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 3hoy_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 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.223 58.200 0.039 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 N N 0.771 119.502 118.700 0.051 0.000 3.633 3 N HA 0.627 5.367 4.740 0.000 0.000 0.344 3 N C -1.053 174.497 175.510 0.066 0.000 1.627 3 N CA -0.470 52.611 53.050 0.052 0.000 0.754 3 N CB 1.261 39.781 38.487 0.055 0.000 2.450 3 N HN 0.602 nan 8.380 nan 0.000 0.592 4 T N 0.497 115.095 114.554 0.075 0.000 2.907 4 T HA 0.625 4.975 4.350 0.000 0.000 0.290 4 T C 0.712 175.483 174.700 0.118 0.000 1.066 4 T CA -0.419 61.737 62.100 0.093 0.000 1.012 4 T CB 1.670 70.587 68.868 0.082 0.000 1.184 4 T HN 0.282 nan 8.240 nan 0.000 0.522 5 L N -0.410 120.906 121.223 0.154 0.000 3.076 5 L HA 0.558 4.898 4.340 0.000 0.000 0.271 5 L C -0.645 176.408 176.870 0.306 0.000 1.152 5 L CA 0.067 55.028 54.840 0.201 0.000 0.996 5 L CB 0.790 42.974 42.059 0.207 0.000 1.453 5 L HN 0.522 nan 8.230 nan 0.000 0.571 6 F N 0.059 120.057 119.950 0.079 0.000 2.708 6 F HA 0.526 5.053 4.527 0.000 0.000 0.309 6 F C -2.124 173.725 175.800 0.082 0.000 1.120 6 F CA -0.786 57.270 58.000 0.093 0.000 0.978 6 F CB 1.794 40.860 39.000 0.109 0.000 1.283 6 F HN -0.251 nan 8.300 nan 0.000 0.439 7 D N 3.326 123.448 120.400 -0.462 0.000 2.803 7 D HA 0.458 5.098 4.640 0.000 0.000 0.218 7 D C -2.003 174.055 176.300 -0.403 0.000 1.245 7 D CA 0.190 54.077 54.000 -0.189 0.000 0.821 7 D CB 2.508 43.248 40.800 -0.099 0.000 1.626 7 D HN 0.689 nan 8.370 nan 0.000 0.487 8 D N 1.033 121.415 120.400 -0.029 0.000 2.918 8 D HA 0.392 5.032 4.640 0.000 0.000 0.342 8 D C -1.481 174.890 176.300 0.119 0.000 1.403 8 D CA -0.276 53.676 54.000 -0.080 0.000 0.776 8 D CB 0.630 41.299 40.800 -0.218 0.000 1.365 8 D HN 0.366 nan 8.370 nan 0.000 0.468 9 I N 1.181 121.729 120.570 -0.037 0.000 2.569 9 I HA 0.474 4.644 4.170 0.000 0.000 0.290 9 I C -0.942 175.185 176.117 0.016 0.000 1.088 9 I CA -0.658 60.718 61.300 0.127 0.000 1.047 9 I CB 1.620 39.648 38.000 0.046 0.000 1.237 9 I HN 0.159 nan 8.210 nan 0.000 0.421 10 F N 2.911 122.908 119.950 0.078 0.000 2.598 10 F HA 0.553 5.080 4.527 0.000 0.000 0.327 10 F C 0.036 175.871 175.800 0.059 0.000 1.057 10 F CA -0.844 57.199 58.000 0.070 0.000 0.957 10 F CB 1.433 40.480 39.000 0.078 0.000 1.278 10 F HN 0.320 nan 8.300 nan 0.000 0.484 11 Q N 1.152 121.096 119.800 0.240 0.000 2.327 11 Q HA 0.485 4.825 4.340 0.000 0.000 0.270 11 Q C -1.533 174.548 176.000 0.134 0.000 1.022 11 Q CA -0.670 55.221 55.803 0.146 0.000 0.773 11 Q CB 2.012 30.805 28.738 0.091 0.000 1.251 11 Q HN 0.573 nan 8.270 nan 0.000 0.457 12 V N 4.147 124.124 119.914 0.104 0.000 2.416 12 V HA -0.084 4.036 4.120 0.000 0.000 0.267 12 V C 1.430 177.557 176.094 0.056 0.000 1.007 12 V CA 0.995 63.339 62.300 0.073 0.000 1.102 12 V CB 0.182 32.031 31.823 0.043 0.000 1.035 12 V HN 0.959 nan 8.190 nan 0.000 0.473 13 S N 3.022 118.758 115.700 0.059 0.000 2.419 13 S HA -0.077 4.393 4.470 0.000 0.000 0.233 13 S C 0.589 175.209 174.600 0.032 0.000 1.016 13 S CA 0.954 59.181 58.200 0.046 0.000 0.974 13 S CB 0.127 63.356 63.200 0.048 0.000 0.786 13 S HN 0.869 nan 8.310 nan 0.000 0.492 14 E N -0.902 119.315 120.200 0.029 0.000 2.470 14 E HA 0.370 4.720 4.350 0.000 0.000 0.287 14 E C -2.062 174.546 176.600 0.015 0.000 1.126 14 E CA -0.535 55.877 56.400 0.020 0.000 0.902 14 E CB 1.394 31.106 29.700 0.020 0.000 1.196 14 E HN 0.054 nan 8.360 nan 0.000 0.430 15 V N 2.078 121.997 119.914 0.008 0.000 2.732 15 V HA 0.671 4.791 4.120 0.000 0.000 0.310 15 V C -0.494 175.608 176.094 0.015 0.000 1.053 15 V CA -0.448 61.855 62.300 0.005 0.000 0.957 15 V CB 1.774 33.590 31.823 -0.011 0.000 1.018 15 V HN 0.741 nan 8.190 nan 0.000 0.452 16 D N 2.949 123.365 120.400 0.027 0.000 2.927 16 D HA 0.573 5.213 4.640 0.000 0.000 0.219 16 D C -3.146 173.194 176.300 0.066 0.000 1.248 16 D CA -1.161 52.861 54.000 0.037 0.000 0.861 16 D CB 3.377 44.198 40.800 0.036 0.000 1.677 16 D HN 0.386 nan 8.370 nan 0.000 0.511 17 P HA 0.340 nan 4.420 nan 0.000 0.181 17 P C -0.161 177.162 177.300 0.039 0.000 1.874 17 P CA -0.448 62.716 63.100 0.106 0.000 1.310 17 P CB 1.024 32.779 31.700 0.092 0.000 1.629 18 G N 3.369 112.158 108.800 -0.019 0.000 2.778 18 G HA2 0.073 4.033 3.960 0.000 0.000 0.287 18 G HA3 0.073 4.033 3.960 0.000 0.000 0.287 18 G C 0.488 175.211 174.900 -0.295 0.000 0.747 18 G CA -0.199 44.823 45.100 -0.130 0.000 1.961 18 G HN 0.333 nan 8.290 nan 0.000 0.539 19 R N 0.187 120.585 120.500 -0.171 0.000 3.184 19 R HA -0.161 4.179 4.340 0.000 0.000 0.257 19 R C -1.092 175.102 176.300 -0.176 0.000 0.999 19 R CA 0.635 56.630 56.100 -0.176 0.000 0.670 19 R CB -2.461 27.699 30.300 -0.234 0.000 1.197 19 R HN 0.817 nan 8.270 nan 0.000 0.419 20 Y N -0.097 120.205 120.300 0.003 0.000 2.512 20 Y HA 0.166 4.716 4.550 -0.000 0.000 0.326 20 Y C 1.228 177.130 175.900 0.003 0.000 1.008 20 Y CA -0.880 57.223 58.100 0.005 0.000 1.139 20 Y CB 0.658 39.124 38.460 0.009 0.000 1.137 20 Y HN 0.071 nan 8.280 nan 0.000 0.630 21 N N 1.045 119.844 118.700 0.165 0.000 2.313 21 N HA -0.226 4.514 4.740 0.000 0.000 0.196 21 N C 0.741 176.285 175.510 0.055 0.000 0.995 21 N CA 1.702 54.803 53.050 0.085 0.000 0.899 21 N CB 0.127 38.652 38.487 0.063 0.000 0.977 21 N HN 0.570 nan 8.380 nan 0.000 0.451 22 K N -0.435 119.994 120.400 0.047 0.000 2.520 22 K HA 0.277 4.597 4.320 0.000 0.000 0.206 22 K C -0.755 175.833 176.600 -0.019 0.000 1.122 22 K CA -0.004 56.286 56.287 0.005 0.000 1.045 22 K CB 1.801 34.295 32.500 -0.009 0.000 0.932 22 K HN -0.161 nan 8.250 nan 0.000 0.571 23 V N 0.694 120.599 119.914 -0.016 0.000 2.888 23 V HA 0.334 4.454 4.120 0.000 0.000 0.309 23 V C -1.080 175.031 176.094 0.028 0.000 1.114 23 V CA -0.911 61.359 62.300 -0.050 0.000 0.940 23 V CB 2.224 33.914 31.823 -0.221 0.000 1.021 23 V HN 0.116 nan 8.190 nan 0.000 0.426 24 C N 3.725 123.046 119.300 0.035 0.000 2.547 24 C HA 0.629 5.089 4.460 0.000 0.000 0.313 24 C C 0.003 175.028 174.990 0.060 0.000 1.191 24 C CA -0.828 58.230 59.018 0.066 0.000 1.474 24 C CB 1.872 29.633 27.740 0.035 0.000 2.081 24 C HN 0.980 nan 8.230 nan 0.000 0.476 25 R N 3.269 123.817 120.500 0.079 0.000 2.265 25 R HA 0.768 5.108 4.340 0.000 0.000 0.319 25 R C -1.041 175.282 176.300 0.040 0.000 1.006 25 R CA -0.206 55.932 56.100 0.064 0.000 0.880 25 R CB 0.651 31.003 30.300 0.086 0.000 1.077 25 R HN 0.834 nan 8.270 nan 0.000 0.454 26 I N 2.243 122.824 120.570 0.019 0.000 2.957 26 I HA 0.379 4.549 4.170 0.000 0.000 0.310 26 I C -0.958 175.157 176.117 -0.004 0.000 1.063 26 I CA -0.818 60.484 61.300 0.005 0.000 1.033 26 I CB 2.192 40.185 38.000 -0.011 0.000 1.230 26 I HN 0.713 nan 8.210 nan 0.000 0.447 27 E N 4.215 124.417 120.200 0.004 0.000 2.274 27 E HA 0.649 4.999 4.350 0.000 0.000 0.269 27 E C -1.589 175.031 176.600 0.034 0.000 0.891 27 E CA -0.691 55.714 56.400 0.009 0.000 0.784 27 E CB 2.160 31.872 29.700 0.020 0.000 1.225 27 E HN 0.625 nan 8.360 nan 0.000 0.412 28 A N 1.736 124.588 122.820 0.053 0.000 2.485 28 A HA 0.936 5.256 4.320 0.000 0.000 0.292 28 A C -1.263 176.470 177.584 0.249 0.000 1.147 28 A CA -0.502 51.617 52.037 0.137 0.000 0.750 28 A CB 1.707 20.803 19.000 0.159 0.000 1.331 28 A HN 0.567 nan 8.150 nan 0.000 0.419 29 A N 0.039 123.016 122.820 0.261 0.000 2.340 29 A HA 0.749 5.069 4.320 0.000 0.000 0.331 29 A C 0.340 178.023 177.584 0.165 0.000 1.140 29 A CA -0.009 52.166 52.037 0.230 0.000 0.801 29 A CB 0.973 20.040 19.000 0.111 0.000 1.234 29 A HN 1.677 nan 8.150 nan 0.000 0.469 30 S N 0.040 115.709 115.700 -0.052 0.000 2.576 30 S HA 0.329 4.799 4.470 0.000 0.000 0.276 30 S C 0.360 174.820 174.600 -0.234 0.000 1.339 30 S CA 0.163 58.081 58.200 -0.471 0.000 1.039 30 S CB 0.177 63.108 63.200 -0.448 0.000 0.902 30 S HN 0.659 nan 8.310 nan 0.000 0.516 31 T N 4.717 119.113 114.554 -0.263 0.000 3.243 31 T HA 0.422 4.772 4.350 0.000 0.000 0.245 31 T C 0.129 174.738 174.700 -0.150 0.000 1.263 31 T CA -0.402 61.615 62.100 -0.139 0.000 1.228 31 T CB -0.151 68.664 68.868 -0.088 0.000 1.097 31 T HN 0.724 nan 8.240 nan 0.000 0.628 32 T N -0.229 114.231 114.554 -0.157 0.000 3.325 32 T HA 0.084 4.434 4.350 0.000 0.000 0.079 32 T C -0.574 174.061 174.700 -0.108 0.000 0.561 32 T CA -0.704 61.309 62.100 -0.146 0.000 0.570 32 T CB -0.076 68.665 68.868 -0.212 0.000 1.087 32 T HN 0.187 nan 8.240 nan 0.000 0.209 33 Q N 2.550 122.280 119.800 -0.117 0.000 2.333 33 Q HA 0.069 4.409 4.340 0.000 0.000 0.299 33 Q C 0.184 176.189 176.000 0.008 0.000 1.067 33 Q CA 0.876 56.672 55.803 -0.013 0.000 0.943 33 Q CB 0.287 29.091 28.738 0.110 0.000 1.233 33 Q HN 0.444 nan 8.270 nan 0.000 0.401 34 D N 2.454 122.873 120.400 0.032 0.000 2.346 34 D HA -0.061 4.579 4.640 0.000 0.000 0.206 34 D C 0.415 176.745 176.300 0.050 0.000 1.001 34 D CA 0.547 54.564 54.000 0.028 0.000 0.871 34 D CB 0.400 41.213 40.800 0.021 0.000 0.943 34 D HN 0.634 nan 8.370 nan 0.000 0.518 35 Q N -0.101 119.746 119.800 0.077 0.000 2.356 35 Q HA 0.125 4.465 4.340 0.000 0.000 0.205 35 Q C 0.661 176.723 176.000 0.103 0.000 0.901 35 Q CA -0.014 55.835 55.803 0.077 0.000 0.938 35 Q CB 0.558 29.337 28.738 0.068 0.000 1.081 35 Q HN 0.032 nan 8.270 nan 0.000 0.517 36 C N 2.878 122.269 119.300 0.152 0.000 2.289 36 C HA 0.306 4.766 4.460 0.000 0.000 0.340 36 C C -0.118 175.008 174.990 0.227 0.000 1.152 36 C CA -0.486 58.666 59.018 0.223 0.000 1.650 36 C CB -1.008 26.921 27.740 0.313 0.000 2.203 36 C HN 0.287 nan 8.230 nan 0.000 0.511 37 K N 3.726 124.245 120.400 0.197 0.000 2.211 37 K HA 0.834 5.154 4.320 0.000 0.000 0.237 37 K C -1.185 175.526 176.600 0.186 0.000 1.002 37 K CA -0.815 55.584 56.287 0.187 0.000 0.885 37 K CB 1.596 34.143 32.500 0.079 0.000 1.136 37 K HN 0.441 nan 8.250 nan 0.000 0.448 38 L N 0.092 121.372 121.223 0.095 0.000 2.472 38 L HA 0.401 4.741 4.340 0.000 0.000 0.260 38 L C -1.658 175.159 176.870 -0.089 0.000 0.963 38 L CA 0.039 54.826 54.840 -0.088 0.000 0.829 38 L CB 2.547 44.374 42.059 -0.387 0.000 1.348 38 L HN 0.679 nan 8.230 nan 0.000 0.408 39 T N 4.508 118.996 114.554 -0.109 0.000 2.879 39 T HA 0.799 5.149 4.350 0.000 0.000 0.290 39 T C -1.394 173.273 174.700 -0.055 0.000 0.993 39 T CA -0.409 61.658 62.100 -0.056 0.000 0.975 39 T CB 1.552 70.405 68.868 -0.026 0.000 0.981 39 T HN 0.549 nan 8.240 nan 0.000 0.439 40 L N 2.160 123.364 121.223 -0.031 0.000 2.549 40 L HA 0.483 4.823 4.340 0.000 0.000 0.259 40 L C -1.801 175.081 176.870 0.020 0.000 0.934 40 L CA -0.439 54.395 54.840 -0.011 0.000 0.865 40 L CB 2.193 44.200 42.059 -0.087 0.000 1.352 40 L HN 0.535 nan 8.230 nan 0.000 0.410 41 D N 4.609 125.046 120.400 0.062 0.000 2.277 41 D HA 0.516 5.156 4.640 0.000 0.000 0.249 41 D C -0.678 175.664 176.300 0.070 0.000 1.134 41 D CA 0.359 54.398 54.000 0.065 0.000 0.863 41 D CB 1.828 42.672 40.800 0.073 0.000 1.143 41 D HN 0.314 nan 8.370 nan 0.000 0.458 42 I N 2.252 122.875 120.570 0.089 0.000 2.498 42 I HA 0.058 4.228 4.170 0.000 0.000 0.290 42 I C 0.331 176.555 176.117 0.179 0.000 1.032 42 I CA -0.717 60.709 61.300 0.210 0.000 1.073 42 I CB 1.770 39.901 38.000 0.219 0.000 1.251 42 I HN 0.141 nan 8.210 nan 0.000 0.426 43 N N 6.115 124.954 118.700 0.231 0.000 2.406 43 N HA 0.029 4.769 4.740 0.000 0.000 0.269 43 N C -0.125 175.379 175.510 -0.010 0.000 1.210 43 N CA 0.134 53.208 53.050 0.041 0.000 0.966 43 N CB 0.793 39.258 38.487 -0.036 0.000 1.293 43 N HN 0.401 nan 8.380 nan 0.000 0.491 44 V N 3.507 123.413 119.914 -0.013 0.000 3.226 44 V HA 0.063 4.183 4.120 0.000 0.000 0.385 44 V C 1.484 177.549 176.094 -0.047 0.000 1.268 44 V CA 0.302 62.570 62.300 -0.053 0.000 1.443 44 V CB -0.793 30.997 31.823 -0.055 0.000 1.290 44 V HN 0.688 nan 8.190 nan 0.000 0.490 45 E N -0.069 120.104 120.200 -0.045 0.000 2.399 45 E HA 0.174 4.524 4.350 0.000 0.000 0.206 45 E C 1.720 178.300 176.600 -0.032 0.000 0.812 45 E CA -0.021 56.360 56.400 -0.032 0.000 1.138 45 E CB 0.382 30.065 29.700 -0.029 0.000 1.140 45 E HN 0.542 nan 8.360 nan 0.000 0.536 46 L N 0.502 121.686 121.223 -0.065 0.000 2.509 46 L HA 0.198 4.538 4.340 0.000 0.000 0.222 46 L C -0.082 176.788 176.870 0.000 0.000 1.123 46 L CA 0.221 55.012 54.840 -0.082 0.000 0.856 46 L CB 0.527 42.473 42.059 -0.189 0.000 0.985 46 L HN 0.119 nan 8.230 nan 0.000 0.456 47 F N 0.531 120.369 119.950 -0.186 0.000 3.588 47 F HA 0.405 4.932 4.527 -0.000 0.000 0.396 47 F C -2.956 172.833 175.800 -0.018 0.000 1.213 47 F CA -2.604 55.332 58.000 -0.106 0.000 1.387 47 F CB 0.526 39.436 39.000 -0.150 0.000 2.059 47 F HN -0.250 nan 8.300 nan 0.000 0.754 48 P HA 0.448 nan 4.420 nan 0.000 0.271 48 P C -1.224 175.698 177.300 -0.631 0.000 1.233 48 P CA -0.179 62.728 63.100 -0.321 0.000 0.789 48 P CB 1.245 32.864 31.700 -0.135 0.000 0.951 49 V N 0.597 120.271 119.914 -0.400 0.000 2.671 49 V HA 0.499 4.619 4.120 0.000 0.000 0.292 49 V C -0.130 175.872 176.094 -0.153 0.000 1.115 49 V CA -0.771 61.320 62.300 -0.349 0.000 0.918 49 V CB 1.369 32.964 31.823 -0.381 0.000 1.036 49 V HN 0.698 nan 8.190 nan 0.000 0.445 50 A N 3.399 126.162 122.820 -0.094 0.000 2.286 50 A HA 0.894 5.214 4.320 0.000 0.000 0.286 50 A C 0.744 178.316 177.584 -0.020 0.000 1.097 50 A CA 0.102 52.113 52.037 -0.044 0.000 0.821 50 A CB 0.904 19.889 19.000 -0.025 0.000 1.076 50 A HN 1.734 nan 8.150 nan 0.000 0.490 51 A N 1.256 124.072 122.820 -0.007 0.000 2.561 51 A HA 0.415 4.735 4.320 0.000 0.000 0.251 51 A C 0.360 177.955 177.584 0.018 0.000 1.062 51 A CA 0.728 52.769 52.037 0.007 0.000 0.761 51 A CB -0.943 18.062 19.000 0.009 0.000 0.986 51 A HN 1.174 nan 8.150 nan 0.000 0.510 52 Q N 1.222 121.040 119.800 0.030 0.000 2.373 52 Q HA -0.124 4.216 4.340 0.000 0.000 0.333 52 Q C -1.269 174.759 176.000 0.048 0.000 1.359 52 Q CA 0.863 56.691 55.803 0.043 0.000 0.830 52 Q CB -1.264 27.495 28.738 0.035 0.000 1.044 52 Q HN 0.910 nan 8.270 nan 0.000 0.328 53 D N 0.166 120.605 120.400 0.064 0.000 2.493 53 D HA 0.431 5.071 4.640 0.000 0.000 0.239 53 D C -0.244 176.118 176.300 0.104 0.000 1.049 53 D CA -0.500 53.546 54.000 0.078 0.000 1.008 53 D CB 1.186 42.036 40.800 0.083 0.000 1.398 53 D HN 0.227 nan 8.370 nan 0.000 0.513 54 S N 0.352 116.117 115.700 0.109 0.000 2.835 54 S HA 0.496 4.966 4.470 0.000 0.000 0.286 54 S C -0.338 174.354 174.600 0.154 0.000 1.194 54 S CA -0.762 57.508 58.200 0.115 0.000 1.031 54 S CB -0.706 62.544 63.200 0.082 0.000 1.216 54 S HN 0.267 nan 8.310 nan 0.000 0.502 55 L N 2.589 123.930 121.223 0.196 0.000 2.322 55 L HA 0.481 4.821 4.340 0.000 0.000 0.279 55 L C 0.101 177.125 176.870 0.258 0.000 1.036 55 L CA -0.596 54.381 54.840 0.227 0.000 0.807 55 L CB 1.685 43.879 42.059 0.224 0.000 1.226 55 L HN 0.435 nan 8.230 nan 0.000 0.433 56 T N 1.991 116.686 114.554 0.234 0.000 3.262 56 T HA 0.255 4.605 4.350 0.000 0.000 0.374 56 T C 0.032 174.907 174.700 0.292 0.000 1.504 56 T CA -0.414 61.844 62.100 0.264 0.000 1.158 56 T CB 0.332 69.320 68.868 0.201 0.000 1.157 56 T HN 0.173 nan 8.240 nan 0.000 0.644 57 V N 4.110 124.209 119.914 0.309 0.000 2.446 57 V HA 0.225 4.345 4.120 0.000 0.000 0.276 57 V C 0.688 176.958 176.094 0.293 0.000 1.030 57 V CA 0.132 62.545 62.300 0.187 0.000 1.033 57 V CB 0.108 31.920 31.823 -0.018 0.000 0.993 57 V HN 0.781 nan 8.190 nan 0.000 0.477 58 T N 6.421 121.051 114.554 0.126 0.000 2.863 58 T HA 0.668 5.018 4.350 0.000 0.000 0.285 58 T C 0.318 175.035 174.700 0.028 0.000 1.009 58 T CA -0.338 61.844 62.100 0.136 0.000 0.989 58 T CB 2.101 71.003 68.868 0.057 0.000 1.004 58 T HN 0.313 nan 8.240 nan 0.000 0.455 59 I N 1.000 121.638 120.570 0.114 0.000 5.550 59 I HA 0.716 4.886 4.170 0.000 0.000 0.161 59 I C 0.631 176.800 176.117 0.086 0.000 0.815 59 I CA -0.835 60.488 61.300 0.038 0.000 2.284 59 I CB 0.126 38.134 38.000 0.013 0.000 1.323 59 I HN 0.872 nan 8.210 nan 0.000 0.477 60 A N 0.786 123.685 122.820 0.131 0.000 2.440 60 A HA -0.027 4.293 4.320 0.000 0.000 0.686 60 A C -0.221 177.511 177.584 0.247 0.000 0.143 60 A CA -0.120 52.012 52.037 0.159 0.000 0.028 60 A CB -1.433 17.632 19.000 0.109 0.000 3.973 60 A HN 0.944 nan 8.150 nan 0.000 0.548 61 S N 0.058 115.904 115.700 0.242 0.000 2.524 61 S HA 0.868 5.338 4.470 0.000 0.000 0.227 61 S C -0.345 174.394 174.600 0.232 0.000 1.304 61 S CA 0.708 59.131 58.200 0.371 0.000 1.185 61 S CB 0.773 64.177 63.200 0.342 0.000 1.104 61 S HN 2.591 nan 8.310 nan 0.000 0.475 62 S N 2.342 118.066 115.700 0.041 0.000 3.074 62 S HA 0.287 4.757 4.470 0.000 0.000 0.289 62 S C -0.823 173.568 174.600 -0.348 0.000 1.245 62 S CA -0.733 57.415 58.200 -0.087 0.000 1.489 62 S CB -0.843 62.355 63.200 -0.004 0.000 1.346 62 S HN 0.773 nan 8.310 nan 0.000 0.377 77 R N 1.219 121.772 120.500 0.087 0.000 3.169 77 R HA -0.106 4.234 4.340 0.000 0.000 0.589 77 R C 0.088 176.443 176.300 0.092 0.000 0.903 77 R CA 0.502 56.646 56.100 0.073 0.000 1.755 77 R CB -0.965 29.367 30.300 0.052 0.000 1.999 77 R HN 0.447 nan 8.270 nan 0.000 0.586 78 S N 0.387 116.138 115.700 0.086 0.000 2.806 78 S HA -0.114 4.356 4.470 0.000 0.000 0.334 78 S C -0.163 174.526 174.600 0.148 0.000 1.226 78 S CA 0.520 58.789 58.200 0.115 0.000 1.017 78 S CB 0.255 63.501 63.200 0.076 0.000 0.712 78 S HN 0.399 nan 8.310 nan 0.000 0.491 79 W N 6.453 127.755 121.300 0.004 0.000 2.316 79 W HA 0.480 5.140 4.660 -0.000 0.000 0.311 79 W C 0.054 176.573 176.519 0.000 0.000 1.217 79 W CA -0.885 56.457 57.345 -0.005 0.000 1.199 79 W CB 0.465 29.920 29.460 -0.008 0.000 1.202 79 W HN 0.661 nan 8.180 nan 0.000 0.528 80 R N 6.919 126.999 120.500 -0.700 0.000 2.407 80 R HA 0.385 4.725 4.340 0.000 0.000 0.303 80 R C -1.857 173.660 176.300 -1.305 0.000 0.981 80 R CA -1.576 54.113 56.100 -0.685 0.000 0.905 80 R CB 0.932 31.001 30.300 -0.385 0.000 1.099 80 R HN 0.309 nan 8.270 nan 0.000 0.459 81 P HA -0.089 nan 4.420 nan 0.000 0.314 81 P C -1.634 175.386 177.300 -0.466 0.000 1.376 81 P CA -0.316 62.376 63.100 -0.681 0.000 0.821 81 P CB -0.311 31.276 31.700 -0.189 0.000 1.691 82 P HA -0.208 nan 4.420 nan 0.000 0.198 82 P C 0.809 178.018 177.300 -0.151 0.000 1.043 82 P CA 1.410 64.429 63.100 -0.135 0.000 0.892 82 P CB -0.325 31.340 31.700 -0.057 0.000 0.701 83 Q N -1.860 117.876 119.800 -0.107 0.000 2.005 83 Q HA -0.297 4.043 4.340 0.000 0.000 0.173 83 Q C 1.558 177.512 176.000 -0.077 0.000 2.929 83 Q CA 1.710 57.457 55.803 -0.093 0.000 0.200 83 Q CB -2.368 26.298 28.738 -0.119 0.000 0.211 83 Q HN 0.412 nan 8.270 nan 0.000 0.373 84 A N 0.981 123.746 122.820 -0.092 0.000 2.207 84 A HA 0.200 4.520 4.320 0.000 0.000 0.205 84 A C 1.657 179.213 177.584 -0.047 0.000 1.310 84 A CA 1.314 53.309 52.037 -0.070 0.000 0.926 84 A CB -0.941 18.011 19.000 -0.080 0.000 0.778 84 A HN 0.644 nan 8.150 nan 0.000 0.497 85 G N -0.373 108.402 108.800 -0.042 0.000 2.475 85 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 85 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 85 G C 0.467 175.353 174.900 -0.024 0.000 1.125 85 G CA 1.185 46.268 45.100 -0.028 0.000 0.755 85 G HN 0.603 nan 8.290 nan 0.000 0.565 86 D N -1.501 118.882 120.400 -0.028 0.000 2.364 86 D HA 0.507 5.147 4.640 0.000 0.000 0.251 86 D C 0.127 176.410 176.300 -0.030 0.000 1.282 86 D CA -0.499 53.487 54.000 -0.025 0.000 0.927 86 D CB 0.611 41.398 40.800 -0.021 0.000 1.267 86 D HN 0.090 nan 8.370 nan 0.000 0.531 87 R N 0.112 120.593 120.500 -0.031 0.000 2.844 87 R HA 0.480 4.820 4.340 0.000 0.000 0.264 87 R C -0.699 175.582 176.300 -0.031 0.000 1.077 87 R CA -0.940 55.138 56.100 -0.036 0.000 0.953 87 R CB 1.275 31.546 30.300 -0.049 0.000 1.272 87 R HN 0.331 nan 8.270 nan 0.000 0.447 88 S N 1.421 117.101 115.700 -0.034 0.000 2.498 88 S HA 0.201 4.671 4.470 0.000 0.000 0.281 88 S C 0.218 174.798 174.600 -0.033 0.000 1.265 88 S CA -0.262 57.919 58.200 -0.031 0.000 1.071 88 S CB -0.144 63.034 63.200 -0.036 0.000 0.894 88 S HN 0.381 nan 8.310 nan 0.000 0.491 89 L N 2.495 123.706 121.223 -0.020 0.000 2.679 89 L HA 0.425 4.765 4.340 0.000 0.000 0.238 89 L C 1.295 178.169 176.870 0.007 0.000 1.330 89 L CA -0.717 54.117 54.840 -0.010 0.000 0.935 89 L CB 0.018 42.076 42.059 -0.002 0.000 1.243 89 L HN 0.856 nan 8.230 nan 0.000 0.484 90 A N 0.308 123.123 122.820 -0.010 0.000 2.285 90 A HA -0.185 4.135 4.320 0.000 0.000 0.214 90 A C 1.578 179.218 177.584 0.093 0.000 1.188 90 A CA 1.178 53.228 52.037 0.021 0.000 0.707 90 A CB -0.510 18.465 19.000 -0.042 0.000 0.771 90 A HN 0.776 nan 8.150 nan 0.000 0.488 91 D N 0.001 120.449 120.400 0.081 0.000 2.396 91 D HA -0.053 4.587 4.640 0.000 0.000 0.255 91 D C -0.721 175.701 176.300 0.204 0.000 1.224 91 D CA -0.023 54.058 54.000 0.135 0.000 0.894 91 D CB -0.455 40.392 40.800 0.078 0.000 0.939 91 D HN 0.204 nan 8.370 nan 0.000 0.506 92 D N 0.591 121.133 120.400 0.236 0.000 2.924 92 D HA 0.023 4.663 4.640 0.000 0.000 0.239 92 D C -0.514 175.705 176.300 -0.135 0.000 1.198 92 D CA 0.400 54.420 54.000 0.034 0.000 0.958 92 D CB -0.520 40.235 40.800 -0.074 0.000 1.169 92 D HN 0.385 nan 8.370 nan 0.000 0.438 93 Y N -0.859 119.419 120.300 -0.036 0.000 2.896 93 Y HA 0.227 4.777 4.550 0.000 0.000 0.317 93 Y C 0.321 176.168 175.900 -0.089 0.000 1.444 93 Y CA -1.293 56.772 58.100 -0.059 0.000 1.084 93 Y CB 0.950 39.381 38.460 -0.049 0.000 1.382 93 Y HN -0.224 nan 8.280 nan 0.000 0.471 94 D N -0.221 120.195 120.400 0.027 0.000 2.650 94 D HA 0.145 4.785 4.640 0.000 0.000 0.265 94 D C -1.183 174.999 176.300 -0.197 0.000 1.339 94 D CA 0.254 54.172 54.000 -0.136 0.000 0.816 94 D CB 0.993 41.634 40.800 -0.266 0.000 1.091 94 D HN 0.558 nan 8.370 nan 0.000 0.483 95 Y N 0.385 120.564 120.300 -0.201 0.000 2.226 95 Y HA 0.215 4.765 4.550 0.000 0.000 0.314 95 Y C -2.204 173.614 175.900 -0.137 0.000 1.268 95 Y CA -0.767 57.230 58.100 -0.172 0.000 1.271 95 Y CB 1.005 39.331 38.460 -0.224 0.000 1.294 95 Y HN -0.245 nan 8.280 nan 0.000 0.392 96 V N 7.469 127.556 119.914 0.289 0.000 2.445 96 V HA 0.395 4.515 4.120 0.000 0.000 0.283 96 V C -0.125 176.033 176.094 0.107 0.000 1.014 96 V CA -0.360 61.993 62.300 0.089 0.000 0.852 96 V CB 1.451 33.324 31.823 0.083 0.000 1.021 96 V HN 0.759 nan 8.190 nan 0.000 0.435 97 M N 3.568 123.098 119.600 -0.116 0.000 2.494 97 M HA 0.620 5.100 4.480 0.000 0.000 0.300 97 M C -0.987 175.302 176.300 -0.018 0.000 1.189 97 M CA -0.691 54.503 55.300 -0.178 0.000 0.982 97 M CB 1.809 33.967 32.600 -0.737 0.000 1.534 97 M HN 0.630 nan 8.290 nan 0.000 0.488 98 Y N -0.706 119.597 120.300 0.005 0.000 2.524 98 Y HA 0.738 5.288 4.550 -0.000 0.000 0.347 98 Y C -0.390 175.748 175.900 0.397 0.000 1.005 98 Y CA -0.244 57.875 58.100 0.032 0.000 1.025 98 Y CB 2.058 40.397 38.460 -0.202 0.000 1.275 98 Y HN 0.748 nan 8.280 nan 0.000 0.460 99 G N 1.381 109.992 108.800 -0.315 0.000 2.364 99 G HA2 0.470 4.430 3.960 0.000 0.000 0.286 99 G HA3 0.470 4.430 3.960 0.000 0.000 0.286 99 G C -1.558 173.074 174.900 -0.447 0.000 1.241 99 G CA -0.492 44.411 45.100 -0.329 0.000 0.887 99 G HN 0.628 nan 8.290 nan 0.000 0.484 100 T N -0.259 114.083 114.554 -0.354 0.000 2.883 100 T HA 0.746 5.096 4.350 0.000 0.000 0.296 100 T C -0.449 174.035 174.700 -0.360 0.000 1.117 100 T CA 0.309 62.249 62.100 -0.268 0.000 1.006 100 T CB 1.756 70.509 68.868 -0.192 0.000 1.191 100 T HN 1.488 nan 8.240 nan 0.000 0.508 101 A N 0.944 123.454 122.820 -0.517 0.000 2.276 101 A HA 0.662 4.982 4.320 0.000 0.000 0.316 101 A C 0.171 177.629 177.584 -0.210 0.000 1.229 101 A CA -0.684 50.862 52.037 -0.818 0.000 0.851 101 A CB 0.137 18.352 19.000 -1.308 0.000 1.165 101 A HN 1.023 nan 8.150 nan 0.000 0.513 102 Y N 1.803 121.937 120.300 -0.277 0.000 2.314 102 Y HA 0.444 4.994 4.550 0.000 0.000 0.294 102 Y C 0.870 176.766 175.900 -0.007 0.000 1.139 102 Y CA 0.266 58.290 58.100 -0.127 0.000 1.162 102 Y CB 0.027 38.391 38.460 -0.161 0.000 1.121 102 Y HN 0.462 nan 8.280 nan 0.000 0.529 103 K N -0.006 120.211 120.400 -0.305 0.000 2.328 103 K HA 0.394 4.714 4.320 0.000 0.000 0.246 103 K C -1.933 174.651 176.600 -0.025 0.000 0.955 103 K CA -0.980 55.288 56.287 -0.031 0.000 0.817 103 K CB 1.264 33.676 32.500 -0.147 0.000 1.208 103 K HN 0.064 nan 8.250 nan 0.000 0.432 104 F N 2.055 121.994 119.950 -0.019 0.000 2.664 104 F HA 0.218 4.745 4.527 -0.000 0.000 0.322 104 F C 0.336 176.142 175.800 0.010 0.000 1.324 104 F CA -0.643 57.346 58.000 -0.019 0.000 1.154 104 F CB 0.429 39.401 39.000 -0.047 0.000 1.236 104 F HN 0.565 nan 8.300 nan 0.000 0.532 105 E N 1.543 121.841 120.200 0.164 0.000 2.534 105 E HA -0.085 4.265 4.350 0.000 0.000 0.264 105 E C -0.218 176.416 176.600 0.056 0.000 0.981 105 E CA 0.415 56.893 56.400 0.131 0.000 0.948 105 E CB 0.578 30.414 29.700 0.226 0.000 0.934 105 E HN 0.429 nan 8.360 nan 0.000 0.459 106 E N 3.568 123.796 120.200 0.047 0.000 2.267 106 E HA 0.142 4.492 4.350 0.000 0.000 0.241 106 E C -0.842 175.764 176.600 0.010 0.000 0.950 106 E CA -0.453 55.960 56.400 0.022 0.000 0.776 106 E CB 1.196 30.911 29.700 0.026 0.000 1.207 106 E HN 0.307 nan 8.360 nan 0.000 0.436 107 V N 3.760 123.670 119.914 -0.007 0.000 2.220 107 V HA -0.118 4.002 4.120 0.000 0.000 0.236 107 V C 0.776 176.867 176.094 -0.005 0.000 1.314 107 V CA 0.370 62.666 62.300 -0.007 0.000 1.349 107 V CB -2.080 29.729 31.823 -0.023 0.000 1.428 107 V HN 0.871 nan 8.190 nan 0.000 0.495 108 S N 2.741 118.442 115.700 0.002 0.000 2.687 108 S HA -0.357 4.113 4.470 0.000 0.000 0.632 108 S C 0.886 175.485 174.600 -0.001 0.000 3.257 108 S CA 1.204 59.405 58.200 0.002 0.000 3.509 108 S CB -0.628 62.575 63.200 0.004 0.000 0.332 108 S HN 0.862 nan 8.310 nan 0.000 1.770 109 K N 0.333 120.733 120.400 0.001 0.000 1.673 109 K HA -0.301 4.019 4.320 0.000 0.000 0.127 109 K C 0.199 176.798 176.600 -0.002 0.000 1.035 109 K CA 2.224 58.511 56.287 0.000 0.000 0.314 109 K CB -1.606 30.894 32.500 -0.001 0.000 0.670 109 K HN 1.139 nan 8.250 nan 0.000 0.842 110 D N 0.238 120.634 120.400 -0.007 0.000 3.216 110 D HA 0.186 4.826 4.640 0.000 0.000 0.348 110 D C -0.754 175.528 176.300 -0.031 0.000 1.407 110 D CA -0.108 53.885 54.000 -0.012 0.000 0.744 110 D CB -0.303 40.495 40.800 -0.004 0.000 1.264 110 D HN 0.212 nan 8.370 nan 0.000 0.543 111 L N 1.550 122.753 121.223 -0.033 0.000 2.335 111 L HA 0.472 4.812 4.340 0.000 0.000 0.268 111 L C -0.002 176.832 176.870 -0.060 0.000 1.037 111 L CA -0.670 54.137 54.840 -0.054 0.000 0.895 111 L CB 1.600 43.637 42.059 -0.036 0.000 1.266 111 L HN 0.159 nan 8.230 nan 0.000 0.439 112 I N 2.574 123.097 120.570 -0.080 0.000 2.499 112 I HA 0.614 4.784 4.170 0.000 0.000 0.296 112 I C -0.034 176.010 176.117 -0.121 0.000 0.992 112 I CA -0.199 61.062 61.300 -0.066 0.000 1.297 112 I CB 1.447 39.428 38.000 -0.031 0.000 1.410 112 I HN 0.609 nan 8.210 nan 0.000 0.507 113 A N 7.384 130.113 122.820 -0.152 0.000 2.381 113 A HA 0.618 4.938 4.320 0.000 0.000 0.299 113 A C -1.039 176.292 177.584 -0.423 0.000 1.049 113 A CA -0.522 51.345 52.037 -0.284 0.000 0.715 113 A CB 1.397 20.210 19.000 -0.313 0.000 1.222 113 A HN 0.621 nan 8.150 nan 0.000 0.428 114 V N 0.196 119.803 119.914 -0.512 0.000 2.667 114 V HA 0.854 4.974 4.120 0.000 0.000 0.308 114 V C -1.070 174.598 176.094 -0.710 0.000 1.048 114 V CA -0.902 60.959 62.300 -0.731 0.000 0.928 114 V CB 1.023 32.333 31.823 -0.855 0.000 1.004 114 V HN 0.675 nan 8.190 nan 0.000 0.444 115 Y N 2.697 122.557 120.300 -0.733 0.000 2.387 115 Y HA 0.760 5.310 4.550 0.000 0.000 0.336 115 Y C -0.590 174.859 175.900 -0.751 0.000 1.067 115 Y CA -0.585 57.093 58.100 -0.703 0.000 1.114 115 Y CB 1.792 39.568 38.460 -1.140 0.000 1.208 115 Y HN 0.688 nan 8.280 nan 0.000 0.458 116 Y N 0.324 120.431 120.300 -0.322 0.000 2.442 116 Y HA 0.503 5.053 4.550 -0.000 0.000 0.344 116 Y C -0.296 175.407 175.900 -0.328 0.000 0.976 116 Y CA -0.838 57.044 58.100 -0.364 0.000 1.040 116 Y CB 2.542 40.716 38.460 -0.478 0.000 1.228 116 Y HN 0.503 nan 8.280 nan 0.000 0.451 117 S N 3.378 118.912 115.700 -0.277 0.000 2.519 117 S HA 0.615 5.085 4.470 0.000 0.000 0.309 117 S C -1.457 172.797 174.600 -0.578 0.000 1.100 117 S CA -0.499 57.522 58.200 -0.298 0.000 1.059 117 S CB 0.104 63.198 63.200 -0.177 0.000 1.008 117 S HN 0.466 nan 8.310 nan 0.000 0.478 118 F N 3.305 123.268 119.950 0.022 0.000 2.334 118 F HA 0.419 4.946 4.527 -0.000 0.000 0.343 118 F C 1.420 177.208 175.800 -0.021 0.000 1.136 118 F CA -0.470 57.523 58.000 -0.011 0.000 1.237 118 F CB 0.777 39.779 39.000 0.004 0.000 1.525 118 F HN 0.887 nan 8.300 nan 0.000 0.528 119 G N 1.152 109.972 108.800 0.033 0.000 2.395 119 G HA2 0.020 3.980 3.960 0.000 0.000 0.300 119 G HA3 0.020 3.980 3.960 0.000 0.000 0.300 119 G C 1.090 175.989 174.900 -0.003 0.000 0.998 119 G CA 0.586 45.688 45.100 0.004 0.000 1.046 119 G HN 1.498 nan 8.290 nan 0.000 0.513 120 G N -1.781 107.002 108.800 -0.029 0.000 2.238 120 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 120 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 120 G C 0.395 175.298 174.900 0.006 0.000 0.996 120 G CA 0.102 45.183 45.100 -0.032 0.000 0.632 120 G HN 1.244 nan 8.290 nan 0.000 0.503 121 L N 2.222 123.492 121.223 0.079 0.000 2.255 121 L HA 0.555 4.895 4.340 0.000 0.000 0.289 121 L C 0.794 177.785 176.870 0.202 0.000 1.046 121 L CA -0.578 54.349 54.840 0.145 0.000 0.816 121 L CB 1.018 43.204 42.059 0.212 0.000 1.197 121 L HN 0.099 nan 8.230 nan 0.000 0.427 122 L N 4.057 125.368 121.223 0.146 0.000 2.454 122 L HA 0.628 4.968 4.340 0.000 0.000 0.256 122 L C -0.044 176.933 176.870 0.178 0.000 1.136 122 L CA -0.354 54.583 54.840 0.161 0.000 0.804 122 L CB 1.586 43.746 42.059 0.169 0.000 1.181 122 L HN 0.640 nan 8.230 nan 0.000 0.469 123 M N 1.386 121.078 119.600 0.154 0.000 2.534 123 M HA 0.446 4.926 4.480 0.000 0.000 0.280 123 M C -1.876 174.416 176.300 -0.012 0.000 1.217 123 M CA -0.610 54.740 55.300 0.084 0.000 0.893 123 M CB 2.640 35.324 32.600 0.141 0.000 1.730 123 M HN 0.580 nan 8.290 nan 0.000 0.483 124 R N 3.578 124.004 120.500 -0.124 0.000 2.515 124 R HA 0.603 4.943 4.340 0.000 0.000 0.291 124 R C -2.400 173.726 176.300 -0.290 0.000 1.046 124 R CA -0.629 55.279 56.100 -0.320 0.000 0.914 124 R CB 1.896 31.989 30.300 -0.345 0.000 1.191 124 R HN 0.754 nan 8.270 nan 0.000 0.435 125 L N 2.357 123.376 121.223 -0.340 0.000 2.334 125 L HA 0.593 4.933 4.340 0.000 0.000 0.272 125 L C -0.818 175.909 176.870 -0.238 0.000 1.020 125 L CA -0.094 54.583 54.840 -0.271 0.000 0.812 125 L CB 1.724 43.577 42.059 -0.343 0.000 1.264 125 L HN 0.782 nan 8.230 nan 0.000 0.439 126 E N 1.335 121.465 120.200 -0.117 0.000 2.352 126 E HA 0.597 4.947 4.350 0.000 0.000 0.280 126 E C -0.721 175.853 176.600 -0.044 0.000 0.930 126 E CA 0.120 56.459 56.400 -0.102 0.000 0.765 126 E CB 1.685 31.337 29.700 -0.080 0.000 1.219 126 E HN 0.823 nan 8.360 nan 0.000 0.434 127 G N 3.003 111.724 108.800 -0.131 0.000 2.104 127 G HA2 0.035 3.995 3.960 0.000 0.000 0.055 127 G HA3 0.035 3.995 3.960 0.000 0.000 0.055 127 G C -0.747 173.928 174.900 -0.375 0.000 0.815 127 G CA -0.090 44.883 45.100 -0.211 0.000 1.125 127 G HN 0.671 nan 8.290 nan 0.000 0.379 128 N N -1.099 117.099 118.700 -0.835 0.000 4.169 128 N HA 0.029 4.769 4.740 0.000 0.000 0.109 128 N C -0.645 174.577 175.510 -0.480 0.000 1.016 128 N CA 0.482 53.217 53.050 -0.526 0.000 2.382 128 N CB -0.585 37.779 38.487 -0.206 0.000 1.498 128 N HN 1.006 nan 8.380 nan 0.000 0.794 129 Y N -0.605 119.759 120.300 0.106 0.000 2.957 129 Y HA 0.427 4.977 4.550 -0.000 0.000 0.274 129 Y C 0.107 176.071 175.900 0.107 0.000 1.065 129 Y CA -0.651 57.499 58.100 0.084 0.000 1.273 129 Y CB -0.415 38.079 38.460 0.056 0.000 1.358 129 Y HN 0.064 nan 8.280 nan 0.000 0.585 130 R N 0.556 121.203 120.500 0.246 0.000 2.791 130 R HA 0.333 4.673 4.340 0.000 0.000 0.357 130 R C 0.671 177.067 176.300 0.161 0.000 1.173 130 R CA -0.213 56.044 56.100 0.262 0.000 1.060 130 R CB -0.660 29.835 30.300 0.325 0.000 1.406 130 R HN 0.138 nan 8.270 nan 0.000 0.580 131 N N 0.904 119.677 118.700 0.121 0.000 2.060 131 N HA -0.190 4.550 4.740 0.000 0.000 0.195 131 N C 0.540 176.098 175.510 0.081 0.000 1.028 131 N CA 1.376 54.476 53.050 0.083 0.000 0.861 131 N CB 0.163 38.691 38.487 0.069 0.000 1.029 131 N HN 0.315 nan 8.380 nan 0.000 0.428 132 L N 0.359 121.635 121.223 0.088 0.000 3.209 132 L HA 0.248 4.588 4.340 0.000 0.000 0.279 132 L C 0.615 177.542 176.870 0.095 0.000 1.301 132 L CA -0.199 54.686 54.840 0.076 0.000 1.004 132 L CB 0.309 42.402 42.059 0.057 0.000 1.402 132 L HN -0.001 nan 8.230 nan 0.000 0.577 133 N N -0.217 118.560 118.700 0.128 0.000 2.994 133 N HA 0.061 4.801 4.740 0.000 0.000 0.216 133 N C 0.557 176.174 175.510 0.179 0.000 1.166 133 N CA 0.020 53.162 53.050 0.154 0.000 1.155 133 N CB 0.258 38.861 38.487 0.193 0.000 1.489 133 N HN 0.108 nan 8.380 nan 0.000 0.556 134 N N 3.181 122.014 118.700 0.220 0.000 2.381 134 N HA -0.068 4.672 4.740 0.000 0.000 0.288 134 N C 0.573 176.254 175.510 0.284 0.000 1.346 134 N CA 0.100 53.304 53.050 0.257 0.000 0.970 134 N CB -0.237 38.402 38.487 0.253 0.000 1.351 134 N HN 0.285 nan 8.380 nan 0.000 0.488 135 L N 3.259 124.635 121.223 0.254 0.000 2.236 135 L HA -0.145 4.195 4.340 0.000 0.000 0.215 135 L C 1.309 178.336 176.870 0.262 0.000 1.175 135 L CA 1.029 55.988 54.840 0.199 0.000 0.825 135 L CB 0.209 42.376 42.059 0.179 0.000 1.129 135 L HN 0.570 nan 8.230 nan 0.000 0.612 136 K N -1.115 119.333 120.400 0.079 0.000 2.586 136 K HA 0.220 4.540 4.320 0.000 0.000 0.198 136 K C -0.566 176.029 176.600 -0.009 0.000 1.170 136 K CA -0.153 56.058 56.287 -0.126 0.000 1.069 136 K CB 0.990 33.025 32.500 -0.775 0.000 0.944 136 K HN 0.452 nan 8.250 nan 0.000 0.572 137 Q N 0.848 120.684 119.800 0.060 0.000 2.169 137 Q HA 0.143 4.483 4.340 0.000 0.000 0.234 137 Q C 0.894 176.912 176.000 0.029 0.000 0.980 137 Q CA -0.492 55.333 55.803 0.037 0.000 0.941 137 Q CB 1.241 30.012 28.738 0.055 0.000 1.199 137 Q HN -0.003 nan 8.270 nan 0.000 0.496 138 E N 1.291 121.493 120.200 0.002 0.000 2.012 138 E HA -0.190 4.160 4.350 0.000 0.000 0.197 138 E C -0.311 176.260 176.600 -0.049 0.000 1.007 138 E CA 0.954 57.321 56.400 -0.054 0.000 0.816 138 E CB -0.302 29.376 29.700 -0.037 0.000 0.762 138 E HN 0.525 nan 8.360 nan 0.000 0.451 139 N N 0.715 119.445 118.700 0.049 0.000 1.863 139 N HA -0.014 4.726 4.740 0.000 0.000 0.317 139 N C -0.686 174.921 175.510 0.162 0.000 1.256 139 N CA 1.529 54.669 53.050 0.149 0.000 0.793 139 N CB 0.103 38.718 38.487 0.213 0.000 1.017 139 N HN 0.399 nan 8.380 nan 0.000 0.498 140 A N 2.544 125.463 122.820 0.164 0.000 1.331 140 A HA 0.173 4.493 4.320 0.000 0.000 0.223 140 A C -1.704 176.003 177.584 0.206 0.000 1.297 140 A CA -0.737 51.431 52.037 0.218 0.000 1.172 140 A CB -0.852 18.367 19.000 0.366 0.000 0.760 140 A HN 0.424 nan 8.150 nan 0.000 0.547 141 Y N 1.200 121.645 120.300 0.241 0.000 2.327 141 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 141 Y C 0.389 176.286 175.900 -0.005 0.000 1.035 141 Y CA -0.660 57.561 58.100 0.202 0.000 1.165 141 Y CB 1.424 39.973 38.460 0.149 0.000 1.181 141 Y HN 0.683 nan 8.280 nan 0.000 0.494 142 L N 5.013 126.221 121.223 -0.025 0.000 2.325 142 L HA 0.685 5.025 4.340 0.000 0.000 0.279 142 L C -1.493 175.201 176.870 -0.293 0.000 1.054 142 L CA -0.623 54.071 54.840 -0.242 0.000 0.804 142 L CB 0.670 42.404 42.059 -0.543 0.000 1.200 142 L HN 0.489 nan 8.230 nan 0.000 0.436 143 L N 5.752 126.769 121.223 -0.344 0.000 2.371 143 L HA 0.694 5.034 4.340 0.000 0.000 0.262 143 L C -0.700 175.971 176.870 -0.332 0.000 1.006 143 L CA -0.194 54.344 54.840 -0.504 0.000 0.818 143 L CB 1.990 43.383 42.059 -1.110 0.000 1.354 143 L HN 0.514 nan 8.230 nan 0.000 0.415 144 I N 1.146 121.640 120.570 -0.128 0.000 2.918 144 I HA 0.659 4.829 4.170 0.000 0.000 0.301 144 I C -1.072 175.176 176.117 0.218 0.000 1.312 144 I CA -0.761 60.596 61.300 0.096 0.000 1.007 144 I CB 2.648 40.646 38.000 -0.003 0.000 1.281 144 I HN 0.678 nan 8.210 nan 0.000 0.440 145 R N 3.524 124.131 120.500 0.177 0.000 2.707 145 R HA 0.907 5.247 4.340 0.000 0.000 0.272 145 R C -1.045 175.292 176.300 0.062 0.000 1.011 145 R CA -0.944 55.179 56.100 0.038 0.000 0.893 145 R CB 2.459 32.733 30.300 -0.044 0.000 1.233 145 R HN 0.749 nan 8.270 nan 0.000 0.464 146 R N 0.000 120.519 120.500 0.032 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.165 56.100 0.109 0.000 0.921 146 R CB 0.000 30.363 30.300 0.105 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535