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 1n0e_1_D DATA FIRST_RESID 26 DATA SEQUENCE MLLGTFNITL DAKNRISLPA KLRAFFEGSI VINRGFENCL EVRKPQDFQK DATA SEQUENCE YFEQFNSFPS TQKDTRTLKR LIFANANFVD VDTAGRVLIP NNLINDAKLD DATA SEQUENCE KEIVLIGQFD HLEIWDKKLY EDYLANSESL ETVAERM 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 175.875 176.300 -0.709 0.000 1.140 26 M CA 0.000 54.821 55.300 -0.799 0.000 0.988 26 M CB 0.000 31.824 32.600 -1.293 0.000 1.302 27 L N 4.378 125.076 121.223 -0.876 0.000 2.268 27 L HA 0.657 4.998 4.340 0.000 0.000 0.289 27 L C -1.025 175.681 176.870 -0.274 0.000 1.064 27 L CA -0.288 54.190 54.840 -0.604 0.000 0.824 27 L CB 0.645 42.280 42.059 -0.707 0.000 1.202 27 L HN 0.634 nan 8.230 nan 0.000 0.433 28 L N 2.962 124.115 121.223 -0.116 0.000 2.371 28 L HA 0.935 5.275 4.340 0.000 0.000 0.262 28 L C 0.332 177.259 176.870 0.096 0.000 1.006 28 L CA -0.756 54.082 54.840 -0.004 0.000 0.818 28 L CB 2.132 44.187 42.059 -0.006 0.000 1.354 28 L HN 0.716 nan 8.230 nan 0.000 0.415 29 G N 0.677 109.496 108.800 0.032 0.000 2.541 29 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 29 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 29 G C -0.956 173.859 174.900 -0.142 0.000 1.286 29 G CA -0.821 44.215 45.100 -0.105 0.000 0.894 29 G HN 0.533 nan 8.290 nan 0.000 0.575 30 T N 0.440 114.735 114.554 -0.431 0.000 2.841 30 T HA 0.723 5.073 4.350 0.000 0.000 0.283 30 T C -0.948 173.387 174.700 -0.609 0.000 1.000 30 T CA -0.107 61.817 62.100 -0.293 0.000 0.977 30 T CB 1.061 69.840 68.868 -0.148 0.000 0.979 30 T HN 0.575 nan 8.240 nan 0.000 0.446 31 F N 2.009 121.937 119.950 -0.037 0.000 2.561 31 F HA 0.429 4.956 4.527 0.000 0.000 0.313 31 F C 0.364 176.156 175.800 -0.014 0.000 1.126 31 F CA -1.075 56.915 58.000 -0.017 0.000 0.918 31 F CB 1.719 40.713 39.000 -0.010 0.000 1.199 31 F HN 0.334 nan 8.300 nan 0.000 0.444 32 N N 5.222 124.011 118.700 0.149 0.000 2.444 32 N HA 0.634 5.374 4.740 0.000 0.000 0.262 32 N C -0.905 174.667 175.510 0.105 0.000 0.974 32 N CA -0.169 52.941 53.050 0.100 0.000 0.933 32 N CB 1.964 40.489 38.487 0.063 0.000 1.137 32 N HN 0.689 nan 8.380 nan 0.000 0.498 33 I N -1.989 118.634 120.570 0.087 0.000 3.264 33 I HA 0.594 4.764 4.170 0.000 0.000 0.315 33 I C -0.495 175.652 176.117 0.049 0.000 1.154 33 I CA -0.746 60.593 61.300 0.066 0.000 0.962 33 I CB 2.258 40.292 38.000 0.056 0.000 1.265 33 I HN 0.019 nan 8.210 nan 0.000 0.463 34 T N 2.818 117.394 114.554 0.036 0.000 2.895 34 T HA 0.513 4.863 4.350 0.000 0.000 0.283 34 T C -0.628 174.083 174.700 0.019 0.000 1.014 34 T CA -0.391 61.727 62.100 0.029 0.000 1.037 34 T CB 1.731 70.615 68.868 0.025 0.000 1.006 34 T HN 0.484 nan 8.240 nan 0.000 0.468 35 L N 3.094 124.328 121.223 0.018 0.000 2.313 35 L HA 0.370 4.710 4.340 0.000 0.000 0.282 35 L C 0.257 177.130 176.870 0.005 0.000 1.092 35 L CA -0.316 54.529 54.840 0.008 0.000 0.831 35 L CB 0.259 42.324 42.059 0.009 0.000 1.159 35 L HN 0.613 nan 8.230 nan 0.000 0.442 36 D N 3.325 123.725 120.400 -0.001 0.000 2.341 36 D HA 0.105 4.746 4.640 0.000 0.000 0.235 36 D C 1.023 177.322 176.300 -0.002 0.000 1.265 36 D CA 1.019 55.018 54.000 -0.002 0.000 0.888 36 D CB 1.209 42.004 40.800 -0.008 0.000 1.192 36 D HN 0.743 nan 8.370 nan 0.000 0.462 37 A N 1.803 124.622 122.820 -0.002 0.000 2.067 37 A HA -0.064 4.256 4.320 0.000 0.000 0.217 37 A C 1.414 178.995 177.584 -0.004 0.000 1.156 37 A CA 1.000 53.036 52.037 -0.001 0.000 0.683 37 A CB -0.120 18.879 19.000 -0.000 0.000 0.808 37 A HN 0.565 nan 8.150 nan 0.000 0.455 38 K N -0.351 120.045 120.400 -0.007 0.000 2.493 38 K HA 0.214 4.534 4.320 0.000 0.000 0.207 38 K C -0.367 176.225 176.600 -0.014 0.000 1.033 38 K CA -0.034 56.247 56.287 -0.010 0.000 1.161 38 K CB -0.200 32.294 32.500 -0.010 0.000 0.873 38 K HN 0.551 nan 8.250 nan 0.000 0.491 39 N N 1.559 120.252 118.700 -0.013 0.000 2.758 39 N HA -0.186 4.554 4.740 0.000 0.000 0.248 39 N C -1.090 174.406 175.510 -0.023 0.000 1.076 39 N CA 0.241 53.280 53.050 -0.017 0.000 0.696 39 N CB -0.403 38.072 38.487 -0.020 0.000 0.979 39 N HN 0.224 nan 8.380 nan 0.000 0.550 40 R N 0.587 121.074 120.500 -0.021 0.000 2.832 40 R HA 0.792 5.132 4.340 0.000 0.000 0.271 40 R C -0.064 176.221 176.300 -0.026 0.000 0.996 40 R CA -0.747 55.336 56.100 -0.028 0.000 0.977 40 R CB 1.519 31.804 30.300 -0.026 0.000 1.168 40 R HN 0.248 nan 8.270 nan 0.000 0.482 41 I N -2.486 118.062 120.570 -0.036 0.000 2.582 41 I HA 0.526 4.696 4.170 0.000 0.000 0.292 41 I C -0.837 175.256 176.117 -0.040 0.000 1.066 41 I CA -0.805 60.476 61.300 -0.032 0.000 1.053 41 I CB 2.668 40.646 38.000 -0.037 0.000 1.241 41 I HN 0.333 nan 8.210 nan 0.000 0.421 42 S N 6.639 122.322 115.700 -0.028 0.000 2.439 42 S HA 0.469 4.939 4.470 0.000 0.000 0.282 42 S C 0.056 174.629 174.600 -0.045 0.000 1.170 42 S CA -0.628 57.554 58.200 -0.029 0.000 1.054 42 S CB 0.595 63.787 63.200 -0.014 0.000 0.956 42 S HN 0.437 nan 8.310 nan 0.000 0.490 43 L N 5.371 126.561 121.223 -0.055 0.000 2.513 43 L HA 0.070 4.411 4.340 0.000 0.000 0.272 43 L C -1.276 175.544 176.870 -0.083 0.000 1.187 43 L CA -1.371 53.425 54.840 -0.073 0.000 0.895 43 L CB 0.064 42.109 42.059 -0.024 0.000 1.147 43 L HN 0.423 nan 8.230 nan 0.000 0.483 44 P HA -0.365 nan 4.420 nan 0.000 0.221 44 P C 0.730 177.991 177.300 -0.065 0.000 1.160 44 P CA 2.619 65.623 63.100 -0.159 0.000 0.933 44 P CB 0.277 31.675 31.700 -0.504 0.000 0.793 45 A N -4.683 118.094 122.820 -0.071 0.000 3.569 45 A HA -0.138 4.182 4.320 0.000 0.000 0.195 45 A C 1.542 179.123 177.584 -0.006 0.000 1.297 45 A CA 0.588 52.618 52.037 -0.011 0.000 1.174 45 A CB -1.604 17.405 19.000 0.015 0.000 0.811 45 A HN 0.096 nan 8.150 nan 0.000 0.391 46 K N 0.065 120.463 120.400 -0.004 0.000 2.211 46 K HA -0.048 4.273 4.320 0.000 0.000 0.204 46 K C 1.560 178.147 176.600 -0.022 0.000 1.047 46 K CA 1.668 57.966 56.287 0.019 0.000 0.935 46 K CB -0.211 32.346 32.500 0.095 0.000 0.728 46 K HN 0.402 nan 8.250 nan 0.000 0.452 47 L N 0.717 121.884 121.223 -0.093 0.000 2.127 47 L HA -0.027 4.313 4.340 0.000 0.000 0.203 47 L C 2.079 179.019 176.870 0.116 0.000 1.080 47 L CA 1.337 56.145 54.840 -0.054 0.000 0.768 47 L CB -0.454 41.513 42.059 -0.154 0.000 0.924 47 L HN 0.024 nan 8.230 nan 0.000 0.444 48 R N -0.271 120.294 120.500 0.108 0.000 2.133 48 R HA -0.235 4.105 4.340 0.000 0.000 0.247 48 R C 2.239 178.620 176.300 0.134 0.000 1.151 48 R CA 1.407 57.604 56.100 0.162 0.000 0.971 48 R CB -0.855 29.492 30.300 0.078 0.000 0.866 48 R HN 0.387 nan 8.270 nan 0.000 0.447 49 A N 1.265 124.126 122.820 0.068 0.000 1.903 49 A HA -0.248 4.072 4.320 0.000 0.000 0.219 49 A C 2.015 179.597 177.584 -0.004 0.000 1.191 49 A CA 1.602 53.657 52.037 0.030 0.000 0.638 49 A CB -0.789 18.224 19.000 0.022 0.000 0.823 49 A HN 0.393 nan 8.150 nan 0.000 0.451 50 F N -0.631 119.195 119.950 -0.207 0.000 2.161 50 F HA 0.005 4.533 4.527 0.000 0.000 0.300 50 F C 0.333 175.872 175.800 -0.434 0.000 1.089 50 F CA 0.697 58.455 58.000 -0.403 0.000 1.282 50 F CB -0.157 38.434 39.000 -0.682 0.000 1.010 50 F HN 0.112 nan 8.300 nan 0.000 0.485 51 F N 0.372 120.365 119.950 0.072 0.000 2.377 51 F HA 0.358 4.885 4.527 0.000 0.000 0.328 51 F C 0.975 176.751 175.800 -0.039 0.000 1.094 51 F CA -0.874 57.127 58.000 0.002 0.000 1.093 51 F CB 0.703 39.756 39.000 0.088 0.000 1.214 51 F HN -0.237 nan 8.300 nan 0.000 0.518 52 E N 0.983 121.276 120.200 0.156 0.000 3.365 52 E HA 0.318 4.668 4.350 0.000 0.000 0.512 52 E C 1.496 178.148 176.600 0.087 0.000 0.257 52 E CA 0.631 57.074 56.400 0.072 0.000 2.955 52 E CB -0.274 29.450 29.700 0.040 0.000 2.314 52 E HN 0.679 nan 8.360 nan 0.000 0.394 53 G N -0.877 107.956 108.800 0.055 0.000 3.159 53 G HA2 0.195 4.155 3.960 0.000 0.000 0.232 53 G HA3 0.195 4.155 3.960 0.000 0.000 0.232 53 G C -0.158 174.761 174.900 0.032 0.000 1.116 53 G CA 0.204 45.325 45.100 0.035 0.000 0.767 53 G HN 0.170 nan 8.290 nan 0.000 0.547 54 S N -0.376 115.359 115.700 0.060 0.000 2.546 54 S HA 0.731 5.201 4.470 0.000 0.000 0.274 54 S C -1.263 173.400 174.600 0.105 0.000 1.121 54 S CA -0.660 57.583 58.200 0.072 0.000 0.887 54 S CB 1.317 64.563 63.200 0.077 0.000 1.094 54 S HN 0.621 nan 8.310 nan 0.000 0.474 55 I N 0.355 120.965 120.570 0.067 0.000 3.095 55 I HA 0.833 5.003 4.170 0.000 0.000 0.310 55 I C -1.343 174.744 176.117 -0.050 0.000 1.196 55 I CA -0.989 60.320 61.300 0.015 0.000 0.985 55 I CB 1.634 39.511 38.000 -0.206 0.000 1.250 55 I HN 0.330 nan 8.210 nan 0.000 0.446 56 V N 3.599 123.411 119.914 -0.170 0.000 2.513 56 V HA 0.460 4.580 4.120 0.000 0.000 0.299 56 V C 0.486 176.382 176.094 -0.331 0.000 1.035 56 V CA -0.183 61.820 62.300 -0.496 0.000 0.889 56 V CB 1.532 32.760 31.823 -0.991 0.000 0.988 56 V HN 0.928 nan 8.190 nan 0.000 0.440 57 I N 3.454 123.832 120.570 -0.321 0.000 3.196 57 I HA 0.238 4.408 4.170 0.000 0.000 0.248 57 I C 0.732 176.768 176.117 -0.135 0.000 1.105 57 I CA 0.779 61.966 61.300 -0.187 0.000 1.482 57 I CB 0.332 38.237 38.000 -0.157 0.000 1.400 57 I HN 1.126 nan 8.210 nan 0.000 0.464 58 N N 1.932 120.547 118.700 -0.141 0.000 4.303 58 N HA -0.300 4.440 4.740 0.000 0.000 0.329 58 N C -0.320 175.136 175.510 -0.090 0.000 1.822 58 N CA 0.926 53.936 53.050 -0.067 0.000 3.095 58 N CB -0.481 38.058 38.487 0.087 0.000 0.307 58 N HN 0.528 nan 8.380 nan 0.000 0.883 59 R N 1.547 121.972 120.500 -0.124 0.000 2.438 59 R HA 0.605 4.945 4.340 0.000 0.000 0.287 59 R C 0.799 176.949 176.300 -0.250 0.000 1.077 59 R CA -0.183 55.808 56.100 -0.181 0.000 1.034 59 R CB 0.700 30.890 30.300 -0.183 0.000 0.993 59 R HN 0.719 nan 8.270 nan 0.000 0.459 60 G N 2.080 110.713 108.800 -0.277 0.000 2.583 60 G HA2 0.430 4.390 3.960 0.000 0.000 0.280 60 G HA3 0.430 4.390 3.960 0.000 0.000 0.280 60 G C -1.052 173.601 174.900 -0.413 0.000 1.376 60 G CA -1.089 43.814 45.100 -0.328 0.000 1.043 60 G HN 0.450 nan 8.290 nan 0.000 0.538 61 F N -0.918 118.985 119.950 -0.078 0.000 2.377 61 F HA 0.445 4.972 4.527 0.000 0.000 0.328 61 F C 0.858 176.585 175.800 -0.123 0.000 1.094 61 F CA -0.066 57.903 58.000 -0.051 0.000 1.093 61 F CB 1.455 40.473 39.000 0.030 0.000 1.214 61 F HN 0.537 nan 8.300 nan 0.000 0.518 62 E N 0.973 121.249 120.200 0.126 0.000 2.791 62 E HA -0.281 4.069 4.350 0.000 0.000 0.271 62 E C -0.806 175.692 176.600 -0.171 0.000 1.044 62 E CA 0.699 57.134 56.400 0.058 0.000 0.814 62 E CB -1.793 28.001 29.700 0.157 0.000 1.400 62 E HN 0.650 nan 8.360 nan 0.000 0.423 63 N N -2.215 116.361 118.700 -0.206 0.000 2.699 63 N HA -0.237 4.503 4.740 0.000 0.000 0.257 63 N C 0.428 175.606 175.510 -0.553 0.000 1.077 63 N CA 1.183 54.071 53.050 -0.272 0.000 0.702 63 N CB -1.856 36.553 38.487 -0.131 0.000 0.886 63 N HN 0.631 nan 8.380 nan 0.000 0.549 64 C N -2.427 116.476 119.300 -0.661 0.000 3.757 64 C HA 0.523 4.983 4.460 0.000 0.000 0.358 64 C C 0.425 175.097 174.990 -0.529 0.000 1.484 64 C CA -0.399 58.045 59.018 -0.956 0.000 1.862 64 C CB -0.317 26.386 27.740 -1.728 0.000 2.654 64 C HN 0.456 nan 8.230 nan 0.000 0.699 65 L N 1.896 122.921 121.223 -0.331 0.000 2.149 65 L HA -0.109 4.231 4.340 0.000 0.000 0.464 65 L C -0.302 176.486 176.870 -0.135 0.000 1.003 65 L CA 1.190 55.907 54.840 -0.205 0.000 1.247 65 L CB -1.083 40.871 42.059 -0.175 0.000 1.117 65 L HN 0.641 nan 8.230 nan 0.000 0.567 66 E N 1.980 122.139 120.200 -0.068 0.000 2.212 66 E HA 0.851 5.201 4.350 0.000 0.000 0.270 66 E C -0.858 175.766 176.600 0.040 0.000 0.956 66 E CA -1.052 55.373 56.400 0.043 0.000 0.825 66 E CB 2.583 32.282 29.700 -0.002 0.000 1.167 66 E HN 0.273 nan 8.360 nan 0.000 0.400 67 V N 2.098 122.083 119.914 0.118 0.000 2.709 67 V HA 0.530 4.650 4.120 0.000 0.000 0.308 67 V C -0.364 175.888 176.094 0.263 0.000 1.062 67 V CA -0.714 61.627 62.300 0.069 0.000 0.901 67 V CB 1.799 33.580 31.823 -0.071 0.000 1.003 67 V HN 0.618 nan 8.190 nan 0.000 0.425 68 R N 2.258 122.925 120.500 0.278 0.000 2.764 68 R HA 0.554 4.894 4.340 0.000 0.000 0.270 68 R C -1.222 175.366 176.300 0.479 0.000 1.014 68 R CA -1.149 55.239 56.100 0.480 0.000 0.904 68 R CB 2.617 33.168 30.300 0.418 0.000 1.236 68 R HN 0.551 nan 8.270 nan 0.000 0.466 69 K N 1.382 122.103 120.400 0.535 0.000 2.270 69 K HA 0.148 4.468 4.320 0.000 0.000 0.276 69 K C -1.866 174.924 176.600 0.316 0.000 1.023 69 K CA -1.596 54.921 56.287 0.383 0.000 0.955 69 K CB 0.825 33.441 32.500 0.193 0.000 0.975 69 K HN 0.177 nan 8.250 nan 0.000 0.471 70 P HA -0.236 nan 4.420 nan 0.000 0.217 70 P C 0.697 178.191 177.300 0.323 0.000 1.151 70 P CA 1.498 64.799 63.100 0.335 0.000 0.849 70 P CB 0.270 32.206 31.700 0.392 0.000 0.787 71 Q N -0.755 119.185 119.800 0.234 0.000 2.084 71 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 71 Q C 1.909 178.042 176.000 0.222 0.000 0.978 71 Q CA 1.506 57.423 55.803 0.190 0.000 0.844 71 Q CB -0.984 27.825 28.738 0.118 0.000 0.898 71 Q HN 0.331 nan 8.270 nan 0.000 0.426 72 D N -0.552 120.000 120.400 0.254 0.000 2.178 72 D HA -0.109 4.531 4.640 0.000 0.000 0.202 72 D C 1.488 177.985 176.300 0.328 0.000 0.974 72 D CA 0.621 54.787 54.000 0.278 0.000 0.841 72 D CB -0.118 40.873 40.800 0.317 0.000 0.953 72 D HN 0.166 nan 8.370 nan 0.000 0.478 73 F N 1.849 121.943 119.950 0.241 0.000 2.171 73 F HA -0.203 4.324 4.527 0.000 0.000 0.300 73 F C 2.497 178.493 175.800 0.327 0.000 1.090 73 F CA 1.243 59.418 58.000 0.293 0.000 1.293 73 F CB -0.134 38.974 39.000 0.180 0.000 1.013 73 F HN -0.166 nan 8.300 nan 0.000 0.486 74 Q N 0.998 120.982 119.800 0.306 0.000 2.061 74 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 74 Q C 2.043 178.162 176.000 0.198 0.000 0.984 74 Q CA 2.259 58.197 55.803 0.224 0.000 0.846 74 Q CB -0.341 28.518 28.738 0.202 0.000 0.902 74 Q HN 0.387 nan 8.270 nan 0.000 0.421 75 K N -1.064 119.443 120.400 0.179 0.000 2.097 75 K HA -0.162 4.159 4.320 0.000 0.000 0.205 75 K C 2.110 178.781 176.600 0.118 0.000 1.050 75 K CA 1.155 57.522 56.287 0.132 0.000 0.938 75 K CB -0.368 32.211 32.500 0.131 0.000 0.718 75 K HN 0.285 nan 8.250 nan 0.000 0.442 76 Y N 1.182 121.480 120.300 -0.003 0.000 2.145 76 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 76 Y C 2.015 177.888 175.900 -0.044 0.000 1.145 76 Y CA 1.239 59.297 58.100 -0.071 0.000 1.148 76 Y CB -0.623 37.788 38.460 -0.081 0.000 0.981 76 Y HN 0.042 nan 8.280 nan 0.000 0.507 77 F N 1.552 121.391 119.950 -0.186 0.000 2.095 77 F HA -0.184 4.343 4.527 0.000 0.000 0.298 77 F C 2.049 177.846 175.800 -0.005 0.000 1.104 77 F CA 2.309 60.285 58.000 -0.040 0.000 1.232 77 F CB -0.667 38.198 39.000 -0.224 0.000 0.987 77 F HN 0.179 nan 8.300 nan 0.000 0.475 78 E N -0.196 119.857 120.200 -0.245 0.000 2.331 78 E HA -0.261 4.089 4.350 0.000 0.000 0.199 78 E C 1.993 178.364 176.600 -0.381 0.000 1.008 78 E CA 1.196 57.387 56.400 -0.348 0.000 0.843 78 E CB -0.373 29.275 29.700 -0.086 0.000 0.761 78 E HN 0.672 nan 8.360 nan 0.000 0.507 79 Q N -0.581 118.974 119.800 -0.407 0.000 2.369 79 Q HA -0.070 4.270 4.340 0.000 0.000 0.206 79 Q C 1.360 176.962 176.000 -0.664 0.000 0.963 79 Q CA 0.657 56.159 55.803 -0.502 0.000 0.894 79 Q CB 0.092 28.530 28.738 -0.501 0.000 0.965 79 Q HN 0.292 nan 8.270 nan 0.000 0.475 80 F N 0.727 120.441 119.950 -0.393 0.000 2.270 80 F HA -0.015 4.512 4.527 0.000 0.000 0.295 80 F C 1.570 177.222 175.800 -0.246 0.000 1.087 80 F CA 0.536 58.428 58.000 -0.179 0.000 1.365 80 F CB -0.170 38.774 39.000 -0.093 0.000 1.056 80 F HN 0.009 nan 8.300 nan 0.000 0.506 81 N N -0.220 118.324 118.700 -0.259 0.000 2.635 81 N HA -0.120 4.620 4.740 0.000 0.000 0.191 81 N C 1.619 177.013 175.510 -0.193 0.000 1.155 81 N CA 0.974 53.897 53.050 -0.211 0.000 0.927 81 N CB -0.418 37.892 38.487 -0.296 0.000 0.976 81 N HN 0.217 nan 8.380 nan 0.000 0.448 82 S N -1.241 114.250 115.700 -0.347 0.000 2.548 82 S HA 0.151 4.621 4.470 0.000 0.000 0.215 82 S C 0.175 174.576 174.600 -0.331 0.000 0.976 82 S CA -0.348 57.627 58.200 -0.376 0.000 0.908 82 S CB -0.127 62.758 63.200 -0.526 0.000 0.781 82 S HN -0.020 nan 8.310 nan 0.000 0.519 83 F N 2.666 122.605 119.950 -0.018 0.000 2.394 83 F HA 0.494 5.021 4.527 0.000 0.000 0.340 83 F C -1.088 174.718 175.800 0.010 0.000 1.105 83 F CA -2.469 55.538 58.000 0.011 0.000 1.124 83 F CB 0.157 39.190 39.000 0.056 0.000 1.145 83 F HN -0.074 nan 8.300 nan 0.000 0.505 84 P HA -0.413 nan 4.420 nan 0.000 0.217 84 P C 1.276 178.633 177.300 0.095 0.000 0.937 84 P CA 3.490 66.659 63.100 0.116 0.000 1.028 84 P CB 0.106 31.864 31.700 0.097 0.000 0.735 85 S N -4.935 110.823 115.700 0.097 0.000 1.670 85 S HA -0.206 4.264 4.470 0.000 0.000 0.245 85 S C 1.408 176.041 174.600 0.053 0.000 0.926 85 S CA 1.883 60.130 58.200 0.078 0.000 1.287 85 S CB -2.833 60.413 63.200 0.076 0.000 1.553 85 S HN 0.474 nan 8.310 nan 0.000 0.527 86 T N 0.021 114.603 114.554 0.047 0.000 3.088 86 T HA 0.269 4.619 4.350 0.000 0.000 0.259 86 T C 0.580 175.297 174.700 0.028 0.000 1.122 86 T CA 0.457 62.578 62.100 0.034 0.000 1.095 86 T CB -0.123 68.763 68.868 0.030 0.000 0.930 86 T HN 0.448 nan 8.240 nan 0.000 0.508 87 Q N 1.502 121.322 119.800 0.032 0.000 2.267 87 Q HA 0.315 4.655 4.340 0.000 0.000 0.255 87 Q C 1.098 177.104 176.000 0.010 0.000 0.923 87 Q CA -0.204 55.611 55.803 0.020 0.000 0.925 87 Q CB 1.917 30.667 28.738 0.020 0.000 1.195 87 Q HN 0.367 nan 8.270 nan 0.000 0.417 88 K N 2.682 123.084 120.400 0.002 0.000 2.044 88 K HA -0.227 4.094 4.320 0.000 0.000 0.210 88 K C 0.516 177.106 176.600 -0.017 0.000 1.049 88 K CA 1.773 58.058 56.287 -0.004 0.000 0.927 88 K CB 0.296 32.793 32.500 -0.005 0.000 0.713 88 K HN 0.511 nan 8.250 nan 0.000 0.443 89 D N -0.012 120.371 120.400 -0.027 0.000 2.123 89 D HA -0.140 4.500 4.640 0.000 0.000 0.196 89 D C 1.839 178.098 176.300 -0.068 0.000 0.992 89 D CA 1.579 55.550 54.000 -0.049 0.000 0.833 89 D CB -0.511 40.252 40.800 -0.062 0.000 0.954 89 D HN 0.314 nan 8.370 nan 0.000 0.455 90 T N 1.089 115.610 114.554 -0.055 0.000 2.684 90 T HA -0.139 4.211 4.350 0.000 0.000 0.267 90 T C 2.002 176.680 174.700 -0.038 0.000 1.036 90 T CA 0.991 63.064 62.100 -0.046 0.000 1.148 90 T CB -0.054 68.837 68.868 0.038 0.000 0.863 90 T HN 0.194 nan 8.240 nan 0.000 0.436 91 R N 0.543 121.035 120.500 -0.014 0.000 2.096 91 R HA -0.058 4.282 4.340 0.000 0.000 0.235 91 R C 2.743 179.019 176.300 -0.040 0.000 1.127 91 R CA 1.588 57.684 56.100 -0.008 0.000 0.968 91 R CB -0.766 29.539 30.300 0.007 0.000 0.861 91 R HN 0.348 nan 8.270 nan 0.000 0.440 92 T N 1.901 116.425 114.554 -0.050 0.000 2.737 92 T HA -0.124 4.226 4.350 0.000 0.000 0.265 92 T C 1.790 176.424 174.700 -0.109 0.000 1.038 92 T CA 0.988 63.050 62.100 -0.063 0.000 1.144 92 T CB -0.248 68.590 68.868 -0.049 0.000 0.866 92 T HN 0.067 nan 8.240 nan 0.000 0.434 93 L N 1.262 122.406 121.223 -0.133 0.000 1.989 93 L HA -0.105 4.235 4.340 0.000 0.000 0.211 93 L C 2.256 178.899 176.870 -0.377 0.000 1.071 93 L CA 1.902 56.616 54.840 -0.210 0.000 0.749 93 L CB -0.458 41.484 42.059 -0.195 0.000 0.890 93 L HN 0.097 nan 8.230 nan 0.000 0.431 94 K N -1.035 119.156 120.400 -0.349 0.000 2.152 94 K HA -0.157 4.163 4.320 0.000 0.000 0.206 94 K C 2.171 178.621 176.600 -0.249 0.000 1.048 94 K CA 1.596 57.651 56.287 -0.388 0.000 0.933 94 K CB -0.149 32.335 32.500 -0.025 0.000 0.721 94 K HN 0.324 nan 8.250 nan 0.000 0.447 95 R N 0.254 120.673 120.500 -0.135 0.000 2.119 95 R HA 0.053 4.393 4.340 0.000 0.000 0.222 95 R C 2.110 178.339 176.300 -0.118 0.000 1.088 95 R CA 0.696 56.754 56.100 -0.070 0.000 0.984 95 R CB -0.061 30.218 30.300 -0.036 0.000 0.884 95 R HN 0.134 nan 8.270 nan 0.000 0.447 96 L N 0.185 121.304 121.223 -0.175 0.000 2.240 96 L HA -0.061 4.279 4.340 0.000 0.000 0.211 96 L C 2.011 178.737 176.870 -0.239 0.000 1.106 96 L CA 0.905 55.640 54.840 -0.175 0.000 0.793 96 L CB -0.126 41.834 42.059 -0.165 0.000 0.927 96 L HN 0.178 nan 8.230 nan 0.000 0.446 97 I N -1.305 119.034 120.570 -0.385 0.000 2.405 97 I HA -0.162 4.008 4.170 0.000 0.000 0.236 97 I C 2.122 178.079 176.117 -0.267 0.000 1.071 97 I CA 0.904 61.930 61.300 -0.457 0.000 1.398 97 I CB -0.274 37.219 38.000 -0.846 0.000 1.162 97 I HN 0.012 nan 8.210 nan 0.000 0.432 98 F N 1.425 121.371 119.950 -0.006 0.000 2.293 98 F HA -0.062 4.465 4.527 0.000 0.000 0.300 98 F C 2.535 178.328 175.800 -0.011 0.000 1.086 98 F CA 0.754 58.780 58.000 0.043 0.000 1.375 98 F CB -1.331 37.696 39.000 0.046 0.000 1.045 98 F HN 0.020 nan 8.300 nan 0.000 0.516 99 A N -0.315 122.562 122.820 0.096 0.000 2.066 99 A HA -0.089 4.231 4.320 0.000 0.000 0.218 99 A C 1.654 179.241 177.584 0.006 0.000 1.157 99 A CA 1.223 53.286 52.037 0.043 0.000 0.670 99 A CB -0.511 18.493 19.000 0.007 0.000 0.804 99 A HN 0.331 nan 8.150 nan 0.000 0.453 100 N N -0.252 118.439 118.700 -0.014 0.000 2.275 100 N HA 0.336 5.077 4.740 0.000 0.000 0.236 100 N C -0.146 175.334 175.510 -0.051 0.000 1.154 100 N CA 0.503 53.527 53.050 -0.044 0.000 0.866 100 N CB 0.750 39.192 38.487 -0.074 0.000 1.093 100 N HN 0.412 nan 8.380 nan 0.000 0.515 101 A N 0.681 123.487 122.820 -0.024 0.000 2.306 101 A HA 0.737 5.057 4.320 0.000 0.000 0.330 101 A C -0.274 177.195 177.584 -0.192 0.000 1.146 101 A CA -0.367 51.607 52.037 -0.104 0.000 0.827 101 A CB 0.832 19.825 19.000 -0.012 0.000 1.178 101 A HN 0.254 nan 8.150 nan 0.000 0.490 102 N N -0.964 117.551 118.700 -0.310 0.000 2.484 102 N HA 0.524 5.264 4.740 0.000 0.000 0.269 102 N C -1.695 173.590 175.510 -0.375 0.000 1.237 102 N CA -0.461 52.430 53.050 -0.265 0.000 0.838 102 N CB 1.216 39.630 38.487 -0.123 0.000 1.593 102 N HN 0.464 nan 8.380 nan 0.000 0.485 103 F N 0.978 120.842 119.950 -0.144 0.000 2.394 103 F HA 0.552 5.079 4.527 0.000 0.000 0.340 103 F C -0.006 175.731 175.800 -0.104 0.000 1.105 103 F CA -0.402 57.520 58.000 -0.130 0.000 1.124 103 F CB 1.057 39.998 39.000 -0.099 0.000 1.145 103 F HN 0.009 nan 8.300 nan 0.000 0.505 104 V N 3.384 123.348 119.914 0.083 0.000 2.623 104 V HA 0.259 4.379 4.120 0.000 0.000 0.304 104 V C -0.735 175.366 176.094 0.011 0.000 1.054 104 V CA -1.148 61.160 62.300 0.013 0.000 0.882 104 V CB 1.928 33.718 31.823 -0.054 0.000 1.002 104 V HN 0.541 nan 8.190 nan 0.000 0.424 105 D N 2.699 123.101 120.400 0.003 0.000 2.304 105 D HA 0.306 4.946 4.640 0.000 0.000 0.250 105 D C -0.217 176.068 176.300 -0.025 0.000 1.107 105 D CA -0.036 53.961 54.000 -0.006 0.000 0.885 105 D CB 2.394 43.188 40.800 -0.010 0.000 1.192 105 D HN 0.258 nan 8.370 nan 0.000 0.436 106 V N 3.653 123.552 119.914 -0.024 0.000 2.389 106 V HA 0.015 4.135 4.120 0.000 0.000 0.264 106 V C 0.594 176.678 176.094 -0.017 0.000 1.049 106 V CA -0.759 61.521 62.300 -0.034 0.000 0.932 106 V CB 0.836 32.644 31.823 -0.025 0.000 1.011 106 V HN 0.529 nan 8.190 nan 0.000 0.475 107 D N 3.496 123.884 120.400 -0.020 0.000 2.369 107 D HA -0.029 4.611 4.640 0.000 0.000 0.241 107 D C 1.557 177.853 176.300 -0.007 0.000 1.271 107 D CA 0.389 54.381 54.000 -0.013 0.000 0.942 107 D CB 0.455 41.246 40.800 -0.015 0.000 1.129 107 D HN 0.554 nan 8.370 nan 0.000 0.476 108 T N -2.776 111.774 114.554 -0.006 0.000 2.778 108 T HA -0.179 4.171 4.350 0.000 0.000 0.269 108 T C 1.720 176.419 174.700 -0.000 0.000 1.050 108 T CA 1.433 63.531 62.100 -0.002 0.000 1.137 108 T CB -0.722 68.144 68.868 -0.003 0.000 0.860 108 T HN 0.580 nan 8.240 nan 0.000 0.468 109 A N 0.666 123.484 122.820 -0.003 0.000 2.278 109 A HA 0.596 4.916 4.320 0.000 0.000 0.212 109 A C 1.994 179.576 177.584 -0.003 0.000 1.213 109 A CA 0.536 52.572 52.037 -0.002 0.000 0.840 109 A CB -1.101 17.896 19.000 -0.004 0.000 0.866 109 A HN 1.401 nan 8.150 nan 0.000 0.489 110 G N -0.590 108.208 108.800 -0.004 0.000 2.143 110 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 110 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 110 G C 0.240 175.127 174.900 -0.023 0.000 0.981 110 G CA 0.363 45.460 45.100 -0.005 0.000 0.665 110 G HN 0.659 nan 8.290 nan 0.000 0.528 111 R N -0.812 119.673 120.500 -0.026 0.000 2.459 111 R HA 0.656 4.997 4.340 0.000 0.000 0.281 111 R C -0.108 176.162 176.300 -0.051 0.000 1.050 111 R CA -0.507 55.571 56.100 -0.036 0.000 1.055 111 R CB 1.793 32.078 30.300 -0.026 0.000 1.045 111 R HN 0.114 nan 8.270 nan 0.000 0.495 112 V N 3.526 123.401 119.914 -0.065 0.000 2.588 112 V HA 0.283 4.403 4.120 0.000 0.000 0.304 112 V C -0.586 175.470 176.094 -0.064 0.000 1.042 112 V CA -0.832 61.420 62.300 -0.080 0.000 0.877 112 V CB 1.872 33.620 31.823 -0.125 0.000 0.996 112 V HN 0.575 nan 8.190 nan 0.000 0.425 113 L N 5.969 127.159 121.223 -0.054 0.000 2.260 113 L HA 0.556 4.896 4.340 0.000 0.000 0.289 113 L C -0.441 176.398 176.870 -0.053 0.000 1.057 113 L CA -0.322 54.491 54.840 -0.045 0.000 0.811 113 L CB 0.680 42.718 42.059 -0.034 0.000 1.184 113 L HN 0.563 nan 8.230 nan 0.000 0.429 114 I N 7.299 127.837 120.570 -0.052 0.000 2.416 114 I HA 0.228 4.399 4.170 0.000 0.000 0.288 114 I C -1.904 174.183 176.117 -0.050 0.000 1.051 114 I CA -1.855 59.409 61.300 -0.059 0.000 1.375 114 I CB 0.923 38.888 38.000 -0.059 0.000 1.407 114 I HN 0.438 nan 8.210 nan 0.000 0.516 115 P HA 0.040 nan 4.420 nan 0.000 0.267 115 P C 0.283 177.558 177.300 -0.042 0.000 1.200 115 P CA -0.102 62.971 63.100 -0.046 0.000 0.772 115 P CB 0.472 32.141 31.700 -0.052 0.000 0.855 116 N N 2.643 121.323 118.700 -0.034 0.000 2.021 116 N HA -0.232 4.508 4.740 0.000 0.000 0.198 116 N C 1.372 176.862 175.510 -0.035 0.000 1.041 116 N CA 2.253 55.285 53.050 -0.030 0.000 0.862 116 N CB -1.160 37.313 38.487 -0.024 0.000 1.048 116 N HN 0.623 nan 8.380 nan 0.000 0.427 117 N N 0.756 119.434 118.700 -0.037 0.000 2.061 117 N HA -0.162 4.578 4.740 0.000 0.000 0.193 117 N C 1.499 176.978 175.510 -0.053 0.000 1.030 117 N CA 1.190 54.215 53.050 -0.042 0.000 0.856 117 N CB -0.491 37.971 38.487 -0.042 0.000 1.023 117 N HN 0.040 nan 8.380 nan 0.000 0.424 118 L N 0.388 121.574 121.223 -0.061 0.000 2.156 118 L HA 0.050 4.390 4.340 0.000 0.000 0.208 118 L C 2.233 179.062 176.870 -0.069 0.000 1.095 118 L CA 0.837 55.632 54.840 -0.075 0.000 0.770 118 L CB -0.683 41.325 42.059 -0.085 0.000 0.914 118 L HN 0.333 nan 8.230 nan 0.000 0.439 119 I N -0.095 120.443 120.570 -0.054 0.000 2.208 119 I HA -0.288 3.882 4.170 0.000 0.000 0.245 119 I C 2.129 178.223 176.117 -0.038 0.000 1.097 119 I CA 1.221 62.496 61.300 -0.043 0.000 1.363 119 I CB -1.032 36.949 38.000 -0.031 0.000 1.051 119 I HN 0.395 nan 8.210 nan 0.000 0.413 120 N N 1.027 119.705 118.700 -0.036 0.000 2.106 120 N HA -0.161 4.579 4.740 0.000 0.000 0.188 120 N C 1.399 176.886 175.510 -0.038 0.000 1.029 120 N CA 1.308 54.340 53.050 -0.030 0.000 0.848 120 N CB -0.379 38.093 38.487 -0.026 0.000 1.007 120 N HN 0.336 nan 8.380 nan 0.000 0.423 121 D N 1.034 121.402 120.400 -0.054 0.000 2.149 121 D HA -0.090 4.550 4.640 0.000 0.000 0.198 121 D C 1.316 177.568 176.300 -0.081 0.000 0.990 121 D CA 0.952 54.911 54.000 -0.069 0.000 0.839 121 D CB -0.156 40.590 40.800 -0.089 0.000 0.948 121 D HN 0.276 nan 8.370 nan 0.000 0.460 122 A N -0.117 122.651 122.820 -0.088 0.000 2.345 122 A HA 0.051 4.371 4.320 0.000 0.000 0.225 122 A C 0.404 177.962 177.584 -0.043 0.000 1.243 122 A CA -0.094 51.881 52.037 -0.103 0.000 0.875 122 A CB 0.037 18.952 19.000 -0.142 0.000 0.929 122 A HN -0.064 nan 8.150 nan 0.000 0.502 123 K N -1.009 119.377 120.400 -0.023 0.000 3.035 123 K HA -0.178 4.142 4.320 0.000 0.000 0.262 123 K C -0.645 175.965 176.600 0.016 0.000 1.024 123 K CA 0.350 56.639 56.287 0.005 0.000 0.748 123 K CB -2.180 30.335 32.500 0.026 0.000 1.247 123 K HN 0.363 nan 8.250 nan 0.000 0.482 124 L N 1.027 122.251 121.223 0.001 0.000 2.410 124 L HA 0.057 4.397 4.340 0.000 0.000 0.273 124 L C 1.509 178.387 176.870 0.013 0.000 1.144 124 L CA 0.876 55.722 54.840 0.010 0.000 0.863 124 L CB 0.732 42.786 42.059 -0.009 0.000 1.140 124 L HN 0.246 nan 8.230 nan 0.000 0.463 125 D N 2.356 122.770 120.400 0.025 0.000 3.074 125 D HA 0.211 4.851 4.640 0.000 0.000 0.227 125 D C -0.250 176.063 176.300 0.022 0.000 1.553 125 D CA 0.169 54.182 54.000 0.022 0.000 1.347 125 D CB 0.649 41.465 40.800 0.028 0.000 1.021 125 D HN 0.328 nan 8.370 nan 0.000 0.260 126 K N 0.172 120.590 120.400 0.030 0.000 2.525 126 K HA 0.334 4.654 4.320 0.000 0.000 0.254 126 K C -1.622 175.002 176.600 0.041 0.000 0.934 126 K CA -0.405 55.899 56.287 0.029 0.000 0.802 126 K CB 1.408 33.924 32.500 0.025 0.000 1.295 126 K HN 0.226 nan 8.250 nan 0.000 0.433 127 E N 3.374 123.600 120.200 0.043 0.000 6.912 127 E HA -0.119 4.232 4.350 0.000 0.000 0.189 127 E C -0.857 175.785 176.600 0.070 0.000 1.039 127 E CA 0.193 56.626 56.400 0.054 0.000 1.563 127 E CB -0.285 29.449 29.700 0.057 0.000 0.928 127 E HN 0.381 nan 8.360 nan 0.000 0.296 128 I N 2.094 122.705 120.570 0.067 0.000 2.750 128 I HA 0.519 4.689 4.170 0.000 0.000 0.308 128 I C 0.591 176.757 176.117 0.083 0.000 1.016 128 I CA -0.873 60.474 61.300 0.078 0.000 1.098 128 I CB 1.915 39.948 38.000 0.055 0.000 1.279 128 I HN 0.154 nan 8.210 nan 0.000 0.454 129 V N 5.542 125.507 119.914 0.086 0.000 2.483 129 V HA 0.423 4.543 4.120 0.000 0.000 0.297 129 V C -0.163 175.943 176.094 0.021 0.000 1.027 129 V CA -0.563 61.747 62.300 0.017 0.000 0.855 129 V CB 2.094 33.843 31.823 -0.122 0.000 0.995 129 V HN 0.399 nan 8.190 nan 0.000 0.424 130 L N 6.564 127.836 121.223 0.081 0.000 2.282 130 L HA 0.671 5.011 4.340 0.000 0.000 0.288 130 L C -0.353 176.605 176.870 0.147 0.000 1.033 130 L CA -0.516 54.394 54.840 0.116 0.000 0.807 130 L CB 1.544 43.668 42.059 0.107 0.000 1.209 130 L HN 0.651 nan 8.230 nan 0.000 0.423 131 I N -0.276 120.335 120.570 0.067 0.000 2.465 131 I HA 0.687 4.857 4.170 0.000 0.000 0.291 131 I C 0.312 176.463 176.117 0.057 0.000 1.014 131 I CA -0.680 60.643 61.300 0.039 0.000 1.093 131 I CB 1.883 39.823 38.000 -0.100 0.000 1.267 131 I HN 0.530 nan 8.210 nan 0.000 0.431 132 G N 4.697 113.545 108.800 0.079 0.000 2.380 132 G HA2 0.304 4.264 3.960 0.000 0.000 0.262 132 G HA3 0.304 4.264 3.960 0.000 0.000 0.262 132 G C -0.004 174.854 174.900 -0.069 0.000 1.243 132 G CA -0.288 44.801 45.100 -0.018 0.000 0.865 132 G HN 0.722 nan 8.290 nan 0.000 0.513 133 Q N 2.414 122.098 119.800 -0.194 0.000 2.182 133 Q HA 0.175 4.516 4.340 0.000 0.000 0.270 133 Q C 0.682 176.677 176.000 -0.008 0.000 0.861 133 Q CA -0.860 54.833 55.803 -0.184 0.000 1.098 133 Q CB -0.136 28.252 28.738 -0.582 0.000 1.188 133 Q HN 0.779 nan 8.270 nan 0.000 0.464 134 F N 0.611 120.453 119.950 -0.179 0.000 2.550 134 F HA -0.524 4.004 4.527 0.000 0.000 0.715 134 F C 1.304 177.022 175.800 -0.137 0.000 0.486 134 F CA 2.477 60.395 58.000 -0.135 0.000 0.724 134 F CB -0.634 38.344 39.000 -0.036 0.000 1.603 134 F HN 0.251 nan 8.300 nan 0.000 0.270 135 D N -0.434 120.186 120.400 0.366 0.000 2.097 135 D HA -0.059 4.581 4.640 0.000 0.000 0.197 135 D C 0.825 177.295 176.300 0.284 0.000 0.984 135 D CA 2.006 56.229 54.000 0.371 0.000 0.826 135 D CB -0.239 40.823 40.800 0.436 0.000 0.973 135 D HN 0.699 nan 8.370 nan 0.000 0.460 136 H N -1.901 117.209 119.070 0.066 0.000 3.043 136 H HA 0.559 5.116 4.556 0.000 0.000 0.302 136 H C -0.986 174.368 175.328 0.043 0.000 1.506 136 H CA -0.993 55.103 56.048 0.079 0.000 1.282 136 H CB 1.189 30.994 29.762 0.071 0.000 1.914 136 H HN 0.003 nan 8.280 nan 0.000 0.625 137 L N 0.042 121.318 121.223 0.089 0.000 2.381 137 L HA 0.493 4.833 4.340 0.000 0.000 0.268 137 L C -1.032 175.892 176.870 0.089 0.000 0.997 137 L CA -0.612 54.244 54.840 0.026 0.000 0.818 137 L CB 2.384 44.542 42.059 0.165 0.000 1.310 137 L HN 0.698 nan 8.230 nan 0.000 0.416 138 E N 4.828 125.073 120.200 0.076 0.000 2.199 138 E HA 0.466 4.817 4.350 0.000 0.000 0.269 138 E C -1.224 175.441 176.600 0.108 0.000 0.899 138 E CA -0.698 55.771 56.400 0.115 0.000 0.772 138 E CB 2.906 32.756 29.700 0.250 0.000 1.155 138 E HN 0.503 nan 8.360 nan 0.000 0.408 139 I N 2.553 123.110 120.570 -0.022 0.000 2.330 139 I HA 0.328 4.498 4.170 0.000 0.000 0.289 139 I C -0.881 175.197 176.117 -0.065 0.000 1.001 139 I CA -0.550 60.746 61.300 -0.006 0.000 1.193 139 I CB 0.576 38.543 38.000 -0.056 0.000 1.345 139 I HN 0.352 nan 8.210 nan 0.000 0.461 140 W N 3.946 125.190 121.300 -0.093 0.000 2.799 140 W HA 0.330 4.990 4.660 0.000 0.000 0.349 140 W C -0.192 176.322 176.519 -0.008 0.000 1.100 140 W CA -0.546 56.765 57.345 -0.056 0.000 1.174 140 W CB 1.005 30.405 29.460 -0.099 0.000 1.427 140 W HN 0.356 nan 8.180 nan 0.000 0.547 141 D N 1.657 122.244 120.400 0.311 0.000 2.312 141 D HA 0.065 4.705 4.640 0.000 0.000 0.252 141 D C 1.274 177.737 176.300 0.272 0.000 1.150 141 D CA 0.112 54.239 54.000 0.212 0.000 0.870 141 D CB 1.260 42.159 40.800 0.166 0.000 1.153 141 D HN 0.412 nan 8.370 nan 0.000 0.457 142 K N 3.128 123.644 120.400 0.194 0.000 2.059 142 K HA -0.318 4.002 4.320 0.000 0.000 0.212 142 K C 1.591 178.307 176.600 0.193 0.000 1.050 142 K CA 1.572 57.972 56.287 0.189 0.000 0.927 142 K CB 0.027 32.602 32.500 0.125 0.000 0.714 142 K HN 0.268 nan 8.250 nan 0.000 0.447 143 K N 0.796 121.289 120.400 0.156 0.000 1.991 143 K HA -0.143 4.177 4.320 0.000 0.000 0.212 143 K C 1.971 178.672 176.600 0.169 0.000 1.049 143 K CA 1.512 57.877 56.287 0.130 0.000 0.932 143 K CB -0.645 31.917 32.500 0.103 0.000 0.717 143 K HN 0.097 nan 8.250 nan 0.000 0.441 144 L N 0.251 121.615 121.223 0.234 0.000 2.043 144 L HA -0.191 4.149 4.340 0.000 0.000 0.212 144 L C 2.344 179.444 176.870 0.383 0.000 1.075 144 L CA 1.827 56.859 54.840 0.320 0.000 0.752 144 L CB -1.088 41.202 42.059 0.386 0.000 0.891 144 L HN 0.329 nan 8.230 nan 0.000 0.432 145 Y N 0.769 121.191 120.300 0.203 0.000 2.114 145 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 145 Y C 2.482 178.317 175.900 -0.109 0.000 1.143 145 Y CA 1.874 59.848 58.100 -0.210 0.000 1.135 145 Y CB -0.321 37.924 38.460 -0.358 0.000 0.980 145 Y HN 0.330 nan 8.280 nan 0.000 0.499 146 E N -0.356 119.786 120.200 -0.097 0.000 2.118 146 E HA -0.223 4.127 4.350 0.000 0.000 0.195 146 E C 1.691 178.212 176.600 -0.132 0.000 0.992 146 E CA 1.288 57.581 56.400 -0.179 0.000 0.804 146 E CB -0.169 29.506 29.700 -0.043 0.000 0.741 146 E HN 0.557 nan 8.360 nan 0.000 0.458 147 D N 0.095 120.484 120.400 -0.018 0.000 2.144 147 D HA -0.151 4.489 4.640 0.000 0.000 0.200 147 D C 1.719 178.016 176.300 -0.005 0.000 0.978 147 D CA 0.806 54.811 54.000 0.009 0.000 0.833 147 D CB -0.342 40.505 40.800 0.079 0.000 0.961 147 D HN 0.213 nan 8.370 nan 0.000 0.470 148 Y N 1.173 121.412 120.300 -0.102 0.000 2.145 148 Y HA -0.197 4.354 4.550 0.000 0.000 0.286 148 Y C 2.032 177.807 175.900 -0.209 0.000 1.145 148 Y CA 1.132 59.169 58.100 -0.104 0.000 1.148 148 Y CB -0.327 38.053 38.460 -0.133 0.000 0.981 148 Y HN -0.139 nan 8.280 nan 0.000 0.507 149 L N 0.319 121.315 121.223 -0.379 0.000 2.093 149 L HA -0.110 4.230 4.340 0.000 0.000 0.208 149 L C 2.700 179.386 176.870 -0.306 0.000 1.085 149 L CA 1.851 56.433 54.840 -0.430 0.000 0.755 149 L CB -1.599 40.165 42.059 -0.493 0.000 0.904 149 L HN 0.366 nan 8.230 nan 0.000 0.435 150 A N -0.576 122.109 122.820 -0.224 0.000 1.865 150 A HA -0.168 4.152 4.320 0.000 0.000 0.217 150 A C 1.712 179.205 177.584 -0.151 0.000 1.191 150 A CA 1.597 53.544 52.037 -0.151 0.000 0.623 150 A CB -0.582 18.359 19.000 -0.098 0.000 0.826 150 A HN 0.504 nan 8.150 nan 0.000 0.444 151 N N -0.373 118.227 118.700 -0.166 0.000 2.295 151 N HA 0.251 4.991 4.740 0.000 0.000 0.273 151 N C 0.324 175.689 175.510 -0.241 0.000 1.318 151 N CA 1.010 53.967 53.050 -0.155 0.000 0.935 151 N CB -0.504 37.912 38.487 -0.118 0.000 1.061 151 N HN 0.564 nan 8.380 nan 0.000 0.462 152 S N -0.550 114.993 115.700 -0.262 0.000 3.030 152 S HA -0.168 4.302 4.470 0.000 0.000 0.855 152 S C -0.363 174.122 174.600 -0.191 0.000 0.973 152 S CA 0.081 58.094 58.200 -0.310 0.000 1.342 152 S CB -1.035 61.823 63.200 -0.570 0.000 0.961 152 S HN 0.407 nan 8.310 nan 0.000 0.275 153 E N 2.816 122.938 120.200 -0.131 0.000 2.397 153 E HA 0.421 4.771 4.350 0.000 0.000 0.254 153 E C 0.966 177.517 176.600 -0.082 0.000 1.231 153 E CA 0.049 56.397 56.400 -0.087 0.000 0.954 153 E CB 0.407 30.072 29.700 -0.058 0.000 1.024 153 E HN 0.917 nan 8.360 nan 0.000 0.481 154 S N 0.246 115.910 115.700 -0.060 0.000 2.589 154 S HA -0.032 4.438 4.470 0.000 0.000 0.265 154 S C 0.941 175.518 174.600 -0.037 0.000 1.342 154 S CA -0.622 57.548 58.200 -0.050 0.000 1.005 154 S CB 0.658 63.835 63.200 -0.039 0.000 0.909 154 S HN 0.517 nan 8.310 nan 0.000 0.555 155 L N 1.013 122.218 121.223 -0.030 0.000 2.046 155 L HA -0.004 4.336 4.340 0.000 0.000 0.208 155 L C 2.289 179.151 176.870 -0.012 0.000 1.077 155 L CA 2.007 56.837 54.840 -0.017 0.000 0.747 155 L CB -1.293 40.758 42.059 -0.013 0.000 0.896 155 L HN 0.833 nan 8.230 nan 0.000 0.432 156 E N -0.963 119.228 120.200 -0.015 0.000 2.047 156 E HA -0.143 4.207 4.350 0.000 0.000 0.191 156 E C 2.091 178.684 176.600 -0.012 0.000 0.987 156 E CA 1.784 58.176 56.400 -0.012 0.000 0.799 156 E CB -0.730 28.962 29.700 -0.014 0.000 0.752 156 E HN 0.450 nan 8.360 nan 0.000 0.449 157 T N 0.487 115.031 114.554 -0.017 0.000 2.652 157 T HA -0.151 4.200 4.350 0.000 0.000 0.267 157 T C 2.032 176.724 174.700 -0.012 0.000 1.039 157 T CA 1.533 63.623 62.100 -0.016 0.000 1.153 157 T CB -0.463 68.392 68.868 -0.022 0.000 0.863 157 T HN -0.038 nan 8.240 nan 0.000 0.428 158 V N 1.833 121.739 119.914 -0.012 0.000 2.287 158 V HA -0.195 3.925 4.120 0.000 0.000 0.248 158 V C 2.920 179.015 176.094 0.001 0.000 1.053 158 V CA 1.772 64.070 62.300 -0.004 0.000 1.027 158 V CB -1.314 30.509 31.823 0.000 0.000 0.646 158 V HN 0.552 nan 8.190 nan 0.000 0.447 159 A N -0.190 122.630 122.820 -0.000 0.000 1.940 159 A HA -0.281 4.039 4.320 0.000 0.000 0.219 159 A C 2.172 179.756 177.584 -0.001 0.000 1.176 159 A CA 2.111 54.149 52.037 0.001 0.000 0.631 159 A CB -0.563 18.436 19.000 -0.000 0.000 0.814 159 A HN 0.547 nan 8.150 nan 0.000 0.446 160 E N 0.123 120.321 120.200 -0.004 0.000 2.204 160 E HA -0.126 4.224 4.350 0.000 0.000 0.195 160 E C 2.013 178.611 176.600 -0.003 0.000 0.990 160 E CA 1.118 57.515 56.400 -0.004 0.000 0.821 160 E CB -0.185 29.511 29.700 -0.006 0.000 0.750 160 E HN 0.614 nan 8.360 nan 0.000 0.477 161 R N -0.563 119.935 120.500 -0.002 0.000 2.299 161 R HA 0.069 4.410 4.340 0.000 0.000 0.197 161 R C 0.510 176.810 176.300 0.000 0.000 0.971 161 R CA -0.006 56.093 56.100 -0.002 0.000 1.030 161 R CB -0.021 30.278 30.300 -0.002 0.000 0.932 161 R HN 0.217 nan 8.270 nan 0.000 0.477 162 M N 0.000 119.601 119.600 0.001 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.301 55.300 0.002 0.000 0.988 162 M CB 0.000 32.601 32.600 0.002 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411