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 2e2d_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGP 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.892 175.900 -0.014 0.000 1.272 104 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 104 Y CB 0.000 38.472 38.460 0.021 0.000 1.050 105 N N 0.233 119.080 118.700 0.245 0.000 2.406 105 N HA 0.644 5.384 4.740 -0.000 0.000 0.283 105 N C -1.873 173.620 175.510 -0.029 0.000 1.074 105 N CA -0.695 52.397 53.050 0.070 0.000 0.916 105 N CB 2.636 41.103 38.487 -0.034 0.000 1.639 105 N HN 0.980 nan 8.380 nan 0.000 0.485 106 V N 0.094 119.981 119.914 -0.045 0.000 2.815 106 V HA 0.699 4.818 4.120 -0.000 0.000 0.314 106 V C -0.335 175.640 176.094 -0.198 0.000 1.064 106 V CA -0.753 61.458 62.300 -0.150 0.000 0.952 106 V CB 0.973 32.774 31.823 -0.037 0.000 1.020 106 V HN 0.461 nan 8.190 nan 0.000 0.439 107 F N 1.427 121.357 119.950 -0.033 0.000 2.403 107 F HA 0.477 5.004 4.527 -0.000 0.000 0.320 107 F C -1.646 174.119 175.800 -0.059 0.000 1.176 107 F CA -1.734 56.233 58.000 -0.054 0.000 1.206 107 F CB 0.205 39.158 39.000 -0.078 0.000 1.235 107 F HN 0.360 nan 8.300 nan 0.000 0.565 108 P HA -0.130 nan 4.420 nan 0.000 0.248 108 P C 0.510 177.817 177.300 0.012 0.000 1.127 108 P CA 0.672 63.801 63.100 0.049 0.000 0.801 108 P CB 0.136 31.851 31.700 0.025 0.000 0.732 109 R N 2.837 123.332 120.500 -0.009 0.000 2.154 109 R HA -0.203 4.137 4.340 -0.000 0.000 0.248 109 R C 1.508 177.769 176.300 -0.065 0.000 1.155 109 R CA 2.283 58.353 56.100 -0.049 0.000 0.979 109 R CB -0.582 29.691 30.300 -0.046 0.000 0.869 109 R HN 0.360 nan 8.270 nan 0.000 0.452 110 T N 0.495 115.022 114.554 -0.046 0.000 2.759 110 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 110 T C 0.967 175.629 174.700 -0.063 0.000 1.042 110 T CA 0.960 63.032 62.100 -0.048 0.000 1.140 110 T CB -0.018 68.829 68.868 -0.035 0.000 0.864 110 T HN 0.184 nan 8.240 nan 0.000 0.455 111 L N 2.623 123.799 121.223 -0.078 0.000 2.657 111 L HA 0.273 4.613 4.340 -0.000 0.000 0.239 111 L C 0.348 177.119 176.870 -0.165 0.000 1.215 111 L CA -0.537 54.233 54.840 -0.118 0.000 1.161 111 L CB -0.206 41.776 42.059 -0.129 0.000 1.436 111 L HN 0.270 nan 8.230 nan 0.000 0.414 112 K N -0.566 119.752 120.400 -0.135 0.000 2.211 112 K HA 0.337 4.657 4.320 -0.000 0.000 0.237 112 K C -1.077 175.513 176.600 -0.016 0.000 1.002 112 K CA -0.919 55.298 56.287 -0.117 0.000 0.885 112 K CB 0.811 33.201 32.500 -0.184 0.000 1.136 112 K HN -0.006 nan 8.250 nan 0.000 0.448 113 W N 1.995 123.453 121.300 0.262 0.000 2.489 113 W HA -0.020 4.640 4.660 -0.001 0.000 0.327 113 W C 1.287 177.907 176.519 0.167 0.000 1.436 113 W CA -0.056 57.401 57.345 0.185 0.000 1.315 113 W CB 0.561 30.095 29.460 0.125 0.000 1.373 113 W HN 0.839 nan 8.180 nan 0.000 0.557 114 S N 2.130 118.023 115.700 0.322 0.000 2.481 114 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 114 S C 0.542 175.239 174.600 0.163 0.000 0.996 114 S CA 0.396 58.712 58.200 0.194 0.000 0.942 114 S CB -0.215 63.058 63.200 0.122 0.000 0.768 114 S HN 0.518 nan 8.310 nan 0.000 0.520 115 K N -0.307 120.195 120.400 0.170 0.000 2.259 115 K HA 0.465 4.785 4.320 -0.000 0.000 0.249 115 K C 0.216 176.800 176.600 -0.026 0.000 0.942 115 K CA -1.002 55.317 56.287 0.052 0.000 0.816 115 K CB 1.112 33.617 32.500 0.009 0.000 1.155 115 K HN -0.133 nan 8.250 nan 0.000 0.428 116 M N 0.975 120.526 119.600 -0.080 0.000 2.476 116 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 116 M C 0.445 176.562 176.300 -0.304 0.000 1.111 116 M CA 0.547 55.740 55.300 -0.177 0.000 1.127 116 M CB -1.084 31.448 32.600 -0.114 0.000 1.376 116 M HN 0.764 nan 8.290 nan 0.000 0.465 117 N N 2.009 120.555 118.700 -0.256 0.000 2.414 117 N HA 0.245 4.985 4.740 -0.000 0.000 0.256 117 N C -1.486 173.793 175.510 -0.385 0.000 1.029 117 N CA -0.000 52.864 53.050 -0.309 0.000 0.948 117 N CB 1.070 39.435 38.487 -0.203 0.000 1.102 117 N HN -0.018 nan 8.380 nan 0.000 0.496 118 L N 2.138 123.035 121.223 -0.543 0.000 2.333 118 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 118 L C 0.717 177.371 176.870 -0.359 0.000 1.010 118 L CA -0.545 53.963 54.840 -0.554 0.000 0.818 118 L CB 1.376 42.977 42.059 -0.763 0.000 1.306 118 L HN 0.739 nan 8.230 nan 0.000 0.430 119 T N -0.996 113.386 114.554 -0.287 0.000 2.912 119 T HA 0.782 5.132 4.350 -0.000 0.000 0.288 119 T C -0.693 173.942 174.700 -0.108 0.000 1.030 119 T CA -0.607 61.378 62.100 -0.191 0.000 1.020 119 T CB 1.940 70.699 68.868 -0.180 0.000 1.056 119 T HN 0.490 nan 8.240 nan 0.000 0.480 120 Y N -0.668 119.472 120.300 -0.266 0.000 2.609 120 Y HA 0.851 5.401 4.550 -0.000 0.000 0.342 120 Y C -0.661 175.161 175.900 -0.130 0.000 1.058 120 Y CA -1.571 56.401 58.100 -0.214 0.000 1.055 120 Y CB 1.861 40.131 38.460 -0.316 0.000 1.292 120 Y HN 0.958 nan 8.280 nan 0.000 0.476 121 R N 2.573 123.095 120.500 0.036 0.000 2.564 121 R HA 0.579 4.919 4.340 -0.000 0.000 0.284 121 R C -2.061 174.277 176.300 0.063 0.000 1.031 121 R CA -0.730 55.352 56.100 -0.029 0.000 0.904 121 R CB 1.605 31.894 30.300 -0.018 0.000 1.199 121 R HN 0.934 nan 8.270 nan 0.000 0.443 122 I N 5.642 126.239 120.570 0.046 0.000 2.308 122 I HA 0.082 4.252 4.170 -0.000 0.000 0.293 122 I C 1.239 177.340 176.117 -0.026 0.000 1.078 122 I CA -0.397 60.894 61.300 -0.015 0.000 1.292 122 I CB 1.545 39.488 38.000 -0.095 0.000 1.423 122 I HN 0.535 nan 8.210 nan 0.000 0.493 123 V N 5.559 125.486 119.914 0.022 0.000 2.358 123 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 123 V C 0.786 176.942 176.094 0.102 0.000 1.047 123 V CA 1.467 63.812 62.300 0.074 0.000 1.035 123 V CB -0.894 30.985 31.823 0.094 0.000 0.658 123 V HN 0.986 nan 8.190 nan 0.000 0.452 124 N N -1.846 116.907 118.700 0.089 0.000 2.853 124 N HA 0.305 5.045 4.740 -0.000 0.000 0.258 124 N C -1.738 173.818 175.510 0.078 0.000 1.444 124 N CA -0.747 52.405 53.050 0.169 0.000 0.837 124 N CB 1.664 40.281 38.487 0.217 0.000 1.489 124 N HN 0.068 nan 8.380 nan 0.000 0.529 125 Y N -0.948 119.384 120.300 0.053 0.000 2.462 125 Y HA 0.432 4.982 4.550 -0.000 0.000 0.346 125 Y C 0.676 176.305 175.900 -0.451 0.000 0.976 125 Y CA -0.734 57.248 58.100 -0.197 0.000 1.044 125 Y CB 2.165 40.399 38.460 -0.376 0.000 1.230 125 Y HN 0.618 nan 8.280 nan 0.000 0.455 126 T N 4.432 118.412 114.554 -0.956 0.000 2.919 126 T HA 0.136 4.486 4.350 -0.000 0.000 0.302 126 T C -1.550 173.016 174.700 -0.224 0.000 1.031 126 T CA -1.514 60.158 62.100 -0.712 0.000 1.127 126 T CB 0.695 68.999 68.868 -0.940 0.000 0.952 126 T HN 0.514 nan 8.240 nan 0.000 0.540 127 P HA 0.096 nan 4.420 nan 0.000 0.245 127 P C 0.389 177.682 177.300 -0.011 0.000 1.212 127 P CA 0.306 63.398 63.100 -0.013 0.000 0.774 127 P CB 0.267 31.971 31.700 0.008 0.000 0.999 128 D N -0.327 120.061 120.400 -0.020 0.000 2.219 128 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 128 D C 1.115 177.423 176.300 0.015 0.000 0.970 128 D CA 1.213 55.222 54.000 0.015 0.000 0.851 128 D CB -0.010 40.834 40.800 0.074 0.000 0.943 128 D HN 0.301 nan 8.370 nan 0.000 0.488 129 M N -1.180 118.420 119.600 0.001 0.000 2.667 129 M HA 0.232 4.712 4.480 -0.000 0.000 0.286 129 M C 0.020 176.339 176.300 0.032 0.000 1.270 129 M CA -0.802 54.505 55.300 0.011 0.000 0.826 129 M CB 2.480 35.081 32.600 0.003 0.000 1.743 129 M HN -0.270 nan 8.290 nan 0.000 0.460 130 T N -3.493 111.084 114.554 0.039 0.000 2.828 130 T HA 0.268 4.618 4.350 -0.000 0.000 0.290 130 T C 0.850 175.630 174.700 0.133 0.000 1.019 130 T CA -0.241 61.898 62.100 0.064 0.000 1.031 130 T CB 0.474 69.356 68.868 0.022 0.000 1.001 130 T HN 0.669 nan 8.240 nan 0.000 0.531 131 H N -0.006 118.993 119.070 -0.117 0.000 2.352 131 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 131 H C 2.604 177.960 175.328 0.047 0.000 1.097 131 H CA 1.447 57.395 56.048 -0.167 0.000 1.311 131 H CB -0.093 29.401 29.762 -0.448 0.000 1.377 131 H HN 0.711 nan 8.280 nan 0.000 0.504 132 S N 0.499 116.287 115.700 0.147 0.000 2.370 132 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 132 S C 1.932 176.585 174.600 0.089 0.000 1.033 132 S CA 1.560 59.827 58.200 0.111 0.000 1.011 132 S CB -0.086 63.152 63.200 0.064 0.000 0.852 132 S HN 0.460 nan 8.310 nan 0.000 0.457 133 E N -0.098 120.138 120.200 0.061 0.000 2.072 133 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 133 E C 2.172 178.758 176.600 -0.023 0.000 0.985 133 E CA 1.329 57.740 56.400 0.019 0.000 0.801 133 E CB -0.171 29.535 29.700 0.010 0.000 0.750 133 E HN 0.389 nan 8.360 nan 0.000 0.452 134 V N 1.350 121.262 119.914 -0.004 0.000 2.295 134 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 134 V C 2.020 178.014 176.094 -0.167 0.000 1.049 134 V CA 1.955 64.158 62.300 -0.161 0.000 1.024 134 V CB -0.464 31.374 31.823 0.026 0.000 0.648 134 V HN 0.206 nan 8.190 nan 0.000 0.447 135 E N -0.053 120.228 120.200 0.134 0.000 2.097 135 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 135 E C 2.269 178.978 176.600 0.181 0.000 1.000 135 E CA 1.736 58.282 56.400 0.243 0.000 0.804 135 E CB -0.187 29.675 29.700 0.272 0.000 0.740 135 E HN 0.539 nan 8.360 nan 0.000 0.454 136 K N 0.335 120.788 120.400 0.089 0.000 2.057 136 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 136 K C 2.085 178.705 176.600 0.034 0.000 1.050 136 K CA 1.100 57.426 56.287 0.065 0.000 0.935 136 K CB -0.087 32.428 32.500 0.024 0.000 0.715 136 K HN 0.111 nan 8.250 nan 0.000 0.439 137 A N 0.709 123.495 122.820 -0.058 0.000 1.883 137 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 137 A C 2.004 179.641 177.584 0.087 0.000 1.186 137 A CA 1.425 53.424 52.037 -0.062 0.000 0.624 137 A CB -0.911 17.937 19.000 -0.254 0.000 0.822 137 A HN 0.411 nan 8.150 nan 0.000 0.444 138 F N -0.298 119.722 119.950 0.117 0.000 2.146 138 F HA -0.115 4.412 4.527 0.000 0.000 0.298 138 F C 2.407 178.340 175.800 0.222 0.000 1.096 138 F CA 1.352 59.436 58.000 0.141 0.000 1.275 138 F CB -0.064 39.051 39.000 0.192 0.000 1.008 138 F HN 0.179 nan 8.300 nan 0.000 0.480 139 K N 1.265 121.927 120.400 0.437 0.000 2.032 139 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 139 K C 2.158 178.934 176.600 0.292 0.000 1.048 139 K CA 1.556 58.073 56.287 0.383 0.000 0.927 139 K CB -0.163 32.514 32.500 0.296 0.000 0.712 139 K HN 0.085 nan 8.250 nan 0.000 0.441 140 K N -0.095 120.433 120.400 0.213 0.000 2.057 140 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 140 K C 1.972 178.790 176.600 0.362 0.000 1.049 140 K CA 1.212 57.588 56.287 0.149 0.000 0.931 140 K CB -0.151 32.246 32.500 -0.171 0.000 0.714 140 K HN 0.254 nan 8.250 nan 0.000 0.440 141 A N 0.440 123.527 122.820 0.445 0.000 1.902 141 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 141 A C 1.868 179.562 177.584 0.183 0.000 1.181 141 A CA 1.225 53.415 52.037 0.255 0.000 0.623 141 A CB -0.709 18.289 19.000 -0.003 0.000 0.818 141 A HN 0.314 nan 8.150 nan 0.000 0.443 142 F N 0.089 120.156 119.950 0.195 0.000 2.186 142 F HA -0.074 4.453 4.527 0.000 0.000 0.299 142 F C 2.210 178.026 175.800 0.028 0.000 1.090 142 F CA 1.677 59.574 58.000 -0.173 0.000 1.307 142 F CB -0.218 38.359 39.000 -0.706 0.000 1.019 142 F HN 0.197 nan 8.300 nan 0.000 0.489 143 K N 0.302 120.874 120.400 0.287 0.000 2.147 143 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 143 K C 2.077 178.787 176.600 0.183 0.000 1.049 143 K CA 0.880 57.315 56.287 0.247 0.000 0.936 143 K CB -0.240 32.378 32.500 0.196 0.000 0.722 143 K HN 0.089 nan 8.250 nan 0.000 0.446 144 V N 0.257 120.231 119.914 0.100 0.000 2.324 144 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 144 V C 1.541 177.537 176.094 -0.163 0.000 1.060 144 V CA 2.075 64.319 62.300 -0.094 0.000 1.042 144 V CB -0.402 31.236 31.823 -0.308 0.000 0.650 144 V HN 0.481 nan 8.190 nan 0.000 0.450 145 W N -0.304 121.123 121.300 0.211 0.000 2.525 145 W HA -0.036 4.624 4.660 -0.000 0.000 0.288 145 W C 2.825 179.497 176.519 0.255 0.000 1.200 145 W CA 0.840 58.319 57.345 0.223 0.000 1.349 145 W CB -0.621 28.985 29.460 0.243 0.000 1.102 145 W HN 0.252 nan 8.180 nan 0.000 0.558 146 S N -0.216 115.814 115.700 0.550 0.000 2.423 146 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 146 S C 1.252 175.993 174.600 0.235 0.000 1.014 146 S CA 1.512 59.954 58.200 0.402 0.000 0.965 146 S CB -0.535 62.937 63.200 0.453 0.000 0.785 146 S HN 0.080 nan 8.310 nan 0.000 0.495 147 D N 1.513 122.035 120.400 0.204 0.000 2.264 147 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 147 D C 1.624 177.995 176.300 0.118 0.000 0.966 147 D CA 1.277 55.357 54.000 0.134 0.000 0.864 147 D CB 0.058 40.919 40.800 0.103 0.000 0.933 147 D HN 0.601 nan 8.370 nan 0.000 0.499 148 V N -2.733 117.272 119.914 0.151 0.000 3.276 148 V HA 0.375 4.495 4.120 -0.000 0.000 0.319 148 V C 0.282 176.471 176.094 0.158 0.000 1.427 148 V CA 0.195 62.577 62.300 0.136 0.000 1.102 148 V CB 0.077 31.976 31.823 0.126 0.000 1.020 148 V HN 0.051 nan 8.190 nan 0.000 0.456 149 T N -3.803 110.848 114.554 0.162 0.000 2.754 149 T HA 0.609 4.958 4.350 -0.000 0.000 0.296 149 T C -2.832 171.919 174.700 0.085 0.000 1.205 149 T CA -0.933 61.253 62.100 0.143 0.000 1.009 149 T CB 1.400 70.374 68.868 0.177 0.000 1.368 149 T HN -0.029 nan 8.240 nan 0.000 0.509 150 P HA 0.256 nan 4.420 nan 0.000 0.245 150 P C 0.051 177.303 177.300 -0.082 0.000 1.212 150 P CA -0.179 62.923 63.100 0.004 0.000 0.774 150 P CB -0.017 31.696 31.700 0.021 0.000 0.999 151 L N 1.892 123.029 121.223 -0.144 0.000 2.461 151 L HA 0.131 4.470 4.340 -0.000 0.000 0.272 151 L C 0.975 177.623 176.870 -0.369 0.000 1.197 151 L CA 0.660 55.283 54.840 -0.362 0.000 0.836 151 L CB -0.563 41.213 42.059 -0.471 0.000 1.105 151 L HN 0.234 nan 8.230 nan 0.000 0.477 152 N N 1.092 119.433 118.700 -0.598 0.000 2.242 152 N HA 0.467 5.207 4.740 -0.000 0.000 0.292 152 N C -1.617 173.432 175.510 -0.769 0.000 1.125 152 N CA -0.483 52.295 53.050 -0.454 0.000 0.783 152 N CB 2.028 40.397 38.487 -0.197 0.000 1.558 152 N HN 0.172 nan 8.380 nan 0.000 0.472 153 F N -0.073 119.790 119.950 -0.144 0.000 2.507 153 F HA 0.445 4.973 4.527 0.001 0.000 0.325 153 F C 0.079 175.800 175.800 -0.132 0.000 1.116 153 F CA -0.436 57.422 58.000 -0.237 0.000 0.930 153 F CB 2.491 41.210 39.000 -0.467 0.000 1.146 153 F HN 0.288 nan 8.300 nan 0.000 0.447 154 T N 2.663 117.196 114.554 -0.036 0.000 2.824 154 T HA 0.403 4.753 4.350 -0.000 0.000 0.282 154 T C -0.504 173.957 174.700 -0.400 0.000 0.993 154 T CA -0.809 61.209 62.100 -0.136 0.000 0.967 154 T CB 1.688 70.469 68.868 -0.145 0.000 0.960 154 T HN 0.520 nan 8.240 nan 0.000 0.441 155 R N 2.514 122.654 120.500 -0.600 0.000 2.308 155 R HA 0.467 4.807 4.340 -0.000 0.000 0.305 155 R C -1.190 174.762 176.300 -0.580 0.000 1.053 155 R CA -0.648 54.847 56.100 -1.009 0.000 0.957 155 R CB 0.290 30.032 30.300 -0.930 0.000 1.022 155 R HN 0.280 nan 8.270 nan 0.000 0.461 156 L N 4.343 125.272 121.223 -0.491 0.000 2.317 156 L HA 0.267 4.607 4.340 -0.000 0.000 0.281 156 L C 1.112 177.831 176.870 -0.252 0.000 1.024 156 L CA -0.284 54.380 54.840 -0.294 0.000 0.810 156 L CB 1.494 43.453 42.059 -0.168 0.000 1.240 156 L HN 0.738 nan 8.230 nan 0.000 0.427 157 H N 0.735 119.778 119.070 -0.045 0.000 2.470 157 H HA 0.057 4.613 4.556 -0.000 0.000 0.289 157 H C -0.389 174.951 175.328 0.022 0.000 1.033 157 H CA 1.023 57.076 56.048 0.008 0.000 1.331 157 H CB 0.655 30.429 29.762 0.020 0.000 1.414 157 H HN 0.738 nan 8.280 nan 0.000 0.545 158 D N -2.156 118.312 120.400 0.113 0.000 2.677 158 D HA 0.460 5.100 4.640 -0.000 0.000 0.298 158 D C 0.421 176.741 176.300 0.034 0.000 1.250 158 D CA -0.299 53.745 54.000 0.074 0.000 0.888 158 D CB 1.591 42.436 40.800 0.076 0.000 1.397 158 D HN 0.204 nan 8.370 nan 0.000 0.461 159 G N -0.736 108.081 108.800 0.028 0.000 2.693 159 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.226 159 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.226 159 G C -0.745 174.156 174.900 0.003 0.000 1.354 159 G CA -0.362 44.745 45.100 0.012 0.000 0.873 159 G HN 0.990 nan 8.290 nan 0.000 0.562 160 I N 1.360 121.926 120.570 -0.006 0.000 2.428 160 I HA 0.651 4.821 4.170 -0.000 0.000 0.289 160 I C 0.711 176.813 176.117 -0.024 0.000 1.019 160 I CA 0.556 61.850 61.300 -0.009 0.000 1.351 160 I CB 0.900 38.896 38.000 -0.008 0.000 1.412 160 I HN 1.490 nan 8.210 nan 0.000 0.513 161 A N 5.398 128.206 122.820 -0.020 0.000 2.469 161 A HA 0.429 4.749 4.320 -0.000 0.000 0.299 161 A C 0.193 177.764 177.584 -0.022 0.000 1.098 161 A CA -0.621 51.390 52.037 -0.043 0.000 0.737 161 A CB 0.944 19.915 19.000 -0.048 0.000 1.312 161 A HN 0.738 nan 8.150 nan 0.000 0.414 162 D N 0.251 120.606 120.400 -0.074 0.000 2.097 162 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 162 D C 0.285 176.615 176.300 0.049 0.000 0.984 162 D CA 1.706 55.666 54.000 -0.067 0.000 0.826 162 D CB 0.064 40.614 40.800 -0.417 0.000 0.973 162 D HN 0.508 nan 8.370 nan 0.000 0.460 163 I N 2.218 122.799 120.570 0.018 0.000 2.307 163 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 163 I C -0.143 176.056 176.117 0.136 0.000 1.054 163 I CA -0.304 61.064 61.300 0.113 0.000 1.218 163 I CB 0.837 38.880 38.000 0.071 0.000 1.398 163 I HN -0.269 nan 8.210 nan 0.000 0.475 164 M N 7.413 127.111 119.600 0.164 0.000 2.084 164 M HA 0.453 4.933 4.480 -0.000 0.000 0.351 164 M C -0.345 176.076 176.300 0.202 0.000 1.240 164 M CA -0.213 55.183 55.300 0.160 0.000 1.083 164 M CB 0.839 33.532 32.600 0.156 0.000 1.593 164 M HN 0.364 nan 8.290 nan 0.000 0.463 165 I N 2.862 123.513 120.570 0.135 0.000 2.412 165 I HA 0.527 4.697 4.170 -0.000 0.000 0.296 165 I C 0.172 176.325 176.117 0.059 0.000 0.987 165 I CA -0.308 61.044 61.300 0.086 0.000 1.180 165 I CB 1.764 39.671 38.000 -0.155 0.000 1.340 165 I HN 0.757 nan 8.210 nan 0.000 0.455 166 S N 4.396 120.138 115.700 0.071 0.000 2.570 166 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 166 S C -1.147 173.420 174.600 -0.056 0.000 1.149 166 S CA -0.874 57.354 58.200 0.047 0.000 0.837 166 S CB 1.415 64.664 63.200 0.082 0.000 1.124 166 S HN 0.285 nan 8.310 nan 0.000 0.465 167 F N 0.882 120.898 119.950 0.110 0.000 2.427 167 F HA 0.755 5.282 4.527 -0.000 0.000 0.346 167 F C 0.997 176.856 175.800 0.098 0.000 1.120 167 F CA 0.032 58.100 58.000 0.115 0.000 1.033 167 F CB 2.102 41.148 39.000 0.077 0.000 1.126 167 F HN 1.022 nan 8.300 nan 0.000 0.462 168 G N 3.184 112.135 108.800 0.252 0.000 2.533 168 G HA2 0.766 4.726 3.960 -0.000 0.000 0.304 168 G HA3 0.766 4.726 3.960 -0.000 0.000 0.304 168 G C -1.514 173.591 174.900 0.341 0.000 1.263 168 G CA -0.727 44.514 45.100 0.235 0.000 0.964 168 G HN 0.546 nan 8.290 nan 0.000 0.479 169 I N 1.570 122.342 120.570 0.336 0.000 2.439 169 I HA 0.310 4.480 4.170 -0.000 0.000 0.283 169 I C 0.257 176.570 176.117 0.326 0.000 1.023 169 I CA -0.543 60.935 61.300 0.297 0.000 1.100 169 I CB 1.824 39.939 38.000 0.192 0.000 1.238 169 I HN 0.743 nan 8.210 nan 0.000 0.445 170 K N 3.128 123.763 120.400 0.391 0.000 1.791 170 K HA -0.209 4.111 4.320 -0.000 0.000 0.140 170 K C -0.206 176.569 176.600 0.291 0.000 1.312 170 K CA 1.290 57.757 56.287 0.300 0.000 0.382 170 K CB -0.530 32.074 32.500 0.172 0.000 0.635 170 K HN 0.563 nan 8.250 nan 0.000 0.838 171 E N 2.877 123.162 120.200 0.142 0.000 2.238 171 E HA -0.037 4.313 4.350 -0.000 0.000 0.264 171 E C 0.277 176.938 176.600 0.102 0.000 1.136 171 E CA 0.424 56.845 56.400 0.035 0.000 0.929 171 E CB -0.013 29.686 29.700 -0.002 0.000 1.010 171 E HN 0.589 nan 8.360 nan 0.000 0.440 172 H N 1.790 120.883 119.070 0.040 0.000 2.581 172 H HA 0.317 4.873 4.556 -0.000 0.000 0.275 172 H C 0.968 176.324 175.328 0.047 0.000 1.126 172 H CA 0.227 56.306 56.048 0.053 0.000 1.097 172 H CB 0.796 30.595 29.762 0.060 0.000 1.626 172 H HN 0.672 nan 8.280 nan 0.000 0.565 173 G N 1.469 110.218 108.800 -0.085 0.000 2.284 173 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.201 173 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.201 173 G C -0.169 174.742 174.900 0.018 0.000 0.998 173 G CA 0.134 45.239 45.100 0.009 0.000 0.651 173 G HN 0.667 nan 8.290 nan 0.000 0.489 174 D N -0.946 119.374 120.400 -0.133 0.000 2.650 174 D HA 0.619 5.259 4.640 -0.000 0.000 0.255 174 D C 0.703 176.887 176.300 -0.192 0.000 1.135 174 D CA -1.380 52.576 54.000 -0.073 0.000 1.099 174 D CB -0.003 40.785 40.800 -0.020 0.000 1.273 174 D HN 0.013 nan 8.370 nan 0.000 0.628 175 F N -1.178 118.451 119.950 -0.535 0.000 2.797 175 F HA 0.234 4.761 4.527 0.000 0.000 0.302 175 F C -0.264 174.963 175.800 -0.955 0.000 1.130 175 F CA -0.234 57.307 58.000 -0.765 0.000 1.387 175 F CB 0.086 38.496 39.000 -0.983 0.000 1.107 175 F HN 0.176 nan 8.300 nan 0.000 0.577 176 Y N 1.650 121.842 120.300 -0.180 0.000 2.658 176 Y HA 0.313 4.863 4.550 -0.000 0.000 0.362 176 Y C -2.302 173.480 175.900 -0.196 0.000 1.017 176 Y CA -3.075 54.893 58.100 -0.220 0.000 1.134 176 Y CB -0.321 37.922 38.460 -0.362 0.000 1.144 176 Y HN -0.087 nan 8.280 nan 0.000 0.655 177 P HA -0.025 nan 4.420 nan 0.000 0.269 177 P C -0.225 177.122 177.300 0.079 0.000 1.209 177 P CA 0.167 63.230 63.100 -0.062 0.000 0.776 177 P CB 0.988 32.649 31.700 -0.065 0.000 0.876 178 F N 1.718 121.854 119.950 0.310 0.000 2.390 178 F HA 0.109 4.636 4.527 -0.000 0.000 0.307 178 F C 1.665 177.531 175.800 0.111 0.000 1.227 178 F CA 0.245 58.360 58.000 0.192 0.000 1.179 178 F CB -0.013 39.075 39.000 0.147 0.000 1.280 178 F HN 0.338 nan 8.300 nan 0.000 0.548 179 D N -1.147 119.435 120.400 0.304 0.000 2.623 179 D HA 0.369 5.009 4.640 -0.000 0.000 0.252 179 D C 0.646 177.001 176.300 0.093 0.000 1.294 179 D CA 0.289 54.380 54.000 0.153 0.000 0.824 179 D CB 0.015 40.884 40.800 0.115 0.000 1.070 179 D HN 0.767 nan 8.370 nan 0.000 0.487 180 G N 1.015 109.872 108.800 0.095 0.000 2.681 180 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 180 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 180 G C -2.707 172.188 174.900 -0.009 0.000 1.353 180 G CA -0.797 44.329 45.100 0.043 0.000 0.872 180 G HN 0.248 nan 8.290 nan 0.000 0.557 181 P HA 0.415 nan 4.420 nan 0.000 0.268 181 P C 0.628 177.889 177.300 -0.065 0.000 1.205 181 P CA 1.512 64.576 63.100 -0.060 0.000 0.771 181 P CB 1.227 32.902 31.700 -0.040 0.000 0.858 182 S N 1.724 117.357 115.700 -0.111 0.000 3.633 182 S HA -0.046 4.424 4.470 -0.000 0.000 0.637 182 S C 0.983 175.506 174.600 -0.128 0.000 2.289 182 S CA 1.684 59.815 58.200 -0.116 0.000 2.476 182 S CB -1.669 61.513 63.200 -0.030 0.000 0.330 182 S HN 1.205 nan 8.310 nan 0.000 1.787 183 G N 0.476 109.218 108.800 -0.096 0.000 2.591 183 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.298 183 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.298 183 G C -0.293 174.546 174.900 -0.103 0.000 1.195 183 G CA 0.359 45.419 45.100 -0.067 0.000 0.989 183 G HN 1.631 nan 8.290 nan 0.000 0.551 184 L N 1.603 122.807 121.223 -0.031 0.000 2.455 184 L HA 0.410 4.750 4.340 -0.000 0.000 0.272 184 L C 1.722 178.514 176.870 -0.130 0.000 1.174 184 L CA 0.684 55.528 54.840 0.007 0.000 0.869 184 L CB 0.793 42.976 42.059 0.206 0.000 1.130 184 L HN 0.502 nan 8.230 nan 0.000 0.474 185 L N 2.389 123.502 121.223 -0.185 0.000 2.500 185 L HA 0.573 4.913 4.340 -0.000 0.000 0.219 185 L C 0.695 177.473 176.870 -0.154 0.000 1.057 185 L CA 0.335 55.016 54.840 -0.264 0.000 0.854 185 L CB -0.026 41.822 42.059 -0.353 0.000 1.078 185 L HN 0.757 nan 8.230 nan 0.000 0.480 186 A N -0.683 122.068 122.820 -0.115 0.000 2.544 186 A HA 0.629 4.949 4.320 -0.000 0.000 0.291 186 A C -1.514 176.017 177.584 -0.088 0.000 1.055 186 A CA -0.576 51.325 52.037 -0.226 0.000 0.651 186 A CB 0.976 19.708 19.000 -0.447 0.000 1.296 186 A HN 0.311 nan 8.150 nan 0.000 0.431 187 H N -1.350 117.660 119.070 -0.101 0.000 2.948 187 H HA 0.901 5.457 4.556 -0.000 0.000 0.315 187 H C -0.611 174.492 175.328 -0.374 0.000 1.360 187 H CA -0.666 55.255 56.048 -0.210 0.000 1.125 187 H CB 1.366 30.962 29.762 -0.277 0.000 1.844 187 H HN 1.943 nan 8.280 nan 0.000 0.529 188 A N 0.571 123.222 122.820 -0.283 0.000 2.581 188 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 188 A C -2.224 174.955 177.584 -0.676 0.000 1.119 188 A CA -0.813 51.033 52.037 -0.318 0.000 0.670 188 A CB 1.518 20.523 19.000 0.008 0.000 1.280 188 A HN 0.397 nan 8.150 nan 0.000 0.425 189 F N -0.019 119.866 119.950 -0.108 0.000 2.551 189 F HA 0.644 5.171 4.527 -0.000 0.000 0.316 189 F C -2.306 173.417 175.800 -0.128 0.000 1.089 189 F CA -2.196 55.696 58.000 -0.179 0.000 0.915 189 F CB 2.004 40.930 39.000 -0.125 0.000 1.186 189 F HN 0.244 nan 8.300 nan 0.000 0.456 190 P HA 0.183 nan 4.420 nan 0.000 0.273 190 P C -2.661 174.539 177.300 -0.167 0.000 1.250 190 P CA -1.394 61.584 63.100 -0.202 0.000 0.793 190 P CB -0.199 31.160 31.700 -0.568 0.000 1.011 191 P HA 0.239 nan 4.420 nan 0.000 0.264 191 P C 0.310 177.205 177.300 -0.676 0.000 1.183 191 P CA 1.123 63.713 63.100 -0.850 0.000 0.763 191 P CB -0.075 30.887 31.700 -1.231 0.000 0.807 192 G N 2.687 111.051 108.800 -0.727 0.000 2.343 192 G HA2 0.287 4.247 3.960 -0.000 0.000 0.289 192 G HA3 0.287 4.247 3.960 -0.000 0.000 0.289 192 G C -3.314 171.525 174.900 -0.100 0.000 1.295 192 G CA -0.795 44.105 45.100 -0.334 0.000 0.869 192 G HN 0.353 nan 8.290 nan 0.000 0.522 193 P HA 0.250 nan 4.420 nan 0.000 0.279 193 P C 0.888 178.184 177.300 -0.006 0.000 1.282 193 P CA 0.514 63.623 63.100 0.016 0.000 0.788 193 P CB 0.580 32.272 31.700 -0.013 0.000 1.139 194 N N -0.719 117.959 118.700 -0.036 0.000 1.075 194 N HA -0.401 4.339 4.740 -0.000 0.000 0.133 194 N C 1.166 176.605 175.510 -0.119 0.000 0.564 194 N CA 2.010 54.980 53.050 -0.133 0.000 0.891 194 N CB -2.303 36.040 38.487 -0.240 0.000 1.364 194 N HN 0.451 nan 8.380 nan 0.000 0.547 195 Y N 0.920 121.103 120.300 -0.196 0.000 2.219 195 Y HA -0.128 4.422 4.550 0.000 0.000 0.283 195 Y C 2.134 177.876 175.900 -0.263 0.000 1.191 195 Y CA 0.513 58.356 58.100 -0.429 0.000 1.199 195 Y CB -0.995 36.892 38.460 -0.955 0.000 0.972 195 Y HN 0.621 nan 8.280 nan 0.000 0.527 196 G N -0.313 108.512 108.800 0.041 0.000 2.287 196 G HA2 0.232 4.192 3.960 -0.000 0.000 0.235 196 G HA3 0.232 4.192 3.960 -0.000 0.000 0.235 196 G C 1.144 176.202 174.900 0.264 0.000 1.258 196 G CA 0.323 45.480 45.100 0.095 0.000 0.884 196 G HN 0.715 nan 8.290 nan 0.000 0.518 197 G N 2.145 111.141 108.800 0.328 0.000 2.245 197 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 197 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 197 G C 0.358 175.490 174.900 0.386 0.000 0.985 197 G CA 0.646 46.035 45.100 0.483 0.000 0.625 197 G HN 0.830 nan 8.290 nan 0.000 0.536 198 D N 0.909 121.533 120.400 0.373 0.000 2.357 198 D HA 0.634 5.274 4.640 -0.000 0.000 0.242 198 D C 0.543 177.042 176.300 0.332 0.000 1.153 198 D CA 1.071 55.282 54.000 0.352 0.000 0.918 198 D CB 1.290 42.302 40.800 0.354 0.000 1.181 198 D HN 0.936 nan 8.370 nan 0.000 0.435 199 A N 1.374 124.350 122.820 0.260 0.000 2.393 199 A HA 0.579 4.899 4.320 -0.000 0.000 0.306 199 A C -1.227 176.417 177.584 0.101 0.000 1.050 199 A CA -0.630 51.445 52.037 0.064 0.000 0.724 199 A CB 0.994 20.061 19.000 0.110 0.000 1.248 199 A HN 0.690 nan 8.150 nan 0.000 0.424 200 H N 0.434 119.332 119.070 -0.287 0.000 2.589 200 H HA 0.575 5.131 4.556 -0.000 0.000 0.351 200 H C -1.657 173.323 175.328 -0.579 0.000 1.074 200 H CA -0.465 55.439 56.048 -0.240 0.000 1.203 200 H CB 1.974 31.666 29.762 -0.116 0.000 1.558 200 H HN 0.572 nan 8.280 nan 0.000 0.522 201 F N 0.891 120.711 119.950 -0.217 0.000 2.520 201 F HA 0.109 4.636 4.527 -0.000 0.000 0.322 201 F C 0.217 175.800 175.800 -0.362 0.000 1.103 201 F CA -0.999 56.773 58.000 -0.380 0.000 0.926 201 F CB 1.491 40.000 39.000 -0.818 0.000 1.154 201 F HN 0.500 nan 8.300 nan 0.000 0.453 202 D N 2.327 122.379 120.400 -0.579 0.000 2.344 202 D HA -0.001 4.639 4.640 -0.000 0.000 0.253 202 D C 0.516 176.890 176.300 0.124 0.000 1.255 202 D CA 0.251 53.745 54.000 -0.843 0.000 0.894 202 D CB 0.576 40.639 40.800 -1.228 0.000 1.067 202 D HN 0.447 nan 8.370 nan 0.000 0.492 203 D N 2.405 122.957 120.400 0.253 0.000 2.363 203 D HA -0.075 4.565 4.640 -0.000 0.000 0.226 203 D C 0.403 176.792 176.300 0.148 0.000 1.020 203 D CA 0.198 54.414 54.000 0.361 0.000 0.892 203 D CB 0.304 41.286 40.800 0.303 0.000 0.900 203 D HN 0.406 nan 8.370 nan 0.000 0.531 204 D N 0.275 120.705 120.400 0.049 0.000 2.349 204 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 204 D C 0.356 176.598 176.300 -0.097 0.000 1.029 204 D CA 0.380 54.376 54.000 -0.006 0.000 0.879 204 D CB 0.377 41.179 40.800 0.004 0.000 0.906 204 D HN 0.259 nan 8.370 nan 0.000 0.528 205 E N 0.047 120.131 120.200 -0.193 0.000 2.314 205 E HA 0.213 4.563 4.350 -0.000 0.000 0.262 205 E C 0.034 176.370 176.600 -0.440 0.000 1.093 205 E CA -0.131 56.015 56.400 -0.425 0.000 0.908 205 E CB 0.706 29.865 29.700 -0.903 0.000 1.091 205 E HN -0.180 nan 8.360 nan 0.000 0.425 206 T N 1.807 116.124 114.554 -0.394 0.000 2.727 206 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 206 T C -0.466 174.017 174.700 -0.360 0.000 0.942 206 T CA -0.396 61.540 62.100 -0.273 0.000 0.997 206 T CB -0.103 68.662 68.868 -0.172 0.000 0.917 206 T HN 0.199 nan 8.240 nan 0.000 0.487 207 W N 2.875 124.178 121.300 0.006 0.000 2.365 207 W HA 0.498 5.158 4.660 0.000 0.000 0.316 207 W C 0.974 177.480 176.519 -0.021 0.000 1.164 207 W CA -0.610 56.744 57.345 0.015 0.000 1.204 207 W CB 1.075 30.546 29.460 0.018 0.000 1.213 207 W HN 0.643 nan 8.180 nan 0.000 0.539 208 T N -1.467 113.232 114.554 0.241 0.000 2.838 208 T HA 0.371 4.721 4.350 -0.000 0.000 0.292 208 T C -0.171 174.610 174.700 0.136 0.000 1.113 208 T CA -0.857 61.315 62.100 0.120 0.000 1.008 208 T CB 1.627 70.511 68.868 0.026 0.000 1.259 208 T HN 0.170 nan 8.240 nan 0.000 0.520 209 S N 0.302 116.051 115.700 0.081 0.000 2.561 209 S HA 0.472 4.942 4.470 -0.000 0.000 0.245 209 S C 0.430 175.080 174.600 0.083 0.000 1.001 209 S CA 0.043 58.290 58.200 0.078 0.000 1.002 209 S CB -1.156 62.065 63.200 0.035 0.000 0.805 209 S HN 1.018 nan 8.310 nan 0.000 0.458 210 S N -0.021 115.722 115.700 0.072 0.000 3.132 210 S HA 0.457 4.927 4.470 -0.000 0.000 0.322 210 S C 1.009 175.548 174.600 -0.102 0.000 1.124 210 S CA 0.248 58.462 58.200 0.022 0.000 0.906 210 S CB 0.637 63.815 63.200 -0.038 0.000 1.349 210 S HN 0.315 nan 8.310 nan 0.000 0.686 211 S N -0.147 115.331 115.700 -0.370 0.000 2.501 211 S HA 0.234 4.704 4.470 -0.000 0.000 0.220 211 S C 0.401 174.669 174.600 -0.554 0.000 0.997 211 S CA -0.208 57.390 58.200 -1.003 0.000 0.919 211 S CB -0.658 62.004 63.200 -0.896 0.000 0.778 211 S HN 0.625 nan 8.310 nan 0.000 0.523 212 K N 1.444 121.657 120.400 -0.312 0.000 2.168 212 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 212 K C 1.386 177.809 176.600 -0.295 0.000 1.010 212 K CA 0.103 56.235 56.287 -0.259 0.000 0.929 212 K CB 0.029 32.425 32.500 -0.173 0.000 0.998 212 K HN 0.271 nan 8.250 nan 0.000 0.479 213 G N 0.901 109.483 108.800 -0.364 0.000 2.651 213 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.315 213 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.315 213 G C -0.930 173.445 174.900 -0.875 0.000 1.258 213 G CA 0.255 45.060 45.100 -0.491 0.000 1.002 213 G HN 0.552 nan 8.290 nan 0.000 0.551 214 Y N 1.010 121.060 120.300 -0.417 0.000 2.376 214 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 214 Y C 0.526 176.422 175.900 -0.006 0.000 0.965 214 Y CA -0.799 57.014 58.100 -0.479 0.000 1.078 214 Y CB 1.649 39.534 38.460 -0.960 0.000 1.193 214 Y HN 0.576 nan 8.280 nan 0.000 0.452 215 N N 3.835 122.762 118.700 0.378 0.000 2.405 215 N HA -0.033 4.707 4.740 -0.000 0.000 0.260 215 N C 0.808 176.641 175.510 0.538 0.000 1.152 215 N CA 0.086 53.414 53.050 0.464 0.000 0.948 215 N CB 0.889 39.699 38.487 0.539 0.000 1.111 215 N HN 0.845 nan 8.380 nan 0.000 0.485 216 L N 6.625 128.126 121.223 0.463 0.000 2.042 216 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 216 L C 1.904 178.783 176.870 0.014 0.000 1.076 216 L CA 1.708 56.650 54.840 0.169 0.000 0.749 216 L CB -0.943 41.041 42.059 -0.126 0.000 0.893 216 L HN 0.661 nan 8.230 nan 0.000 0.432 217 F N -0.287 119.625 119.950 -0.063 0.000 2.095 217 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 217 F C 2.002 177.719 175.800 -0.139 0.000 1.104 217 F CA 2.024 59.945 58.000 -0.133 0.000 1.232 217 F CB -0.568 38.352 39.000 -0.134 0.000 0.987 217 F HN 0.067 nan 8.300 nan 0.000 0.475 218 L N -0.341 120.629 121.223 -0.422 0.000 2.046 218 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 218 L C 2.441 179.183 176.870 -0.213 0.000 1.077 218 L CA 1.174 55.688 54.840 -0.542 0.000 0.747 218 L CB -0.893 41.081 42.059 -0.142 0.000 0.896 218 L HN 0.086 nan 8.230 nan 0.000 0.432 219 V N -0.047 119.930 119.914 0.105 0.000 2.358 219 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 219 V C 2.739 178.854 176.094 0.034 0.000 1.047 219 V CA 1.730 64.147 62.300 0.195 0.000 1.035 219 V CB -0.809 31.274 31.823 0.434 0.000 0.658 219 V HN 0.471 nan 8.190 nan 0.000 0.452 220 A N 0.071 122.837 122.820 -0.089 0.000 1.902 220 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 220 A C 2.427 179.553 177.584 -0.764 0.000 1.181 220 A CA 2.094 53.856 52.037 -0.459 0.000 0.623 220 A CB -0.775 17.923 19.000 -0.502 0.000 0.818 220 A HN 0.572 nan 8.150 nan 0.000 0.443 221 A N -0.912 121.585 122.820 -0.537 0.000 1.933 221 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 221 A C 1.991 179.631 177.584 0.093 0.000 1.175 221 A CA 2.078 53.938 52.037 -0.295 0.000 0.628 221 A CB -0.893 17.706 19.000 -0.669 0.000 0.814 221 A HN 0.842 nan 8.150 nan 0.000 0.444 222 H N -0.580 118.436 119.070 -0.089 0.000 2.299 222 H HA -0.099 4.457 4.556 0.000 0.000 0.302 222 H C 2.015 177.284 175.328 -0.098 0.000 1.078 222 H CA 1.704 57.754 56.048 0.004 0.000 1.323 222 H CB 0.064 29.833 29.762 0.013 0.000 1.381 222 H HN 0.350 nan 8.280 nan 0.000 0.498 223 E N 0.508 120.790 120.200 0.137 0.000 2.085 223 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 223 E C 2.289 178.950 176.600 0.102 0.000 0.994 223 E CA 1.106 57.566 56.400 0.099 0.000 0.801 223 E CB -0.530 29.102 29.700 -0.115 0.000 0.743 223 E HN 0.630 nan 8.360 nan 0.000 0.453 224 F N 0.606 120.529 119.950 -0.044 0.000 2.269 224 F HA -0.106 4.421 4.527 0.000 0.000 0.301 224 F C 2.446 178.055 175.800 -0.318 0.000 1.082 224 F CA 0.261 58.173 58.000 -0.147 0.000 1.360 224 F CB -0.335 38.488 39.000 -0.296 0.000 1.041 224 F HN 0.142 nan 8.300 nan 0.000 0.512 225 G N 0.084 108.742 108.800 -0.236 0.000 2.476 225 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 225 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 225 G C 1.310 176.020 174.900 -0.317 0.000 1.164 225 G CA 0.965 45.672 45.100 -0.655 0.000 0.768 225 G HN 0.329 nan 8.290 nan 0.000 0.560 226 H N 0.943 119.973 119.070 -0.067 0.000 2.353 226 H HA -0.019 4.536 4.556 -0.000 0.000 0.300 226 H C 3.038 178.437 175.328 0.119 0.000 1.090 226 H CA 1.383 57.479 56.048 0.080 0.000 1.327 226 H CB -0.679 29.125 29.762 0.070 0.000 1.383 226 H HN 0.289 nan 8.280 nan 0.000 0.508 227 S N 0.623 116.490 115.700 0.278 0.000 2.420 227 S HA -0.107 4.363 4.470 -0.000 0.000 0.237 227 S C 2.162 177.029 174.600 0.446 0.000 1.023 227 S CA 0.876 59.282 58.200 0.343 0.000 0.991 227 S CB -0.190 63.222 63.200 0.354 0.000 0.792 227 S HN 0.297 nan 8.310 nan 0.000 0.488 228 L N -0.280 121.114 121.223 0.286 0.000 2.585 228 L HA 0.311 4.651 4.340 -0.000 0.000 0.226 228 L C 1.642 178.714 176.870 0.336 0.000 1.113 228 L CA 0.416 55.484 54.840 0.381 0.000 0.876 228 L CB 0.139 42.274 42.059 0.127 0.000 1.072 228 L HN 0.491 nan 8.230 nan 0.000 0.468 229 G N -0.060 108.876 108.800 0.227 0.000 2.205 229 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.180 229 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.180 229 G C 0.052 175.072 174.900 0.200 0.000 1.004 229 G CA -0.624 44.619 45.100 0.238 0.000 0.670 229 G HN 0.089 nan 8.290 nan 0.000 0.496 230 L N 1.105 122.357 121.223 0.048 0.000 2.375 230 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 230 L C 0.421 177.081 176.870 -0.351 0.000 1.107 230 L CA -0.775 53.966 54.840 -0.164 0.000 0.806 230 L CB 1.051 42.980 42.059 -0.217 0.000 1.146 230 L HN 0.103 nan 8.230 nan 0.000 0.447 231 D N -0.334 119.645 120.400 -0.701 0.000 2.529 231 D HA 0.208 4.848 4.640 -0.000 0.000 0.273 231 D C -0.415 175.703 176.300 -0.304 0.000 1.197 231 D CA -0.464 52.999 54.000 -0.894 0.000 1.070 231 D CB 0.707 40.906 40.800 -1.002 0.000 1.134 231 D HN 0.380 nan 8.370 nan 0.000 0.590 232 H N -0.519 118.521 119.070 -0.050 0.000 2.732 232 H HA 0.237 4.793 4.556 0.000 0.000 0.351 232 H C 0.170 175.517 175.328 0.032 0.000 1.090 232 H CA -0.071 55.999 56.048 0.037 0.000 1.431 232 H CB 0.862 30.661 29.762 0.062 0.000 1.447 232 H HN 0.023 nan 8.280 nan 0.000 0.582 233 S N 1.188 117.039 115.700 0.251 0.000 2.616 233 S HA 0.068 4.538 4.470 -0.000 0.000 0.277 233 S C 1.142 175.928 174.600 0.309 0.000 1.234 233 S CA -0.971 57.366 58.200 0.229 0.000 1.028 233 S CB 0.708 64.050 63.200 0.238 0.000 0.988 233 S HN 0.851 nan 8.310 nan 0.000 0.522 234 K N 1.699 122.239 120.400 0.234 0.000 2.426 234 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 234 K C -0.157 176.600 176.600 0.262 0.000 1.028 234 K CA 0.083 56.532 56.287 0.271 0.000 1.047 234 K CB -0.023 32.559 32.500 0.136 0.000 0.821 234 K HN 0.447 nan 8.250 nan 0.000 0.513 235 D N 2.172 122.671 120.400 0.165 0.000 2.313 235 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 235 D C -1.877 174.211 176.300 -0.353 0.000 1.142 235 D CA -2.730 51.236 54.000 -0.056 0.000 0.847 235 D CB 1.865 42.658 40.800 -0.012 0.000 1.082 235 D HN -0.112 nan 8.370 nan 0.000 0.480 236 P HA -0.028 nan 4.420 nan 0.000 0.221 236 P C 1.184 178.169 177.300 -0.524 0.000 1.145 236 P CA 0.778 63.045 63.100 -1.389 0.000 0.795 236 P CB 0.286 31.414 31.700 -0.955 0.000 0.775 237 G N -0.814 107.816 108.800 -0.284 0.000 2.572 237 G HA2 0.132 4.092 3.960 -0.000 0.000 0.216 237 G HA3 0.132 4.092 3.960 -0.000 0.000 0.216 237 G C 0.626 175.493 174.900 -0.055 0.000 1.133 237 G CA 0.359 45.375 45.100 -0.140 0.000 0.791 237 G HN 0.434 nan 8.290 nan 0.000 0.538 238 A N -0.089 122.730 122.820 -0.001 0.000 2.322 238 A HA 0.544 4.864 4.320 -0.000 0.000 0.269 238 A C 1.316 178.998 177.584 0.164 0.000 1.094 238 A CA -0.533 51.556 52.037 0.087 0.000 0.807 238 A CB 0.772 19.853 19.000 0.135 0.000 1.047 238 A HN 0.290 nan 8.150 nan 0.000 0.487 239 L N 1.691 123.012 121.223 0.164 0.000 2.079 239 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 239 L C 1.772 178.820 176.870 0.296 0.000 1.081 239 L CA 1.932 56.907 54.840 0.225 0.000 0.752 239 L CB -0.403 41.782 42.059 0.210 0.000 0.896 239 L HN 0.667 nan 8.230 nan 0.000 0.433 240 M N -0.965 118.764 119.600 0.215 0.000 2.659 240 M HA 0.014 4.494 4.480 -0.000 0.000 0.243 240 M C 0.222 176.752 176.300 0.385 0.000 1.111 240 M CA -0.205 55.149 55.300 0.090 0.000 1.070 240 M CB -1.525 31.084 32.600 0.014 0.000 1.525 240 M HN 0.110 nan 8.290 nan 0.000 0.517 241 F N 3.820 123.917 119.950 0.246 0.000 2.529 241 F HA 0.140 4.667 4.527 -0.000 0.000 0.365 241 F C -1.277 174.647 175.800 0.207 0.000 1.102 241 F CA -1.777 56.332 58.000 0.181 0.000 1.271 241 F CB 0.669 39.725 39.000 0.094 0.000 1.120 241 F HN 0.012 nan 8.300 nan 0.000 0.579 242 P HA -0.066 nan 4.420 nan 0.000 0.225 242 P C 0.113 177.212 177.300 -0.334 0.000 1.156 242 P CA 1.030 63.833 63.100 -0.495 0.000 0.787 242 P CB 0.182 31.339 31.700 -0.906 0.000 0.802 243 I N 0.573 120.978 120.570 -0.275 0.000 2.342 243 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 243 I C 0.466 176.711 176.117 0.213 0.000 1.010 243 I CA -1.884 59.425 61.300 0.016 0.000 1.308 243 I CB -0.763 37.310 38.000 0.122 0.000 1.400 243 I HN -0.064 nan 8.210 nan 0.000 0.488 244 Y N 6.539 126.877 120.300 0.063 0.000 2.526 244 Y HA 0.266 4.816 4.550 -0.000 0.000 0.330 244 Y C 0.509 176.515 175.900 0.176 0.000 1.156 244 Y CA 0.087 58.264 58.100 0.128 0.000 1.419 244 Y CB 0.629 39.183 38.460 0.156 0.000 1.250 244 Y HN 0.694 nan 8.280 nan 0.000 0.540 245 T N 3.799 118.198 114.554 -0.258 0.000 2.928 245 T HA 0.206 4.556 4.350 -0.000 0.000 0.296 245 T C -1.194 173.236 174.700 -0.450 0.000 1.000 245 T CA -0.721 61.281 62.100 -0.164 0.000 0.989 245 T CB 0.276 69.122 68.868 -0.038 0.000 1.005 245 T HN 0.672 nan 8.240 nan 0.000 0.442 246 Y N 3.566 123.657 120.300 -0.348 0.000 2.677 246 Y HA 0.276 4.826 4.550 -0.000 0.000 0.335 246 Y C 0.578 176.397 175.900 -0.136 0.000 1.162 246 Y CA 0.295 58.247 58.100 -0.248 0.000 1.483 246 Y CB 0.189 38.645 38.460 -0.006 0.000 1.209 246 Y HN 0.813 nan 8.280 nan 0.000 0.528 247 T N 6.153 120.270 114.554 -0.728 0.000 2.913 247 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 247 T C 1.133 175.450 174.700 -0.639 0.000 1.029 247 T CA 0.088 61.896 62.100 -0.487 0.000 1.104 247 T CB 0.881 69.612 68.868 -0.230 0.000 0.964 247 T HN 1.119 nan 8.240 nan 0.000 0.532 248 G N 2.653 111.284 108.800 -0.281 0.000 2.668 248 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.838 248 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.838 248 G C 1.022 175.870 174.900 -0.086 0.000 1.199 248 G CA 0.950 45.952 45.100 -0.162 0.000 0.869 248 G HN 0.653 nan 8.290 nan 0.000 0.699 249 K N -0.494 119.899 120.400 -0.011 0.000 2.362 249 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 249 K C 2.292 178.959 176.600 0.111 0.000 1.198 249 K CA 1.481 57.823 56.287 0.091 0.000 0.908 249 K CB 0.701 33.263 32.500 0.104 0.000 1.236 249 K HN 0.720 nan 8.250 nan 0.000 0.487 250 S N -0.262 115.509 115.700 0.117 0.000 2.483 250 S HA 0.027 4.497 4.470 -0.000 0.000 0.280 250 S C 0.077 174.772 174.600 0.158 0.000 1.059 250 S CA -0.622 57.661 58.200 0.139 0.000 1.359 250 S CB -0.136 63.152 63.200 0.146 0.000 1.171 250 S HN 0.340 nan 8.310 nan 0.000 0.625 251 H N 0.241 119.336 119.070 0.042 0.000 2.991 251 H HA 0.531 5.087 4.556 -0.000 0.000 0.304 251 H C -1.482 173.894 175.328 0.080 0.000 1.040 251 H CA -0.998 55.077 56.048 0.044 0.000 1.410 251 H CB 0.152 29.919 29.762 0.009 0.000 1.529 251 H HN 0.257 nan 8.280 nan 0.000 0.509 252 F N 4.494 124.389 119.950 -0.091 0.000 2.456 252 F HA 0.344 4.871 4.527 -0.000 0.000 0.358 252 F C -0.289 175.477 175.800 -0.056 0.000 1.095 252 F CA -0.580 57.369 58.000 -0.086 0.000 1.216 252 F CB 0.943 40.008 39.000 0.107 0.000 1.125 252 F HN 0.587 nan 8.300 nan 0.000 0.549 253 M N 8.229 127.302 119.600 -0.879 0.000 2.142 253 M HA 0.313 4.793 4.480 -0.000 0.000 0.299 253 M C -1.608 174.147 176.300 -0.909 0.000 0.960 253 M CA -1.281 53.639 55.300 -0.633 0.000 0.920 253 M CB 1.122 33.536 32.600 -0.309 0.000 1.541 253 M HN 0.648 nan 8.290 nan 0.000 0.429 254 L N 8.630 129.434 121.223 -0.699 0.000 2.615 254 L HA 0.249 4.589 4.340 -0.000 0.000 0.271 254 L C -2.201 174.483 176.870 -0.309 0.000 1.183 254 L CA -0.444 54.096 54.840 -0.500 0.000 0.933 254 L CB -0.123 41.754 42.059 -0.303 0.000 1.199 254 L HN 0.460 nan 8.230 nan 0.000 0.487 255 P HA 0.050 nan 4.420 nan 0.000 0.267 255 P C 0.100 177.366 177.300 -0.057 0.000 1.200 255 P CA -0.159 62.863 63.100 -0.131 0.000 0.772 255 P CB 0.549 32.200 31.700 -0.081 0.000 0.855 256 D N 1.036 121.417 120.400 -0.031 0.000 2.133 256 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 256 D C 1.418 177.753 176.300 0.060 0.000 0.997 256 D CA 1.610 55.616 54.000 0.010 0.000 0.840 256 D CB -0.574 40.234 40.800 0.013 0.000 0.947 256 D HN 0.555 nan 8.370 nan 0.000 0.452 257 D N 0.237 120.684 120.400 0.078 0.000 2.123 257 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 257 D C 1.380 177.788 176.300 0.180 0.000 0.992 257 D CA 1.244 55.337 54.000 0.155 0.000 0.833 257 D CB 0.090 40.972 40.800 0.137 0.000 0.954 257 D HN 0.102 nan 8.370 nan 0.000 0.455 258 D N -0.335 120.150 120.400 0.142 0.000 2.144 258 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 258 D C 2.310 178.733 176.300 0.205 0.000 0.978 258 D CA 0.572 54.693 54.000 0.201 0.000 0.833 258 D CB -0.042 40.872 40.800 0.190 0.000 0.961 258 D HN 0.202 nan 8.370 nan 0.000 0.470 259 V N 1.380 121.361 119.914 0.112 0.000 2.295 259 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 259 V C 2.521 178.658 176.094 0.070 0.000 1.049 259 V CA 1.688 64.049 62.300 0.103 0.000 1.024 259 V CB -0.562 31.290 31.823 0.049 0.000 0.648 259 V HN 0.143 nan 8.190 nan 0.000 0.447 260 Q N 0.002 119.828 119.800 0.042 0.000 2.084 260 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 260 Q C 2.396 178.181 176.000 -0.358 0.000 0.978 260 Q CA 1.688 57.480 55.803 -0.018 0.000 0.844 260 Q CB -0.614 28.207 28.738 0.138 0.000 0.898 260 Q HN 0.718 nan 8.270 nan 0.000 0.426 261 G N 1.060 109.557 108.800 -0.504 0.000 2.459 261 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 261 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 261 G C 1.376 176.039 174.900 -0.395 0.000 1.183 261 G CA 0.809 45.368 45.100 -0.902 0.000 0.776 261 G HN 0.295 nan 8.290 nan 0.000 0.552 262 I N 0.556 121.091 120.570 -0.059 0.000 2.361 262 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 262 I C 2.817 179.001 176.117 0.111 0.000 1.133 262 I CA 1.309 62.669 61.300 0.100 0.000 1.413 262 I CB -0.141 38.058 38.000 0.332 0.000 1.073 262 I HN 0.248 nan 8.210 nan 0.000 0.424 263 Q N -0.563 119.266 119.800 0.049 0.000 2.172 263 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 263 Q C 2.287 178.270 176.000 -0.028 0.000 0.964 263 Q CA 1.537 57.371 55.803 0.052 0.000 0.855 263 Q CB -0.208 28.560 28.738 0.050 0.000 0.918 263 Q HN 0.672 nan 8.270 nan 0.000 0.444 264 S N -0.034 115.579 115.700 -0.145 0.000 2.469 264 S HA -0.074 4.395 4.470 -0.000 0.000 0.238 264 S C 1.729 176.242 174.600 -0.144 0.000 0.998 264 S CA 0.691 58.806 58.200 -0.142 0.000 0.957 264 S CB -0.101 62.958 63.200 -0.235 0.000 0.764 264 S HN 0.280 nan 8.310 nan 0.000 0.514 265 L N -1.692 119.409 121.223 -0.203 0.000 2.269 265 L HA 0.267 4.607 4.340 -0.000 0.000 0.200 265 L C 1.649 178.258 176.870 -0.435 0.000 1.069 265 L CA 0.781 55.379 54.840 -0.403 0.000 0.804 265 L CB -0.152 41.509 42.059 -0.664 0.000 0.987 265 L HN 0.279 nan 8.230 nan 0.000 0.468 266 Y N -0.235 120.076 120.300 0.020 0.000 2.481 266 Y HA 0.460 5.010 4.550 -0.001 0.000 0.247 266 Y C 1.098 177.019 175.900 0.034 0.000 1.151 266 Y CA -0.010 58.113 58.100 0.038 0.000 1.238 266 Y CB 0.410 38.907 38.460 0.061 0.000 1.179 266 Y HN 0.141 nan 8.280 nan 0.000 0.524 267 G N 1.634 110.514 108.800 0.134 0.000 2.733 267 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 267 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 267 G C -2.776 172.193 174.900 0.114 0.000 1.373 267 G CA -1.049 44.110 45.100 0.098 0.000 0.838 267 G HN -0.012 nan 8.290 nan 0.000 0.588 268 P HA 0.000 nan 4.420 nan 0.000 0.216 268 P CA 0.000 63.152 63.100 0.086 0.000 0.800 268 P CB 0.000 31.738 31.700 0.064 0.000 0.726