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 1twg_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 0.000 174.619 174.600 0.031 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 N N 0.540 119.261 118.700 0.035 0.000 3.439 3 N HA 0.690 5.430 4.740 -0.000 0.000 0.313 3 N C -1.193 174.343 175.510 0.043 0.000 1.598 3 N CA -0.164 52.913 53.050 0.044 0.000 0.830 3 N CB 1.971 40.493 38.487 0.059 0.000 1.849 3 N HN 0.882 nan 8.380 nan 0.000 0.598 4 T N -1.505 113.086 114.554 0.061 0.000 2.804 4 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 4 T C -0.256 174.510 174.700 0.109 0.000 1.099 4 T CA -0.389 61.759 62.100 0.080 0.000 1.011 4 T CB 1.090 70.010 68.868 0.087 0.000 1.291 4 T HN 0.486 nan 8.240 nan 0.000 0.523 5 L N -1.038 120.275 121.223 0.150 0.000 4.757 5 L HA 0.614 4.954 4.340 -0.000 0.000 0.477 5 L C -0.270 176.773 176.870 0.289 0.000 0.932 5 L CA -0.801 54.146 54.840 0.179 0.000 1.868 5 L CB 0.040 42.189 42.059 0.150 0.000 1.883 5 L HN 0.672 nan 8.230 nan 0.000 0.620 6 F N 0.949 120.950 119.950 0.084 0.000 2.713 6 F HA 0.745 5.272 4.527 -0.000 0.000 0.311 6 F C -2.323 173.550 175.800 0.122 0.000 1.141 6 F CA -0.430 57.631 58.000 0.102 0.000 0.939 6 F CB 1.965 41.012 39.000 0.079 0.000 1.325 6 F HN 0.014 nan 8.300 nan 0.000 0.453 7 D N 3.003 123.204 120.400 -0.333 0.000 2.419 7 D HA 0.252 4.892 4.640 -0.000 0.000 0.194 7 D C -2.413 173.624 176.300 -0.439 0.000 1.096 7 D CA -0.116 53.832 54.000 -0.088 0.000 0.821 7 D CB 1.566 42.398 40.800 0.052 0.000 3.027 7 D HN 0.897 nan 8.370 nan 0.000 0.479 8 D N 1.991 122.299 120.400 -0.153 0.000 2.879 8 D HA 0.397 5.037 4.640 -0.000 0.000 0.346 8 D C -1.150 175.140 176.300 -0.017 0.000 1.390 8 D CA -0.342 53.532 54.000 -0.210 0.000 0.838 8 D CB 1.210 41.781 40.800 -0.381 0.000 1.416 8 D HN 0.415 nan 8.370 nan 0.000 0.493 9 I N 1.278 121.743 120.570 -0.174 0.000 2.533 9 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 9 I C -0.855 175.130 176.117 -0.220 0.000 1.056 9 I CA -0.624 60.660 61.300 -0.027 0.000 1.057 9 I CB 1.658 39.650 38.000 -0.014 0.000 1.240 9 I HN 0.166 nan 8.210 nan 0.000 0.423 10 F N 2.877 122.872 119.950 0.075 0.000 2.556 10 F HA 0.583 5.109 4.527 -0.000 0.000 0.327 10 F C 0.123 175.956 175.800 0.055 0.000 1.059 10 F CA -0.903 57.140 58.000 0.071 0.000 0.953 10 F CB 1.374 40.422 39.000 0.080 0.000 1.227 10 F HN 0.289 nan 8.300 nan 0.000 0.478 11 Q N 1.122 121.082 119.800 0.267 0.000 2.325 11 Q HA 0.552 4.892 4.340 -0.000 0.000 0.262 11 Q C -1.513 174.586 176.000 0.165 0.000 0.968 11 Q CA -0.431 55.469 55.803 0.162 0.000 0.877 11 Q CB 1.604 30.406 28.738 0.108 0.000 1.253 11 Q HN 0.515 nan 8.270 nan 0.000 0.448 12 V N 4.227 124.214 119.914 0.121 0.000 2.368 12 V HA 0.143 4.263 4.120 -0.000 0.000 0.266 12 V C 0.587 176.723 176.094 0.069 0.000 1.045 12 V CA 0.184 62.539 62.300 0.092 0.000 0.899 12 V CB 1.023 32.891 31.823 0.074 0.000 1.006 12 V HN 1.020 nan 8.190 nan 0.000 0.470 13 S N 3.552 119.292 115.700 0.067 0.000 2.461 13 S HA 0.125 4.595 4.470 -0.000 0.000 0.228 13 S C 0.469 175.094 174.600 0.042 0.000 1.005 13 S CA 0.189 58.421 58.200 0.053 0.000 0.942 13 S CB 0.175 63.407 63.200 0.053 0.000 0.776 13 S HN 0.825 nan 8.310 nan 0.000 0.514 14 E N -0.251 119.974 120.200 0.042 0.000 2.537 14 E HA 0.367 4.717 4.350 -0.000 0.000 0.301 14 E C -2.143 174.478 176.600 0.035 0.000 0.990 14 E CA -0.244 56.177 56.400 0.036 0.000 0.828 14 E CB 2.319 32.040 29.700 0.035 0.000 1.243 14 E HN -0.064 nan 8.360 nan 0.000 0.414 15 V N 3.322 123.256 119.914 0.032 0.000 2.398 15 V HA 0.220 4.340 4.120 -0.000 0.000 0.282 15 V C -0.960 175.155 176.094 0.034 0.000 1.014 15 V CA -0.657 61.663 62.300 0.035 0.000 0.838 15 V CB 1.599 33.441 31.823 0.032 0.000 1.018 15 V HN 0.600 nan 8.190 nan 0.000 0.432 16 D N 7.228 127.652 120.400 0.040 0.000 2.249 16 D HA 0.447 5.087 4.640 -0.000 0.000 0.246 16 D C -1.778 174.557 176.300 0.057 0.000 1.114 16 D CA -1.767 52.257 54.000 0.039 0.000 0.854 16 D CB 2.326 43.149 40.800 0.040 0.000 1.132 16 D HN 0.266 nan 8.370 nan 0.000 0.461 17 P HA 0.214 nan 4.420 nan 0.000 0.272 17 P C 0.428 177.762 177.300 0.056 0.000 1.408 17 P CA -0.372 62.779 63.100 0.085 0.000 0.996 17 P CB 0.316 32.058 31.700 0.069 0.000 1.481 18 G N 1.975 110.764 108.800 -0.018 0.000 2.349 18 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.279 18 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.279 18 G C 0.671 175.396 174.900 -0.291 0.000 0.739 18 G CA 0.095 45.123 45.100 -0.121 0.000 1.132 18 G HN 0.072 nan 8.290 nan 0.000 0.306 19 R N 0.464 120.851 120.500 -0.190 0.000 1.990 19 R HA -0.186 4.154 4.340 -0.000 0.000 0.170 19 R C 0.769 177.010 176.300 -0.099 0.000 0.838 19 R CA 1.584 57.539 56.100 -0.242 0.000 1.832 19 R CB -1.902 28.189 30.300 -0.348 0.000 0.858 19 R HN 0.667 nan 8.270 nan 0.000 0.637 20 Y N 1.900 122.208 120.300 0.013 0.000 2.330 20 Y HA 0.182 4.732 4.550 -0.000 0.000 0.341 20 Y C 1.886 177.795 175.900 0.015 0.000 1.278 20 Y CA 0.069 58.178 58.100 0.015 0.000 1.453 20 Y CB 0.320 38.792 38.460 0.020 0.000 1.342 20 Y HN 0.082 nan 8.280 nan 0.000 0.590 21 N N 0.334 119.144 118.700 0.182 0.000 2.397 21 N HA 0.030 4.770 4.740 -0.000 0.000 0.190 21 N C 0.435 175.990 175.510 0.076 0.000 1.099 21 N CA 0.334 53.444 53.050 0.099 0.000 0.876 21 N CB 0.369 38.895 38.487 0.065 0.000 1.143 21 N HN 0.578 nan 8.380 nan 0.000 0.468 22 K N 0.806 121.244 120.400 0.063 0.000 2.358 22 K HA 0.293 4.613 4.320 -0.000 0.000 0.200 22 K C -0.109 176.517 176.600 0.043 0.000 1.030 22 K CA 0.152 56.463 56.287 0.041 0.000 1.097 22 K CB 1.625 34.133 32.500 0.015 0.000 0.862 22 K HN -0.132 nan 8.250 nan 0.000 0.534 23 V N 0.879 120.826 119.914 0.054 0.000 2.876 23 V HA 0.376 4.495 4.120 -0.000 0.000 0.312 23 V C -0.765 175.401 176.094 0.120 0.000 1.085 23 V CA -0.873 61.452 62.300 0.041 0.000 0.945 23 V CB 2.151 33.927 31.823 -0.079 0.000 1.017 23 V HN 0.153 nan 8.190 nan 0.000 0.428 24 C N 2.580 121.948 119.300 0.113 0.000 3.170 24 C HA 0.582 5.042 4.460 -0.000 0.000 0.319 24 C C -0.271 174.781 174.990 0.104 0.000 1.260 24 C CA -1.043 58.048 59.018 0.122 0.000 1.374 24 C CB 2.286 30.080 27.740 0.090 0.000 1.739 24 C HN 0.963 nan 8.230 nan 0.000 0.479 25 R N 1.595 122.155 120.500 0.101 0.000 2.239 25 R HA 0.618 4.958 4.340 -0.000 0.000 0.332 25 R C -1.224 175.106 176.300 0.050 0.000 0.988 25 R CA -0.392 55.754 56.100 0.077 0.000 0.859 25 R CB 0.179 30.534 30.300 0.092 0.000 1.148 25 R HN 0.645 nan 8.270 nan 0.000 0.482 26 I N 3.332 123.921 120.570 0.031 0.000 2.416 26 I HA 0.044 4.213 4.170 -0.000 0.000 0.288 26 I C 0.244 176.367 176.117 0.010 0.000 1.051 26 I CA 0.365 61.676 61.300 0.018 0.000 1.375 26 I CB 1.406 39.402 38.000 -0.006 0.000 1.407 26 I HN 0.516 nan 8.210 nan 0.000 0.516 27 E N 5.542 125.758 120.200 0.025 0.000 1.993 27 E HA 0.570 4.920 4.350 -0.000 0.000 0.271 27 E C -0.699 175.928 176.600 0.045 0.000 1.008 27 E CA -0.377 56.042 56.400 0.031 0.000 0.814 27 E CB 0.664 30.387 29.700 0.038 0.000 1.098 27 E HN 0.694 nan 8.360 nan 0.000 0.407 28 A N 2.559 125.406 122.820 0.045 0.000 2.306 28 A HA 0.811 5.131 4.320 -0.000 0.000 0.330 28 A C -0.284 177.430 177.584 0.216 0.000 1.146 28 A CA -0.449 51.657 52.037 0.115 0.000 0.827 28 A CB 1.241 20.280 19.000 0.065 0.000 1.178 28 A HN 0.617 nan 8.150 nan 0.000 0.490 29 A N 0.703 123.686 122.820 0.272 0.000 2.282 29 A HA 0.668 4.988 4.320 -0.000 0.000 0.319 29 A C 0.490 178.249 177.584 0.292 0.000 1.121 29 A CA -0.305 51.898 52.037 0.277 0.000 0.836 29 A CB 0.574 19.656 19.000 0.137 0.000 1.146 29 A HN 0.997 nan 8.150 nan 0.000 0.494 30 S N 0.458 116.172 115.700 0.023 0.000 2.499 30 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 30 S C 0.445 174.978 174.600 -0.112 0.000 1.257 30 S CA -0.105 57.933 58.200 -0.270 0.000 1.050 30 S CB -0.144 62.924 63.200 -0.221 0.000 0.937 30 S HN 0.897 nan 8.310 nan 0.000 0.490 31 T N 3.229 117.703 114.554 -0.133 0.000 2.737 31 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 31 T C 0.657 175.293 174.700 -0.107 0.000 0.922 31 T CA -0.257 61.794 62.100 -0.082 0.000 1.079 31 T CB 0.483 69.315 68.868 -0.059 0.000 0.892 31 T HN 0.747 nan 8.240 nan 0.000 0.514 32 T N 1.930 116.435 114.554 -0.083 0.000 14.159 32 T HA -0.155 4.195 4.350 -0.000 0.000 0.417 32 T C -0.624 174.036 174.700 -0.067 0.000 1.451 32 T CA -0.538 61.505 62.100 -0.095 0.000 2.342 32 T CB -1.063 67.721 68.868 -0.141 0.000 2.739 32 T HN 0.652 nan 8.240 nan 0.000 0.173 33 Q N 2.472 122.236 119.800 -0.059 0.000 2.307 33 Q HA 0.432 4.772 4.340 -0.000 0.000 0.259 33 Q C 0.402 176.418 176.000 0.026 0.000 0.998 33 Q CA 0.011 55.809 55.803 -0.009 0.000 0.923 33 Q CB 0.913 29.674 28.738 0.038 0.000 1.196 33 Q HN 0.419 nan 8.270 nan 0.000 0.416 34 D N 2.179 122.593 120.400 0.022 0.000 2.228 34 D HA -0.226 4.414 4.640 -0.000 0.000 0.203 34 D C 1.101 177.435 176.300 0.056 0.000 0.988 34 D CA 1.632 55.651 54.000 0.033 0.000 0.864 34 D CB 0.472 41.287 40.800 0.025 0.000 0.928 34 D HN 0.662 nan 8.370 nan 0.000 0.469 35 Q N -0.668 119.180 119.800 0.081 0.000 2.159 35 Q HA 0.086 4.426 4.340 -0.000 0.000 0.194 35 Q C 1.265 177.340 176.000 0.126 0.000 0.968 35 Q CA 0.341 56.205 55.803 0.100 0.000 0.837 35 Q CB -0.450 28.355 28.738 0.112 0.000 0.920 35 Q HN 0.288 nan 8.270 nan 0.000 0.485 36 C N 2.458 121.869 119.300 0.184 0.000 2.657 36 C HA 0.405 4.865 4.460 -0.000 0.000 0.404 36 C C -0.138 175.008 174.990 0.261 0.000 1.369 36 C CA -0.426 58.733 59.018 0.234 0.000 1.665 36 C CB -1.053 26.898 27.740 0.351 0.000 2.453 36 C HN 0.295 nan 8.230 nan 0.000 0.599 37 K N 3.682 124.230 120.400 0.246 0.000 2.328 37 K HA 0.752 5.072 4.320 -0.000 0.000 0.246 37 K C -1.359 175.331 176.600 0.149 0.000 0.955 37 K CA -0.751 55.676 56.287 0.234 0.000 0.817 37 K CB 1.494 34.066 32.500 0.120 0.000 1.208 37 K HN 0.662 nan 8.250 nan 0.000 0.432 38 L N 1.956 123.215 121.223 0.061 0.000 2.325 38 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 38 L C -1.179 175.640 176.870 -0.085 0.000 1.004 38 L CA 0.144 54.884 54.840 -0.167 0.000 0.823 38 L CB 1.841 43.584 42.059 -0.526 0.000 1.236 38 L HN 0.581 nan 8.230 nan 0.000 0.415 39 T N 5.797 120.308 114.554 -0.072 0.000 2.824 39 T HA 0.789 5.139 4.350 -0.000 0.000 0.282 39 T C -1.159 173.529 174.700 -0.021 0.000 0.993 39 T CA -0.432 61.652 62.100 -0.027 0.000 0.967 39 T CB 1.481 70.356 68.868 0.011 0.000 0.960 39 T HN 0.544 nan 8.240 nan 0.000 0.441 40 L N 1.357 122.573 121.223 -0.013 0.000 2.672 40 L HA 0.550 4.889 4.340 -0.000 0.000 0.256 40 L C -1.962 174.917 176.870 0.016 0.000 0.946 40 L CA -0.627 54.216 54.840 0.005 0.000 0.889 40 L CB 1.978 44.005 42.059 -0.053 0.000 1.441 40 L HN 0.391 nan 8.230 nan 0.000 0.418 41 D N 3.896 124.331 120.400 0.059 0.000 2.308 41 D HA 0.566 5.206 4.640 -0.000 0.000 0.251 41 D C -0.668 175.667 176.300 0.058 0.000 1.127 41 D CA 0.569 54.614 54.000 0.074 0.000 0.876 41 D CB 1.886 42.752 40.800 0.109 0.000 1.176 41 D HN 0.534 nan 8.370 nan 0.000 0.446 42 I N 2.071 122.688 120.570 0.079 0.000 2.722 42 I HA 0.047 4.217 4.170 -0.000 0.000 0.295 42 I C -0.107 176.122 176.117 0.186 0.000 1.161 42 I CA -0.838 60.545 61.300 0.138 0.000 1.032 42 I CB 2.444 40.479 38.000 0.057 0.000 1.244 42 I HN 0.113 nan 8.210 nan 0.000 0.421 43 N N 4.977 123.834 118.700 0.263 0.000 2.406 43 N HA 0.035 4.775 4.740 -0.000 0.000 0.269 43 N C 0.474 176.112 175.510 0.213 0.000 1.210 43 N CA 0.413 53.570 53.050 0.179 0.000 0.966 43 N CB 1.088 39.627 38.487 0.087 0.000 1.293 43 N HN 0.425 nan 8.380 nan 0.000 0.491 44 V N 3.193 123.192 119.914 0.141 0.000 3.380 44 V HA -0.029 4.091 4.120 -0.000 0.000 0.268 44 V C 1.901 178.039 176.094 0.073 0.000 1.168 44 V CA 1.066 63.434 62.300 0.113 0.000 1.156 44 V CB -0.342 31.526 31.823 0.074 0.000 0.785 44 V HN 0.650 nan 8.190 nan 0.000 0.487 45 E N -0.487 119.758 120.200 0.074 0.000 2.201 45 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 45 E C 1.857 178.487 176.600 0.049 0.000 0.957 45 E CA 0.146 56.572 56.400 0.044 0.000 0.858 45 E CB 0.216 29.936 29.700 0.033 0.000 0.816 45 E HN 0.461 nan 8.360 nan 0.000 0.475 46 L N 0.452 121.720 121.223 0.075 0.000 2.622 46 L HA 0.055 4.395 4.340 -0.000 0.000 0.233 46 L C -0.013 176.999 176.870 0.237 0.000 1.156 46 L CA 0.440 55.337 54.840 0.095 0.000 0.866 46 L CB 0.090 42.173 42.059 0.041 0.000 0.980 46 L HN 0.097 nan 8.230 nan 0.000 0.448 47 F N 0.419 120.435 119.950 0.111 0.000 3.819 47 F HA 0.264 4.791 4.527 -0.000 0.000 0.429 47 F C -2.792 173.085 175.800 0.128 0.000 0.922 47 F CA -1.470 56.637 58.000 0.179 0.000 1.630 47 F CB 0.401 39.677 39.000 0.459 0.000 2.537 47 F HN -0.206 nan 8.300 nan 0.000 0.827 48 P HA 0.531 nan 4.420 nan 0.000 0.273 48 P C -1.121 175.913 177.300 -0.444 0.000 1.250 48 P CA -0.252 62.680 63.100 -0.280 0.000 0.793 48 P CB 1.761 33.342 31.700 -0.198 0.000 1.011 49 V N -0.256 119.548 119.914 -0.182 0.000 2.852 49 V HA 0.596 4.716 4.120 -0.000 0.000 0.300 49 V C -0.455 175.616 176.094 -0.037 0.000 1.205 49 V CA -0.673 61.566 62.300 -0.101 0.000 0.940 49 V CB 1.859 33.685 31.823 0.005 0.000 1.047 49 V HN 0.804 nan 8.190 nan 0.000 0.429 50 A N 3.026 125.833 122.820 -0.021 0.000 2.322 50 A HA 1.006 5.326 4.320 -0.000 0.000 0.327 50 A C 0.261 177.854 177.584 0.014 0.000 1.134 50 A CA -0.073 51.961 52.037 -0.005 0.000 0.831 50 A CB 1.519 20.512 19.000 -0.012 0.000 1.288 50 A HN 1.726 nan 8.150 nan 0.000 0.472 51 A N -0.055 122.774 122.820 0.016 0.000 2.466 51 A HA 0.363 4.683 4.320 -0.000 0.000 0.238 51 A C 1.064 178.664 177.584 0.026 0.000 1.074 51 A CA 0.742 52.793 52.037 0.024 0.000 0.774 51 A CB -0.133 18.880 19.000 0.021 0.000 1.015 51 A HN 1.313 nan 8.150 nan 0.000 0.498 52 Q N -0.564 119.257 119.800 0.034 0.000 2.178 52 Q HA -0.323 4.017 4.340 -0.000 0.000 0.206 52 Q C 0.168 176.194 176.000 0.044 0.000 0.782 52 Q CA 1.773 57.600 55.803 0.039 0.000 1.422 52 Q CB -1.072 27.684 28.738 0.032 0.000 1.967 52 Q HN 1.010 nan 8.270 nan 0.000 0.593 53 D N -0.082 120.343 120.400 0.041 0.000 2.309 53 D HA 0.067 4.707 4.640 -0.000 0.000 0.232 53 D C 0.343 176.687 176.300 0.073 0.000 1.319 53 D CA 1.441 55.470 54.000 0.049 0.000 0.884 53 D CB 0.314 41.142 40.800 0.046 0.000 1.237 53 D HN 0.379 nan 8.370 nan 0.000 0.507 54 S N -0.647 115.103 115.700 0.084 0.000 2.656 54 S HA 0.695 5.165 4.470 -0.000 0.000 0.273 54 S C -1.840 172.839 174.600 0.133 0.000 1.168 54 S CA -0.943 57.323 58.200 0.111 0.000 0.817 54 S CB 0.837 64.092 63.200 0.092 0.000 1.146 54 S HN 0.338 nan 8.310 nan 0.000 0.475 55 L N 1.375 122.702 121.223 0.174 0.000 2.470 55 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 55 L C -0.599 176.410 176.870 0.231 0.000 0.964 55 L CA -0.403 54.555 54.840 0.197 0.000 0.839 55 L CB 2.543 44.709 42.059 0.179 0.000 1.276 55 L HN 0.793 nan 8.230 nan 0.000 0.403 56 T N 2.936 117.597 114.554 0.179 0.000 2.723 56 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 56 T C -0.205 174.641 174.700 0.243 0.000 0.925 56 T CA -0.160 62.057 62.100 0.194 0.000 1.030 56 T CB 0.384 69.317 68.868 0.108 0.000 0.905 56 T HN 0.193 nan 8.240 nan 0.000 0.502 57 V N 5.253 125.358 119.914 0.319 0.000 2.293 57 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 57 V C 0.378 176.679 176.094 0.346 0.000 1.021 57 V CA -0.732 61.742 62.300 0.290 0.000 0.815 57 V CB 1.059 33.053 31.823 0.285 0.000 1.025 57 V HN 0.817 nan 8.190 nan 0.000 0.448 58 T N 6.138 120.823 114.554 0.217 0.000 2.791 58 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 58 T C -0.111 174.651 174.700 0.103 0.000 0.999 58 T CA -0.241 61.999 62.100 0.233 0.000 0.952 58 T CB 1.139 70.130 68.868 0.205 0.000 0.938 58 T HN 0.270 nan 8.240 nan 0.000 0.444 59 I N 3.091 123.760 120.570 0.166 0.000 2.662 59 I HA 0.695 4.865 4.170 -0.000 0.000 0.291 59 I C 0.598 176.774 176.117 0.098 0.000 1.046 59 I CA 0.072 61.405 61.300 0.054 0.000 1.361 59 I CB 0.770 38.767 38.000 -0.005 0.000 1.429 59 I HN 0.818 nan 8.210 nan 0.000 0.558 60 A N 2.629 125.501 122.820 0.088 0.000 2.564 60 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 60 A C -0.082 177.579 177.584 0.129 0.000 1.102 60 A CA 0.229 52.313 52.037 0.079 0.000 0.660 60 A CB 1.002 19.996 19.000 -0.010 0.000 1.283 60 A HN 0.722 nan 8.150 nan 0.000 0.430 61 S N -1.530 114.221 115.700 0.085 0.000 2.661 61 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 61 S C 0.770 175.441 174.600 0.118 0.000 1.075 61 S CA 1.439 59.736 58.200 0.162 0.000 1.251 61 S CB -0.404 62.887 63.200 0.152 0.000 1.167 61 S HN 2.254 nan 8.310 nan 0.000 0.648 62 S N 1.409 117.087 115.700 -0.037 0.000 4.055 62 S HA 0.558 5.028 4.470 -0.000 0.000 0.180 62 S C -0.279 174.120 174.600 -0.335 0.000 1.191 62 S CA -0.034 58.051 58.200 -0.192 0.000 1.195 62 S CB -0.743 62.432 63.200 -0.040 0.000 1.932 62 S HN 0.368 nan 8.310 nan 0.000 0.781 77 R N 0.724 121.261 120.500 0.063 0.000 1.083 77 R HA -0.092 4.248 4.340 -0.000 0.000 0.424 77 R C 0.635 176.988 176.300 0.090 0.000 1.365 77 R CA 0.541 56.678 56.100 0.062 0.000 1.384 77 R CB -1.416 28.912 30.300 0.046 0.000 3.781 77 R HN 0.326 nan 8.270 nan 0.000 0.496 78 S N -0.699 115.056 115.700 0.092 0.000 3.100 78 S HA 0.223 4.692 4.470 -0.000 0.000 0.261 78 S C 0.019 174.761 174.600 0.237 0.000 1.474 78 S CA 0.857 59.135 58.200 0.131 0.000 1.069 78 S CB 0.072 63.334 63.200 0.103 0.000 0.856 78 S HN 0.461 nan 8.310 nan 0.000 0.503 79 W N -0.218 121.077 121.300 -0.009 0.000 2.992 79 W HA 0.662 5.322 4.660 -0.000 0.000 0.342 79 W C -1.212 175.300 176.519 -0.011 0.000 1.176 79 W CA -0.785 56.550 57.345 -0.016 0.000 1.118 79 W CB 0.928 30.376 29.460 -0.021 0.000 1.457 79 W HN 0.512 nan 8.180 nan 0.000 0.573 80 R N 2.548 122.746 120.500 -0.505 0.000 2.707 80 R HA 0.417 4.757 4.340 -0.000 0.000 0.272 80 R C -2.289 173.458 176.300 -0.922 0.000 1.011 80 R CA -1.534 54.308 56.100 -0.430 0.000 0.893 80 R CB 1.718 31.872 30.300 -0.244 0.000 1.233 80 R HN 0.208 nan 8.270 nan 0.000 0.464 81 P HA 0.152 nan 4.420 nan 0.000 0.285 81 P C -1.964 174.992 177.300 -0.574 0.000 1.372 81 P CA 0.154 62.824 63.100 -0.717 0.000 0.764 81 P CB -0.545 31.023 31.700 -0.220 0.000 1.744 82 P HA 0.120 nan 4.420 nan 0.000 0.325 82 P C 0.645 177.844 177.300 -0.169 0.000 1.382 82 P CA 0.141 63.125 63.100 -0.193 0.000 0.863 82 P CB 0.118 31.762 31.700 -0.094 0.000 2.140 83 Q N -2.001 117.736 119.800 -0.105 0.000 2.070 83 Q HA -0.354 3.986 4.340 -0.000 0.000 0.177 83 Q C 1.830 177.782 176.000 -0.080 0.000 2.921 83 Q CA 2.016 57.769 55.803 -0.084 0.000 0.206 83 Q CB -2.244 26.442 28.738 -0.085 0.000 0.258 83 Q HN 0.410 nan 8.270 nan 0.000 0.373 84 A N 0.371 123.132 122.820 -0.100 0.000 1.894 84 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 84 A C 1.453 178.992 177.584 -0.075 0.000 1.237 84 A CA 2.364 54.349 52.037 -0.087 0.000 0.660 84 A CB -1.226 17.711 19.000 -0.104 0.000 0.835 84 A HN 0.764 nan 8.150 nan 0.000 0.461 85 G N -0.395 108.350 108.800 -0.092 0.000 2.764 85 G HA2 0.296 4.256 3.960 -0.000 0.000 0.278 85 G HA3 0.296 4.256 3.960 -0.000 0.000 0.278 85 G C 0.182 175.054 174.900 -0.047 0.000 0.686 85 G CA 1.016 46.075 45.100 -0.068 0.000 2.105 85 G HN 0.816 nan 8.290 nan 0.000 0.562 86 D N -1.149 119.231 120.400 -0.034 0.000 1.926 86 D HA -0.057 4.583 4.640 -0.000 0.000 0.677 86 D C 1.542 177.831 176.300 -0.018 0.000 0.730 86 D CA -0.116 53.869 54.000 -0.024 0.000 1.200 86 D CB -0.092 40.691 40.800 -0.028 0.000 1.355 86 D HN 0.320 nan 8.370 nan 0.000 0.422 87 R N 0.274 120.761 120.500 -0.021 0.000 2.191 87 R HA 0.398 4.738 4.340 -0.000 0.000 0.187 87 R C 1.166 177.457 176.300 -0.015 0.000 1.078 87 R CA 0.884 56.974 56.100 -0.016 0.000 1.139 87 R CB -0.084 30.206 30.300 -0.016 0.000 1.120 87 R HN -0.031 nan 8.270 nan 0.000 0.536 88 S N 2.312 117.998 115.700 -0.024 0.000 2.954 88 S HA 0.112 4.582 4.470 -0.000 0.000 0.234 88 S C 0.261 174.848 174.600 -0.022 0.000 0.978 88 S CA 0.147 58.332 58.200 -0.025 0.000 1.045 88 S CB -0.551 62.626 63.200 -0.037 0.000 0.807 88 S HN 0.142 nan 8.310 nan 0.000 0.508 89 L N 2.068 123.285 121.223 -0.009 0.000 2.450 89 L HA 0.083 4.423 4.340 -0.000 0.000 0.256 89 L C 1.459 178.335 176.870 0.010 0.000 1.374 89 L CA -0.435 54.407 54.840 0.003 0.000 1.210 89 L CB -0.683 41.392 42.059 0.027 0.000 1.394 89 L HN 0.316 nan 8.230 nan 0.000 0.438 90 A N 1.041 123.849 122.820 -0.019 0.000 2.265 90 A HA -0.124 4.196 4.320 -0.000 0.000 0.203 90 A C 0.739 178.337 177.584 0.024 0.000 1.285 90 A CA 0.562 52.591 52.037 -0.014 0.000 0.839 90 A CB -0.743 18.216 19.000 -0.068 0.000 0.758 90 A HN 0.680 nan 8.150 nan 0.000 0.502 91 D N -0.057 120.379 120.400 0.061 0.000 2.408 91 D HA 0.203 4.842 4.640 -0.000 0.000 0.243 91 D C -1.177 175.251 176.300 0.212 0.000 1.075 91 D CA -0.548 53.566 54.000 0.189 0.000 0.832 91 D CB 1.140 42.001 40.800 0.101 0.000 1.162 91 D HN 0.145 nan 8.370 nan 0.000 0.515 92 D N 3.477 124.053 120.400 0.293 0.000 2.738 92 D HA 0.090 4.730 4.640 -0.000 0.000 0.246 92 D C -0.244 176.059 176.300 0.006 0.000 1.270 92 D CA -0.188 53.852 54.000 0.066 0.000 0.833 92 D CB -0.128 40.594 40.800 -0.129 0.000 1.040 92 D HN 0.354 nan 8.370 nan 0.000 0.487 93 Y N 0.302 120.612 120.300 0.017 0.000 2.631 93 Y HA 0.288 4.838 4.550 -0.000 0.000 0.328 93 Y C 1.472 177.393 175.900 0.035 0.000 1.118 93 Y CA -1.428 56.685 58.100 0.022 0.000 1.206 93 Y CB 0.647 39.112 38.460 0.008 0.000 1.337 93 Y HN -0.321 nan 8.280 nan 0.000 0.515 94 D N -0.780 119.784 120.400 0.275 0.000 2.249 94 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 94 D C -0.617 175.768 176.300 0.141 0.000 0.962 94 D CA 1.424 55.547 54.000 0.205 0.000 0.860 94 D CB 0.320 41.283 40.800 0.272 0.000 0.955 94 D HN 0.536 nan 8.370 nan 0.000 0.505 95 Y N 0.423 120.649 120.300 -0.122 0.000 2.330 95 Y HA 0.393 4.943 4.550 -0.000 0.000 0.324 95 Y C -1.824 173.931 175.900 -0.243 0.000 1.093 95 Y CA -0.703 57.236 58.100 -0.267 0.000 1.103 95 Y CB 1.409 39.419 38.460 -0.749 0.000 1.183 95 Y HN -0.395 nan 8.280 nan 0.000 0.433 96 V N 7.552 127.432 119.914 -0.057 0.000 2.612 96 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 96 V C -0.374 175.658 176.094 -0.102 0.000 1.059 96 V CA -0.649 61.637 62.300 -0.024 0.000 0.886 96 V CB 1.730 33.538 31.823 -0.025 0.000 1.007 96 V HN 0.907 nan 8.190 nan 0.000 0.426 97 M N 3.468 122.993 119.600 -0.125 0.000 2.753 97 M HA 0.640 5.120 4.480 -0.000 0.000 0.299 97 M C -1.423 174.917 176.300 0.066 0.000 1.219 97 M CA -0.855 54.328 55.300 -0.194 0.000 0.900 97 M CB 2.262 34.484 32.600 -0.630 0.000 1.628 97 M HN 0.731 nan 8.290 nan 0.000 0.502 98 Y N -0.137 120.225 120.300 0.102 0.000 2.361 98 Y HA 0.656 5.206 4.550 -0.000 0.000 0.328 98 Y C -0.793 175.276 175.900 0.281 0.000 1.044 98 Y CA -0.623 57.497 58.100 0.034 0.000 1.085 98 Y CB 1.420 39.655 38.460 -0.375 0.000 1.194 98 Y HN 0.662 nan 8.280 nan 0.000 0.438 99 G N 2.016 110.630 108.800 -0.309 0.000 3.135 99 G HA2 0.649 4.609 3.960 -0.000 0.000 0.278 99 G HA3 0.649 4.609 3.960 -0.000 0.000 0.278 99 G C -1.507 172.986 174.900 -0.678 0.000 1.302 99 G CA -1.011 43.665 45.100 -0.706 0.000 0.880 99 G HN 0.503 nan 8.290 nan 0.000 0.574 100 T N -0.120 114.176 114.554 -0.430 0.000 2.952 100 T HA 0.639 4.989 4.350 -0.000 0.000 0.305 100 T C -0.513 174.186 174.700 -0.002 0.000 1.064 100 T CA 0.006 61.996 62.100 -0.184 0.000 1.008 100 T CB 1.588 70.344 68.868 -0.188 0.000 1.078 100 T HN 1.019 nan 8.240 nan 0.000 0.459 101 A N 2.413 125.220 122.820 -0.023 0.000 2.276 101 A HA 0.680 5.000 4.320 -0.000 0.000 0.316 101 A C -0.108 177.425 177.584 -0.085 0.000 1.229 101 A CA -0.529 51.338 52.037 -0.283 0.000 0.851 101 A CB 0.125 18.844 19.000 -0.470 0.000 1.165 101 A HN 1.090 nan 8.150 nan 0.000 0.513 102 Y N 0.491 120.666 120.300 -0.207 0.000 2.563 102 Y HA 0.438 4.988 4.550 -0.000 0.000 0.250 102 Y C 0.819 176.681 175.900 -0.064 0.000 1.126 102 Y CA -0.068 57.952 58.100 -0.134 0.000 1.231 102 Y CB 0.130 38.489 38.460 -0.168 0.000 1.288 102 Y HN 0.786 nan 8.280 nan 0.000 0.537 103 K N -1.090 119.071 120.400 -0.400 0.000 9.219 103 K HA -0.275 4.045 4.320 -0.000 0.000 0.503 103 K C -0.258 176.424 176.600 0.137 0.000 0.368 103 K CA 1.321 57.525 56.287 -0.139 0.000 1.959 103 K CB -1.735 30.752 32.500 -0.021 0.000 0.691 103 K HN 0.114 nan 8.250 nan 0.000 1.032 104 F N 3.338 123.199 119.950 -0.147 0.000 2.139 104 F HA -0.147 4.380 4.527 -0.000 0.000 0.120 104 F C 0.038 175.867 175.800 0.049 0.000 1.078 104 F CA 1.509 59.486 58.000 -0.038 0.000 0.705 104 F CB -1.290 37.645 39.000 -0.107 0.000 0.565 104 F HN 0.110 nan 8.300 nan 0.000 0.773 105 E N 1.080 121.297 120.200 0.029 0.000 1.114 105 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 105 E C 1.599 178.150 176.600 -0.082 0.000 0.451 105 E CA 0.638 56.991 56.400 -0.079 0.000 0.494 105 E CB -0.759 28.853 29.700 -0.147 0.000 1.032 105 E HN 0.616 nan 8.360 nan 0.000 0.254 106 E N 0.515 120.731 120.200 0.025 0.000 2.409 106 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 106 E C -0.143 176.439 176.600 -0.031 0.000 1.024 106 E CA 0.204 56.642 56.400 0.063 0.000 0.861 106 E CB 0.219 30.035 29.700 0.193 0.000 0.788 106 E HN 0.220 nan 8.360 nan 0.000 0.521 107 V N 1.795 121.674 119.914 -0.058 0.000 5.881 107 V HA -0.268 3.852 4.120 -0.000 0.000 0.192 107 V C 0.035 176.105 176.094 -0.041 0.000 0.719 107 V CA 1.323 63.585 62.300 -0.064 0.000 0.660 107 V CB -1.780 29.983 31.823 -0.100 0.000 0.675 107 V HN 0.344 nan 8.190 nan 0.000 0.401 108 S N 2.589 118.276 115.700 -0.021 0.000 2.648 108 S HA 0.850 5.320 4.470 -0.000 0.000 0.305 108 S C 0.221 174.820 174.600 -0.002 0.000 1.094 108 S CA 0.138 58.334 58.200 -0.006 0.000 0.983 108 S CB 2.630 65.836 63.200 0.010 0.000 1.101 108 S HN 0.690 nan 8.310 nan 0.000 0.514 109 K N 0.526 120.927 120.400 0.003 0.000 1.673 109 K HA -0.229 4.091 4.320 -0.000 0.000 0.127 109 K C -0.341 176.260 176.600 0.003 0.000 1.035 109 K CA 2.563 58.854 56.287 0.006 0.000 0.314 109 K CB -1.319 31.189 32.500 0.014 0.000 0.670 109 K HN 0.888 nan 8.250 nan 0.000 0.842 110 D N -0.273 120.132 120.400 0.008 0.000 2.636 110 D HA 0.182 4.822 4.640 -0.000 0.000 0.270 110 D C -0.706 175.603 176.300 0.014 0.000 1.430 110 D CA -0.082 53.922 54.000 0.007 0.000 0.796 110 D CB 0.277 41.083 40.800 0.010 0.000 1.117 110 D HN -0.036 nan 8.370 nan 0.000 0.480 111 L N 0.623 121.854 121.223 0.014 0.000 2.379 111 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 111 L C 0.344 177.202 176.870 -0.019 0.000 1.084 111 L CA -0.653 54.194 54.840 0.011 0.000 0.802 111 L CB 0.738 42.809 42.059 0.020 0.000 1.175 111 L HN -0.160 nan 8.230 nan 0.000 0.448 112 I N 0.679 121.224 120.570 -0.041 0.000 3.210 112 I HA 0.775 4.945 4.170 -0.000 0.000 0.316 112 I C -0.207 175.855 176.117 -0.092 0.000 1.067 112 I CA -0.191 61.069 61.300 -0.068 0.000 1.047 112 I CB 1.702 39.653 38.000 -0.082 0.000 1.352 112 I HN 0.703 nan 8.210 nan 0.000 0.565 113 A N 2.683 125.429 122.820 -0.122 0.000 2.437 113 A HA 0.667 4.987 4.320 -0.000 0.000 0.293 113 A C -1.537 175.892 177.584 -0.259 0.000 1.038 113 A CA -0.514 51.392 52.037 -0.218 0.000 0.708 113 A CB 1.416 20.270 19.000 -0.244 0.000 1.251 113 A HN 0.522 nan 8.150 nan 0.000 0.409 114 V N 3.319 123.036 119.914 -0.327 0.000 2.715 114 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 114 V C -0.254 175.517 176.094 -0.538 0.000 1.054 114 V CA -0.275 61.808 62.300 -0.362 0.000 0.928 114 V CB 1.687 33.299 31.823 -0.352 0.000 1.007 114 V HN 0.938 nan 8.190 nan 0.000 0.437 115 Y N 3.910 123.818 120.300 -0.653 0.000 2.464 115 Y HA 0.387 4.937 4.550 -0.000 0.000 0.288 115 Y C 0.110 175.607 175.900 -0.671 0.000 1.133 115 Y CA 0.256 57.891 58.100 -0.775 0.000 1.223 115 Y CB -0.046 37.714 38.460 -1.166 0.000 1.187 115 Y HN 0.695 nan 8.280 nan 0.000 0.539 116 Y N 0.338 120.438 120.300 -0.334 0.000 2.542 116 Y HA -0.245 4.305 4.550 -0.000 0.000 0.040 116 Y C 0.242 176.082 175.900 -0.099 0.000 1.731 116 Y CA 0.540 58.488 58.100 -0.253 0.000 1.392 116 Y CB -0.827 37.412 38.460 -0.368 0.000 2.039 116 Y HN 0.036 nan 8.280 nan 0.000 0.260 117 S N 3.891 119.554 115.700 -0.061 0.000 2.614 117 S HA 0.718 5.188 4.470 -0.000 0.000 0.288 117 S C -1.038 173.299 174.600 -0.439 0.000 1.137 117 S CA -0.841 57.281 58.200 -0.130 0.000 0.992 117 S CB 0.547 63.704 63.200 -0.073 0.000 1.026 117 S HN 0.383 nan 8.310 nan 0.000 0.486 118 F N 3.465 123.426 119.950 0.020 0.000 2.334 118 F HA 0.398 4.925 4.527 -0.000 0.000 0.365 118 F C 1.656 177.419 175.800 -0.061 0.000 1.124 118 F CA -0.004 57.969 58.000 -0.046 0.000 1.166 118 F CB 0.754 39.738 39.000 -0.027 0.000 1.355 118 F HN 0.935 nan 8.300 nan 0.000 0.532 119 G N 2.133 110.929 108.800 -0.007 0.000 2.439 119 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.305 119 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.305 119 G C 1.265 176.152 174.900 -0.022 0.000 0.966 119 G CA 0.775 45.861 45.100 -0.024 0.000 0.890 119 G HN 1.557 nan 8.290 nan 0.000 0.513 120 G N -2.028 106.756 108.800 -0.027 0.000 2.217 120 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.246 120 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.246 120 G C 0.461 175.381 174.900 0.034 0.000 0.990 120 G CA 0.253 45.339 45.100 -0.022 0.000 0.627 120 G HN 1.098 nan 8.290 nan 0.000 0.522 121 L N 1.627 122.908 121.223 0.097 0.000 2.369 121 L HA 0.475 4.815 4.340 -0.000 0.000 0.279 121 L C 0.738 177.757 176.870 0.249 0.000 1.108 121 L CA 0.081 55.011 54.840 0.150 0.000 0.852 121 L CB 0.636 42.812 42.059 0.195 0.000 1.169 121 L HN 0.179 nan 8.230 nan 0.000 0.452 122 L N 4.308 125.658 121.223 0.211 0.000 2.334 122 L HA 0.630 4.970 4.340 -0.000 0.000 0.270 122 L C -0.058 176.974 176.870 0.270 0.000 1.018 122 L CA -0.378 54.616 54.840 0.256 0.000 0.811 122 L CB 1.968 44.174 42.059 0.244 0.000 1.271 122 L HN 0.584 nan 8.230 nan 0.000 0.443 123 M N 1.478 121.245 119.600 0.278 0.000 2.619 123 M HA 0.576 5.056 4.480 -0.000 0.000 0.297 123 M C -1.461 174.893 176.300 0.089 0.000 1.229 123 M CA -0.645 54.777 55.300 0.203 0.000 0.860 123 M CB 2.877 35.662 32.600 0.309 0.000 1.741 123 M HN 0.606 nan 8.290 nan 0.000 0.462 124 R N 3.220 123.701 120.500 -0.030 0.000 2.572 124 R HA 0.408 4.748 4.340 -0.000 0.000 0.273 124 R C -2.549 173.629 176.300 -0.204 0.000 1.168 124 R CA -0.447 55.505 56.100 -0.247 0.000 1.021 124 R CB 1.501 31.582 30.300 -0.365 0.000 1.249 124 R HN 0.777 nan 8.270 nan 0.000 0.423 125 L N 3.738 124.825 121.223 -0.227 0.000 2.276 125 L HA 0.416 4.756 4.340 -0.000 0.000 0.286 125 L C 0.231 176.997 176.870 -0.174 0.000 1.024 125 L CA -0.340 54.394 54.840 -0.176 0.000 0.826 125 L CB 1.642 43.569 42.059 -0.221 0.000 1.211 125 L HN 0.614 nan 8.230 nan 0.000 0.422 126 E N 1.600 121.744 120.200 -0.094 0.000 2.312 126 E HA 0.678 5.028 4.350 -0.000 0.000 0.259 126 E C 0.165 176.751 176.600 -0.022 0.000 1.122 126 E CA 0.360 56.722 56.400 -0.064 0.000 0.922 126 E CB 1.530 31.221 29.700 -0.014 0.000 1.109 126 E HN 0.707 nan 8.360 nan 0.000 0.442 127 G N 0.779 109.569 108.800 -0.018 0.000 2.601 127 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.080 127 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.080 127 G C -0.305 174.619 174.900 0.040 0.000 1.046 127 G CA 0.352 45.462 45.100 0.017 0.000 1.143 127 G HN 0.526 nan 8.290 nan 0.000 0.507 128 N N -2.221 116.488 118.700 0.015 0.000 1.939 128 N HA 0.005 4.745 4.740 -0.000 0.000 0.265 128 N C 1.101 176.643 175.510 0.054 0.000 1.348 128 N CA 0.872 53.941 53.050 0.030 0.000 0.746 128 N CB -0.425 38.129 38.487 0.112 0.000 1.341 128 N HN 0.547 nan 8.380 nan 0.000 0.582 129 Y N 0.501 120.839 120.300 0.065 0.000 2.546 129 Y HA 0.372 4.922 4.550 -0.000 0.000 0.287 129 Y C 0.729 176.671 175.900 0.069 0.000 1.158 129 Y CA 0.175 58.308 58.100 0.055 0.000 1.307 129 Y CB 0.073 38.563 38.460 0.049 0.000 1.036 129 Y HN -0.053 nan 8.280 nan 0.000 0.532 130 R N 0.377 120.828 120.500 -0.081 0.000 2.734 130 R HA 0.258 4.598 4.340 -0.000 0.000 0.395 130 R C -0.254 176.033 176.300 -0.022 0.000 1.096 130 R CA -0.846 55.243 56.100 -0.019 0.000 1.071 130 R CB -2.056 28.237 30.300 -0.011 0.000 1.348 130 R HN 0.395 nan 8.270 nan 0.000 0.600 131 N N 0.825 119.516 118.700 -0.016 0.000 2.013 131 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 131 N C 0.398 175.909 175.510 0.002 0.000 1.051 131 N CA 0.914 53.955 53.050 -0.015 0.000 0.851 131 N CB -0.119 38.361 38.487 -0.011 0.000 1.044 131 N HN 0.174 nan 8.380 nan 0.000 0.422 132 L N 1.629 122.863 121.223 0.019 0.000 2.869 132 L HA 0.059 4.399 4.340 -0.000 0.000 0.240 132 L C 0.744 177.642 176.870 0.047 0.000 1.448 132 L CA -0.025 54.834 54.840 0.031 0.000 1.158 132 L CB -0.722 41.357 42.059 0.033 0.000 1.497 132 L HN 0.313 nan 8.230 nan 0.000 0.447 133 N N -0.753 117.973 118.700 0.042 0.000 2.591 133 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 133 N C 0.316 175.866 175.510 0.066 0.000 0.863 133 N CA 0.056 53.144 53.050 0.064 0.000 1.019 133 N CB 0.546 39.085 38.487 0.085 0.000 1.674 133 N HN 0.100 nan 8.380 nan 0.000 1.001 134 N N 2.160 120.888 118.700 0.047 0.000 2.415 134 N HA 0.232 4.972 4.740 -0.000 0.000 0.246 134 N C -0.580 174.963 175.510 0.055 0.000 1.078 134 N CA -0.098 52.994 53.050 0.069 0.000 0.942 134 N CB 0.255 38.767 38.487 0.043 0.000 1.140 134 N HN 0.267 nan 8.380 nan 0.000 0.501 135 L N 2.536 123.813 121.223 0.089 0.000 3.152 135 L HA -0.255 4.085 4.340 -0.000 0.000 0.321 135 L C 1.586 178.470 176.870 0.022 0.000 0.979 135 L CA 0.194 55.080 54.840 0.077 0.000 0.936 135 L CB -0.031 42.099 42.059 0.118 0.000 1.465 135 L HN 0.383 nan 8.230 nan 0.000 0.505 136 K N 1.359 121.760 120.400 0.002 0.000 2.597 136 K HA -0.207 4.113 4.320 -0.000 0.000 0.197 136 K C 0.234 176.829 176.600 -0.009 0.000 1.048 136 K CA 1.453 57.733 56.287 -0.012 0.000 0.925 136 K CB -0.141 32.359 32.500 -0.000 0.000 0.768 136 K HN 0.646 nan 8.250 nan 0.000 0.510 137 Q N -2.743 117.058 119.800 0.003 0.000 2.630 137 Q HA 0.160 4.500 4.340 -0.000 0.000 0.295 137 Q C 0.006 176.040 176.000 0.057 0.000 0.944 137 Q CA -0.664 55.156 55.803 0.028 0.000 0.766 137 Q CB 1.553 30.320 28.738 0.048 0.000 1.471 137 Q HN 0.087 nan 8.270 nan 0.000 0.416 138 E N 0.642 120.869 120.200 0.046 0.000 2.156 138 E HA 0.046 4.396 4.350 -0.000 0.000 0.225 138 E C -0.602 176.020 176.600 0.036 0.000 0.906 138 E CA 0.176 56.578 56.400 0.004 0.000 0.988 138 E CB -0.066 29.609 29.700 -0.042 0.000 1.151 138 E HN 0.728 nan 8.360 nan 0.000 0.504 139 N N 1.629 120.367 118.700 0.064 0.000 3.044 139 N HA -0.170 4.570 4.740 -0.000 0.000 0.308 139 N C -1.038 174.586 175.510 0.190 0.000 1.097 139 N CA 0.778 53.965 53.050 0.228 0.000 0.828 139 N CB -0.510 38.133 38.487 0.260 0.000 0.968 139 N HN 0.354 nan 8.380 nan 0.000 0.623 140 A N 2.779 125.631 122.820 0.054 0.000 2.457 140 A HA 0.461 4.781 4.320 -0.000 0.000 0.283 140 A C -0.804 176.872 177.584 0.153 0.000 1.166 140 A CA -0.662 51.454 52.037 0.132 0.000 0.740 140 A CB 0.753 19.826 19.000 0.121 0.000 1.181 140 A HN 0.350 nan 8.150 nan 0.000 0.446 141 Y N 0.754 121.148 120.300 0.155 0.000 2.298 141 Y HA 0.639 5.189 4.550 -0.000 0.000 0.329 141 Y C 0.180 176.107 175.900 0.045 0.000 1.293 141 Y CA -0.252 57.959 58.100 0.184 0.000 1.388 141 Y CB 1.296 39.826 38.460 0.116 0.000 1.309 141 Y HN 0.666 nan 8.280 nan 0.000 0.544 142 L N 1.940 123.241 121.223 0.130 0.000 2.482 142 L HA 0.682 5.022 4.340 -0.000 0.000 0.263 142 L C -2.069 174.695 176.870 -0.176 0.000 0.957 142 L CA -0.379 54.396 54.840 -0.109 0.000 0.836 142 L CB 1.626 43.503 42.059 -0.303 0.000 1.324 142 L HN 0.531 nan 8.230 nan 0.000 0.406 143 L N 5.482 126.555 121.223 -0.250 0.000 2.422 143 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 143 L C -1.193 175.510 176.870 -0.280 0.000 0.984 143 L CA -0.450 54.132 54.840 -0.430 0.000 0.819 143 L CB 2.217 43.666 42.059 -1.017 0.000 1.330 143 L HN 0.436 nan 8.230 nan 0.000 0.410 144 I N 2.544 123.042 120.570 -0.121 0.000 2.692 144 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 144 I C -0.976 175.250 176.117 0.181 0.000 1.200 144 I CA -0.508 60.758 61.300 -0.057 0.000 1.036 144 I CB 2.469 40.156 38.000 -0.523 0.000 1.258 144 I HN 0.694 nan 8.210 nan 0.000 0.421 145 R N 3.921 124.560 120.500 0.231 0.000 2.698 145 R HA 0.780 5.120 4.340 -0.000 0.000 0.275 145 R C -0.919 175.477 176.300 0.160 0.000 1.001 145 R CA -0.983 55.219 56.100 0.171 0.000 0.896 145 R CB 2.307 32.636 30.300 0.048 0.000 1.218 145 R HN 0.476 nan 8.270 nan 0.000 0.462 146 R N 0.000 120.624 120.500 0.206 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.239 56.100 0.232 0.000 0.921 146 R CB 0.000 30.479 30.300 0.299 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535