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 1twh_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 0.000 174.627 174.600 0.045 0.000 1.055 2 S CA 0.000 58.227 58.200 0.046 0.000 1.107 2 S CB 0.000 63.220 63.200 0.034 0.000 0.593 3 N N 0.407 119.138 118.700 0.050 0.000 3.449 3 N HA 0.617 5.357 4.740 -0.000 0.000 0.312 3 N C -1.238 174.308 175.510 0.059 0.000 1.557 3 N CA -0.194 52.889 53.050 0.056 0.000 0.864 3 N CB 1.757 40.285 38.487 0.068 0.000 1.799 3 N HN 0.841 nan 8.380 nan 0.000 0.554 4 T N -1.422 113.175 114.554 0.072 0.000 2.716 4 T HA 0.736 5.086 4.350 -0.000 0.000 0.286 4 T C -0.433 174.336 174.700 0.114 0.000 1.052 4 T CA -0.387 61.766 62.100 0.088 0.000 1.024 4 T CB 1.019 69.940 68.868 0.089 0.000 1.349 4 T HN 0.486 nan 8.240 nan 0.000 0.525 5 L N -1.003 120.310 121.223 0.151 0.000 4.914 5 L HA 0.586 4.925 4.340 -0.000 0.000 0.494 5 L C -0.396 176.643 176.870 0.281 0.000 0.929 5 L CA -0.794 54.152 54.840 0.178 0.000 1.912 5 L CB -0.158 41.996 42.059 0.158 0.000 1.710 5 L HN 0.620 nan 8.230 nan 0.000 0.601 6 F N 1.203 121.207 119.950 0.089 0.000 2.713 6 F HA 0.778 5.304 4.527 -0.000 0.000 0.311 6 F C -2.200 173.677 175.800 0.128 0.000 1.141 6 F CA -0.346 57.721 58.000 0.111 0.000 0.939 6 F CB 1.989 41.048 39.000 0.099 0.000 1.325 6 F HN 0.037 nan 8.300 nan 0.000 0.453 7 D N 2.880 123.041 120.400 -0.398 0.000 2.820 7 D HA 0.288 4.928 4.640 -0.000 0.000 0.244 7 D C -2.302 173.713 176.300 -0.474 0.000 1.106 7 D CA -0.115 53.844 54.000 -0.068 0.000 0.741 7 D CB 1.757 42.574 40.800 0.028 0.000 2.042 7 D HN 0.851 nan 8.370 nan 0.000 0.459 8 D N 1.091 121.406 120.400 -0.141 0.000 3.235 8 D HA 0.393 5.033 4.640 -0.000 0.000 0.360 8 D C -1.411 174.865 176.300 -0.041 0.000 1.465 8 D CA -0.237 53.623 54.000 -0.234 0.000 0.874 8 D CB 0.591 41.076 40.800 -0.526 0.000 1.465 8 D HN 0.357 nan 8.370 nan 0.000 0.533 9 I N 0.681 121.110 120.570 -0.236 0.000 2.752 9 I HA 0.525 4.695 4.170 -0.000 0.000 0.295 9 I C -0.993 175.001 176.117 -0.205 0.000 1.219 9 I CA -0.308 60.971 61.300 -0.034 0.000 1.030 9 I CB 1.923 39.922 38.000 -0.001 0.000 1.259 9 I HN 0.236 nan 8.210 nan 0.000 0.423 10 F N 2.248 122.242 119.950 0.073 0.000 2.629 10 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 10 F C -0.335 175.495 175.800 0.050 0.000 1.081 10 F CA -0.910 57.131 58.000 0.068 0.000 0.954 10 F CB 1.614 40.660 39.000 0.076 0.000 1.337 10 F HN 0.262 nan 8.300 nan 0.000 0.474 11 Q N 1.196 121.177 119.800 0.301 0.000 2.320 11 Q HA 0.576 4.916 4.340 -0.000 0.000 0.268 11 Q C -1.773 174.318 176.000 0.151 0.000 1.023 11 Q CA -0.469 55.432 55.803 0.163 0.000 0.744 11 Q CB 1.830 30.638 28.738 0.116 0.000 1.246 11 Q HN 0.527 nan 8.270 nan 0.000 0.462 12 V N 4.243 124.222 119.914 0.109 0.000 2.405 12 V HA 0.107 4.227 4.120 -0.000 0.000 0.264 12 V C 0.823 176.951 176.094 0.057 0.000 1.048 12 V CA 0.507 62.851 62.300 0.075 0.000 0.966 12 V CB 0.723 32.580 31.823 0.056 0.000 1.015 12 V HN 1.008 nan 8.190 nan 0.000 0.477 13 S N 3.592 119.325 115.700 0.054 0.000 2.387 13 S HA 0.033 4.503 4.470 -0.000 0.000 0.226 13 S C 0.531 175.152 174.600 0.034 0.000 1.026 13 S CA 0.525 58.752 58.200 0.044 0.000 0.972 13 S CB 0.158 63.385 63.200 0.044 0.000 0.814 13 S HN 0.833 nan 8.310 nan 0.000 0.477 14 E N -0.736 119.483 120.200 0.031 0.000 2.380 14 E HA 0.521 4.871 4.350 -0.000 0.000 0.281 14 E C -2.125 174.489 176.600 0.025 0.000 0.999 14 E CA -0.359 56.057 56.400 0.027 0.000 0.800 14 E CB 2.668 32.384 29.700 0.026 0.000 1.228 14 E HN -0.074 nan 8.360 nan 0.000 0.436 15 V N 2.853 122.782 119.914 0.025 0.000 2.462 15 V HA 0.187 4.307 4.120 -0.000 0.000 0.288 15 V C -1.177 174.935 176.094 0.030 0.000 1.020 15 V CA -0.708 61.609 62.300 0.028 0.000 0.857 15 V CB 1.725 33.566 31.823 0.029 0.000 1.013 15 V HN 0.621 nan 8.190 nan 0.000 0.431 16 D N 7.453 127.874 120.400 0.034 0.000 2.277 16 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 16 D C -1.709 174.624 176.300 0.055 0.000 1.134 16 D CA -1.665 52.358 54.000 0.037 0.000 0.863 16 D CB 2.213 43.035 40.800 0.038 0.000 1.143 16 D HN 0.287 nan 8.370 nan 0.000 0.458 17 P HA 0.202 nan 4.420 nan 0.000 0.269 17 P C 0.414 177.750 177.300 0.061 0.000 1.478 17 P CA -0.348 62.802 63.100 0.084 0.000 1.045 17 P CB 0.246 31.987 31.700 0.067 0.000 1.512 18 G N 2.030 110.836 108.800 0.009 0.000 2.417 18 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.285 18 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.285 18 G C 0.703 175.491 174.900 -0.185 0.000 0.715 18 G CA 0.096 45.156 45.100 -0.067 0.000 1.206 18 G HN 0.110 nan 8.290 nan 0.000 0.292 19 R N 0.349 120.765 120.500 -0.140 0.000 2.488 19 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 19 R C 0.615 176.784 176.300 -0.218 0.000 0.702 19 R CA 1.470 57.435 56.100 -0.226 0.000 1.679 19 R CB -1.899 28.210 30.300 -0.318 0.000 1.236 19 R HN 0.656 nan 8.270 nan 0.000 0.530 20 Y N 1.994 122.304 120.300 0.016 0.000 2.379 20 Y HA 0.173 4.723 4.550 -0.000 0.000 0.337 20 Y C 1.867 177.779 175.900 0.020 0.000 1.238 20 Y CA 0.154 58.265 58.100 0.019 0.000 1.405 20 Y CB 0.343 38.818 38.460 0.024 0.000 1.310 20 Y HN 0.051 nan 8.280 nan 0.000 0.569 21 N N 1.016 119.821 118.700 0.174 0.000 2.322 21 N HA 0.006 4.746 4.740 -0.000 0.000 0.181 21 N C 0.437 175.997 175.510 0.083 0.000 1.088 21 N CA 0.382 53.493 53.050 0.101 0.000 0.885 21 N CB 0.393 38.922 38.487 0.070 0.000 1.013 21 N HN 0.640 nan 8.380 nan 0.000 0.472 22 K N 0.393 120.839 120.400 0.078 0.000 2.373 22 K HA 0.272 4.592 4.320 -0.000 0.000 0.200 22 K C 0.098 176.734 176.600 0.060 0.000 1.054 22 K CA 0.167 56.488 56.287 0.058 0.000 1.065 22 K CB 1.570 34.092 32.500 0.036 0.000 0.886 22 K HN -0.154 nan 8.250 nan 0.000 0.546 23 V N 1.445 121.396 119.914 0.062 0.000 2.769 23 V HA 0.371 4.491 4.120 -0.000 0.000 0.312 23 V C -0.601 175.557 176.094 0.107 0.000 1.061 23 V CA -0.823 61.507 62.300 0.049 0.000 0.931 23 V CB 1.944 33.739 31.823 -0.046 0.000 1.010 23 V HN 0.207 nan 8.190 nan 0.000 0.433 24 C N 2.820 122.177 119.300 0.095 0.000 3.173 24 C HA 0.624 5.084 4.460 -0.000 0.000 0.310 24 C C -0.253 174.782 174.990 0.074 0.000 1.306 24 C CA -1.072 58.006 59.018 0.099 0.000 1.426 24 C CB 2.220 30.007 27.740 0.078 0.000 1.800 24 C HN 0.963 nan 8.230 nan 0.000 0.470 25 R N 1.484 122.027 120.500 0.070 0.000 2.246 25 R HA 0.640 4.980 4.340 -0.000 0.000 0.332 25 R C -1.194 175.121 176.300 0.025 0.000 0.974 25 R CA -0.344 55.786 56.100 0.049 0.000 0.837 25 R CB 0.332 30.671 30.300 0.066 0.000 1.145 25 R HN 0.750 nan 8.270 nan 0.000 0.467 26 I N 3.896 124.466 120.570 -0.001 0.000 2.436 26 I HA 0.008 4.178 4.170 -0.000 0.000 0.289 26 I C 0.247 176.352 176.117 -0.021 0.000 1.083 26 I CA 0.296 61.587 61.300 -0.015 0.000 1.372 26 I CB 1.021 38.989 38.000 -0.053 0.000 1.408 26 I HN 0.515 nan 8.210 nan 0.000 0.516 27 E N 5.998 126.197 120.200 -0.001 0.000 2.104 27 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 27 E C -0.398 176.215 176.600 0.021 0.000 1.127 27 E CA -0.302 56.100 56.400 0.003 0.000 0.897 27 E CB 0.722 30.432 29.700 0.016 0.000 1.043 27 E HN 0.669 nan 8.360 nan 0.000 0.410 28 A N 2.808 125.635 122.820 0.013 0.000 2.340 28 A HA 0.793 5.113 4.320 -0.000 0.000 0.331 28 A C -0.500 177.198 177.584 0.190 0.000 1.140 28 A CA -0.516 51.569 52.037 0.080 0.000 0.801 28 A CB 1.419 20.412 19.000 -0.010 0.000 1.234 28 A HN 0.617 nan 8.150 nan 0.000 0.469 29 A N 0.745 123.729 122.820 0.273 0.000 2.299 29 A HA 0.752 5.072 4.320 -0.000 0.000 0.332 29 A C 0.383 178.202 177.584 0.392 0.000 1.131 29 A CA -0.222 51.983 52.037 0.280 0.000 0.844 29 A CB 0.891 19.987 19.000 0.159 0.000 1.251 29 A HN 1.336 nan 8.150 nan 0.000 0.486 30 S N 0.105 115.901 115.700 0.160 0.000 2.537 30 S HA 0.485 4.955 4.470 -0.000 0.000 0.275 30 S C 0.266 174.814 174.600 -0.087 0.000 1.272 30 S CA 0.034 58.116 58.200 -0.196 0.000 1.050 30 S CB 0.099 63.068 63.200 -0.385 0.000 0.961 30 S HN 1.067 nan 8.310 nan 0.000 0.496 31 T N 2.911 117.392 114.554 -0.122 0.000 2.747 31 T HA 0.633 4.982 4.350 -0.000 0.000 0.301 31 T C 0.430 175.067 174.700 -0.105 0.000 0.952 31 T CA -0.277 61.778 62.100 -0.075 0.000 0.983 31 T CB 0.330 69.170 68.868 -0.046 0.000 0.930 31 T HN 0.783 nan 8.240 nan 0.000 0.494 32 T N 1.903 116.408 114.554 -0.082 0.000 2.602 32 T HA -0.138 4.212 4.350 -0.000 0.000 0.123 32 T C -0.777 173.884 174.700 -0.065 0.000 2.873 32 T CA -0.834 61.208 62.100 -0.096 0.000 1.029 32 T CB -0.951 67.828 68.868 -0.148 0.000 2.588 32 T HN 0.608 nan 8.240 nan 0.000 0.236 33 Q N 2.596 122.359 119.800 -0.062 0.000 2.257 33 Q HA 0.267 4.607 4.340 -0.000 0.000 0.273 33 Q C 0.531 176.543 176.000 0.021 0.000 1.153 33 Q CA 0.227 56.020 55.803 -0.017 0.000 0.922 33 Q CB 0.303 29.057 28.738 0.027 0.000 1.242 33 Q HN 0.430 nan 8.270 nan 0.000 0.409 34 D N 2.340 122.749 120.400 0.015 0.000 2.286 34 D HA -0.277 4.363 4.640 -0.000 0.000 0.195 34 D C 1.033 177.367 176.300 0.057 0.000 1.012 34 D CA 1.870 55.888 54.000 0.030 0.000 0.901 34 D CB 0.395 41.207 40.800 0.021 0.000 0.903 34 D HN 0.663 nan 8.370 nan 0.000 0.451 35 Q N -0.382 119.465 119.800 0.079 0.000 1.940 35 Q HA 0.059 4.399 4.340 -0.000 0.000 0.200 35 Q C 1.432 177.510 176.000 0.131 0.000 0.977 35 Q CA 0.589 56.455 55.803 0.104 0.000 0.841 35 Q CB -0.660 28.148 28.738 0.118 0.000 0.901 35 Q HN 0.381 nan 8.270 nan 0.000 0.446 36 C N 2.355 121.774 119.300 0.199 0.000 2.517 36 C HA 0.265 4.725 4.460 -0.000 0.000 0.403 36 C C 0.002 175.159 174.990 0.279 0.000 1.467 36 C CA -0.321 58.837 59.018 0.234 0.000 1.542 36 C CB -1.194 26.752 27.740 0.343 0.000 2.482 36 C HN 0.320 nan 8.230 nan 0.000 0.610 37 K N 2.978 123.523 120.400 0.241 0.000 2.400 37 K HA 0.865 5.185 4.320 -0.000 0.000 0.246 37 K C -1.382 175.302 176.600 0.140 0.000 0.995 37 K CA -0.765 55.654 56.287 0.219 0.000 0.840 37 K CB 1.511 34.067 32.500 0.094 0.000 1.293 37 K HN 0.625 nan 8.250 nan 0.000 0.445 38 L N 1.014 122.248 121.223 0.019 0.000 2.439 38 L HA 0.450 4.790 4.340 -0.000 0.000 0.270 38 L C -1.471 175.320 176.870 -0.132 0.000 0.972 38 L CA 0.042 54.771 54.840 -0.184 0.000 0.836 38 L CB 2.171 43.936 42.059 -0.491 0.000 1.255 38 L HN 0.584 nan 8.230 nan 0.000 0.404 39 T N 5.738 120.223 114.554 -0.114 0.000 2.792 39 T HA 0.824 5.174 4.350 -0.000 0.000 0.280 39 T C -1.148 173.519 174.700 -0.054 0.000 0.990 39 T CA -0.340 61.721 62.100 -0.065 0.000 0.960 39 T CB 1.171 70.021 68.868 -0.030 0.000 0.939 39 T HN 0.608 nan 8.240 nan 0.000 0.439 40 L N 1.981 123.178 121.223 -0.043 0.000 2.731 40 L HA 0.514 4.854 4.340 -0.000 0.000 0.256 40 L C -2.168 174.684 176.870 -0.030 0.000 0.947 40 L CA -0.590 54.228 54.840 -0.036 0.000 0.914 40 L CB 1.986 43.983 42.059 -0.103 0.000 1.470 40 L HN 0.366 nan 8.230 nan 0.000 0.421 41 D N 4.240 124.648 120.400 0.014 0.000 2.280 41 D HA 0.607 5.247 4.640 -0.000 0.000 0.236 41 D C -0.830 175.484 176.300 0.024 0.000 1.082 41 D CA 0.328 54.354 54.000 0.043 0.000 0.834 41 D CB 2.046 42.903 40.800 0.093 0.000 1.100 41 D HN 0.541 nan 8.370 nan 0.000 0.486 42 I N 2.263 122.852 120.570 0.031 0.000 2.582 42 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 42 I C -0.054 176.156 176.117 0.156 0.000 1.066 42 I CA -0.848 60.489 61.300 0.061 0.000 1.053 42 I CB 2.311 40.270 38.000 -0.068 0.000 1.241 42 I HN 0.101 nan 8.210 nan 0.000 0.421 43 N N 5.602 124.472 118.700 0.282 0.000 2.406 43 N HA 0.036 4.776 4.740 -0.000 0.000 0.269 43 N C 0.316 175.977 175.510 0.251 0.000 1.210 43 N CA 0.367 53.546 53.050 0.214 0.000 0.966 43 N CB 1.069 39.636 38.487 0.132 0.000 1.293 43 N HN 0.415 nan 8.380 nan 0.000 0.491 44 V N 3.243 123.260 119.914 0.172 0.000 3.630 44 V HA 0.014 4.134 4.120 -0.000 0.000 0.273 44 V C 1.767 177.930 176.094 0.114 0.000 1.248 44 V CA 0.837 63.230 62.300 0.156 0.000 1.170 44 V CB -0.483 31.401 31.823 0.101 0.000 0.899 44 V HN 0.644 nan 8.190 nan 0.000 0.457 45 E N -0.521 119.748 120.200 0.115 0.000 2.162 45 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 45 E C 1.848 178.494 176.600 0.076 0.000 0.953 45 E CA 0.268 56.712 56.400 0.073 0.000 0.849 45 E CB 0.235 29.968 29.700 0.054 0.000 0.810 45 E HN 0.460 nan 8.360 nan 0.000 0.470 46 L N 0.196 121.484 121.223 0.108 0.000 2.599 46 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 46 L C 0.032 177.058 176.870 0.260 0.000 1.141 46 L CA 0.314 55.226 54.840 0.121 0.000 0.877 46 L CB 0.292 42.395 42.059 0.074 0.000 1.009 46 L HN 0.068 nan 8.230 nan 0.000 0.447 47 F N 0.528 120.565 119.950 0.145 0.000 3.457 47 F HA 0.313 4.840 4.527 -0.000 0.000 0.429 47 F C -2.781 173.093 175.800 0.124 0.000 1.029 47 F CA -1.492 56.626 58.000 0.197 0.000 1.385 47 F CB 0.557 39.828 39.000 0.452 0.000 2.701 47 F HN -0.207 nan 8.300 nan 0.000 0.714 48 P HA 0.562 nan 4.420 nan 0.000 0.277 48 P C -1.178 175.987 177.300 -0.225 0.000 1.276 48 P CA -0.302 62.703 63.100 -0.158 0.000 0.788 48 P CB 1.416 33.043 31.700 -0.122 0.000 1.114 49 V N -1.281 118.596 119.914 -0.062 0.000 2.903 49 V HA 0.593 4.713 4.120 -0.000 0.000 0.289 49 V C -0.609 175.488 176.094 0.006 0.000 1.355 49 V CA -0.683 61.615 62.300 -0.003 0.000 0.953 49 V CB 1.491 33.368 31.823 0.091 0.000 1.102 49 V HN 0.812 nan 8.190 nan 0.000 0.435 50 A N 2.837 125.661 122.820 0.006 0.000 2.386 50 A HA 1.036 5.356 4.320 -0.000 0.000 0.308 50 A C 0.234 177.831 177.584 0.022 0.000 1.128 50 A CA -0.127 51.917 52.037 0.012 0.000 0.789 50 A CB 1.645 20.646 19.000 0.002 0.000 1.325 50 A HN 1.904 nan 8.150 nan 0.000 0.437 51 A N -0.110 122.723 122.820 0.021 0.000 2.475 51 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 51 A C 1.119 178.720 177.584 0.028 0.000 1.087 51 A CA 0.829 52.881 52.037 0.025 0.000 0.779 51 A CB -0.226 18.788 19.000 0.022 0.000 1.036 51 A HN 1.450 nan 8.150 nan 0.000 0.506 52 Q N -0.704 119.116 119.800 0.033 0.000 2.155 52 Q HA -0.312 4.028 4.340 -0.000 0.000 0.204 52 Q C 0.242 176.268 176.000 0.043 0.000 0.799 52 Q CA 1.765 57.591 55.803 0.038 0.000 1.413 52 Q CB -0.978 27.779 28.738 0.031 0.000 2.013 52 Q HN 0.912 nan 8.270 nan 0.000 0.583 53 D N 0.058 120.483 120.400 0.041 0.000 2.278 53 D HA 0.042 4.682 4.640 -0.000 0.000 0.234 53 D C 0.399 176.740 176.300 0.068 0.000 1.344 53 D CA 1.388 55.417 54.000 0.048 0.000 0.892 53 D CB 0.466 41.295 40.800 0.049 0.000 1.204 53 D HN 0.364 nan 8.370 nan 0.000 0.489 54 S N -0.721 115.026 115.700 0.079 0.000 2.638 54 S HA 0.673 5.143 4.470 -0.000 0.000 0.274 54 S C -1.427 173.252 174.600 0.130 0.000 1.157 54 S CA -0.844 57.420 58.200 0.107 0.000 0.826 54 S CB 1.217 64.473 63.200 0.094 0.000 1.139 54 S HN 0.324 nan 8.310 nan 0.000 0.474 55 L N 1.285 122.616 121.223 0.179 0.000 2.436 55 L HA 0.526 4.866 4.340 -0.000 0.000 0.268 55 L C -0.532 176.499 176.870 0.269 0.000 0.974 55 L CA -0.446 54.515 54.840 0.201 0.000 0.826 55 L CB 2.609 44.759 42.059 0.152 0.000 1.291 55 L HN 0.766 nan 8.230 nan 0.000 0.406 56 T N 2.616 117.301 114.554 0.218 0.000 2.832 56 T HA 0.381 4.731 4.350 -0.000 0.000 0.313 56 T C -0.325 174.553 174.700 0.297 0.000 1.035 56 T CA -0.266 61.976 62.100 0.236 0.000 0.950 56 T CB 0.319 69.271 68.868 0.139 0.000 0.984 56 T HN 0.211 nan 8.240 nan 0.000 0.486 57 V N 5.076 125.219 119.914 0.382 0.000 2.320 57 V HA 0.320 4.440 4.120 -0.000 0.000 0.265 57 V C 0.661 176.982 176.094 0.378 0.000 1.048 57 V CA -0.685 61.805 62.300 0.316 0.000 0.865 57 V CB 0.684 32.654 31.823 0.246 0.000 1.043 57 V HN 0.742 nan 8.190 nan 0.000 0.474 58 T N 6.590 121.283 114.554 0.232 0.000 2.801 58 T HA 0.557 4.907 4.350 -0.000 0.000 0.306 58 T C 0.129 174.895 174.700 0.109 0.000 1.020 58 T CA -0.179 62.061 62.100 0.233 0.000 0.948 58 T CB 0.437 69.433 68.868 0.214 0.000 0.962 58 T HN 0.311 nan 8.240 nan 0.000 0.465 59 I N 3.190 123.858 120.570 0.164 0.000 2.938 59 I HA 0.567 4.737 4.170 -0.000 0.000 0.285 59 I C 0.695 176.874 176.117 0.102 0.000 1.182 59 I CA 0.341 61.672 61.300 0.051 0.000 1.388 59 I CB 0.328 38.336 38.000 0.013 0.000 1.390 59 I HN 0.787 nan 8.210 nan 0.000 0.600 60 A N 2.625 125.504 122.820 0.098 0.000 2.490 60 A HA 0.641 4.961 4.320 -0.000 0.000 0.292 60 A C -0.141 177.552 177.584 0.181 0.000 1.047 60 A CA 0.132 52.231 52.037 0.104 0.000 0.632 60 A CB 0.604 19.616 19.000 0.020 0.000 1.323 60 A HN 0.877 nan 8.150 nan 0.000 0.448 61 S N -1.672 114.125 115.700 0.161 0.000 2.648 61 S HA 0.371 4.841 4.470 -0.000 0.000 0.270 61 S C 0.655 175.407 174.600 0.253 0.000 1.034 61 S CA 1.486 59.848 58.200 0.271 0.000 1.376 61 S CB -0.648 62.667 63.200 0.191 0.000 1.227 61 S HN 2.436 nan 8.310 nan 0.000 0.676 62 S N 1.486 117.245 115.700 0.098 0.000 3.972 62 S HA 0.597 5.067 4.470 -0.000 0.000 0.190 62 S C -0.237 174.224 174.600 -0.231 0.000 1.204 62 S CA 0.057 58.250 58.200 -0.012 0.000 1.285 62 S CB -0.862 62.394 63.200 0.093 0.000 1.849 62 S HN 0.661 nan 8.310 nan 0.000 0.762 77 R N 0.626 121.159 120.500 0.054 0.000 1.041 77 R HA -0.093 4.247 4.340 -0.000 0.000 0.426 77 R C 0.732 177.078 176.300 0.077 0.000 1.363 77 R CA 0.604 56.736 56.100 0.053 0.000 1.277 77 R CB -1.343 28.980 30.300 0.038 0.000 3.597 77 R HN 0.289 nan 8.270 nan 0.000 0.505 78 S N -0.563 115.187 115.700 0.084 0.000 3.701 78 S HA 0.165 4.635 4.470 -0.000 0.000 0.285 78 S C 0.006 174.737 174.600 0.218 0.000 1.635 78 S CA 1.217 59.492 58.200 0.126 0.000 1.364 78 S CB -0.008 63.257 63.200 0.108 0.000 0.569 78 S HN 0.493 nan 8.310 nan 0.000 0.345 79 W N -0.383 120.905 121.300 -0.020 0.000 3.118 79 W HA 0.640 5.300 4.660 -0.000 0.000 0.328 79 W C -1.263 175.243 176.519 -0.022 0.000 1.239 79 W CA -0.669 56.657 57.345 -0.031 0.000 1.176 79 W CB 0.880 30.318 29.460 -0.036 0.000 1.433 79 W HN 0.488 nan 8.180 nan 0.000 0.562 80 R N 2.894 123.027 120.500 -0.611 0.000 2.799 80 R HA 0.516 4.856 4.340 -0.000 0.000 0.270 80 R C -2.264 173.488 176.300 -0.913 0.000 1.010 80 R CA -1.474 54.370 56.100 -0.428 0.000 0.916 80 R CB 1.869 32.027 30.300 -0.236 0.000 1.228 80 R HN 0.204 nan 8.270 nan 0.000 0.469 81 P HA 0.188 nan 4.420 nan 0.000 0.320 81 P C -2.034 174.986 177.300 -0.466 0.000 1.421 81 P CA -0.086 62.660 63.100 -0.589 0.000 0.868 81 P CB -0.340 31.250 31.700 -0.183 0.000 2.140 82 P HA 0.112 nan 4.420 nan 0.000 0.325 82 P C 0.521 177.727 177.300 -0.156 0.000 1.382 82 P CA 0.203 63.205 63.100 -0.163 0.000 0.863 82 P CB 0.132 31.788 31.700 -0.074 0.000 2.140 83 Q N -2.017 117.724 119.800 -0.099 0.000 2.725 83 Q HA -0.322 4.018 4.340 -0.000 0.000 0.193 83 Q C 1.800 177.749 176.000 -0.084 0.000 2.847 83 Q CA 1.845 57.597 55.803 -0.084 0.000 0.253 83 Q CB -2.302 26.384 28.738 -0.087 0.000 0.316 83 Q HN 0.419 nan 8.270 nan 0.000 0.419 84 A N 0.417 123.172 122.820 -0.109 0.000 1.985 84 A HA -0.168 4.152 4.320 -0.000 0.000 0.223 84 A C 1.369 178.906 177.584 -0.078 0.000 1.189 84 A CA 2.386 54.365 52.037 -0.095 0.000 0.658 84 A CB -0.888 18.038 19.000 -0.123 0.000 0.820 84 A HN 0.634 nan 8.150 nan 0.000 0.464 85 G N -0.741 108.005 108.800 -0.091 0.000 3.209 85 G HA2 0.397 4.357 3.960 -0.000 0.000 0.274 85 G HA3 0.397 4.357 3.960 -0.000 0.000 0.274 85 G C 0.102 174.977 174.900 -0.043 0.000 0.850 85 G CA 0.829 45.888 45.100 -0.068 0.000 1.907 85 G HN 0.678 nan 8.290 nan 0.000 0.591 86 D N -0.698 119.683 120.400 -0.032 0.000 1.520 86 D HA -0.082 4.558 4.640 -0.000 0.000 0.776 86 D C 1.563 177.852 176.300 -0.018 0.000 0.570 86 D CA -0.014 53.973 54.000 -0.023 0.000 1.290 86 D CB -0.052 40.733 40.800 -0.026 0.000 1.181 86 D HN 0.283 nan 8.370 nan 0.000 0.425 87 R N 0.557 121.045 120.500 -0.021 0.000 2.197 87 R HA 0.410 4.750 4.340 -0.000 0.000 0.188 87 R C 1.475 177.764 176.300 -0.018 0.000 1.015 87 R CA 1.027 57.117 56.100 -0.016 0.000 1.132 87 R CB -0.426 29.866 30.300 -0.014 0.000 1.134 87 R HN 0.044 nan 8.270 nan 0.000 0.560 88 S N 2.811 118.495 115.700 -0.027 0.000 2.894 88 S HA 0.103 4.573 4.470 -0.000 0.000 0.231 88 S C 0.295 174.878 174.600 -0.028 0.000 0.971 88 S CA 0.096 58.279 58.200 -0.029 0.000 1.005 88 S CB -0.804 62.373 63.200 -0.039 0.000 0.799 88 S HN 0.155 nan 8.310 nan 0.000 0.527 89 L N 1.784 122.998 121.223 -0.016 0.000 2.652 89 L HA 0.117 4.457 4.340 -0.000 0.000 0.284 89 L C 1.523 178.393 176.870 0.001 0.000 1.204 89 L CA -0.506 54.330 54.840 -0.006 0.000 1.105 89 L CB -0.747 41.323 42.059 0.018 0.000 1.393 89 L HN 0.303 nan 8.230 nan 0.000 0.452 90 A N 1.709 124.512 122.820 -0.028 0.000 2.285 90 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 90 A C 0.862 178.467 177.584 0.036 0.000 1.188 90 A CA 0.904 52.929 52.037 -0.020 0.000 0.707 90 A CB -0.622 18.335 19.000 -0.070 0.000 0.771 90 A HN 0.757 nan 8.150 nan 0.000 0.488 91 D N 0.058 120.495 120.400 0.061 0.000 2.381 91 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 91 D C -1.247 175.159 176.300 0.177 0.000 1.068 91 D CA -0.545 53.562 54.000 0.177 0.000 0.832 91 D CB 1.049 41.909 40.800 0.100 0.000 1.101 91 D HN 0.135 nan 8.370 nan 0.000 0.515 92 D N 3.516 124.053 120.400 0.230 0.000 2.615 92 D HA 0.082 4.722 4.640 -0.000 0.000 0.236 92 D C -0.143 176.182 176.300 0.042 0.000 1.233 92 D CA -0.226 53.809 54.000 0.058 0.000 0.829 92 D CB -0.254 40.491 40.800 -0.092 0.000 1.024 92 D HN 0.355 nan 8.370 nan 0.000 0.490 93 Y N 0.522 120.840 120.300 0.029 0.000 2.545 93 Y HA 0.267 4.817 4.550 -0.000 0.000 0.324 93 Y C 1.591 177.536 175.900 0.075 0.000 1.220 93 Y CA -1.332 56.798 58.100 0.050 0.000 1.290 93 Y CB 0.570 39.059 38.460 0.047 0.000 1.355 93 Y HN -0.307 nan 8.280 nan 0.000 0.516 94 D N -0.828 119.762 120.400 0.317 0.000 2.162 94 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 94 D C -0.588 175.857 176.300 0.242 0.000 0.967 94 D CA 1.576 55.750 54.000 0.290 0.000 0.840 94 D CB 0.178 41.227 40.800 0.416 0.000 0.972 94 D HN 0.511 nan 8.370 nan 0.000 0.482 95 Y N 0.472 120.769 120.300 -0.005 0.000 2.332 95 Y HA 0.389 4.939 4.550 -0.000 0.000 0.325 95 Y C -1.617 174.177 175.900 -0.178 0.000 1.054 95 Y CA -0.675 57.332 58.100 -0.155 0.000 1.119 95 Y CB 1.381 39.510 38.460 -0.552 0.000 1.168 95 Y HN -0.393 nan 8.280 nan 0.000 0.439 96 V N 7.345 127.157 119.914 -0.169 0.000 2.638 96 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 96 V C -0.324 175.669 176.094 -0.168 0.000 1.052 96 V CA -0.705 61.553 62.300 -0.071 0.000 0.885 96 V CB 1.871 33.664 31.823 -0.049 0.000 0.999 96 V HN 0.885 nan 8.190 nan 0.000 0.424 97 M N 3.269 122.801 119.600 -0.113 0.000 2.753 97 M HA 0.622 5.102 4.480 -0.000 0.000 0.299 97 M C -1.457 174.922 176.300 0.131 0.000 1.219 97 M CA -0.837 54.389 55.300 -0.123 0.000 0.900 97 M CB 2.212 34.533 32.600 -0.465 0.000 1.628 97 M HN 0.717 nan 8.290 nan 0.000 0.502 98 Y N -0.155 120.237 120.300 0.153 0.000 2.354 98 Y HA 0.682 5.232 4.550 -0.000 0.000 0.330 98 Y C -0.762 175.325 175.900 0.312 0.000 1.011 98 Y CA -0.621 57.547 58.100 0.113 0.000 1.099 98 Y CB 1.416 39.785 38.460 -0.152 0.000 1.179 98 Y HN 0.660 nan 8.280 nan 0.000 0.442 99 G N 2.082 110.619 108.800 -0.439 0.000 3.166 99 G HA2 0.686 4.646 3.960 -0.000 0.000 0.267 99 G HA3 0.686 4.646 3.960 -0.000 0.000 0.267 99 G C -1.432 173.004 174.900 -0.774 0.000 1.256 99 G CA -0.977 43.586 45.100 -0.894 0.000 0.859 99 G HN 0.539 nan 8.290 nan 0.000 0.590 100 T N -0.542 113.707 114.554 -0.508 0.000 2.982 100 T HA 0.629 4.979 4.350 -0.000 0.000 0.321 100 T C -0.782 173.915 174.700 -0.004 0.000 1.229 100 T CA 0.077 62.048 62.100 -0.214 0.000 1.044 100 T CB 1.666 70.407 68.868 -0.211 0.000 1.184 100 T HN 1.106 nan 8.240 nan 0.000 0.477 101 A N 1.814 124.651 122.820 0.029 0.000 2.317 101 A HA 0.728 5.048 4.320 -0.000 0.000 0.327 101 A C -0.211 177.354 177.584 -0.031 0.000 1.178 101 A CA -0.579 51.345 52.037 -0.188 0.000 0.817 101 A CB 0.347 19.073 19.000 -0.457 0.000 1.189 101 A HN 1.094 nan 8.150 nan 0.000 0.489 102 Y N 0.197 120.382 120.300 -0.191 0.000 2.499 102 Y HA 0.452 5.002 4.550 -0.000 0.000 0.253 102 Y C 0.840 176.706 175.900 -0.056 0.000 1.105 102 Y CA -0.058 57.964 58.100 -0.129 0.000 1.240 102 Y CB 0.114 38.475 38.460 -0.165 0.000 1.289 102 Y HN 0.814 nan 8.280 nan 0.000 0.534 103 K N -1.156 119.089 120.400 -0.257 0.000 10.072 103 K HA -0.288 4.032 4.320 -0.000 0.000 0.514 103 K C -0.046 176.603 176.600 0.081 0.000 0.380 103 K CA 1.417 57.644 56.287 -0.100 0.000 1.951 103 K CB -1.812 30.669 32.500 -0.033 0.000 0.727 103 K HN 0.118 nan 8.250 nan 0.000 1.125 104 F N 3.132 122.966 119.950 -0.194 0.000 2.425 104 F HA -0.166 4.361 4.527 -0.000 0.000 0.158 104 F C -0.048 175.762 175.800 0.017 0.000 1.120 104 F CA 1.618 59.560 58.000 -0.095 0.000 0.747 104 F CB -1.590 37.313 39.000 -0.162 0.000 0.558 104 F HN 0.127 nan 8.300 nan 0.000 0.805 105 E N 0.449 120.642 120.200 -0.012 0.000 1.517 105 E HA -0.251 4.099 4.350 -0.000 0.000 0.274 105 E C 1.521 178.075 176.600 -0.077 0.000 0.503 105 E CA 0.638 56.993 56.400 -0.076 0.000 0.958 105 E CB -0.636 28.988 29.700 -0.127 0.000 0.809 105 E HN 0.585 nan 8.360 nan 0.000 0.336 106 E N 0.975 121.185 120.200 0.017 0.000 2.472 106 E HA -0.090 4.260 4.350 -0.000 0.000 0.200 106 E C -0.132 176.450 176.600 -0.031 0.000 1.046 106 E CA 0.156 56.581 56.400 0.041 0.000 0.871 106 E CB 0.217 30.014 29.700 0.161 0.000 0.806 106 E HN 0.270 nan 8.360 nan 0.000 0.533 107 V N 1.819 121.700 119.914 -0.054 0.000 5.855 107 V HA -0.262 3.858 4.120 -0.000 0.000 0.212 107 V C -0.029 176.043 176.094 -0.037 0.000 0.721 107 V CA 1.341 63.607 62.300 -0.057 0.000 0.746 107 V CB -1.398 30.374 31.823 -0.086 0.000 0.812 107 V HN 0.216 nan 8.190 nan 0.000 0.409 108 S N 3.336 119.025 115.700 -0.018 0.000 2.607 108 S HA 0.757 5.227 4.470 -0.000 0.000 0.303 108 S C 0.352 174.952 174.600 -0.000 0.000 1.086 108 S CA 0.022 58.219 58.200 -0.004 0.000 0.995 108 S CB 1.970 65.175 63.200 0.008 0.000 1.084 108 S HN 0.749 nan 8.310 nan 0.000 0.507 109 K N 1.741 122.144 120.400 0.004 0.000 1.754 109 K HA -0.275 4.044 4.320 -0.000 0.000 0.133 109 K C -0.464 176.139 176.600 0.004 0.000 0.942 109 K CA 2.804 59.095 56.287 0.007 0.000 0.309 109 K CB -1.160 31.348 32.500 0.013 0.000 0.695 109 K HN 0.893 nan 8.250 nan 0.000 0.828 110 D N -1.088 119.317 120.400 0.009 0.000 2.740 110 D HA 0.244 4.884 4.640 -0.000 0.000 0.305 110 D C -1.130 175.181 176.300 0.018 0.000 1.583 110 D CA -0.317 53.688 54.000 0.009 0.000 0.790 110 D CB 0.277 41.083 40.800 0.010 0.000 1.187 110 D HN 0.001 nan 8.370 nan 0.000 0.447 111 L N 0.549 121.782 121.223 0.018 0.000 2.379 111 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 111 L C 0.106 176.968 176.870 -0.013 0.000 1.084 111 L CA -0.667 54.182 54.840 0.015 0.000 0.802 111 L CB 0.474 42.546 42.059 0.021 0.000 1.175 111 L HN -0.017 nan 8.230 nan 0.000 0.448 112 I N 0.810 121.360 120.570 -0.034 0.000 2.947 112 I HA 0.779 4.949 4.170 -0.000 0.000 0.314 112 I C -0.310 175.755 176.117 -0.087 0.000 1.028 112 I CA -0.265 60.999 61.300 -0.060 0.000 1.077 112 I CB 1.881 39.839 38.000 -0.070 0.000 1.274 112 I HN 0.689 nan 8.210 nan 0.000 0.485 113 A N 3.975 126.731 122.820 -0.108 0.000 2.375 113 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 113 A C -1.349 176.108 177.584 -0.211 0.000 1.066 113 A CA -0.543 51.381 52.037 -0.188 0.000 0.722 113 A CB 1.412 20.301 19.000 -0.185 0.000 1.206 113 A HN 0.579 nan 8.150 nan 0.000 0.435 114 V N 3.128 122.876 119.914 -0.277 0.000 2.769 114 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 114 V C -0.193 175.624 176.094 -0.462 0.000 1.058 114 V CA -0.248 61.867 62.300 -0.309 0.000 0.952 114 V CB 1.684 33.316 31.823 -0.320 0.000 1.019 114 V HN 0.919 nan 8.190 nan 0.000 0.445 115 Y N 3.327 123.241 120.300 -0.642 0.000 2.539 115 Y HA 0.429 4.979 4.550 -0.000 0.000 0.284 115 Y C -0.018 175.476 175.900 -0.677 0.000 1.134 115 Y CA 0.237 57.903 58.100 -0.723 0.000 1.251 115 Y CB -0.048 37.789 38.460 -1.038 0.000 1.260 115 Y HN 0.708 nan 8.280 nan 0.000 0.528 116 Y N 0.076 120.182 120.300 -0.324 0.000 2.562 116 Y HA -0.216 4.334 4.550 -0.000 0.000 0.040 116 Y C 0.170 175.981 175.900 -0.148 0.000 1.750 116 Y CA 0.448 58.395 58.100 -0.256 0.000 1.377 116 Y CB -1.016 37.289 38.460 -0.258 0.000 2.024 116 Y HN 0.026 nan 8.280 nan 0.000 0.263 117 S N 3.965 119.585 115.700 -0.133 0.000 2.647 117 S HA 0.760 5.230 4.470 -0.000 0.000 0.300 117 S C -1.060 173.187 174.600 -0.588 0.000 1.129 117 S CA -0.794 57.275 58.200 -0.219 0.000 1.029 117 S CB 0.494 63.614 63.200 -0.133 0.000 1.007 117 S HN 0.374 nan 8.310 nan 0.000 0.484 118 F N 3.501 123.461 119.950 0.016 0.000 2.309 118 F HA 0.446 4.973 4.527 -0.000 0.000 0.366 118 F C 1.551 177.327 175.800 -0.039 0.000 1.104 118 F CA -0.186 57.791 58.000 -0.038 0.000 1.179 118 F CB 0.903 39.892 39.000 -0.018 0.000 1.437 118 F HN 0.912 nan 8.300 nan 0.000 0.528 119 G N 1.430 110.224 108.800 -0.009 0.000 2.244 119 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.274 119 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.274 119 G C 1.255 176.145 174.900 -0.016 0.000 1.002 119 G CA 0.564 45.657 45.100 -0.012 0.000 0.740 119 G HN 1.620 nan 8.290 nan 0.000 0.516 120 G N -1.879 106.908 108.800 -0.022 0.000 2.194 120 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 120 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 120 G C 0.450 175.370 174.900 0.033 0.000 0.987 120 G CA 0.199 45.289 45.100 -0.017 0.000 0.635 120 G HN 1.188 nan 8.290 nan 0.000 0.520 121 L N 1.575 122.852 121.223 0.091 0.000 2.477 121 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 121 L C 0.817 177.843 176.870 0.259 0.000 1.157 121 L CA 0.367 55.300 54.840 0.154 0.000 0.889 121 L CB 0.465 42.644 42.059 0.200 0.000 1.158 121 L HN 0.162 nan 8.230 nan 0.000 0.473 122 L N 4.553 125.906 121.223 0.216 0.000 2.334 122 L HA 0.635 4.974 4.340 -0.000 0.000 0.272 122 L C 0.027 177.048 176.870 0.252 0.000 1.020 122 L CA -0.280 54.713 54.840 0.253 0.000 0.812 122 L CB 1.966 44.170 42.059 0.241 0.000 1.264 122 L HN 0.615 nan 8.230 nan 0.000 0.439 123 M N 1.922 121.678 119.600 0.259 0.000 2.691 123 M HA 0.604 5.084 4.480 -0.000 0.000 0.293 123 M C -1.599 174.716 176.300 0.025 0.000 1.259 123 M CA -0.676 54.727 55.300 0.172 0.000 0.827 123 M CB 2.959 35.754 32.600 0.324 0.000 1.753 123 M HN 0.652 nan 8.290 nan 0.000 0.465 124 R N 2.760 123.197 120.500 -0.105 0.000 2.647 124 R HA 0.424 4.764 4.340 -0.000 0.000 0.260 124 R C -2.569 173.577 176.300 -0.257 0.000 1.154 124 R CA -0.464 55.435 56.100 -0.336 0.000 1.029 124 R CB 1.571 31.604 30.300 -0.446 0.000 1.262 124 R HN 0.800 nan 8.270 nan 0.000 0.437 125 L N 3.649 124.710 121.223 -0.268 0.000 2.294 125 L HA 0.420 4.760 4.340 -0.000 0.000 0.283 125 L C -0.014 176.745 176.870 -0.185 0.000 1.015 125 L CA -0.513 54.202 54.840 -0.209 0.000 0.831 125 L CB 1.770 43.675 42.059 -0.256 0.000 1.217 125 L HN 0.621 nan 8.230 nan 0.000 0.420 126 E N 1.533 121.668 120.200 -0.107 0.000 2.319 126 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 126 E C 0.152 176.729 176.600 -0.039 0.000 1.050 126 E CA 0.338 56.692 56.400 -0.077 0.000 0.878 126 E CB 1.577 31.265 29.700 -0.021 0.000 1.066 126 E HN 0.714 nan 8.360 nan 0.000 0.406 127 G N 1.856 110.628 108.800 -0.048 0.000 2.927 127 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.111 127 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.111 127 G C -0.057 174.851 174.900 0.012 0.000 1.198 127 G CA 0.519 45.612 45.100 -0.012 0.000 1.382 127 G HN 0.536 nan 8.290 nan 0.000 0.663 128 N N -2.630 116.040 118.700 -0.050 0.000 2.416 128 N HA -0.032 4.707 4.740 -0.000 0.000 0.326 128 N C 1.380 176.917 175.510 0.046 0.000 0.742 128 N CA 0.892 53.957 53.050 0.026 0.000 0.558 128 N CB -0.679 37.895 38.487 0.145 0.000 2.406 128 N HN 0.471 nan 8.380 nan 0.000 1.113 129 Y N 1.042 121.386 120.300 0.073 0.000 2.616 129 Y HA 0.289 4.839 4.550 -0.000 0.000 0.296 129 Y C 0.563 176.507 175.900 0.073 0.000 1.154 129 Y CA 0.489 58.626 58.100 0.061 0.000 1.325 129 Y CB -0.109 38.383 38.460 0.053 0.000 1.007 129 Y HN -0.018 nan 8.280 nan 0.000 0.542 130 R N 0.688 121.168 120.500 -0.034 0.000 2.782 130 R HA 0.270 4.610 4.340 -0.000 0.000 0.293 130 R C -0.470 175.826 176.300 -0.007 0.000 1.333 130 R CA -1.025 55.089 56.100 0.024 0.000 1.479 130 R CB -1.872 28.459 30.300 0.051 0.000 1.306 130 R HN 0.410 nan 8.270 nan 0.000 0.654 131 N N 0.830 119.532 118.700 0.004 0.000 2.022 131 N HA -0.119 4.621 4.740 -0.000 0.000 0.195 131 N C 0.355 175.872 175.510 0.013 0.000 1.063 131 N CA 0.778 53.827 53.050 -0.002 0.000 0.851 131 N CB -0.144 38.343 38.487 0.000 0.000 1.050 131 N HN 0.183 nan 8.380 nan 0.000 0.425 132 L N 1.815 123.054 121.223 0.028 0.000 3.864 132 L HA -0.017 4.323 4.340 -0.000 0.000 0.244 132 L C 0.676 177.580 176.870 0.056 0.000 1.511 132 L CA 0.221 55.084 54.840 0.039 0.000 1.053 132 L CB -1.000 41.083 42.059 0.039 0.000 1.460 132 L HN 0.395 nan 8.230 nan 0.000 0.447 133 N N -0.798 117.935 118.700 0.055 0.000 2.056 133 N HA -0.010 4.730 4.740 -0.000 0.000 0.291 133 N C 0.088 175.650 175.510 0.086 0.000 1.096 133 N CA 0.034 53.131 53.050 0.078 0.000 0.725 133 N CB 0.583 39.132 38.487 0.104 0.000 1.802 133 N HN 0.120 nan 8.380 nan 0.000 0.682 134 N N 1.614 120.354 118.700 0.066 0.000 2.457 134 N HA 0.327 5.067 4.740 -0.000 0.000 0.250 134 N C -0.880 174.672 175.510 0.070 0.000 0.982 134 N CA -0.315 52.788 53.050 0.089 0.000 0.941 134 N CB 0.858 39.379 38.487 0.057 0.000 1.120 134 N HN 0.185 nan 8.380 nan 0.000 0.505 135 L N 2.643 123.925 121.223 0.100 0.000 2.822 135 L HA -0.171 4.169 4.340 -0.000 0.000 0.288 135 L C 1.624 178.516 176.870 0.037 0.000 1.182 135 L CA 0.133 55.023 54.840 0.083 0.000 0.936 135 L CB 0.047 42.173 42.059 0.113 0.000 1.269 135 L HN 0.227 nan 8.230 nan 0.000 0.476 136 K N 1.279 121.687 120.400 0.013 0.000 2.591 136 K HA -0.190 4.130 4.320 -0.000 0.000 0.197 136 K C 0.318 176.920 176.600 0.004 0.000 1.048 136 K CA 1.183 57.468 56.287 -0.003 0.000 0.926 136 K CB -0.320 32.182 32.500 0.005 0.000 0.769 136 K HN 0.660 nan 8.250 nan 0.000 0.503 137 Q N -2.582 117.232 119.800 0.024 0.000 2.831 137 Q HA 0.255 4.595 4.340 -0.000 0.000 0.322 137 Q C 0.455 176.493 176.000 0.063 0.000 0.923 137 Q CA -0.696 55.132 55.803 0.041 0.000 0.767 137 Q CB 1.788 30.561 28.738 0.058 0.000 1.469 137 Q HN 0.059 nan 8.270 nan 0.000 0.496 138 E N 0.173 120.401 120.200 0.046 0.000 2.430 138 E HA 0.097 4.447 4.350 -0.000 0.000 0.253 138 E C -0.645 175.950 176.600 -0.009 0.000 0.903 138 E CA 0.059 56.453 56.400 -0.010 0.000 1.082 138 E CB 0.039 29.711 29.700 -0.046 0.000 1.751 138 E HN 0.708 nan 8.360 nan 0.000 0.530 139 N N 1.598 120.309 118.700 0.019 0.000 3.046 139 N HA -0.188 4.552 4.740 -0.000 0.000 0.301 139 N C -1.048 174.522 175.510 0.101 0.000 1.069 139 N CA 0.618 53.761 53.050 0.155 0.000 0.855 139 N CB -0.614 38.003 38.487 0.216 0.000 0.940 139 N HN 0.315 nan 8.380 nan 0.000 0.623 140 A N 2.179 124.939 122.820 -0.099 0.000 2.363 140 A HA 0.486 4.806 4.320 -0.000 0.000 0.296 140 A C -0.675 176.934 177.584 0.040 0.000 1.237 140 A CA -0.644 51.392 52.037 -0.001 0.000 0.773 140 A CB 0.676 19.665 19.000 -0.018 0.000 1.153 140 A HN 0.325 nan 8.150 nan 0.000 0.473 141 Y N 1.010 121.407 120.300 0.161 0.000 2.300 141 Y HA 0.583 5.133 4.550 -0.000 0.000 0.328 141 Y C 0.149 176.037 175.900 -0.020 0.000 1.270 141 Y CA -0.237 57.961 58.100 0.163 0.000 1.352 141 Y CB 1.344 39.887 38.460 0.137 0.000 1.286 141 Y HN 0.655 nan 8.280 nan 0.000 0.536 142 L N 2.956 124.214 121.223 0.057 0.000 2.455 142 L HA 0.724 5.064 4.340 -0.000 0.000 0.264 142 L C -2.068 174.684 176.870 -0.196 0.000 0.968 142 L CA -0.461 54.284 54.840 -0.159 0.000 0.827 142 L CB 1.664 43.499 42.059 -0.372 0.000 1.317 142 L HN 0.585 nan 8.230 nan 0.000 0.407 143 L N 5.363 126.425 121.223 -0.268 0.000 2.445 143 L HA 0.670 5.010 4.340 -0.000 0.000 0.262 143 L C -1.286 175.389 176.870 -0.326 0.000 0.974 143 L CA -0.234 54.336 54.840 -0.450 0.000 0.822 143 L CB 2.280 43.699 42.059 -1.066 0.000 1.339 143 L HN 0.538 nan 8.230 nan 0.000 0.409 144 I N 2.315 122.826 120.570 -0.099 0.000 2.534 144 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 144 I C -0.841 175.471 176.117 0.325 0.000 1.077 144 I CA -0.205 61.112 61.300 0.028 0.000 1.051 144 I CB 1.940 39.677 38.000 -0.438 0.000 1.234 144 I HN 0.584 nan 8.210 nan 0.000 0.425 145 R N 4.771 125.486 120.500 0.358 0.000 2.854 145 R HA 0.845 5.185 4.340 -0.000 0.000 0.271 145 R C -0.676 175.745 176.300 0.201 0.000 0.994 145 R CA -1.032 55.209 56.100 0.236 0.000 0.945 145 R CB 1.577 31.910 30.300 0.056 0.000 1.194 145 R HN 0.399 nan 8.270 nan 0.000 0.476 146 R N 0.000 120.626 120.500 0.209 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.213 56.100 0.188 0.000 0.921 146 R CB 0.000 30.409 30.300 0.182 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535