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 2r93_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNLXXXXXX 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 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 N N 1.022 119.732 118.700 0.017 0.000 3.184 3 N HA 0.676 5.416 4.740 -0.000 0.000 0.353 3 N C -0.525 175.005 175.510 0.033 0.000 1.441 3 N CA -0.366 52.700 53.050 0.027 0.000 0.723 3 N CB 1.099 39.609 38.487 0.039 0.000 1.547 3 N HN 0.318 nan 8.380 nan 0.000 0.624 4 T N 0.359 114.943 114.554 0.050 0.000 2.940 4 T HA 0.593 4.943 4.350 -0.000 0.000 0.288 4 T C 0.833 175.591 174.700 0.096 0.000 1.045 4 T CA -0.434 61.707 62.100 0.068 0.000 1.018 4 T CB 1.346 70.255 68.868 0.068 0.000 1.151 4 T HN 0.266 nan 8.240 nan 0.000 0.529 5 L N -0.238 121.066 121.223 0.135 0.000 3.360 5 L HA 0.524 4.864 4.340 -0.000 0.000 0.303 5 L C -0.934 176.117 176.870 0.301 0.000 1.218 5 L CA 0.023 54.971 54.840 0.180 0.000 1.059 5 L CB 0.751 42.909 42.059 0.164 0.000 1.468 5 L HN 0.492 nan 8.230 nan 0.000 0.614 6 F N -0.012 119.986 119.950 0.080 0.000 2.690 6 F HA 0.521 5.048 4.527 0.000 0.000 0.311 6 F C -2.005 173.860 175.800 0.108 0.000 1.111 6 F CA -0.825 57.237 58.000 0.103 0.000 1.003 6 F CB 1.647 40.696 39.000 0.081 0.000 1.283 6 F HN -0.261 nan 8.300 nan 0.000 0.442 7 D N 3.373 123.371 120.400 -0.670 0.000 2.947 7 D HA 0.512 5.152 4.640 -0.000 0.000 0.224 7 D C -1.716 174.264 176.300 -0.533 0.000 1.230 7 D CA 0.178 53.947 54.000 -0.385 0.000 0.871 7 D CB 2.641 43.331 40.800 -0.184 0.000 1.671 7 D HN 0.710 nan 8.370 nan 0.000 0.507 8 D N 0.504 120.789 120.400 -0.191 0.000 2.871 8 D HA 0.445 5.085 4.640 -0.000 0.000 0.330 8 D C -1.532 174.802 176.300 0.056 0.000 1.364 8 D CA -0.359 53.557 54.000 -0.140 0.000 0.759 8 D CB 0.851 41.506 40.800 -0.242 0.000 1.325 8 D HN 0.275 nan 8.370 nan 0.000 0.452 9 I N 1.560 122.100 120.570 -0.049 0.000 2.610 9 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 9 I C -1.071 175.058 176.117 0.019 0.000 1.163 9 I CA -0.561 60.803 61.300 0.108 0.000 1.044 9 I CB 1.268 39.285 38.000 0.029 0.000 1.251 9 I HN 0.209 nan 8.210 nan 0.000 0.424 10 F N 2.837 122.816 119.950 0.048 0.000 2.671 10 F HA 0.633 5.160 4.527 0.000 0.000 0.373 10 F C 0.047 175.871 175.800 0.039 0.000 1.122 10 F CA -0.934 57.094 58.000 0.047 0.000 1.082 10 F CB 1.008 40.040 39.000 0.053 0.000 1.399 10 F HN 0.306 nan 8.300 nan 0.000 0.509 11 Q N 0.597 120.552 119.800 0.258 0.000 2.263 11 Q HA 0.476 4.816 4.340 -0.000 0.000 0.266 11 Q C -1.770 174.303 176.000 0.121 0.000 1.002 11 Q CA -0.614 55.276 55.803 0.145 0.000 0.790 11 Q CB 2.114 30.906 28.738 0.091 0.000 1.272 11 Q HN 0.512 nan 8.270 nan 0.000 0.435 12 V N 3.941 123.908 119.914 0.088 0.000 2.442 12 V HA -0.084 4.036 4.120 -0.000 0.000 0.272 12 V C 1.465 177.587 176.094 0.047 0.000 0.989 12 V CA 1.252 63.587 62.300 0.058 0.000 1.123 12 V CB 0.104 31.949 31.823 0.038 0.000 1.008 12 V HN 0.941 nan 8.190 nan 0.000 0.469 13 S N 2.920 118.649 115.700 0.048 0.000 2.423 13 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 13 S C 0.551 175.167 174.600 0.027 0.000 1.014 13 S CA 0.789 59.012 58.200 0.038 0.000 0.965 13 S CB 0.198 63.422 63.200 0.040 0.000 0.785 13 S HN 0.865 nan 8.310 nan 0.000 0.495 14 E N -1.115 119.099 120.200 0.024 0.000 2.393 14 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 14 E C -2.208 174.401 176.600 0.015 0.000 1.096 14 E CA -0.609 55.802 56.400 0.017 0.000 0.866 14 E CB 1.599 31.309 29.700 0.016 0.000 1.232 14 E HN 0.048 nan 8.360 nan 0.000 0.431 15 V N 2.321 122.243 119.914 0.012 0.000 2.555 15 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 15 V C -0.822 175.282 176.094 0.017 0.000 1.038 15 V CA -0.506 61.802 62.300 0.014 0.000 0.887 15 V CB 1.821 33.648 31.823 0.007 0.000 0.991 15 V HN 0.704 nan 8.190 nan 0.000 0.434 16 D N 4.895 125.310 120.400 0.026 0.000 2.696 16 D HA 0.566 5.206 4.640 -0.000 0.000 0.251 16 D C -2.837 173.488 176.300 0.041 0.000 1.188 16 D CA -1.499 52.517 54.000 0.026 0.000 0.876 16 D CB 3.035 43.847 40.800 0.021 0.000 1.334 16 D HN 0.339 nan 8.370 nan 0.000 0.540 17 P HA 0.310 nan 4.420 nan 0.000 0.224 17 P C -0.007 177.291 177.300 -0.004 0.000 1.784 17 P CA -0.556 62.572 63.100 0.047 0.000 1.198 17 P CB 0.997 32.722 31.700 0.042 0.000 1.654 18 G N 3.355 112.119 108.800 -0.061 0.000 3.213 18 G HA2 0.072 4.032 3.960 -0.000 0.000 0.263 18 G HA3 0.072 4.032 3.960 -0.000 0.000 0.263 18 G C 0.526 175.249 174.900 -0.295 0.000 0.829 18 G CA -0.569 44.426 45.100 -0.174 0.000 1.983 18 G HN 0.435 nan 8.290 nan 0.000 0.616 19 R N -0.632 119.788 120.500 -0.132 0.000 3.423 19 R HA -0.187 4.153 4.340 -0.000 0.000 0.271 19 R C -0.847 175.462 176.300 0.016 0.000 1.093 19 R CA 0.693 56.743 56.100 -0.083 0.000 0.730 19 R CB -2.349 27.877 30.300 -0.124 0.000 1.190 19 R HN 0.674 nan 8.270 nan 0.000 0.437 20 Y N -0.066 120.238 120.300 0.007 0.000 2.748 20 Y HA 0.187 4.737 4.550 -0.000 0.000 0.359 20 Y C 0.984 176.887 175.900 0.007 0.000 1.030 20 Y CA -1.240 56.865 58.100 0.008 0.000 1.169 20 Y CB 0.715 39.182 38.460 0.013 0.000 1.127 20 Y HN 0.092 nan 8.280 nan 0.000 0.644 21 N N 1.418 120.213 118.700 0.158 0.000 2.396 21 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 21 N C 0.581 176.121 175.510 0.050 0.000 1.015 21 N CA 1.575 54.672 53.050 0.079 0.000 0.893 21 N CB 0.115 38.635 38.487 0.056 0.000 0.956 21 N HN 0.585 nan 8.380 nan 0.000 0.445 22 K N -0.541 119.883 120.400 0.039 0.000 2.553 22 K HA 0.292 4.612 4.320 -0.000 0.000 0.205 22 K C -0.797 175.801 176.600 -0.003 0.000 1.168 22 K CA 0.006 56.296 56.287 0.005 0.000 1.043 22 K CB 1.803 34.292 32.500 -0.018 0.000 0.967 22 K HN -0.169 nan 8.250 nan 0.000 0.585 23 V N 0.734 120.659 119.914 0.019 0.000 3.000 23 V HA 0.311 4.431 4.120 -0.000 0.000 0.300 23 V C -1.111 175.050 176.094 0.111 0.000 1.251 23 V CA -0.921 61.394 62.300 0.024 0.000 0.972 23 V CB 2.173 33.950 31.823 -0.076 0.000 1.065 23 V HN 0.152 nan 8.190 nan 0.000 0.431 24 C N 2.875 122.236 119.300 0.101 0.000 2.898 24 C HA 0.690 5.150 4.460 -0.000 0.000 0.304 24 C C -0.093 174.952 174.990 0.091 0.000 1.237 24 C CA -0.890 58.196 59.018 0.113 0.000 1.529 24 C CB 2.251 30.035 27.740 0.073 0.000 2.021 24 C HN 0.976 nan 8.230 nan 0.000 0.474 25 R N 1.843 122.396 120.500 0.088 0.000 2.294 25 R HA 0.764 5.104 4.340 -0.000 0.000 0.319 25 R C -1.239 175.082 176.300 0.035 0.000 0.984 25 R CA -0.217 55.920 56.100 0.062 0.000 0.861 25 R CB 0.448 30.793 30.300 0.075 0.000 1.104 25 R HN 0.736 nan 8.270 nan 0.000 0.451 26 I N 2.902 123.479 120.570 0.012 0.000 2.648 26 I HA 0.312 4.482 4.170 -0.000 0.000 0.304 26 I C -0.325 175.784 176.117 -0.013 0.000 1.009 26 I CA -0.798 60.502 61.300 0.001 0.000 1.114 26 I CB 2.239 40.236 38.000 -0.004 0.000 1.293 26 I HN 0.575 nan 8.210 nan 0.000 0.449 27 E N 4.013 124.213 120.200 -0.000 0.000 2.218 27 E HA 0.698 5.048 4.350 -0.000 0.000 0.263 27 E C -1.278 175.339 176.600 0.029 0.000 0.879 27 E CA -0.623 55.779 56.400 0.003 0.000 0.762 27 E CB 2.447 32.156 29.700 0.014 0.000 1.166 27 E HN 0.665 nan 8.360 nan 0.000 0.415 28 A N 1.863 124.711 122.820 0.047 0.000 2.479 28 A HA 0.906 5.226 4.320 -0.000 0.000 0.296 28 A C -1.045 176.688 177.584 0.249 0.000 1.121 28 A CA -0.469 51.648 52.037 0.133 0.000 0.743 28 A CB 1.636 20.727 19.000 0.152 0.000 1.323 28 A HN 0.617 nan 8.150 nan 0.000 0.415 29 A N -0.076 122.890 122.820 0.244 0.000 2.284 29 A HA 0.846 5.166 4.320 -0.000 0.000 0.317 29 A C 0.294 177.957 177.584 0.130 0.000 1.120 29 A CA -0.043 52.115 52.037 0.203 0.000 0.900 29 A CB 0.890 19.944 19.000 0.091 0.000 1.319 29 A HN 1.614 nan 8.150 nan 0.000 0.494 30 S N -1.175 114.476 115.700 -0.081 0.000 2.509 30 S HA 0.460 4.930 4.470 -0.000 0.000 0.297 30 S C 0.124 174.603 174.600 -0.202 0.000 1.118 30 S CA -0.291 57.681 58.200 -0.380 0.000 1.074 30 S CB 0.710 63.659 63.200 -0.418 0.000 1.038 30 S HN 0.605 nan 8.310 nan 0.000 0.498 31 T N 4.544 118.967 114.554 -0.219 0.000 3.332 31 T HA 0.252 4.602 4.350 -0.000 0.000 0.246 31 T C 0.439 175.065 174.700 -0.123 0.000 0.943 31 T CA -0.103 61.923 62.100 -0.123 0.000 0.922 31 T CB -0.350 68.464 68.868 -0.090 0.000 1.086 31 T HN 0.685 nan 8.240 nan 0.000 0.590 32 T N -0.158 114.317 114.554 -0.131 0.000 3.414 32 T HA 0.166 4.516 4.350 -0.000 0.000 0.143 32 T C -0.187 174.468 174.700 -0.075 0.000 0.856 32 T CA -0.504 61.529 62.100 -0.112 0.000 0.849 32 T CB 0.221 69.000 68.868 -0.149 0.000 1.227 32 T HN 0.075 nan 8.240 nan 0.000 0.278 33 Q N 2.123 121.890 119.800 -0.054 0.000 2.299 33 Q HA 0.333 4.673 4.340 -0.000 0.000 0.246 33 Q C -0.572 175.430 176.000 0.004 0.000 0.935 33 Q CA 0.035 55.836 55.803 -0.002 0.000 0.887 33 Q CB 0.542 29.323 28.738 0.072 0.000 1.223 33 Q HN 0.302 nan 8.270 nan 0.000 0.439 34 D N 2.031 122.439 120.400 0.014 0.000 2.538 34 D HA 0.030 4.670 4.640 -0.000 0.000 0.234 34 D C 0.060 176.378 176.300 0.031 0.000 1.191 34 D CA 0.352 54.361 54.000 0.016 0.000 0.828 34 D CB 0.483 41.289 40.800 0.010 0.000 0.981 34 D HN 0.539 nan 8.370 nan 0.000 0.490 35 Q N -0.875 118.954 119.800 0.049 0.000 2.360 35 Q HA 0.124 4.464 4.340 -0.000 0.000 0.261 35 Q C 0.685 176.724 176.000 0.066 0.000 0.802 35 Q CA -0.043 55.793 55.803 0.055 0.000 0.983 35 Q CB 0.766 29.545 28.738 0.068 0.000 1.211 35 Q HN 0.106 nan 8.270 nan 0.000 0.523 36 C N 4.000 123.356 119.300 0.095 0.000 2.658 36 C HA 0.191 4.651 4.460 -0.000 0.000 0.376 36 C C 0.041 175.130 174.990 0.166 0.000 1.202 36 C CA -0.053 59.045 59.018 0.134 0.000 1.435 36 C CB -1.593 26.256 27.740 0.182 0.000 2.076 36 C HN 0.152 nan 8.230 nan 0.000 0.569 37 K N 3.452 123.933 120.400 0.136 0.000 2.106 37 K HA 0.778 5.098 4.320 -0.000 0.000 0.246 37 K C -0.865 175.821 176.600 0.143 0.000 0.987 37 K CA -0.737 55.636 56.287 0.144 0.000 0.904 37 K CB 1.550 34.085 32.500 0.059 0.000 1.071 37 K HN 0.424 nan 8.250 nan 0.000 0.453 38 L N 0.155 121.438 121.223 0.100 0.000 2.455 38 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 38 L C -1.532 175.288 176.870 -0.083 0.000 0.968 38 L CA 0.066 54.870 54.840 -0.060 0.000 0.827 38 L CB 2.543 44.428 42.059 -0.289 0.000 1.317 38 L HN 0.588 nan 8.230 nan 0.000 0.407 39 T N 5.576 120.065 114.554 -0.107 0.000 2.840 39 T HA 0.743 5.093 4.350 -0.000 0.000 0.287 39 T C -1.516 173.139 174.700 -0.075 0.000 0.991 39 T CA -0.233 61.827 62.100 -0.066 0.000 0.964 39 T CB 1.181 70.026 68.868 -0.038 0.000 0.954 39 T HN 0.552 nan 8.240 nan 0.000 0.438 40 L N 3.218 124.400 121.223 -0.068 0.000 2.543 40 L HA 0.496 4.837 4.340 -0.000 0.000 0.265 40 L C -1.426 175.420 176.870 -0.041 0.000 0.945 40 L CA -0.498 54.297 54.840 -0.076 0.000 0.869 40 L CB 1.859 43.812 42.059 -0.178 0.000 1.294 40 L HN 0.461 nan 8.230 nan 0.000 0.405 41 D N 5.542 125.942 120.400 -0.001 0.000 2.345 41 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 41 D C -0.377 175.918 176.300 -0.008 0.000 1.108 41 D CA 0.600 54.618 54.000 0.030 0.000 0.894 41 D CB 1.829 42.672 40.800 0.071 0.000 1.203 41 D HN 0.472 nan 8.370 nan 0.000 0.430 42 I N 1.574 122.171 120.570 0.045 0.000 2.775 42 I HA 0.020 4.190 4.170 -0.000 0.000 0.295 42 I C -0.160 176.073 176.117 0.192 0.000 1.287 42 I CA -0.814 60.558 61.300 0.120 0.000 1.029 42 I CB 2.512 40.571 38.000 0.097 0.000 1.282 42 I HN 0.134 nan 8.210 nan 0.000 0.426 43 N N 4.968 123.842 118.700 0.291 0.000 2.400 43 N HA 0.031 4.771 4.740 -0.000 0.000 0.278 43 N C 0.319 175.901 175.510 0.121 0.000 1.247 43 N CA 0.240 53.371 53.050 0.135 0.000 0.970 43 N CB 0.862 39.364 38.487 0.026 0.000 1.312 43 N HN 0.372 nan 8.380 nan 0.000 0.488 44 V N 3.004 122.960 119.914 0.070 0.000 3.570 44 V HA -0.005 4.115 4.120 -0.000 0.000 0.293 44 V C 1.643 177.733 176.094 -0.007 0.000 1.237 44 V CA 0.656 62.970 62.300 0.023 0.000 1.226 44 V CB -0.831 31.000 31.823 0.014 0.000 1.028 44 V HN 0.668 nan 8.190 nan 0.000 0.430 45 E N -0.065 120.132 120.200 -0.006 0.000 2.414 45 E HA 0.169 4.519 4.350 -0.000 0.000 0.208 45 E C 1.556 178.143 176.600 -0.021 0.000 0.820 45 E CA 0.012 56.402 56.400 -0.018 0.000 1.143 45 E CB 0.420 30.108 29.700 -0.018 0.000 1.150 45 E HN 0.588 nan 8.360 nan 0.000 0.540 46 L N 0.582 121.783 121.223 -0.037 0.000 2.607 46 L HA 0.336 4.676 4.340 -0.000 0.000 0.228 46 L C -0.209 176.686 176.870 0.041 0.000 1.123 46 L CA -0.096 54.715 54.840 -0.049 0.000 0.890 46 L CB 0.535 42.507 42.059 -0.145 0.000 1.103 46 L HN 0.078 nan 8.230 nan 0.000 0.468 47 F N 0.635 120.520 119.950 -0.109 0.000 3.556 47 F HA 0.358 4.885 4.527 -0.000 0.000 0.439 47 F C -2.901 172.924 175.800 0.041 0.000 0.968 47 F CA -1.567 56.415 58.000 -0.030 0.000 1.448 47 F CB 0.238 39.220 39.000 -0.029 0.000 2.771 47 F HN -0.188 nan 8.300 nan 0.000 0.735 48 P HA 0.345 nan 4.420 nan 0.000 0.270 48 P C -1.150 175.810 177.300 -0.566 0.000 1.221 48 P CA -0.000 62.899 63.100 -0.335 0.000 0.788 48 P CB 0.942 32.525 31.700 -0.195 0.000 0.904 49 V N 0.172 119.903 119.914 -0.305 0.000 2.737 49 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 49 V C -0.293 175.737 176.094 -0.106 0.000 1.163 49 V CA -0.675 61.482 62.300 -0.238 0.000 0.925 49 V CB 1.630 33.353 31.823 -0.167 0.000 1.037 49 V HN 0.724 nan 8.190 nan 0.000 0.433 50 A N 3.163 125.937 122.820 -0.078 0.000 2.288 50 A HA 0.965 5.285 4.320 -0.000 0.000 0.328 50 A C 0.509 178.083 177.584 -0.015 0.000 1.123 50 A CA -0.199 51.814 52.037 -0.039 0.000 0.861 50 A CB 1.317 20.295 19.000 -0.036 0.000 1.272 50 A HN 1.893 nan 8.150 nan 0.000 0.490 51 A N 1.093 123.910 122.820 -0.005 0.000 2.550 51 A HA 0.395 4.715 4.320 -0.000 0.000 0.263 51 A C 0.315 177.907 177.584 0.012 0.000 1.065 51 A CA 1.015 53.056 52.037 0.006 0.000 0.786 51 A CB -1.159 17.845 19.000 0.006 0.000 0.985 51 A HN 1.118 nan 8.150 nan 0.000 0.518 52 Q N 1.426 121.240 119.800 0.023 0.000 2.336 52 Q HA -0.099 4.241 4.340 -0.000 0.000 0.332 52 Q C -1.110 174.911 176.000 0.034 0.000 1.265 52 Q CA 0.811 56.633 55.803 0.032 0.000 0.828 52 Q CB -0.816 27.938 28.738 0.026 0.000 0.984 52 Q HN 0.915 nan 8.270 nan 0.000 0.317 53 D N 0.356 120.787 120.400 0.051 0.000 2.552 53 D HA 0.351 4.991 4.640 -0.000 0.000 0.239 53 D C -0.294 176.057 176.300 0.085 0.000 1.139 53 D CA -0.349 53.687 54.000 0.059 0.000 0.914 53 D CB 1.650 42.484 40.800 0.057 0.000 1.461 53 D HN 0.317 nan 8.370 nan 0.000 0.462 54 S N 0.869 116.621 115.700 0.087 0.000 2.665 54 S HA 0.487 4.957 4.470 -0.000 0.000 0.230 54 S C -0.134 174.541 174.600 0.125 0.000 1.326 54 S CA -0.696 57.562 58.200 0.097 0.000 1.055 54 S CB -0.415 62.825 63.200 0.066 0.000 1.178 54 S HN 0.234 nan 8.310 nan 0.000 0.489 55 L N 2.247 123.568 121.223 0.163 0.000 2.343 55 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 55 L C 0.289 177.278 176.870 0.199 0.000 1.056 55 L CA -0.396 54.552 54.840 0.181 0.000 0.804 55 L CB 1.548 43.717 42.059 0.183 0.000 1.203 55 L HN 0.399 nan 8.230 nan 0.000 0.440 56 T N 1.836 116.494 114.554 0.172 0.000 2.758 56 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 56 T C -0.143 174.689 174.700 0.220 0.000 0.981 56 T CA -0.477 61.738 62.100 0.191 0.000 0.965 56 T CB 1.336 70.277 68.868 0.122 0.000 0.927 56 T HN 0.164 nan 8.240 nan 0.000 0.448 57 V N 3.893 123.968 119.914 0.269 0.000 2.617 57 V HA 0.735 4.855 4.120 -0.000 0.000 0.298 57 V C 0.384 176.632 176.094 0.258 0.000 1.048 57 V CA -0.423 62.005 62.300 0.213 0.000 0.964 57 V CB 1.758 33.706 31.823 0.210 0.000 1.004 57 V HN 1.045 nan 8.190 nan 0.000 0.466 58 T N 3.519 118.177 114.554 0.175 0.000 2.792 58 T HA 0.670 5.020 4.350 -0.000 0.000 0.303 58 T C -0.062 174.699 174.700 0.103 0.000 1.310 58 T CA -0.355 61.852 62.100 0.178 0.000 1.007 58 T CB 1.997 70.950 68.868 0.142 0.000 1.335 58 T HN 0.379 nan 8.240 nan 0.000 0.504 59 I N 0.054 120.701 120.570 0.129 0.000 2.872 59 I HA 0.647 4.817 4.170 -0.000 0.000 0.284 59 I C 0.133 176.303 176.117 0.089 0.000 0.511 59 I CA -0.593 60.757 61.300 0.083 0.000 3.156 59 I CB -0.078 37.966 38.000 0.073 0.000 1.529 59 I HN 0.943 nan 8.210 nan 0.000 0.540 60 A N 1.366 124.254 122.820 0.114 0.000 2.459 60 A HA -0.097 4.223 4.320 -0.000 0.000 0.685 60 A C -0.001 177.645 177.584 0.105 0.000 0.157 60 A CA 0.385 52.478 52.037 0.094 0.000 0.058 60 A CB -1.267 17.765 19.000 0.052 0.000 3.969 60 A HN 0.955 nan 8.150 nan 0.000 0.548 61 S N 0.185 115.938 115.700 0.088 0.000 2.542 61 S HA 0.785 5.255 4.470 -0.000 0.000 0.245 61 S C -0.289 174.299 174.600 -0.020 0.000 1.325 61 S CA 0.705 58.975 58.200 0.117 0.000 1.176 61 S CB 0.250 63.560 63.200 0.184 0.000 1.045 61 S HN 2.618 nan 8.310 nan 0.000 0.481 62 S N 1.687 117.228 115.700 -0.265 0.000 4.329 62 S HA -0.060 4.410 4.470 -0.000 0.000 0.097 62 S C 0.003 174.415 174.600 -0.312 0.000 0.843 62 S CA -0.803 57.224 58.200 -0.287 0.000 0.831 62 S CB -2.073 61.067 63.200 -0.098 0.000 0.824 62 S HN 0.673 nan 8.310 nan 0.000 0.735 63 L N 1.318 122.237 121.223 -0.507 0.000 2.740 63 L HA -0.076 4.264 4.340 -0.000 0.000 0.242 63 L C 2.157 178.929 176.870 -0.164 0.000 1.175 63 L CA 0.306 54.957 54.840 -0.314 0.000 0.859 63 L CB -1.129 40.722 42.059 -0.347 0.000 0.992 63 L HN 0.590 nan 8.230 nan 0.000 0.454 64 N N 1.104 119.718 118.700 -0.143 0.000 2.053 64 N HA 0.153 4.893 4.740 -0.000 0.000 0.187 64 N C 0.656 176.136 175.510 -0.049 0.000 1.089 64 N CA 0.882 53.885 53.050 -0.078 0.000 0.888 64 N CB 0.009 38.459 38.487 -0.062 0.000 1.047 64 N HN 0.082 nan 8.380 nan 0.000 0.434 77 R N 1.303 121.865 120.500 0.104 0.000 1.070 77 R HA -0.095 4.245 4.340 -0.000 0.000 0.423 77 R C 0.300 176.678 176.300 0.129 0.000 1.363 77 R CA 0.458 56.614 56.100 0.095 0.000 1.323 77 R CB -0.977 29.368 30.300 0.076 0.000 3.683 77 R HN 0.727 nan 8.270 nan 0.000 0.499 78 S N 1.331 117.101 115.700 0.117 0.000 2.553 78 S HA -0.050 4.420 4.470 -0.000 0.000 0.293 78 S C 0.033 174.763 174.600 0.216 0.000 1.296 78 S CA 0.078 58.374 58.200 0.159 0.000 1.046 78 S CB 0.449 63.719 63.200 0.117 0.000 0.810 78 S HN 0.506 nan 8.310 nan 0.000 0.505 79 W N 3.632 124.970 121.300 0.063 0.000 2.322 79 W HA 0.455 5.115 4.660 -0.000 0.000 0.307 79 W C 0.224 176.777 176.519 0.056 0.000 1.220 79 W CA -1.014 56.377 57.345 0.076 0.000 1.210 79 W CB 0.623 30.138 29.460 0.091 0.000 1.223 79 W HN 0.671 nan 8.180 nan 0.000 0.511 80 R N 6.130 126.259 120.500 -0.618 0.000 2.528 80 R HA 0.350 4.690 4.340 -0.000 0.000 0.271 80 R C -1.707 173.861 176.300 -1.220 0.000 1.056 80 R CA -1.384 54.320 56.100 -0.660 0.000 1.117 80 R CB 0.348 30.430 30.300 -0.364 0.000 1.085 80 R HN 0.329 nan 8.270 nan 0.000 0.530 81 P HA -0.012 nan 4.420 nan 0.000 0.330 81 P C -1.746 175.315 177.300 -0.399 0.000 1.436 81 P CA -0.233 62.532 63.100 -0.558 0.000 0.845 81 P CB -0.362 31.206 31.700 -0.219 0.000 2.027 82 P HA -0.041 nan 4.420 nan 0.000 0.195 82 P C 0.589 177.826 177.300 -0.105 0.000 1.086 82 P CA 0.934 63.970 63.100 -0.106 0.000 0.798 82 P CB -0.187 31.490 31.700 -0.038 0.000 0.679 83 Q N -1.567 118.192 119.800 -0.069 0.000 2.179 83 Q HA -0.268 4.072 4.340 -0.000 0.000 0.170 83 Q C 1.413 177.386 176.000 -0.045 0.000 2.751 83 Q CA 1.519 57.288 55.803 -0.057 0.000 0.600 83 Q CB -2.491 26.203 28.738 -0.073 0.000 0.583 83 Q HN 0.469 nan 8.270 nan 0.000 0.584 84 A N 1.023 123.812 122.820 -0.052 0.000 2.081 84 A HA 0.221 4.541 4.320 -0.000 0.000 0.213 84 A C 1.624 179.198 177.584 -0.018 0.000 1.374 84 A CA 1.192 53.208 52.037 -0.035 0.000 1.203 84 A CB -0.959 18.019 19.000 -0.037 0.000 0.786 84 A HN 0.600 nan 8.150 nan 0.000 0.535 85 G N -0.880 107.911 108.800 -0.016 0.000 2.448 85 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 85 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 85 G C 1.117 176.014 174.900 -0.006 0.000 1.127 85 G CA 1.147 46.243 45.100 -0.007 0.000 0.766 85 G HN 0.526 nan 8.290 nan 0.000 0.552 86 D N -1.182 119.212 120.400 -0.010 0.000 2.498 86 D HA 0.128 4.768 4.640 -0.000 0.000 0.223 86 D C 1.325 177.618 176.300 -0.011 0.000 1.125 86 D CA -0.300 53.694 54.000 -0.009 0.000 0.835 86 D CB 0.779 41.574 40.800 -0.009 0.000 1.086 86 D HN 0.153 nan 8.370 nan 0.000 0.510 87 R N 0.719 121.210 120.500 -0.015 0.000 2.840 87 R HA 0.188 4.528 4.340 -0.000 0.000 0.282 87 R C 0.711 177.003 176.300 -0.014 0.000 1.133 87 R CA -0.129 55.960 56.100 -0.018 0.000 1.208 87 R CB 0.394 30.678 30.300 -0.027 0.000 1.160 87 R HN 0.001 nan 8.270 nan 0.000 0.576 88 S N 0.500 116.190 115.700 -0.016 0.000 2.558 88 S HA 0.031 4.501 4.470 -0.000 0.000 0.293 88 S C 0.184 174.778 174.600 -0.010 0.000 1.292 88 S CA -0.121 58.070 58.200 -0.015 0.000 1.063 88 S CB 0.153 63.339 63.200 -0.023 0.000 0.831 88 S HN 0.423 nan 8.310 nan 0.000 0.499 89 L N 1.822 123.046 121.223 0.000 0.000 2.551 89 L HA 0.361 4.701 4.340 -0.000 0.000 0.248 89 L C 0.832 177.720 176.870 0.031 0.000 1.509 89 L CA -0.560 54.289 54.840 0.015 0.000 0.842 89 L CB 0.456 42.529 42.059 0.023 0.000 1.087 89 L HN 0.928 nan 8.230 nan 0.000 0.512 90 A N 0.408 123.236 122.820 0.014 0.000 2.088 90 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 90 A C 1.059 178.706 177.584 0.106 0.000 1.420 90 A CA 0.572 52.634 52.037 0.042 0.000 1.371 90 A CB -0.680 18.308 19.000 -0.020 0.000 0.788 90 A HN 0.681 nan 8.150 nan 0.000 0.575 91 D N -0.853 119.625 120.400 0.129 0.000 2.615 91 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 91 D C -0.749 175.721 176.300 0.283 0.000 1.233 91 D CA -0.317 53.799 54.000 0.194 0.000 0.829 91 D CB -0.127 40.740 40.800 0.112 0.000 1.024 91 D HN 0.174 nan 8.370 nan 0.000 0.490 92 D N 1.016 121.584 120.400 0.279 0.000 2.813 92 D HA 0.014 4.654 4.640 -0.000 0.000 0.248 92 D C -0.464 175.750 176.300 -0.143 0.000 1.254 92 D CA 0.474 54.487 54.000 0.023 0.000 0.921 92 D CB -0.320 40.404 40.800 -0.127 0.000 1.118 92 D HN 0.397 nan 8.370 nan 0.000 0.450 93 Y N -0.877 119.414 120.300 -0.014 0.000 2.876 93 Y HA 0.276 4.826 4.550 -0.000 0.000 0.317 93 Y C 0.692 176.560 175.900 -0.053 0.000 1.369 93 Y CA -1.340 56.739 58.100 -0.035 0.000 1.101 93 Y CB 0.902 39.336 38.460 -0.042 0.000 1.346 93 Y HN -0.267 nan 8.280 nan 0.000 0.505 94 D N -0.255 120.185 120.400 0.066 0.000 2.650 94 D HA 0.142 4.782 4.640 -0.000 0.000 0.265 94 D C -1.370 174.794 176.300 -0.227 0.000 1.339 94 D CA 0.362 54.315 54.000 -0.077 0.000 0.816 94 D CB 0.690 41.438 40.800 -0.087 0.000 1.091 94 D HN 0.516 nan 8.370 nan 0.000 0.483 95 Y N 0.423 120.555 120.300 -0.281 0.000 2.243 95 Y HA 0.220 4.770 4.550 0.000 0.000 0.315 95 Y C -2.085 173.692 175.900 -0.205 0.000 1.286 95 Y CA -0.775 57.145 58.100 -0.300 0.000 1.230 95 Y CB 0.888 39.010 38.460 -0.562 0.000 1.295 95 Y HN -0.278 nan 8.280 nan 0.000 0.401 96 V N 7.059 127.135 119.914 0.270 0.000 2.524 96 V HA 0.490 4.610 4.120 -0.000 0.000 0.297 96 V C -0.228 175.976 176.094 0.184 0.000 1.035 96 V CA -0.484 61.889 62.300 0.123 0.000 0.867 96 V CB 1.478 33.343 31.823 0.070 0.000 1.004 96 V HN 0.821 nan 8.190 nan 0.000 0.426 97 M N 3.097 122.764 119.600 0.111 0.000 2.734 97 M HA 0.723 5.203 4.480 -0.000 0.000 0.264 97 M C -1.203 175.294 176.300 0.327 0.000 1.080 97 M CA -0.882 54.511 55.300 0.154 0.000 0.981 97 M CB 1.798 34.321 32.600 -0.127 0.000 1.514 97 M HN 0.619 nan 8.290 nan 0.000 0.569 98 Y N -0.322 120.181 120.300 0.340 0.000 2.337 98 Y HA 0.540 5.090 4.550 0.000 0.000 0.318 98 Y C -1.130 174.863 175.900 0.154 0.000 1.258 98 Y CA -0.769 57.415 58.100 0.140 0.000 1.132 98 Y CB 0.821 39.103 38.460 -0.298 0.000 1.307 98 Y HN 0.709 nan 8.280 nan 0.000 0.428 99 G N 2.161 110.907 108.800 -0.090 0.000 3.000 99 G HA2 0.671 4.631 3.960 -0.000 0.000 0.170 99 G HA3 0.671 4.631 3.960 -0.000 0.000 0.170 99 G C -1.294 173.298 174.900 -0.513 0.000 1.160 99 G CA -0.304 44.406 45.100 -0.650 0.000 0.945 99 G HN 0.606 nan 8.290 nan 0.000 0.593 100 T N -0.574 113.637 114.554 -0.571 0.000 2.802 100 T HA 0.658 5.008 4.350 -0.000 0.000 0.311 100 T C -0.913 173.429 174.700 -0.597 0.000 1.405 100 T CA 0.244 62.089 62.100 -0.425 0.000 1.016 100 T CB 1.675 70.369 68.868 -0.291 0.000 1.352 100 T HN 1.263 nan 8.240 nan 0.000 0.498 101 A N 0.790 123.206 122.820 -0.674 0.000 2.292 101 A HA 0.728 5.048 4.320 -0.000 0.000 0.319 101 A C 0.215 177.797 177.584 -0.003 0.000 1.206 101 A CA -0.682 50.963 52.037 -0.654 0.000 0.835 101 A CB 0.233 18.684 19.000 -0.914 0.000 1.164 101 A HN 1.012 nan 8.150 nan 0.000 0.505 102 Y N 1.597 121.795 120.300 -0.170 0.000 2.284 102 Y HA 0.421 4.971 4.550 0.000 0.000 0.293 102 Y C 1.012 176.948 175.900 0.060 0.000 1.140 102 Y CA -0.101 57.962 58.100 -0.061 0.000 1.153 102 Y CB 0.007 38.413 38.460 -0.091 0.000 1.114 102 Y HN 0.488 nan 8.280 nan 0.000 0.521 103 K N 0.071 120.408 120.400 -0.105 0.000 2.281 103 K HA 0.388 4.708 4.320 -0.000 0.000 0.242 103 K C -1.972 174.751 176.600 0.205 0.000 0.971 103 K CA -0.972 55.342 56.287 0.045 0.000 0.834 103 K CB 1.418 33.805 32.500 -0.189 0.000 1.181 103 K HN 0.055 nan 8.250 nan 0.000 0.435 104 F N 1.996 121.942 119.950 -0.007 0.000 2.530 104 F HA 0.232 4.759 4.527 -0.000 0.000 0.318 104 F C 0.517 176.342 175.800 0.042 0.000 1.356 104 F CA -0.666 57.353 58.000 0.032 0.000 1.135 104 F CB 0.485 39.487 39.000 0.004 0.000 1.315 104 F HN 0.602 nan 8.300 nan 0.000 0.549 105 E N 1.159 121.478 120.200 0.200 0.000 2.478 105 E HA -0.036 4.314 4.350 -0.000 0.000 0.262 105 E C -0.325 176.338 176.600 0.104 0.000 1.243 105 E CA 0.370 56.858 56.400 0.146 0.000 1.039 105 E CB 0.587 30.418 29.700 0.219 0.000 0.983 105 E HN 0.451 nan 8.360 nan 0.000 0.479 106 E N 1.209 121.453 120.200 0.072 0.000 2.761 106 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 106 E C -1.406 175.214 176.600 0.035 0.000 1.097 106 E CA -0.375 56.054 56.400 0.048 0.000 0.773 106 E CB 1.346 31.074 29.700 0.048 0.000 1.453 106 E HN 0.277 nan 8.360 nan 0.000 0.388 107 V N 3.615 123.544 119.914 0.025 0.000 2.356 107 V HA -0.055 4.065 4.120 -0.000 0.000 0.244 107 V C 0.395 176.499 176.094 0.017 0.000 1.120 107 V CA 0.246 62.558 62.300 0.020 0.000 1.181 107 V CB -1.541 30.288 31.823 0.010 0.000 1.244 107 V HN 0.834 nan 8.190 nan 0.000 0.487 108 S N 3.303 119.015 115.700 0.019 0.000 3.576 108 S HA -0.274 4.196 4.470 -0.000 0.000 0.825 108 S C 0.507 175.117 174.600 0.018 0.000 1.712 108 S CA 0.988 59.199 58.200 0.018 0.000 1.455 108 S CB -0.434 62.776 63.200 0.016 0.000 0.308 108 S HN 0.998 nan 8.310 nan 0.000 0.672 109 K N 0.408 120.818 120.400 0.018 0.000 1.957 109 K HA -0.258 4.062 4.320 -0.000 0.000 0.155 109 K C -0.443 176.170 176.600 0.021 0.000 1.342 109 K CA 1.810 58.109 56.287 0.019 0.000 0.382 109 K CB -1.605 30.907 32.500 0.020 0.000 0.664 109 K HN 1.117 nan 8.250 nan 0.000 0.799 110 D N 1.367 121.781 120.400 0.024 0.000 2.749 110 D HA 0.305 4.945 4.640 -0.000 0.000 0.338 110 D C -0.655 175.659 176.300 0.023 0.000 1.236 110 D CA -0.105 53.910 54.000 0.026 0.000 0.845 110 D CB -0.085 40.734 40.800 0.032 0.000 1.080 110 D HN 0.265 nan 8.370 nan 0.000 0.497 111 L N 1.240 122.472 121.223 0.014 0.000 2.384 111 L HA 0.439 4.779 4.340 -0.000 0.000 0.261 111 L C -0.029 176.834 176.870 -0.013 0.000 1.024 111 L CA -0.566 54.274 54.840 0.000 0.000 0.899 111 L CB 1.435 43.496 42.059 0.003 0.000 1.243 111 L HN 0.063 nan 8.230 nan 0.000 0.449 112 I N 2.654 123.208 120.570 -0.026 0.000 2.352 112 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 112 I C 0.462 176.519 176.117 -0.100 0.000 1.036 112 I CA -0.052 61.230 61.300 -0.029 0.000 1.336 112 I CB 1.449 39.452 38.000 0.004 0.000 1.407 112 I HN 0.559 nan 8.210 nan 0.000 0.497 113 A N 7.157 129.908 122.820 -0.116 0.000 2.319 113 A HA 0.689 5.009 4.320 -0.000 0.000 0.310 113 A C -0.550 176.836 177.584 -0.330 0.000 1.152 113 A CA -0.557 51.339 52.037 -0.234 0.000 0.783 113 A CB 1.315 20.176 19.000 -0.232 0.000 1.184 113 A HN 0.549 nan 8.150 nan 0.000 0.474 114 V N 0.447 120.088 119.914 -0.454 0.000 2.532 114 V HA 0.764 4.884 4.120 -0.000 0.000 0.295 114 V C -0.969 174.847 176.094 -0.463 0.000 1.041 114 V CA -0.864 61.093 62.300 -0.573 0.000 0.926 114 V CB 0.713 32.054 31.823 -0.803 0.000 0.992 114 V HN 0.642 nan 8.190 nan 0.000 0.457 115 Y N 3.197 123.254 120.300 -0.405 0.000 2.334 115 Y HA 0.729 5.279 4.550 -0.000 0.000 0.328 115 Y C -0.430 175.363 175.900 -0.177 0.000 1.130 115 Y CA -0.429 57.455 58.100 -0.360 0.000 1.163 115 Y CB 1.543 39.487 38.460 -0.859 0.000 1.207 115 Y HN 0.684 nan 8.280 nan 0.000 0.471 116 Y N 0.337 120.706 120.300 0.115 0.000 2.462 116 Y HA 0.538 5.088 4.550 -0.000 0.000 0.346 116 Y C -0.326 175.754 175.900 0.300 0.000 0.976 116 Y CA -0.966 57.242 58.100 0.179 0.000 1.044 116 Y CB 2.548 41.059 38.460 0.085 0.000 1.230 116 Y HN 0.482 nan 8.280 nan 0.000 0.455 117 S N 3.137 118.828 115.700 -0.015 0.000 2.614 117 S HA 0.672 5.142 4.470 -0.000 0.000 0.288 117 S C -1.862 172.488 174.600 -0.417 0.000 1.137 117 S CA -0.481 57.649 58.200 -0.115 0.000 0.992 117 S CB 0.086 63.054 63.200 -0.386 0.000 1.026 117 S HN 0.386 nan 8.310 nan 0.000 0.486 118 F N 3.193 123.139 119.950 -0.006 0.000 2.359 118 F HA 0.474 5.001 4.527 -0.000 0.000 0.369 118 F C 1.471 177.222 175.800 -0.083 0.000 1.084 118 F CA -0.553 57.422 58.000 -0.041 0.000 1.096 118 F CB 1.026 40.034 39.000 0.013 0.000 1.335 118 F HN 0.860 nan 8.300 nan 0.000 0.457 119 G N 1.458 110.228 108.800 -0.050 0.000 2.256 119 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.279 119 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.279 119 G C 1.118 175.989 174.900 -0.048 0.000 0.998 119 G CA 0.840 45.896 45.100 -0.074 0.000 0.720 119 G HN 1.691 nan 8.290 nan 0.000 0.521 120 G N -1.985 106.804 108.800 -0.019 0.000 2.559 120 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.202 120 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.202 120 G C 0.073 174.999 174.900 0.042 0.000 0.992 120 G CA -0.067 45.024 45.100 -0.015 0.000 0.764 120 G HN 1.000 nan 8.290 nan 0.000 0.525 121 L N 2.706 124.003 121.223 0.123 0.000 2.283 121 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 121 L C 0.862 177.914 176.870 0.303 0.000 1.033 121 L CA -0.747 54.196 54.840 0.171 0.000 0.848 121 L CB 1.038 43.183 42.059 0.142 0.000 1.226 121 L HN 0.023 nan 8.230 nan 0.000 0.429 122 L N 3.495 124.859 121.223 0.236 0.000 2.470 122 L HA 0.504 4.844 4.340 -0.000 0.000 0.243 122 L C 0.071 177.123 176.870 0.304 0.000 1.227 122 L CA -0.061 54.963 54.840 0.307 0.000 0.824 122 L CB 0.759 42.983 42.059 0.275 0.000 1.175 122 L HN 0.653 nan 8.230 nan 0.000 0.503 123 M N 1.008 120.795 119.600 0.311 0.000 2.529 123 M HA 0.322 4.802 4.480 -0.000 0.000 0.291 123 M C -1.939 174.387 176.300 0.044 0.000 1.093 123 M CA -0.524 54.880 55.300 0.174 0.000 0.890 123 M CB 2.021 34.764 32.600 0.238 0.000 1.794 123 M HN 0.644 nan 8.290 nan 0.000 0.524 124 R N 3.383 123.812 120.500 -0.118 0.000 2.621 124 R HA 0.829 5.169 4.340 -0.000 0.000 0.292 124 R C -2.287 173.834 176.300 -0.298 0.000 0.969 124 R CA -0.612 55.282 56.100 -0.345 0.000 0.887 124 R CB 2.131 32.204 30.300 -0.380 0.000 1.180 124 R HN 0.732 nan 8.270 nan 0.000 0.450 125 L N 1.692 122.697 121.223 -0.363 0.000 2.309 125 L HA 0.606 4.946 4.340 -0.000 0.000 0.261 125 L C -1.232 175.480 176.870 -0.264 0.000 1.021 125 L CA -0.350 54.316 54.840 -0.290 0.000 0.823 125 L CB 2.243 44.078 42.059 -0.374 0.000 1.366 125 L HN 0.805 nan 8.230 nan 0.000 0.423 126 E N 0.387 120.486 120.200 -0.168 0.000 2.372 126 E HA 0.659 5.009 4.350 -0.000 0.000 0.279 126 E C -0.805 175.740 176.600 -0.091 0.000 0.946 126 E CA 0.092 56.412 56.400 -0.132 0.000 0.769 126 E CB 2.000 31.651 29.700 -0.082 0.000 1.230 126 E HN 0.861 nan 8.360 nan 0.000 0.442 127 G N 2.250 110.986 108.800 -0.107 0.000 2.520 127 G HA2 0.070 4.030 3.960 -0.000 0.000 0.067 127 G HA3 0.070 4.030 3.960 -0.000 0.000 0.067 127 G C -0.893 173.945 174.900 -0.104 0.000 0.977 127 G CA 0.049 45.100 45.100 -0.081 0.000 1.152 127 G HN 0.527 nan 8.290 nan 0.000 0.479 128 N N -0.940 117.619 118.700 -0.235 0.000 3.811 128 N HA 0.003 4.743 4.740 -0.000 0.000 0.112 128 N C -0.247 175.268 175.510 0.008 0.000 0.877 128 N CA 0.759 53.749 53.050 -0.099 0.000 3.054 128 N CB -0.368 38.135 38.487 0.026 0.000 1.325 128 N HN 0.864 nan 8.380 nan 0.000 0.799 129 Y N -0.980 119.368 120.300 0.080 0.000 2.648 129 Y HA 0.467 5.017 4.550 0.000 0.000 0.270 129 Y C 0.351 176.312 175.900 0.101 0.000 1.043 129 Y CA -0.401 57.750 58.100 0.084 0.000 1.238 129 Y CB -0.103 38.406 38.460 0.082 0.000 1.385 129 Y HN -0.094 nan 8.280 nan 0.000 0.569 130 R N 1.561 122.083 120.500 0.036 0.000 4.680 130 R HA 0.248 4.588 4.340 -0.000 0.000 0.222 130 R C 0.355 176.715 176.300 0.100 0.000 1.803 130 R CA -0.063 56.114 56.100 0.128 0.000 1.560 130 R CB -1.168 29.183 30.300 0.085 0.000 1.412 130 R HN 0.327 nan 8.270 nan 0.000 0.815 131 N N 0.520 119.285 118.700 0.109 0.000 2.244 131 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 131 N C 0.486 176.049 175.510 0.088 0.000 1.016 131 N CA 1.122 54.226 53.050 0.090 0.000 0.866 131 N CB 0.267 38.805 38.487 0.086 0.000 0.980 131 N HN 0.356 nan 8.380 nan 0.000 0.430 132 L N 0.364 121.645 121.223 0.097 0.000 3.202 132 L HA 0.279 4.619 4.340 -0.000 0.000 0.278 132 L C 0.568 177.499 176.870 0.101 0.000 1.268 132 L CA -0.164 54.728 54.840 0.086 0.000 1.034 132 L CB 0.287 42.390 42.059 0.073 0.000 1.407 132 L HN -0.037 nan 8.230 nan 0.000 0.581 133 N N -0.760 118.013 118.700 0.122 0.000 2.909 133 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 133 N C 0.529 176.127 175.510 0.146 0.000 1.018 133 N CA 0.038 53.172 53.050 0.140 0.000 1.068 133 N CB 0.322 38.918 38.487 0.181 0.000 1.651 133 N HN 0.120 nan 8.380 nan 0.000 0.509 134 N N 2.980 121.770 118.700 0.150 0.000 2.454 134 N HA 0.081 4.821 4.740 -0.000 0.000 0.285 134 N C -0.169 175.494 175.510 0.256 0.000 1.233 134 N CA 0.183 53.346 53.050 0.187 0.000 1.036 134 N CB -0.007 38.572 38.487 0.153 0.000 1.423 134 N HN 0.233 nan 8.380 nan 0.000 0.495 135 L N 2.161 123.516 121.223 0.220 0.000 2.476 135 L HA 0.034 4.374 4.340 -0.000 0.000 0.264 135 L C 1.544 178.573 176.870 0.266 0.000 1.224 135 L CA 0.189 55.137 54.840 0.180 0.000 0.821 135 L CB 0.565 42.706 42.059 0.138 0.000 1.101 135 L HN 0.278 nan 8.230 nan 0.000 0.488 136 K N 0.640 121.092 120.400 0.086 0.000 2.410 136 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 136 K C -0.082 176.548 176.600 0.050 0.000 1.023 136 K CA -0.102 56.172 56.287 -0.021 0.000 1.149 136 K CB 0.297 32.523 32.500 -0.457 0.000 0.859 136 K HN 0.513 nan 8.250 nan 0.000 0.514 137 Q N 0.934 120.790 119.800 0.093 0.000 2.382 137 Q HA 0.007 4.347 4.340 -0.000 0.000 0.229 137 Q C 1.011 177.050 176.000 0.064 0.000 1.006 137 Q CA -0.045 55.800 55.803 0.070 0.000 0.916 137 Q CB 0.989 29.781 28.738 0.089 0.000 1.235 137 Q HN 0.208 nan 8.270 nan 0.000 0.512 138 E N 1.492 121.717 120.200 0.042 0.000 2.028 138 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 138 E C -0.189 176.481 176.600 0.117 0.000 0.988 138 E CA 0.417 56.822 56.400 0.009 0.000 0.799 138 E CB 0.169 29.862 29.700 -0.012 0.000 0.755 138 E HN 0.463 nan 8.360 nan 0.000 0.447 139 N N 0.804 119.628 118.700 0.207 0.000 2.293 139 N HA 0.076 4.816 4.740 -0.000 0.000 0.253 139 N C -0.840 174.848 175.510 0.297 0.000 1.248 139 N CA 1.370 54.610 53.050 0.317 0.000 0.845 139 N CB 1.178 39.806 38.487 0.235 0.000 1.073 139 N HN 0.378 nan 8.380 nan 0.000 0.464 140 A N 2.597 125.591 122.820 0.289 0.000 1.476 140 A HA 0.174 4.494 4.320 -0.000 0.000 0.244 140 A C -1.669 176.089 177.584 0.290 0.000 1.127 140 A CA -0.749 51.492 52.037 0.339 0.000 0.900 140 A CB -0.737 18.598 19.000 0.558 0.000 0.969 140 A HN 0.439 nan 8.150 nan 0.000 0.390 141 Y N 1.220 121.535 120.300 0.023 0.000 2.316 141 Y HA 0.577 5.127 4.550 0.000 0.000 0.331 141 Y C 0.531 176.459 175.900 0.048 0.000 1.083 141 Y CA -0.475 57.638 58.100 0.021 0.000 1.206 141 Y CB 1.048 39.429 38.460 -0.132 0.000 1.195 141 Y HN 0.678 nan 8.280 nan 0.000 0.497 142 L N 3.831 125.173 121.223 0.199 0.000 2.387 142 L HA 0.715 5.055 4.340 -0.000 0.000 0.266 142 L C -1.313 175.455 176.870 -0.171 0.000 1.059 142 L CA -0.676 54.147 54.840 -0.029 0.000 0.801 142 L CB 1.090 43.024 42.059 -0.209 0.000 1.223 142 L HN 0.513 nan 8.230 nan 0.000 0.456 143 L N 3.925 124.974 121.223 -0.290 0.000 2.513 143 L HA 0.607 4.947 4.340 -0.000 0.000 0.261 143 L C -1.092 175.608 176.870 -0.284 0.000 0.945 143 L CA -0.074 54.459 54.840 -0.511 0.000 0.848 143 L CB 1.871 43.216 42.059 -1.190 0.000 1.334 143 L HN 0.379 nan 8.230 nan 0.000 0.407 144 I N 2.090 122.584 120.570 -0.126 0.000 2.722 144 I HA 0.724 4.894 4.170 -0.000 0.000 0.295 144 I C -0.896 175.311 176.117 0.150 0.000 1.161 144 I CA -0.702 60.610 61.300 0.020 0.000 1.032 144 I CB 2.547 40.411 38.000 -0.226 0.000 1.244 144 I HN 0.711 nan 8.210 nan 0.000 0.421 145 R N 4.307 124.893 120.500 0.143 0.000 2.668 145 R HA 0.878 5.218 4.340 -0.000 0.000 0.272 145 R C -0.961 175.400 176.300 0.102 0.000 1.019 145 R CA -0.870 55.271 56.100 0.068 0.000 0.894 145 R CB 2.279 32.552 30.300 -0.045 0.000 1.228 145 R HN 0.731 nan 8.270 nan 0.000 0.460 146 R N 0.000 120.576 120.500 0.127 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.197 56.100 0.162 0.000 0.921 146 R CB 0.000 30.361 30.300 0.102 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535