HA 0.168 nan 4.420 nan 0.000 0.264 17 P C 0.572 177.885 177.300 0.023 0.000 1.537 17 P CA -0.321 62.807 63.100 0.045 0.000 1.189 17 P CB 0.290 32.008 31.700 0.031 0.000 1.687 18 G N 3.776 112.603 108.800 0.045 0.000 3.392 18 G HA2 -0.004 3.956 3.960 0.000 0.000 0.247 18 G HA3 -0.004 3.956 3.960 0.000 0.000 0.247 18 G C 0.298 175.012 174.900 -0.310 0.000 1.161 18 G CA -0.371 44.677 45.100 -0.086 0.000 1.739 18 G HN 0.362 nan 8.290 nan 0.000 0.619 19 R N -0.711 119.680 120.500 -0.182 0.000 2.388 19 R HA -0.142 4.198 4.340 0.000 0.000 0.344 19 R C -1.459 174.752 176.300 -0.149 0.000 1.043 19 R CA 0.259 56.235 56.100 -0.206 0.000 0.776 19 R CB -2.595 27.541 30.300 -0.272 0.000 2.324 19 R HN 0.723 nan 8.270 nan 0.000 0.479 20 Y N 1.357 121.650 120.300 -0.013 0.000 2.051 20 Y HA 0.013 4.564 4.550 0.000 0.000 0.311 20 Y C 0.477 176.371 175.900 -0.011 0.000 1.253 20 Y CA -0.914 57.179 58.100 -0.012 0.000 1.608 20 Y CB 0.878 39.330 38.460 -0.013 0.000 1.293 20 Y HN 0.347 nan 8.280 nan 0.000 0.374 21 N N 2.982 121.742 118.700 0.100 0.000 2.295 21 N HA 0.111 4.851 4.740 0.000 0.000 0.221 21 N C 0.040 175.557 175.510 0.013 0.000 1.129 21 N CA 0.055 53.134 53.050 0.049 0.000 0.836 21 N CB 0.549 39.056 38.487 0.034 0.000 1.040 21 N HN 0.546 nan 8.380 nan 0.000 0.494 22 K N 0.665 121.054 120.400 -0.019 0.000 2.860 22 K HA 0.324 4.644 4.320 0.000 0.000 0.204 22 K C -1.117 175.437 176.600 -0.077 0.000 1.127 22 K CA -0.025 56.235 56.287 -0.046 0.000 1.050 22 K CB 1.325 33.793 32.500 -0.054 0.000 0.745 22 K HN -0.168 nan 8.250 nan 0.000 0.459 23 V N 0.270 120.144 119.914 -0.068 0.000 2.946 23 V HA 0.109 4.229 4.120 0.000 0.000 0.258 23 V C -1.467 174.618 176.094 -0.015 0.000 1.726 23 V CA -1.061 61.194 62.300 -0.075 0.000 0.940 23 V CB 1.855 33.570 31.823 -0.180 0.000 1.309 23 V HN 0.222 nan 8.190 nan 0.000 0.458 24 C N 4.034 123.323 119.300 -0.019 0.000 2.446 24 C HA 0.705 5.166 4.460 0.000 0.000 0.329 24 C C 0.079 175.045 174.990 -0.040 0.000 1.166 24 C CA -0.897 58.110 59.018 -0.018 0.000 1.341 24 C CB 1.550 29.255 27.740 -0.059 0.000 1.970 24 C HN 1.030 nan 8.230 nan 0.000 0.452 25 R N 2.178 122.674 120.500 -0.007 0.000 2.428 25 R HA 0.842 5.182 4.340 0.000 0.000 0.294 25 R C -1.492 174.784 176.300 -0.041 0.000 1.000 25 R CA -0.246 55.841 56.100 -0.021 0.000 0.960 25 R CB 0.711 31.017 30.300 0.010 0.000 1.076 25 R HN 0.558 nan 8.270 nan 0.000 0.475 26 I N 1.869 122.399 120.570 -0.066 0.000 2.498 26 I HA 0.255 4.425 4.170 0.000 0.000 0.290 26 I C -0.986 175.086 176.117 -0.074 0.000 1.032 26 I CA -0.474 60.778 61.300 -0.080 0.000 1.073 26 I CB 2.341 40.265 38.000 -0.126 0.000 1.251 26 I HN 0.724 nan 8.210 nan 0.000 0.426 27 E N 4.478 124.647 120.200 -0.052 0.000 2.186 27 E HA 0.808 5.158 4.350 0.000 0.000 0.255 27 E C -1.226 175.359 176.600 -0.024 0.000 0.881 27 E CA -0.388 55.992 56.400 -0.033 0.000 0.752 27 E CB 1.545 31.240 29.700 -0.008 0.000 1.176 27 E HN 0.640 nan 8.360 nan 0.000 0.421 28 A N 2.163 124.964 122.820 -0.031 0.000 2.475 28 A HA 0.894 5.214 4.320 0.000 0.000 0.301 28 A C -1.149 176.507 177.584 0.120 0.000 1.059 28 A CA -0.533 51.518 52.037 0.022 0.000 0.710 28 A CB 1.635 20.624 19.000 -0.018 0.000 1.288 28 A HN 0.573 nan 8.150 nan 0.000 0.408 29 A N 0.402 123.368 122.820 0.243 0.000 2.337 29 A HA 0.727 5.047 4.320 0.000 0.000 0.331 29 A C 0.392 178.235 177.584 0.432 0.000 1.137 29 A CA -0.331 51.939 52.037 0.388 0.000 0.807 29 A CB 0.922 20.032 19.000 0.183 0.000 1.250 29 A HN 1.467 nan 8.150 nan 0.000 0.468 30 S N 1.566 117.407 115.700 0.235 0.000 2.589 30 S HA 0.233 4.703 4.470 0.000 0.000 0.306 30 S C 0.821 175.304 174.600 -0.195 0.000 1.221 30 S CA 0.197 58.144 58.200 -0.423 0.000 1.159 30 S CB -0.851 62.230 63.200 -0.197 0.000 0.990 30 S HN 0.783 nan 8.310 nan 0.000 0.514 31 T N 4.629 119.078 114.554 -0.175 0.000 2.732 31 T HA 0.478 4.828 4.350 0.000 0.000 0.287 31 T C 1.092 175.721 174.700 -0.117 0.000 0.993 31 T CA -0.181 61.867 62.100 -0.086 0.000 0.966 31 T CB 0.326 69.163 68.868 -0.051 0.000 1.047 31 T HN 0.820 nan 8.240 nan 0.000 0.527 32 T N -0.198 114.309 114.554 -0.079 0.000 14.223 32 T HA -0.209 4.141 4.350 0.000 0.000 0.419 32 T C -0.348 174.326 174.700 -0.043 0.000 1.441 32 T CA 0.143 62.196 62.100 -0.079 0.000 2.330 32 T CB -1.215 67.580 68.868 -0.121 0.000 2.755 32 T HN 0.794 nan 8.240 nan 0.000 0.202 33 Q N 2.509 122.289 119.800 -0.033 0.000 2.300 33 Q HA 0.187 4.527 4.340 0.000 0.000 0.262 33 Q C 0.096 176.126 176.000 0.049 0.000 1.109 33 Q CA -0.084 55.732 55.803 0.023 0.000 0.905 33 Q CB 0.221 29.001 28.738 0.070 0.000 1.280 33 Q HN 0.435 nan 8.270 nan 0.000 0.426 34 D N 2.208 122.631 120.400 0.038 0.000 2.371 34 D HA -0.101 4.539 4.640 0.000 0.000 0.234 34 D C 0.768 177.102 176.300 0.056 0.000 1.049 34 D CA 0.774 54.798 54.000 0.039 0.000 0.907 34 D CB 0.344 41.158 40.800 0.022 0.000 0.891 34 D HN 0.635 nan 8.370 nan 0.000 0.531 35 Q N -0.132 119.716 119.800 0.080 0.000 2.201 35 Q HA 0.181 4.521 4.340 0.000 0.000 0.217 35 Q C 0.410 176.465 176.000 0.093 0.000 0.860 35 Q CA -0.235 55.619 55.803 0.084 0.000 0.984 35 Q CB 0.133 28.930 28.738 0.098 0.000 1.095 35 Q HN 0.138 nan 8.270 nan 0.000 0.477 36 C N 0.810 120.174 119.300 0.106 0.000 2.782 36 C HA 0.770 5.230 4.460 0.000 0.000 0.328 36 C C -1.429 173.694 174.990 0.222 0.000 1.145 36 C CA -0.378 58.725 59.018 0.142 0.000 1.358 36 C CB 1.578 29.419 27.740 0.169 0.000 1.841 36 C HN 0.644 nan 8.230 nan 0.000 0.477 37 K N 3.332 123.868 120.400 0.226 0.000 2.428 37 K HA 0.930 5.251 4.320 0.000 0.000 0.279 37 K C -1.949 174.726 176.600 0.125 0.000 1.041 37 K CA -0.861 55.571 56.287 0.242 0.000 0.887 37 K CB 1.661 34.255 32.500 0.156 0.000 1.535 37 K HN 0.758 nan 8.250 nan 0.000 0.417 38 L N 0.355 121.602 121.223 0.040 0.000 2.735 38 L HA 0.338 4.678 4.340 0.000 0.000 0.258 38 L C -2.022 174.781 176.870 -0.111 0.000 0.920 38 L CA 0.226 55.006 54.840 -0.099 0.000 0.958 38 L CB 2.495 44.318 42.059 -0.393 0.000 1.499 38 L HN 0.846 nan 8.230 nan 0.000 0.441 39 T N 4.366 118.877 114.554 -0.072 0.000 2.791 39 T HA 0.741 5.091 4.350 0.000 0.000 0.288 39 T C -0.984 173.692 174.700 -0.041 0.000 0.999 39 T CA -0.421 61.654 62.100 -0.041 0.000 0.952 39 T CB 1.469 70.344 68.868 0.011 0.000 0.938 39 T HN 0.334 nan 8.240 nan 0.000 0.444 40 L N 3.049 124.222 121.223 -0.083 0.000 2.381 40 L HA 0.509 4.849 4.340 0.000 0.000 0.274 40 L C -0.725 176.094 176.870 -0.085 0.000 0.988 40 L CA -0.579 54.196 54.840 -0.109 0.000 0.824 40 L CB 1.719 43.652 42.059 -0.211 0.000 1.263 40 L HN 0.585 nan 8.230 nan 0.000 0.410 41 D N 4.054 124.431 120.400 -0.038 0.000 2.255 41 D HA 0.535 5.175 4.640 0.000 0.000 0.249 41 D C -0.632 175.640 176.300 -0.047 0.000 1.078 41 D CA 0.186 54.175 54.000 -0.019 0.000 0.896 41 D CB 1.733 42.554 40.800 0.035 0.000 1.194 41 D HN 0.135 nan 8.370 nan 0.000 0.429 42 I N 2.706 123.254 120.570 -0.036 0.000 2.686 42 I HA -0.028 4.142 4.170 0.000 0.000 0.280 42 I C -0.240 175.929 176.117 0.086 0.000 1.322 42 I CA -0.808 60.495 61.300 0.006 0.000 1.107 42 I CB 0.907 38.732 38.000 -0.291 0.000 1.366 42 I HN 0.264 nan 8.210 nan 0.000 0.443 43 N N 5.023 123.847 118.700 0.207 0.000 2.754 43 N HA -0.105 4.635 4.740 0.000 0.000 0.277 43 N C 0.721 176.309 175.510 0.129 0.000 1.204 43 N CA 0.405 53.553 53.050 0.163 0.000 0.982 43 N CB 0.280 38.854 38.487 0.146 0.000 1.143 43 N HN 0.364 nan 8.380 nan 0.000 0.578 44 V N 1.250 121.170 119.914 0.009 0.000 3.451 44 V HA -0.014 4.106 4.120 0.000 0.000 0.332 44 V C 1.650 177.733 176.094 -0.018 0.000 1.198 44 V CA 0.630 62.900 62.300 -0.049 0.000 1.317 44 V CB -0.420 31.349 31.823 -0.091 0.000 1.117 44 V HN 0.531 nan 8.190 nan 0.000 0.421 45 E N -0.309 119.906 120.200 0.026 0.000 2.475 45 E HA 0.136 4.486 4.350 0.000 0.000 0.205 45 E C 1.805 178.443 176.600 0.063 0.000 0.822 45 E CA -0.082 56.335 56.400 0.029 0.000 1.240 45 E CB 0.410 30.119 29.700 0.016 0.000 1.222 45 E HN 0.519 nan 8.360 nan 0.000 0.581 46 L N 0.727 122.002 121.223 0.088 0.000 2.376 46 L HA 0.057 4.397 4.340 0.000 0.000 0.219 46 L C 0.412 177.449 176.870 0.278 0.000 1.133 46 L CA 0.562 55.476 54.840 0.124 0.000 0.816 46 L CB 0.250 42.350 42.059 0.068 0.000 0.933 46 L HN 0.166 nan 8.230 nan 0.000 0.449 47 F N -0.067 119.973 119.950 0.149 0.000 3.271 47 F HA 0.419 4.946 4.527 0.000 0.000 0.432 47 F C -2.793 173.068 175.800 0.103 0.000 1.038 47 F CA -2.519 55.589 58.000 0.180 0.000 1.301 47 F CB -0.346 38.895 39.000 0.401 0.000 2.756 47 F HN -0.233 nan 8.300 nan 0.000 0.651 48 P HA 0.240 nan 4.420 nan 0.000 0.272 48 P C -0.878 176.138 177.300 -0.474 0.000 1.225 48 P CA 0.437 63.415 63.100 -0.204 0.000 0.800 48 P CB 0.778 32.471 31.700 -0.011 0.000 0.894 49 V N -0.625 119.106 119.914 -0.306 0.000 3.279 49 V HA 0.687 4.807 4.120 0.000 0.000 0.281 49 V C -0.644 175.365 176.094 -0.142 0.000 1.601 49 V CA 0.114 62.253 62.300 -0.269 0.000 1.044 49 V CB 1.886 33.465 31.823 -0.406 0.000 1.205 49 V HN 0.800 nan 8.190 nan 0.000 0.464 50 A N 1.241 124.010 122.820 -0.086 0.000 2.809 50 A HA 0.976 5.296 4.320 0.000 0.000 0.310 50 A C -0.123 177.441 177.584 -0.033 0.000 1.138 50 A CA -0.078 51.925 52.037 -0.057 0.000 0.610 50 A CB 0.437 19.416 19.000 -0.035 0.000 1.432 50 A HN 2.473 nan 8.150 nan 0.000 0.597 51 A N 0.212 123.019 122.820 -0.022 0.000 2.610 51 A HA 0.313 4.633 4.320 0.000 0.000 0.250 51 A C 0.688 178.274 177.584 0.002 0.000 0.978 51 A CA 1.500 53.532 52.037 -0.009 0.000 0.827 51 A CB -0.705 18.293 19.000 -0.004 0.000 0.867 51 A HN 1.411 nan 8.150 nan 0.000 0.495 52 Q N 0.544 120.349 119.800 0.007 0.000 2.434 52 Q HA -0.186 4.154 4.340 0.000 0.000 0.366 52 Q C -0.853 175.159 176.000 0.021 0.000 1.398 52 Q CA 1.401 57.214 55.803 0.017 0.000 1.074 52 Q CB -0.713 28.034 28.738 0.013 0.000 1.236 52 Q HN 0.859 nan 8.270 nan 0.000 0.329 53 D N -0.088 120.327 120.400 0.026 0.000 2.457 53 D HA 0.469 5.110 4.640 0.000 0.000 0.240 53 D C -0.442 175.891 176.300 0.055 0.000 1.041 53 D CA -0.211 53.809 54.000 0.033 0.000 0.861 53 D CB 1.470 42.279 40.800 0.015 0.000 1.394 53 D HN 0.277 nan 8.370 nan 0.000 0.473 54 S N 1.413 117.151 115.700 0.064 0.000 2.472 54 S HA 0.885 5.355 4.470 0.000 0.000 0.303 54 S C -0.503 174.156 174.600 0.098 0.000 1.099 54 S CA -0.737 57.513 58.200 0.082 0.000 1.077 54 S CB 0.965 64.203 63.200 0.064 0.000 1.031 54 S HN 0.372 nan 8.310 nan 0.000 0.487 55 L N 1.363 122.665 121.223 0.132 0.000 2.540 55 L HA 0.687 5.027 4.340 0.000 0.000 0.256 55 L C -0.472 176.508 176.870 0.183 0.000 1.001 55 L CA -0.806 54.115 54.840 0.134 0.000 0.843 55 L CB 2.419 44.542 42.059 0.106 0.000 1.436 55 L HN 0.664 nan 8.230 nan 0.000 0.410 56 T N 0.325 114.952 114.554 0.121 0.000 2.907 56 T HA 0.864 5.214 4.350 0.000 0.000 0.290 56 T C -1.063 173.659 174.700 0.037 0.000 1.066 56 T CA -0.608 61.560 62.100 0.113 0.000 1.012 56 T CB 2.699 71.607 68.868 0.066 0.000 1.184 56 T HN 0.340 nan 8.240 nan 0.000 0.522 57 V N 0.776 120.703 119.914 0.023 0.000 3.108 57 V HA 0.652 4.772 4.120 0.000 0.000 0.287 57 V C -0.818 175.264 176.094 -0.020 0.000 1.436 57 V CA -0.813 61.467 62.300 -0.032 0.000 1.001 57 V CB 2.517 34.479 31.823 0.232 0.000 1.141 57 V HN 1.062 nan 8.190 nan 0.000 0.443 58 T N 2.961 117.454 114.554 -0.101 0.000 2.812 58 T HA 0.639 4.989 4.350 0.000 0.000 0.294 58 T C 0.136 174.949 174.700 0.187 0.000 1.159 58 T CA -0.430 61.730 62.100 0.100 0.000 1.008 58 T CB 2.075 70.973 68.868 0.050 0.000 1.289 58 T HN 0.383 nan 8.240 nan 0.000 0.514 59 I N 0.059 120.802 120.570 0.288 0.000 3.393 59 I HA 0.530 4.701 4.170 0.000 0.000 0.250 59 I C 1.163 177.415 176.117 0.226 0.000 1.122 59 I CA 0.695 62.125 61.300 0.217 0.000 1.484 59 I CB -1.056 37.047 38.000 0.173 0.000 1.468 59 I HN 0.947 nan 8.210 nan 0.000 0.461 60 A N 1.151 124.100 122.820 0.215 0.000 2.528 60 A HA -0.066 4.254 4.320 0.000 0.000 0.683 60 A C 0.348 178.056 177.584 0.207 0.000 0.213 60 A CA 0.354 52.493 52.037 0.171 0.000 0.072 60 A CB -1.506 17.559 19.000 0.109 0.000 3.954 60 A HN 0.598 nan 8.150 nan 0.000 0.547 61 S N -0.768 114.998 115.700 0.111 0.000 2.885 61 S HA 0.531 5.001 4.470 0.000 0.000 0.238 61 S C 0.020 174.616 174.600 -0.006 0.000 0.766 61 S CA 0.606 58.894 58.200 0.148 0.000 1.089 61 S CB -0.477 62.823 63.200 0.168 0.000 1.396 61 S HN 2.238 nan 8.310 nan 0.000 0.509 62 S N 1.028 116.561 115.700 -0.277 0.000 3.379 62 S HA 0.766 5.236 4.470 0.000 0.000 0.273 62 S C 0.225 174.573 174.600 -0.420 0.000 1.027 62 S CA -1.162 56.860 58.200 -0.297 0.000 1.098 62 S CB -0.185 62.878 63.200 -0.227 0.000 1.317 62 S HN 0.273 nan 8.310 nan 0.000 0.715 77 R N 1.074 121.608 120.500 0.057 0.000 2.222 77 R HA -0.083 4.257 4.340 0.000 0.000 0.320 77 R C 0.807 177.157 176.300 0.084 0.000 0.978 77 R CA 0.808 56.941 56.100 0.055 0.000 1.007 77 R CB -0.664 29.656 30.300 0.034 0.000 0.758 77 R HN 0.776 nan 8.270 nan 0.000 0.424 78 S N -0.291 115.457 115.700 0.081 0.000 2.525 78 S HA -0.149 4.322 4.470 0.000 0.000 0.282 78 S C -0.247 174.453 174.600 0.168 0.000 1.324 78 S CA 0.007 58.284 58.200 0.130 0.000 1.025 78 S CB 0.309 63.565 63.200 0.093 0.000 0.820 78 S HN 0.537 nan 8.310 nan 0.000 0.514 79 W N 3.765 125.062 121.300 -0.006 0.000 2.387 79 W HA 0.402 5.062 4.660 -0.000 0.000 0.310 79 W C 0.634 177.152 176.519 -0.003 0.000 1.181 79 W CA -1.192 56.149 57.345 -0.007 0.000 1.333 79 W CB 0.317 29.773 29.460 -0.006 0.000 1.286 79 W HN 0.657 nan 8.180 nan 0.000 0.455 80 R N 5.119 125.263 120.500 -0.593 0.000 2.568 80 R HA 0.520 4.860 4.340 0.000 0.000 0.206 80 R C -2.053 173.517 176.300 -1.218 0.000 1.178 80 R CA -0.962 54.823 56.100 -0.526 0.000 1.040 80 R CB -0.350 29.736 30.300 -0.357 0.000 1.562 80 R HN 0.276 nan 8.270 nan 0.000 0.512 81 P HA 0.325 nan 4.420 nan 0.000 0.311 81 P C -2.527 174.559 177.300 -0.357 0.000 0.874 81 P CA -0.436 62.075 63.100 -0.982 0.000 0.581 81 P CB -0.623 30.580 31.700 -0.830 0.000 1.431 82 P HA -0.018 nan 4.420 nan 0.000 0.277 82 P C -0.113 177.120 177.300 -0.111 0.000 1.388 82 P CA 0.850 63.878 63.100 -0.119 0.000 1.019 82 P CB -0.295 31.355 31.700 -0.084 0.000 1.111 83 Q N -3.907 115.850 119.800 -0.073 0.000 2.452 83 Q HA -0.101 4.239 4.340 0.000 0.000 0.254 83 Q C 0.195 176.166 176.000 -0.048 0.000 0.752 83 Q CA 0.651 56.420 55.803 -0.056 0.000 1.215 83 Q CB -2.071 26.630 28.738 -0.063 0.000 1.200 83 Q HN 0.523 nan 8.270 nan 0.000 0.757 84 A N -1.226 121.566 122.820 -0.046 0.000 2.377 84 A HA 0.456 4.776 4.320 0.000 0.000 0.209 84 A C 1.413 178.983 177.584 -0.024 0.000 1.359 84 A CA 0.637 52.651 52.037 -0.038 0.000 1.026 84 A CB 0.382 19.349 19.000 -0.055 0.000 1.224 84 A HN 0.367 nan 8.150 nan 0.000 0.528 85 G N -0.246 108.541 108.800 -0.021 0.000 3.186 85 G HA2 0.266 4.226 3.960 0.000 0.000 0.214 85 G HA3 0.266 4.226 3.960 0.000 0.000 0.214 85 G C -0.111 174.778 174.900 -0.019 0.000 1.222 85 G CA 0.888 45.979 45.100 -0.016 0.000 0.921 85 G HN 0.349 nan 8.290 nan 0.000 0.504 86 D N -0.844 119.542 120.400 -0.024 0.000 2.945 86 D HA 0.304 4.945 4.640 0.000 0.000 0.340 86 D C 0.362 176.646 176.300 -0.028 0.000 1.240 86 D CA -0.385 53.600 54.000 -0.024 0.000 0.749 86 D CB 0.365 41.151 40.800 -0.024 0.000 1.217 86 D HN 0.090 nan 8.370 nan 0.000 0.514 87 R N -0.586 119.898 120.500 -0.026 0.000 2.733 87 R HA 0.404 4.744 4.340 0.000 0.000 0.272 87 R C -0.555 175.729 176.300 -0.027 0.000 1.029 87 R CA -0.908 55.176 56.100 -0.027 0.000 0.888 87 R CB 1.222 31.503 30.300 -0.031 0.000 1.251 87 R HN 0.161 nan 8.270 nan 0.000 0.464 88 S N 0.874 116.557 115.700 -0.028 0.000 2.554 88 S HA 0.185 4.655 4.470 0.000 0.000 0.290 88 S C -0.140 174.443 174.600 -0.028 0.000 1.309 88 S CA -0.044 58.137 58.200 -0.032 0.000 1.047 88 S CB -0.005 63.177 63.200 -0.030 0.000 0.828 88 S HN 0.397 nan 8.310 nan 0.000 0.509 89 L N -0.149 121.052 121.223 -0.037 0.000 3.305 89 L HA 0.310 4.650 4.340 0.000 0.000 0.215 89 L C 0.819 177.659 176.870 -0.049 0.000 1.032 89 L CA -0.255 54.570 54.840 -0.024 0.000 1.264 89 L CB -0.742 41.308 42.059 -0.014 0.000 1.536 89 L HN 0.766 nan 8.230 nan 0.000 0.685 90 A N 0.268 123.051 122.820 -0.062 0.000 2.322 90 A HA -0.248 4.072 4.320 0.000 0.000 0.218 90 A C 1.606 179.100 177.584 -0.151 0.000 1.201 90 A CA 1.634 53.607 52.037 -0.108 0.000 0.685 90 A CB -0.632 18.329 19.000 -0.066 0.000 0.785 90 A HN 0.943 nan 8.150 nan 0.000 0.500 91 D N 0.437 120.807 120.400 -0.050 0.000 2.734 91 D HA -0.122 4.518 4.640 0.000 0.000 0.237 91 D C -0.208 176.031 176.300 -0.102 0.000 1.278 91 D CA 1.133 55.110 54.000 -0.039 0.000 1.178 91 D CB -1.127 39.676 40.800 0.005 0.000 1.131 91 D HN 0.559 nan 8.370 nan 0.000 0.454 92 D N -1.048 119.205 120.400 -0.243 0.000 2.328 92 D HA 0.032 4.672 4.640 0.000 0.000 0.226 92 D C -0.068 176.179 176.300 -0.088 0.000 1.066 92 D CA -0.010 53.883 54.000 -0.178 0.000 0.861 92 D CB -0.198 40.454 40.800 -0.248 0.000 0.912 92 D HN 0.489 nan 8.370 nan 0.000 0.521 93 Y N 1.243 121.538 120.300 -0.007 0.000 2.301 93 Y HA 0.084 4.634 4.550 0.000 0.000 0.325 93 Y C 1.366 177.228 175.900 -0.064 0.000 1.203 93 Y CA -1.089 56.998 58.100 -0.021 0.000 1.255 93 Y CB 1.182 39.651 38.460 0.014 0.000 1.232 93 Y HN -0.118 nan 8.280 nan 0.000 0.501 94 D N 1.468 121.879 120.400 0.018 0.000 2.092 94 D HA -0.203 4.437 4.640 0.000 0.000 0.203 94 D C 0.040 176.267 176.300 -0.121 0.000 0.978 94 D CA 1.085 55.004 54.000 -0.135 0.000 0.861 94 D CB -0.539 40.084 40.800 -0.296 0.000 1.005 94 D HN 0.520 nan 8.370 nan 0.000 0.450 95 Y N 0.707 120.769 120.300 -0.397 0.000 2.301 95 Y HA 0.384 4.935 4.550 0.000 0.000 0.325 95 Y C -0.866 175.016 175.900 -0.031 0.000 1.203 95 Y CA -0.605 57.414 58.100 -0.136 0.000 1.255 95 Y CB 1.093 39.582 38.460 0.049 0.000 1.232 95 Y HN -0.271 nan 8.280 nan 0.000 0.501 96 V N 7.281 127.244 119.914 0.082 0.000 2.777 96 V HA 0.350 4.471 4.120 0.000 0.000 0.306 96 V C -0.632 175.494 176.094 0.053 0.000 1.112 96 V CA -0.753 61.627 62.300 0.133 0.000 0.917 96 V CB 1.785 33.720 31.823 0.187 0.000 1.018 96 V HN 0.912 nan 8.190 nan 0.000 0.426 97 M N 3.836 123.485 119.600 0.082 0.000 2.745 97 M HA 0.677 5.157 4.480 0.000 0.000 0.290 97 M C -1.546 174.996 176.300 0.403 0.000 1.262 97 M CA -0.992 54.388 55.300 0.134 0.000 0.795 97 M CB 2.384 34.963 32.600 -0.035 0.000 1.758 97 M HN 0.603 nan 8.290 nan 0.000 0.461 98 Y N 0.080 120.532 120.300 0.254 0.000 2.346 98 Y HA 0.734 5.284 4.550 0.000 0.000 0.332 98 Y C -0.607 175.040 175.900 -0.423 0.000 0.985 98 Y CA -0.763 57.238 58.100 -0.165 0.000 1.112 98 Y CB 1.653 39.683 38.460 -0.715 0.000 1.170 98 Y HN 0.744 nan 8.280 nan 0.000 0.447 99 G N 2.845 110.724 108.800 -1.535 0.000 2.462 99 G HA2 0.498 4.458 3.960 0.000 0.000 0.319 99 G HA3 0.498 4.458 3.960 0.000 0.000 0.319 99 G C -0.967 173.403 174.900 -0.883 0.000 1.171 99 G CA -0.665 43.574 45.100 -1.435 0.000 0.920 99 G HN 0.593 nan 8.290 nan 0.000 0.499 100 T N -0.126 114.120 114.554 -0.512 0.000 2.895 100 T HA 0.643 4.994 4.350 0.000 0.000 0.283 100 T C 0.111 174.738 174.700 -0.123 0.000 1.014 100 T CA 0.032 61.985 62.100 -0.246 0.000 1.037 100 T CB 1.460 70.256 68.868 -0.120 0.000 1.006 100 T HN 0.861 nan 8.240 nan 0.000 0.468 101 A N 1.898 124.747 122.820 0.048 0.000 2.355 101 A HA 0.733 5.053 4.320 0.000 0.000 0.324 101 A C -0.372 177.261 177.584 0.082 0.000 1.117 101 A CA -0.714 51.377 52.037 0.090 0.000 0.785 101 A CB 0.747 19.648 19.000 -0.166 0.000 1.254 101 A HN 1.100 nan 8.150 nan 0.000 0.453 102 Y N -0.520 119.603 120.300 -0.296 0.000 2.460 102 Y HA 0.534 5.084 4.550 0.000 0.000 0.276 102 Y C 0.059 175.794 175.900 -0.274 0.000 1.119 102 Y CA -0.275 57.691 58.100 -0.223 0.000 1.181 102 Y CB 0.581 38.960 38.460 -0.134 0.000 1.304 102 Y HN 0.394 nan 8.280 nan 0.000 0.536 103 K N 1.203 120.981 120.400 -1.036 0.000 2.468 103 K HA 0.401 4.721 4.320 0.000 0.000 0.252 103 K C -2.139 173.805 176.600 -1.094 0.000 0.932 103 K CA -0.831 55.043 56.287 -0.689 0.000 0.794 103 K CB 2.179 34.613 32.500 -0.109 0.000 1.241 103 K HN 0.038 nan 8.250 nan 0.000 0.428 104 F N 1.891 121.682 119.950 -0.266 0.000 2.308 104 F HA 0.289 4.816 4.527 0.000 0.000 0.370 104 F C 0.443 176.119 175.800 -0.206 0.000 1.100 104 F CA -0.589 57.250 58.000 -0.268 0.000 1.108 104 F CB 1.157 40.052 39.000 -0.174 0.000 1.293 104 F HN 0.276 nan 8.300 nan 0.000 0.478 105 E N 2.351 122.436 120.200 -0.191 0.000 2.166 105 E HA 0.173 4.523 4.350 0.000 0.000 0.275 105 E C -0.677 175.880 176.600 -0.072 0.000 0.941 105 E CA -0.644 55.697 56.400 -0.098 0.000 0.784 105 E CB 1.193 30.817 29.700 -0.127 0.000 1.115 105 E HN 0.541 nan 8.360 nan 0.000 0.399 106 E N 3.247 123.434 120.200 -0.022 0.000 2.003 106 E HA 0.054 4.404 4.350 0.000 0.000 0.279 106 E C 0.688 177.277 176.600 -0.019 0.000 1.132 106 E CA -0.243 56.145 56.400 -0.019 0.000 0.888 106 E CB 0.871 30.569 29.700 -0.004 0.000 1.056 106 E HN 0.362 nan 8.360 nan 0.000 0.399 107 V N 2.736 122.632 119.914 -0.029 0.000 3.078 107 V HA -0.181 3.940 4.120 0.000 0.000 0.265 107 V C 0.427 176.518 176.094 -0.005 0.000 1.122 107 V CA 1.093 63.384 62.300 -0.016 0.000 1.141 107 V CB -1.577 30.233 31.823 -0.021 0.000 0.735 107 V HN 0.898 nan 8.190 nan 0.000 0.498 108 S N -1.707 113.988 115.700 -0.007 0.000 3.600 108 S HA 0.029 4.499 4.470 0.000 0.000 0.733 108 S C -0.715 173.885 174.600 0.000 0.000 0.915 108 S CA -0.259 57.940 58.200 -0.002 0.000 1.145 108 S CB -0.446 62.755 63.200 0.002 0.000 0.714 108 S HN 0.662 nan 8.310 nan 0.000 0.365 109 K N 0.040 120.442 120.400 0.003 0.000 10.719 109 K HA 0.001 4.321 4.320 0.000 0.000 1.185 109 K C 0.377 176.982 176.600 0.008 0.000 2.116 109 K CA 0.378 56.669 56.287 0.008 0.000 0.712 109 K CB -1.267 31.239 32.500 0.009 0.000 1.316 109 K HN 1.672 nan 8.250 nan 0.000 0.443 110 D N -0.017 120.392 120.400 0.016 0.000 7.852 110 D HA -0.274 4.366 4.640 0.000 0.000 0.201 110 D C -0.184 176.131 176.300 0.025 0.000 2.208 110 D CA 2.387 56.401 54.000 0.024 0.000 0.351 110 D CB -0.110 40.704 40.800 0.023 0.000 0.285 110 D HN 0.317 nan 8.370 nan 0.000 1.096 111 L N -0.083 121.144 121.223 0.008 0.000 2.372 111 L HA 0.583 4.923 4.340 0.000 0.000 0.274 111 L C -0.639 176.208 176.870 -0.038 0.000 0.988 111 L CA -0.884 53.950 54.840 -0.009 0.000 0.833 111 L CB 1.623 43.680 42.059 -0.004 0.000 1.236 111 L HN 0.020 nan 8.230 nan 0.000 0.410 112 I N 2.814 123.343 120.570 -0.069 0.000 2.498 112 I HA 0.539 4.709 4.170 0.000 0.000 0.290 112 I C 0.034 176.052 176.117 -0.166 0.000 1.032 112 I CA -0.210 61.029 61.300 -0.103 0.000 1.073 112 I CB 2.226 40.181 38.000 -0.076 0.000 1.251 112 I HN 0.604 nan 8.210 nan 0.000 0.426 113 A N 6.056 128.742 122.820 -0.224 0.000 2.304 113 A HA 0.786 5.106 4.320 0.000 0.000 0.301 113 A C -0.481 176.769 177.584 -0.556 0.000 1.132 113 A CA -0.442 51.370 52.037 -0.376 0.000 0.819 113 A CB 1.047 19.762 19.000 -0.476 0.000 1.094 113 A HN 0.636 nan 8.150 nan 0.000 0.492 114 V N -0.648 118.888 119.914 -0.629 0.000 2.919 114 V HA 0.787 4.907 4.120 0.000 0.000 0.316 114 V C -1.180 174.372 176.094 -0.904 0.000 1.077 114 V CA -0.859 60.929 62.300 -0.852 0.000 0.977 114 V CB 1.416 32.741 31.823 -0.829 0.000 1.039 114 V HN 0.760 nan 8.190 nan 0.000 0.441 115 Y N 2.101 121.885 120.300 -0.859 0.000 2.402 115 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 115 Y C -0.915 174.638 175.900 -0.579 0.000 1.009 115 Y CA -0.560 57.069 58.100 -0.785 0.000 1.278 115 Y CB 1.656 39.379 38.460 -1.228 0.000 1.105 115 Y HN 0.666 nan 8.280 nan 0.000 0.476 116 Y N 1.162 121.559 120.300 0.162 0.000 2.377 116 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 116 Y C 0.273 176.285 175.900 0.187 0.000 1.011 116 Y CA -0.840 57.323 58.100 0.104 0.000 1.093 116 Y CB 2.132 40.661 38.460 0.116 0.000 1.201 116 Y HN 0.353 nan 8.280 nan 0.000 0.455 117 S N 4.073 119.782 115.700 0.015 0.000 2.498 117 S HA 0.425 4.895 4.470 0.000 0.000 0.324 117 S C -1.093 173.199 174.600 -0.513 0.000 1.071 117 S CA -0.654 57.410 58.200 -0.226 0.000 1.113 117 S CB -0.143 62.828 63.200 -0.381 0.000 0.976 117 S HN 0.477 nan 8.310 nan 0.000 0.462 118 F N 3.219 123.116 119.950 -0.088 0.000 2.467 118 F HA 0.340 4.867 4.527 0.000 0.000 0.349 118 F C 1.525 177.261 175.800 -0.106 0.000 1.182 118 F CA -0.745 57.185 58.000 -0.117 0.000 1.279 118 F CB 0.105 39.067 39.000 -0.064 0.000 1.626 118 F HN 0.767 nan 8.300 nan 0.000 0.596 119 G N 1.612 110.353 108.800 -0.099 0.000 2.142 119 G HA2 -0.031 3.929 3.960 0.000 0.000 0.255 119 G HA3 -0.031 3.929 3.960 0.000 0.000 0.255 119 G C 1.263 176.128 174.900 -0.058 0.000 0.803 119 G CA 0.442 45.482 45.100 -0.099 0.000 1.195 119 G HN 1.426 nan 8.290 nan 0.000 0.366 120 G N -0.044 108.705 108.800 -0.085 0.000 2.256 120 G HA2 -0.330 3.630 3.960 0.000 0.000 0.279 120 G HA3 -0.330 3.630 3.960 0.000 0.000 0.279 120 G C 0.705 175.613 174.900 0.013 0.000 0.998 120 G CA 0.778 45.848 45.100 -0.050 0.000 0.720 120 G HN 1.235 nan 8.290 nan 0.000 0.521 121 L N -0.082 121.182 121.223 0.068 0.000 2.410 121 L HA 0.385 4.725 4.340 0.000 0.000 0.273 121 L C 1.139 178.119 176.870 0.182 0.000 1.152 121 L CA -0.406 54.492 54.840 0.098 0.000 0.855 121 L CB 0.769 42.899 42.059 0.118 0.000 1.129 121 L HN 0.052 nan 8.230 nan 0.000 0.463 122 L N 3.702 125.010 121.223 0.141 0.000 2.360 122 L HA 0.518 4.858 4.340 0.000 0.000 0.271 122 L C -0.167 176.855 176.870 0.254 0.000 1.057 122 L CA -0.416 54.538 54.840 0.190 0.000 0.803 122 L CB 1.897 44.029 42.059 0.121 0.000 1.207 122 L HN 0.637 nan 8.230 nan 0.000 0.445 123 M N 3.666 123.481 119.600 0.358 0.000 2.253 123 M HA 0.367 4.847 4.480 0.000 0.000 0.314 123 M C -0.898 175.587 176.300 0.307 0.000 1.019 123 M CA -0.465 55.050 55.300 0.358 0.000 0.932 123 M CB 1.437 34.383 32.600 0.577 0.000 1.606 123 M HN 0.423 nan 8.290 nan 0.000 0.430 124 R N 5.050 125.666 120.500 0.193 0.000 2.287 124 R HA 0.499 4.839 4.340 0.000 0.000 0.316 124 R C -2.144 174.135 176.300 -0.034 0.000 1.050 124 R CA -0.566 55.606 56.100 0.120 0.000 0.983 124 R CB 0.783 31.176 30.300 0.155 0.000 1.140 124 R HN 0.635 nan 8.270 nan 0.000 0.528 125 L N 3.331 124.456 121.223 -0.164 0.000 2.333 125 L HA 0.465 4.805 4.340 0.000 0.000 0.280 125 L C -0.639 176.095 176.870 -0.226 0.000 1.004 125 L CA -0.298 54.439 54.840 -0.171 0.000 0.820 125 L CB 1.677 43.623 42.059 -0.188 0.000 1.247 125 L HN 0.612 nan 8.230 nan 0.000 0.416 126 E N 3.081 123.205 120.200 -0.127 0.000 2.292 126 E HA 0.729 5.079 4.350 0.000 0.000 0.272 126 E C -1.074 175.481 176.600 -0.076 0.000 0.881 126 E CA -0.318 56.005 56.400 -0.128 0.000 0.754 126 E CB 2.298 31.942 29.700 -0.092 0.000 1.201 126 E HN 0.723 nan 8.360 nan 0.000 0.425 127 G N 2.451 111.171 108.800 -0.135 0.000 2.393 127 G HA2 0.054 4.014 3.960 0.000 0.000 0.264 127 G HA3 0.054 4.014 3.960 0.000 0.000 0.264 127 G C -0.763 174.037 174.900 -0.166 0.000 1.221 127 G CA -0.258 44.761 45.100 -0.134 0.000 0.912 127 G HN 0.446 nan 8.290 nan 0.000 0.483 128 N N -0.764 117.903 118.700 -0.054 0.000 2.305 128 N HA 0.209 4.950 4.740 0.000 0.000 0.248 128 N C 0.495 176.054 175.510 0.081 0.000 1.290 128 N CA 0.104 53.151 53.050 -0.005 0.000 0.873 128 N CB 0.456 38.991 38.487 0.080 0.000 1.261 128 N HN 0.605 nan 8.380 nan 0.000 0.504 129 Y N -1.239 119.105 120.300 0.074 0.000 2.701 129 Y HA 0.477 5.027 4.550 0.000 0.000 0.275 129 Y C 0.961 176.926 175.900 0.108 0.000 1.133 129 Y CA -0.306 57.843 58.100 0.082 0.000 1.241 129 Y CB -0.476 38.031 38.460 0.078 0.000 1.389 129 Y HN -0.244 nan 8.280 nan 0.000 0.486 130 R N 2.685 123.265 120.500 0.134 0.000 0.989 130 R HA -0.187 4.153 4.340 0.000 0.000 0.157 130 R C 0.121 176.414 176.300 -0.012 0.000 0.439 130 R CA 0.723 56.819 56.100 -0.007 0.000 0.330 130 R CB -0.822 29.281 30.300 -0.330 0.000 1.761 130 R HN 0.567 nan 8.270 nan 0.000 0.594 131 N N -0.704 118.030 118.700 0.056 0.000 3.419 131 N HA 0.066 4.807 4.740 0.000 0.000 0.224 131 N C 0.939 176.471 175.510 0.036 0.000 1.114 131 N CA 0.107 53.173 53.050 0.027 0.000 1.144 131 N CB 0.009 38.520 38.487 0.041 0.000 1.459 131 N HN 0.064 nan 8.380 nan 0.000 0.632 132 L N 1.576 122.834 121.223 0.059 0.000 2.784 132 L HA 0.086 4.426 4.340 0.000 0.000 0.247 132 L C 0.768 177.684 176.870 0.076 0.000 1.162 132 L CA 0.665 55.536 54.840 0.053 0.000 0.881 132 L CB -0.387 41.707 42.059 0.058 0.000 1.032 132 L HN 0.167 nan 8.230 nan 0.000 0.446 133 N N -0.664 118.092 118.700 0.094 0.000 2.082 133 N HA 0.080 4.820 4.740 0.000 0.000 0.228 133 N C -0.262 175.342 175.510 0.156 0.000 1.341 133 N CA 0.154 53.286 53.050 0.136 0.000 0.873 133 N CB 0.785 39.389 38.487 0.195 0.000 1.137 133 N HN 0.128 nan 8.380 nan 0.000 0.505 134 N N 1.037 119.821 118.700 0.141 0.000 2.839 134 N HA 0.236 4.976 4.740 0.000 0.000 0.230 134 N C 0.187 175.810 175.510 0.190 0.000 1.388 134 N CA -0.132 53.038 53.050 0.201 0.000 0.747 134 N CB 0.816 39.383 38.487 0.133 0.000 1.411 134 N HN 0.014 nan 8.380 nan 0.000 0.556 135 L N 1.321 122.648 121.223 0.173 0.000 2.258 135 L HA 0.030 4.370 4.340 0.000 0.000 0.187 135 L C 0.921 177.879 176.870 0.147 0.000 1.058 135 L CA 1.283 56.181 54.840 0.098 0.000 2.348 135 L CB 0.261 42.364 42.059 0.074 0.000 2.204 135 L HN 0.364 nan 8.230 nan 0.000 0.828 136 K N -1.551 118.917 120.400 0.113 0.000 2.609 136 K HA 0.242 4.562 4.320 0.000 0.000 0.195 136 K C -0.579 176.231 176.600 0.350 0.000 1.144 136 K CA -0.119 56.220 56.287 0.088 0.000 1.084 136 K CB 1.042 33.351 32.500 -0.317 0.000 0.877 136 K HN 0.258 nan 8.250 nan 0.000 0.540 137 Q N 0.657 120.622 119.800 0.276 0.000 2.416 137 Q HA 0.207 4.547 4.340 0.000 0.000 0.279 137 Q C 0.443 176.569 176.000 0.210 0.000 1.101 137 Q CA -0.554 55.369 55.803 0.199 0.000 0.830 137 Q CB 1.595 30.432 28.738 0.165 0.000 1.402 137 Q HN -0.042 nan 8.270 nan 0.000 0.445 138 E N 0.904 121.199 120.200 0.158 0.000 2.045 138 E HA -0.215 4.135 4.350 0.000 0.000 0.212 138 E C -0.098 176.572 176.600 0.116 0.000 1.039 138 E CA 1.262 57.731 56.400 0.115 0.000 0.860 138 E CB -0.215 29.573 29.700 0.147 0.000 0.776 138 E HN 0.585 nan 8.360 nan 0.000 0.467 139 N N 0.265 119.127 118.700 0.269 0.000 2.237 139 N HA 0.035 4.775 4.740 0.000 0.000 0.245 139 N C -0.517 175.142 175.510 0.248 0.000 1.239 139 N CA 1.194 54.503 53.050 0.432 0.000 0.842 139 N CB 0.565 39.268 38.487 0.359 0.000 1.089 139 N HN 0.225 nan 8.380 nan 0.000 0.454 140 A N 2.433 125.424 122.820 0.284 0.000 2.458 140 A HA 0.328 4.648 4.320 0.000 0.000 0.304 140 A C -1.378 176.439 177.584 0.388 0.000 1.026 140 A CA -0.731 51.428 52.037 0.203 0.000 1.021 140 A CB -0.009 18.918 19.000 -0.121 0.000 1.479 140 A HN 0.448 nan 8.150 nan 0.000 0.385 141 Y N 1.111 121.567 120.300 0.259 0.000 2.540 141 Y HA 0.868 5.418 4.550 0.000 0.000 0.371 141 Y C 0.400 176.444 175.900 0.240 0.000 1.337 141 Y CA -1.179 57.126 58.100 0.342 0.000 1.590 141 Y CB 0.461 39.109 38.460 0.312 0.000 1.676 141 Y HN 1.094 nan 8.280 nan 0.000 0.614 142 L N 0.065 121.548 121.223 0.434 0.000 2.672 142 L HA 0.661 5.001 4.340 0.000 0.000 0.256 142 L C -2.464 174.466 176.870 0.100 0.000 0.946 142 L CA -0.873 54.063 54.840 0.160 0.000 0.889 142 L CB 1.628 43.666 42.059 -0.035 0.000 1.441 142 L HN 0.340 nan 8.230 nan 0.000 0.418 143 L N 4.600 125.795 121.223 -0.048 0.000 2.439 143 L HA 0.674 5.014 4.340 0.000 0.000 0.270 143 L C -0.704 175.914 176.870 -0.419 0.000 0.972 143 L CA -0.357 54.373 54.840 -0.183 0.000 0.836 143 L CB 1.736 43.705 42.059 -0.151 0.000 1.255 143 L HN 0.486 nan 8.230 nan 0.000 0.404 144 I N 2.936 123.405 120.570 -0.168 0.000 2.392 144 I HA 0.672 4.842 4.170 0.000 0.000 0.295 144 I C -0.027 176.005 176.117 -0.141 0.000 0.985 144 I CA -0.618 60.581 61.300 -0.168 0.000 1.221 144 I CB 1.720 39.682 38.000 -0.064 0.000 1.366 144 I HN 0.747 nan 8.210 nan 0.000 0.467 145 R N 6.514 126.960 120.500 -0.090 0.000 2.514 145 R HA 0.748 5.088 4.340 0.000 0.000 0.296 145 R C -0.868 175.458 176.300 0.043 0.000 1.012 145 R CA -0.585 55.519 56.100 0.006 0.000 0.897 145 R CB 1.599 32.052 30.300 0.255 0.000 1.184 145 R HN 0.746 nan 8.270 nan 0.000 0.440 146 R N 0.000 120.500 120.500 0.001 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.126 56.100 0.044 0.000 0.921 146 R CB 0.000 30.336 30.300 0.059 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535