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 1mmr_1_A DATA FIRST_RESID 100 DATA SEQUENCE YSLFPNSPKW TSKVVTYRIV SYTRDLPHIT VDRLVSKALN MWGKEIPLHF DATA SEQUENCE RKVVWGTADI MIGFARGAHG DSYPFDGPGN TLAHAFAPGT GLGGDAHFDE DATA SEQUENCE DERWTDGSLG INFLYAATHE LGHSLGMGHS SDPNAVMYPT YGNGDPQNFK DATA SEQUENCE LSQDDIKGIQ KLYGKR 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 100 Y HA 0.000 nan 4.550 nan 0.000 0.201 100 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 100 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 100 Y CB 0.000 38.478 38.460 0.031 0.000 1.050 101 S N 1.380 117.164 115.700 0.139 0.000 2.543 101 S HA 0.803 5.273 4.470 -0.000 0.000 0.271 101 S C -1.681 172.926 174.600 0.011 0.000 1.148 101 S CA -0.912 57.282 58.200 -0.011 0.000 0.914 101 S CB 1.426 64.573 63.200 -0.089 0.000 1.096 101 S HN 0.930 nan 8.310 nan 0.000 0.471 102 L N 1.168 122.388 121.223 -0.005 0.000 2.397 102 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 102 L C -0.182 176.562 176.870 -0.210 0.000 1.040 102 L CA -1.170 53.612 54.840 -0.096 0.000 0.800 102 L CB 0.416 42.478 42.059 0.006 0.000 1.324 102 L HN 0.628 nan 8.230 nan 0.000 0.469 103 F N -0.037 119.871 119.950 -0.070 0.000 2.406 103 F HA 0.258 4.785 4.527 -0.000 0.000 0.327 103 F C -1.717 174.037 175.800 -0.077 0.000 1.153 103 F CA -1.546 56.401 58.000 -0.087 0.000 1.218 103 F CB -0.255 38.673 39.000 -0.120 0.000 1.215 103 F HN 0.122 nan 8.300 nan 0.000 0.570 104 P HA 0.084 nan 4.420 nan 0.000 0.262 104 P C 0.283 177.603 177.300 0.034 0.000 1.182 104 P CA 1.626 64.760 63.100 0.057 0.000 0.761 104 P CB -0.142 31.585 31.700 0.045 0.000 0.795 105 N N 1.404 120.106 118.700 0.002 0.000 2.828 105 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 105 N C 0.542 176.030 175.510 -0.035 0.000 1.044 105 N CA 1.005 54.042 53.050 -0.022 0.000 0.851 105 N CB -2.666 35.800 38.487 -0.034 0.000 1.136 105 N HN 0.494 nan 8.380 nan 0.000 0.572 106 S N -0.394 115.297 115.700 -0.014 0.000 3.243 106 S HA -0.116 4.354 4.470 -0.000 0.000 0.333 106 S C -1.507 173.035 174.600 -0.096 0.000 0.913 106 S CA 0.705 58.884 58.200 -0.034 0.000 1.310 106 S CB -1.188 61.981 63.200 -0.051 0.000 0.894 106 S HN 1.093 nan 8.310 nan 0.000 0.498 107 P HA 0.246 nan 4.420 nan 0.000 0.268 107 P C -0.070 177.070 177.300 -0.268 0.000 1.208 107 P CA 0.121 63.100 63.100 -0.203 0.000 0.777 107 P CB 0.571 32.118 31.700 -0.256 0.000 0.875 108 K N 0.139 120.340 120.400 -0.332 0.000 2.607 108 K HA 0.349 4.669 4.320 -0.000 0.000 0.287 108 K C -1.556 174.912 176.600 -0.220 0.000 0.996 108 K CA -1.024 55.057 56.287 -0.342 0.000 0.876 108 K CB 0.492 32.694 32.500 -0.496 0.000 1.496 108 K HN 0.233 nan 8.250 nan 0.000 0.415 109 W N 1.880 123.350 121.300 0.284 0.000 2.266 109 W HA 0.153 4.813 4.660 -0.000 0.000 0.317 109 W C 1.346 177.984 176.519 0.198 0.000 1.310 109 W CA 0.045 57.513 57.345 0.205 0.000 1.207 109 W CB 1.531 31.096 29.460 0.175 0.000 1.199 109 W HN 0.821 nan 8.180 nan 0.000 0.544 110 T N -1.847 112.906 114.554 0.331 0.000 3.037 110 T HA 0.027 4.377 4.350 -0.000 0.000 0.251 110 T C 0.900 175.698 174.700 0.163 0.000 1.079 110 T CA 0.042 62.261 62.100 0.199 0.000 1.067 110 T CB -0.276 68.658 68.868 0.110 0.000 0.948 110 T HN 0.287 nan 8.240 nan 0.000 0.496 111 S N 0.966 116.771 115.700 0.175 0.000 2.600 111 S HA 0.549 5.019 4.470 -0.000 0.000 0.265 111 S C 1.566 176.181 174.600 0.025 0.000 1.325 111 S CA -0.214 58.035 58.200 0.082 0.000 1.002 111 S CB 0.977 64.212 63.200 0.059 0.000 0.921 111 S HN 0.549 nan 8.310 nan 0.000 0.554 112 K N 0.294 120.688 120.400 -0.009 0.000 2.103 112 K HA 0.289 4.609 4.320 -0.000 0.000 0.204 112 K C 0.831 177.355 176.600 -0.125 0.000 1.052 112 K CA 1.308 57.562 56.287 -0.055 0.000 0.945 112 K CB -0.618 31.880 32.500 -0.002 0.000 0.722 112 K HN 0.794 nan 8.250 nan 0.000 0.443 113 V N 0.605 120.465 119.914 -0.090 0.000 2.680 113 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 113 V C -1.400 174.597 176.094 -0.162 0.000 1.052 113 V CA -0.825 61.398 62.300 -0.129 0.000 0.908 113 V CB 2.031 33.833 31.823 -0.035 0.000 1.001 113 V HN 0.145 nan 8.190 nan 0.000 0.431 114 V N 5.750 125.527 119.914 -0.227 0.000 2.540 114 V HA 0.574 4.694 4.120 -0.000 0.000 0.302 114 V C 0.353 176.415 176.094 -0.052 0.000 1.035 114 V CA -0.104 62.041 62.300 -0.258 0.000 0.873 114 V CB 2.231 33.791 31.823 -0.437 0.000 0.992 114 V HN 1.090 nan 8.190 nan 0.000 0.428 115 T N 2.050 116.542 114.554 -0.104 0.000 2.902 115 T HA 0.795 5.145 4.350 -0.000 0.000 0.280 115 T C -0.712 174.027 174.700 0.065 0.000 0.992 115 T CA -0.467 61.619 62.100 -0.022 0.000 1.015 115 T CB 1.602 70.400 68.868 -0.117 0.000 1.044 115 T HN 0.851 nan 8.240 nan 0.000 0.520 116 Y N -1.068 119.198 120.300 -0.058 0.000 2.609 116 Y HA 0.814 5.364 4.550 -0.000 0.000 0.336 116 Y C -0.895 174.987 175.900 -0.030 0.000 1.129 116 Y CA -1.613 56.456 58.100 -0.052 0.000 1.040 116 Y CB 1.526 39.957 38.460 -0.049 0.000 1.310 116 Y HN 1.055 nan 8.280 nan 0.000 0.460 117 R N 2.588 123.150 120.500 0.104 0.000 2.535 117 R HA 0.597 4.937 4.340 -0.000 0.000 0.274 117 R C -2.439 173.920 176.300 0.098 0.000 1.090 117 R CA -0.604 55.497 56.100 0.003 0.000 0.930 117 R CB 1.252 31.515 30.300 -0.062 0.000 1.223 117 R HN 0.872 nan 8.270 nan 0.000 0.441 118 I N 5.728 126.343 120.570 0.077 0.000 2.308 118 I HA 0.122 4.291 4.170 -0.000 0.000 0.293 118 I C 0.786 176.870 176.117 -0.056 0.000 1.078 118 I CA -0.533 60.749 61.300 -0.029 0.000 1.292 118 I CB 1.492 39.403 38.000 -0.149 0.000 1.423 118 I HN 0.572 nan 8.210 nan 0.000 0.493 119 V N 4.216 124.119 119.914 -0.019 0.000 2.407 119 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 119 V C 0.954 177.061 176.094 0.023 0.000 1.041 119 V CA 1.159 63.476 62.300 0.028 0.000 1.040 119 V CB -0.344 31.510 31.823 0.051 0.000 0.671 119 V HN 0.846 nan 8.190 nan 0.000 0.455 120 S N -2.187 113.487 115.700 -0.045 0.000 2.627 120 S HA 0.774 5.244 4.470 -0.000 0.000 0.283 120 S C -1.399 173.106 174.600 -0.158 0.000 1.127 120 S CA -0.677 57.535 58.200 0.019 0.000 0.863 120 S CB 1.870 65.135 63.200 0.107 0.000 1.121 120 S HN 0.117 nan 8.310 nan 0.000 0.479 121 Y N 0.182 120.430 120.300 -0.086 0.000 2.621 121 Y HA 0.703 5.253 4.550 -0.000 0.000 0.334 121 Y C 0.937 176.486 175.900 -0.585 0.000 1.074 121 Y CA -0.707 57.165 58.100 -0.381 0.000 1.149 121 Y CB 1.670 39.661 38.460 -0.782 0.000 1.302 121 Y HN 0.765 nan 8.280 nan 0.000 0.501 122 T N -0.200 113.746 114.554 -1.013 0.000 2.922 122 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 122 T C 1.046 175.571 174.700 -0.291 0.000 1.005 122 T CA -0.051 61.515 62.100 -0.891 0.000 1.061 122 T CB 1.031 69.069 68.868 -1.383 0.000 1.007 122 T HN 0.860 nan 8.240 nan 0.000 0.502 123 R N 2.135 122.557 120.500 -0.130 0.000 2.236 123 R HA 0.048 4.388 4.340 -0.000 0.000 0.208 123 R C 1.564 177.836 176.300 -0.046 0.000 1.036 123 R CA 1.626 57.702 56.100 -0.041 0.000 1.001 123 R CB -1.089 29.207 30.300 -0.006 0.000 0.896 123 R HN 0.841 nan 8.270 nan 0.000 0.464 124 D N -0.141 120.223 120.400 -0.059 0.000 2.224 124 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 124 D C 0.372 176.654 176.300 -0.031 0.000 0.965 124 D CA 0.742 54.731 54.000 -0.018 0.000 0.852 124 D CB 0.216 41.049 40.800 0.055 0.000 0.947 124 D HN 0.397 nan 8.370 nan 0.000 0.494 125 L N 0.114 121.287 121.223 -0.083 0.000 2.333 125 L HA 0.390 4.729 4.340 -0.000 0.000 0.263 125 L C -2.414 174.438 176.870 -0.029 0.000 1.014 125 L CA -2.212 52.592 54.840 -0.060 0.000 0.820 125 L CB 2.268 44.259 42.059 -0.114 0.000 1.352 125 L HN -0.351 nan 8.230 nan 0.000 0.421 126 P HA 0.057 nan 4.420 nan 0.000 0.268 126 P C 0.148 177.498 177.300 0.083 0.000 1.208 126 P CA -0.024 63.068 63.100 -0.013 0.000 0.777 126 P CB 0.415 32.098 31.700 -0.028 0.000 0.875 127 H N 0.863 119.830 119.070 -0.171 0.000 2.353 127 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 127 H C 1.712 177.014 175.328 -0.043 0.000 1.090 127 H CA 0.567 56.464 56.048 -0.251 0.000 1.327 127 H CB -0.094 29.266 29.762 -0.671 0.000 1.383 127 H HN 0.309 nan 8.280 nan 0.000 0.508 128 I N 1.110 121.734 120.570 0.090 0.000 2.335 128 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 128 I C 1.979 178.158 176.117 0.103 0.000 1.129 128 I CA 1.524 62.876 61.300 0.086 0.000 1.402 128 I CB -0.460 37.565 38.000 0.042 0.000 1.069 128 I HN 0.127 nan 8.210 nan 0.000 0.424 129 T N -0.399 114.205 114.554 0.084 0.000 2.777 129 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 129 T C 2.071 176.840 174.700 0.115 0.000 1.040 129 T CA 1.597 63.750 62.100 0.088 0.000 1.141 129 T CB -0.416 68.488 68.868 0.060 0.000 0.868 129 T HN 0.189 nan 8.240 nan 0.000 0.444 130 V N 2.255 122.213 119.914 0.072 0.000 2.287 130 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 130 V C 2.384 178.604 176.094 0.209 0.000 1.053 130 V CA 1.847 64.169 62.300 0.036 0.000 1.027 130 V CB -0.606 31.161 31.823 -0.094 0.000 0.646 130 V HN 0.430 nan 8.190 nan 0.000 0.447 131 D N -0.139 120.403 120.400 0.237 0.000 2.104 131 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 131 D C 2.385 178.803 176.300 0.196 0.000 0.994 131 D CA 1.389 55.533 54.000 0.239 0.000 0.830 131 D CB -0.327 40.612 40.800 0.231 0.000 0.959 131 D HN 0.413 nan 8.370 nan 0.000 0.452 132 R N -0.146 120.452 120.500 0.164 0.000 2.091 132 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 132 R C 2.238 178.619 176.300 0.135 0.000 1.136 132 R CA 0.620 56.800 56.100 0.134 0.000 0.959 132 R CB -0.365 30.001 30.300 0.110 0.000 0.856 132 R HN 0.141 nan 8.270 nan 0.000 0.437 133 L N 0.239 121.573 121.223 0.185 0.000 2.083 133 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 133 L C 2.311 179.247 176.870 0.110 0.000 1.083 133 L CA 1.340 56.297 54.840 0.196 0.000 0.752 133 L CB -0.622 41.671 42.059 0.391 0.000 0.899 133 L HN -0.026 nan 8.230 nan 0.000 0.433 134 V N -1.032 118.967 119.914 0.141 0.000 2.295 134 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 134 V C 2.455 178.479 176.094 -0.116 0.000 1.049 134 V CA 1.812 64.101 62.300 -0.019 0.000 1.024 134 V CB -0.617 31.224 31.823 0.030 0.000 0.648 134 V HN 0.465 nan 8.190 nan 0.000 0.447 135 S N -0.548 115.140 115.700 -0.020 0.000 2.359 135 S HA -0.280 4.190 4.470 -0.000 0.000 0.224 135 S C 1.988 176.571 174.600 -0.028 0.000 1.035 135 S CA 1.742 59.932 58.200 -0.017 0.000 1.018 135 S CB -0.341 62.915 63.200 0.094 0.000 0.876 135 S HN 0.532 nan 8.310 nan 0.000 0.448 136 K N 1.204 121.605 120.400 0.002 0.000 2.009 136 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 136 K C 2.449 179.024 176.600 -0.042 0.000 1.049 136 K CA 1.276 57.558 56.287 -0.007 0.000 0.929 136 K CB -0.408 32.103 32.500 0.017 0.000 0.714 136 K HN 0.344 nan 8.250 nan 0.000 0.440 137 A N 1.186 123.976 122.820 -0.050 0.000 1.883 137 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 137 A C 2.126 179.693 177.584 -0.029 0.000 1.186 137 A CA 1.379 53.392 52.037 -0.041 0.000 0.624 137 A CB -0.685 18.277 19.000 -0.064 0.000 0.822 137 A HN 0.261 nan 8.150 nan 0.000 0.444 138 L N -0.328 120.790 121.223 -0.175 0.000 2.046 138 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 138 L C 2.440 179.256 176.870 -0.090 0.000 1.077 138 L CA 1.275 55.900 54.840 -0.357 0.000 0.747 138 L CB -0.555 41.013 42.059 -0.820 0.000 0.896 138 L HN 0.466 nan 8.230 nan 0.000 0.432 139 N N -0.270 118.422 118.700 -0.012 0.000 2.223 139 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 139 N C 1.937 177.468 175.510 0.036 0.000 1.016 139 N CA 1.198 54.295 53.050 0.079 0.000 0.863 139 N CB -0.027 38.491 38.487 0.052 0.000 0.983 139 N HN 0.354 nan 8.380 nan 0.000 0.429 140 M N -0.747 118.817 119.600 -0.059 0.000 2.108 140 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 140 M C 1.446 177.630 176.300 -0.195 0.000 1.066 140 M CA 1.869 57.046 55.300 -0.205 0.000 1.107 140 M CB -0.155 32.224 32.600 -0.369 0.000 1.356 140 M HN 0.215 nan 8.290 nan 0.000 0.406 141 W N -1.199 120.092 121.300 -0.015 0.000 2.481 141 W HA 0.136 4.796 4.660 -0.000 0.000 0.293 141 W C 2.418 178.979 176.519 0.071 0.000 1.201 141 W CA 0.758 58.114 57.345 0.018 0.000 1.328 141 W CB -1.130 28.337 29.460 0.012 0.000 1.112 141 W HN 0.233 nan 8.180 nan 0.000 0.546 142 G N 1.247 110.298 108.800 0.417 0.000 2.469 142 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.219 142 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.219 142 G C 1.667 176.660 174.900 0.155 0.000 1.150 142 G CA 2.468 47.782 45.100 0.356 0.000 0.763 142 G HN 0.305 nan 8.290 nan 0.000 0.561 143 K N 0.652 121.127 120.400 0.125 0.000 2.113 143 K HA -0.093 4.226 4.320 -0.000 0.000 0.208 143 K C 2.099 178.728 176.600 0.048 0.000 1.047 143 K CA 2.007 58.333 56.287 0.064 0.000 0.928 143 K CB -0.502 32.011 32.500 0.022 0.000 0.716 143 K HN 0.416 nan 8.250 nan 0.000 0.446 144 E N -0.488 119.750 120.200 0.064 0.000 2.481 144 E HA 0.173 4.523 4.350 -0.000 0.000 0.195 144 E C 0.904 177.539 176.600 0.059 0.000 1.047 144 E CA 0.507 56.942 56.400 0.059 0.000 0.867 144 E CB -0.374 29.376 29.700 0.083 0.000 0.858 144 E HN 0.881 nan 8.360 nan 0.000 0.513 145 I N -4.878 115.714 120.570 0.036 0.000 3.174 145 I HA 0.396 4.566 4.170 -0.000 0.000 0.313 145 I C -2.297 173.751 176.117 -0.115 0.000 1.155 145 I CA -2.701 58.591 61.300 -0.013 0.000 0.977 145 I CB 2.128 40.110 38.000 -0.029 0.000 1.248 145 I HN -0.413 nan 8.210 nan 0.000 0.453 146 P HA 0.073 nan 4.420 nan 0.000 0.222 146 P C 0.326 177.320 177.300 -0.510 0.000 1.147 146 P CA 0.789 63.750 63.100 -0.233 0.000 0.790 146 P CB 0.094 31.728 31.700 -0.111 0.000 0.780 147 L N -0.672 120.221 121.223 -0.550 0.000 2.479 147 L HA 0.050 4.390 4.340 -0.000 0.000 0.270 147 L C 0.892 177.107 176.870 -1.092 0.000 1.236 147 L CA 0.502 54.876 54.840 -0.778 0.000 0.823 147 L CB -0.042 41.519 42.059 -0.829 0.000 1.098 147 L HN 0.179 nan 8.230 nan 0.000 0.500 148 H N 0.406 119.039 119.070 -0.729 0.000 2.961 148 H HA 0.500 5.056 4.556 -0.000 0.000 0.371 148 H C -1.205 173.618 175.328 -0.842 0.000 1.190 148 H CA -0.643 55.041 56.048 -0.608 0.000 1.138 148 H CB 1.776 31.385 29.762 -0.255 0.000 1.816 148 H HN 0.212 nan 8.280 nan 0.000 0.551 149 F N 0.871 120.908 119.950 0.145 0.000 2.561 149 F HA 0.625 5.152 4.527 -0.000 0.000 0.321 149 F C 0.327 176.230 175.800 0.171 0.000 1.065 149 F CA -0.842 57.240 58.000 0.136 0.000 0.934 149 F CB 1.525 40.605 39.000 0.134 0.000 1.215 149 F HN 0.090 nan 8.300 nan 0.000 0.471 150 R N 1.446 122.139 120.500 0.322 0.000 2.533 150 R HA 0.264 4.604 4.340 -0.000 0.000 0.288 150 R C -1.067 175.105 176.300 -0.213 0.000 1.039 150 R CA -0.933 55.217 56.100 0.083 0.000 0.909 150 R CB 2.449 32.750 30.300 0.002 0.000 1.195 150 R HN 0.679 nan 8.270 nan 0.000 0.438 151 K N 2.484 122.612 120.400 -0.453 0.000 2.205 151 K HA 0.391 4.711 4.320 -0.000 0.000 0.279 151 K C -0.090 176.270 176.600 -0.401 0.000 1.027 151 K CA -0.458 55.282 56.287 -0.912 0.000 0.932 151 K CB 0.960 33.045 32.500 -0.691 0.000 1.032 151 K HN 0.439 nan 8.250 nan 0.000 0.466 152 V N 1.323 121.026 119.914 -0.351 0.000 2.960 152 V HA 0.458 4.578 4.120 -0.000 0.000 0.315 152 V C 0.262 176.301 176.094 -0.092 0.000 1.087 152 V CA -0.687 61.509 62.300 -0.173 0.000 0.982 152 V CB 1.475 33.148 31.823 -0.250 0.000 1.039 152 V HN 0.652 nan 8.190 nan 0.000 0.437 153 V N -1.127 118.828 119.914 0.067 0.000 3.427 153 V HA 0.481 4.601 4.120 -0.000 0.000 0.305 153 V C -0.013 176.233 176.094 0.253 0.000 1.412 153 V CA 0.111 62.497 62.300 0.143 0.000 1.086 153 V CB -0.427 31.498 31.823 0.169 0.000 0.964 153 V HN 1.138 nan 8.190 nan 0.000 0.439 154 W N -1.081 120.219 121.300 0.000 0.000 3.074 154 W HA 0.718 5.378 4.660 -0.000 0.000 0.332 154 W C 0.260 176.783 176.519 0.007 0.000 1.253 154 W CA -0.691 56.660 57.345 0.011 0.000 1.180 154 W CB 0.578 30.044 29.460 0.010 0.000 1.445 154 W HN 0.694 nan 8.180 nan 0.000 0.573 155 G N 1.343 110.077 108.800 -0.110 0.000 2.641 155 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.254 155 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.254 155 G C -0.362 174.368 174.900 -0.285 0.000 1.315 155 G CA 0.191 45.072 45.100 -0.366 0.000 0.907 155 G HN 0.875 nan 8.290 nan 0.000 0.572 156 T N 0.832 115.215 114.554 -0.285 0.000 2.910 156 T HA 0.673 5.023 4.350 -0.000 0.000 0.293 156 T C 0.640 175.215 174.700 -0.208 0.000 1.015 156 T CA 0.916 62.911 62.100 -0.175 0.000 1.094 156 T CB 1.372 70.169 68.868 -0.117 0.000 0.968 156 T HN 1.901 nan 8.240 nan 0.000 0.521 157 A N 1.495 124.241 122.820 -0.125 0.000 2.556 157 A HA 0.603 4.923 4.320 -0.000 0.000 0.294 157 A C 0.585 178.127 177.584 -0.069 0.000 1.091 157 A CA -0.748 51.219 52.037 -0.117 0.000 0.704 157 A CB 1.108 20.052 19.000 -0.093 0.000 1.300 157 A HN 0.698 nan 8.150 nan 0.000 0.406 158 D N 0.237 120.563 120.400 -0.124 0.000 2.097 158 D HA -0.042 4.598 4.640 -0.000 0.000 0.195 158 D C 0.365 176.640 176.300 -0.043 0.000 0.989 158 D CA 1.744 55.642 54.000 -0.171 0.000 0.827 158 D CB 0.023 40.405 40.800 -0.696 0.000 0.966 158 D HN 0.522 nan 8.370 nan 0.000 0.456 159 I N 2.015 122.558 120.570 -0.044 0.000 2.306 159 I HA 0.105 4.275 4.170 -0.000 0.000 0.288 159 I C -0.050 176.138 176.117 0.119 0.000 1.036 159 I CA -0.344 61.004 61.300 0.080 0.000 1.221 159 I CB 1.030 39.058 38.000 0.046 0.000 1.385 159 I HN -0.264 nan 8.210 nan 0.000 0.472 160 M N 7.398 127.079 119.600 0.135 0.000 2.157 160 M HA 0.500 4.980 4.480 -0.000 0.000 0.354 160 M C -0.396 176.015 176.300 0.185 0.000 1.170 160 M CA -0.272 55.111 55.300 0.139 0.000 1.060 160 M CB 1.349 34.029 32.600 0.133 0.000 1.615 160 M HN 0.397 nan 8.290 nan 0.000 0.460 161 I N 1.810 122.480 120.570 0.167 0.000 2.474 161 I HA 0.857 5.027 4.170 -0.000 0.000 0.294 161 I C 0.421 176.610 176.117 0.119 0.000 1.005 161 I CA -0.536 60.874 61.300 0.184 0.000 1.113 161 I CB 2.274 40.379 38.000 0.174 0.000 1.289 161 I HN 0.762 nan 8.210 nan 0.000 0.436 162 G N 4.372 113.242 108.800 0.118 0.000 2.632 162 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 162 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 162 G C -1.744 173.097 174.900 -0.098 0.000 1.465 162 G CA -0.505 44.610 45.100 0.025 0.000 0.824 162 G HN 0.238 nan 8.290 nan 0.000 0.509 163 F N 0.449 120.407 119.950 0.013 0.000 2.425 163 F HA 0.832 5.359 4.527 -0.000 0.000 0.331 163 F C 0.710 176.515 175.800 0.008 0.000 1.085 163 F CA 0.080 58.089 58.000 0.014 0.000 1.028 163 F CB 2.473 41.425 39.000 -0.079 0.000 1.177 163 F HN 0.785 nan 8.300 nan 0.000 0.487 164 A N 2.646 125.570 122.820 0.174 0.000 2.594 164 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 164 A C -1.313 176.412 177.584 0.236 0.000 1.056 164 A CA -1.145 50.975 52.037 0.139 0.000 0.693 164 A CB 1.544 20.491 19.000 -0.088 0.000 1.278 164 A HN 0.805 nan 8.150 nan 0.000 0.408 165 R N 1.494 122.141 120.500 0.245 0.000 2.664 165 R HA 0.810 5.150 4.340 -0.000 0.000 0.286 165 R C 0.618 177.126 176.300 0.347 0.000 0.967 165 R CA -0.082 56.182 56.100 0.272 0.000 0.933 165 R CB 1.209 31.617 30.300 0.179 0.000 1.146 165 R HN 2.482 nan 8.270 nan 0.000 0.468 166 G N 1.190 110.230 108.800 0.400 0.000 2.601 166 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.261 166 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.261 166 G C -0.198 174.928 174.900 0.377 0.000 1.289 166 G CA -0.170 45.131 45.100 0.335 0.000 0.920 166 G HN 1.045 nan 8.290 nan 0.000 0.571 167 A N 0.834 123.778 122.820 0.206 0.000 2.488 167 A HA 0.539 4.859 4.320 -0.000 0.000 0.249 167 A C 0.867 178.529 177.584 0.131 0.000 1.083 167 A CA 1.167 53.253 52.037 0.082 0.000 0.768 167 A CB -0.190 18.824 19.000 0.023 0.000 1.017 167 A HN 1.942 nan 8.150 nan 0.000 0.496 168 H N 1.598 120.687 119.070 0.033 0.000 2.885 168 H HA 0.398 4.954 4.556 -0.000 0.000 0.237 168 H C 0.787 176.113 175.328 -0.004 0.000 1.229 168 H CA 0.295 56.358 56.048 0.025 0.000 0.947 168 H CB -0.400 29.382 29.762 0.034 0.000 2.223 168 H HN 1.460 nan 8.280 nan 0.000 0.628 169 G N 2.551 111.263 108.800 -0.146 0.000 2.397 169 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.211 169 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.211 169 G C 0.897 175.701 174.900 -0.160 0.000 1.077 169 G CA 0.340 45.374 45.100 -0.109 0.000 0.649 169 G HN 0.517 nan 8.290 nan 0.000 0.511 170 D N 1.110 121.389 120.400 -0.202 0.000 2.336 170 D HA 0.296 4.935 4.640 -0.000 0.000 0.229 170 D C 1.273 177.387 176.300 -0.309 0.000 1.061 170 D CA 1.273 55.174 54.000 -0.165 0.000 0.875 170 D CB -0.525 40.280 40.800 0.008 0.000 0.904 170 D HN 1.146 nan 8.370 nan 0.000 0.525 171 S N -1.601 113.858 115.700 -0.401 0.000 3.482 171 S HA -0.245 4.225 4.470 -0.000 0.000 0.294 171 S C -0.566 173.500 174.600 -0.890 0.000 1.244 171 S CA 0.461 58.320 58.200 -0.568 0.000 0.911 171 S CB -2.623 60.214 63.200 -0.604 0.000 1.070 171 S HN 0.502 nan 8.310 nan 0.000 0.614 172 Y N -0.302 119.871 120.300 -0.212 0.000 2.490 172 Y HA 0.399 4.949 4.550 -0.000 0.000 0.346 172 Y C -2.649 173.166 175.900 -0.141 0.000 1.023 172 Y CA -2.368 55.636 58.100 -0.159 0.000 1.142 172 Y CB 0.438 38.730 38.460 -0.281 0.000 1.126 172 Y HN 0.038 nan 8.280 nan 0.000 0.647 173 P HA -0.065 nan 4.420 nan 0.000 0.266 173 P C -0.114 177.274 177.300 0.147 0.000 1.193 173 P CA 0.368 63.479 63.100 0.019 0.000 0.770 173 P CB 0.630 32.356 31.700 0.043 0.000 0.836 174 F N 1.708 121.867 119.950 0.348 0.000 2.399 174 F HA 0.143 4.670 4.527 -0.000 0.000 0.313 174 F C 1.569 177.473 175.800 0.173 0.000 1.202 174 F CA 0.118 58.272 58.000 0.256 0.000 1.192 174 F CB 0.224 39.349 39.000 0.208 0.000 1.256 174 F HN 0.352 nan 8.300 nan 0.000 0.558 175 D N -0.788 119.855 120.400 0.405 0.000 2.559 175 D HA 0.381 5.021 4.640 -0.000 0.000 0.234 175 D C 0.633 177.026 176.300 0.155 0.000 1.226 175 D CA 0.199 54.336 54.000 0.228 0.000 0.830 175 D CB -0.077 40.839 40.800 0.194 0.000 1.028 175 D HN 0.761 nan 8.370 nan 0.000 0.492 176 G N 0.828 109.717 108.800 0.148 0.000 2.760 176 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.246 176 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.246 176 G C -2.713 172.205 174.900 0.031 0.000 1.359 176 G CA -0.853 44.295 45.100 0.081 0.000 0.861 176 G HN 0.239 nan 8.290 nan 0.000 0.541 177 P HA 0.441 nan 4.420 nan 0.000 0.266 177 P C 0.929 178.199 177.300 -0.050 0.000 1.195 177 P CA 1.996 65.066 63.100 -0.051 0.000 0.768 177 P CB 0.594 32.263 31.700 -0.051 0.000 0.838 178 G N 2.014 110.760 108.800 -0.091 0.000 2.782 178 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.228 178 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.228 178 G C 0.140 175.024 174.900 -0.027 0.000 1.372 178 G CA 0.084 45.143 45.100 -0.069 0.000 0.862 178 G HN 0.736 nan 8.290 nan 0.000 0.547 179 N N -2.149 116.546 118.700 -0.007 0.000 1.293 179 N HA -0.248 4.492 4.740 -0.000 0.000 0.140 179 N C 0.597 176.133 175.510 0.043 0.000 0.753 179 N CA 1.799 54.866 53.050 0.029 0.000 0.979 179 N CB -1.241 37.279 38.487 0.054 0.000 1.228 179 N HN 1.136 nan 8.380 nan 0.000 0.509 180 T N 1.851 116.465 114.554 0.100 0.000 2.817 180 T HA 0.178 4.528 4.350 -0.000 0.000 0.295 180 T C 1.038 175.788 174.700 0.083 0.000 0.958 180 T CA -0.278 61.907 62.100 0.140 0.000 1.157 180 T CB 0.665 69.696 68.868 0.271 0.000 0.898 180 T HN 0.221 nan 8.240 nan 0.000 0.536 181 L N 2.532 123.781 121.223 0.044 0.000 2.209 181 L HA 0.446 4.786 4.340 -0.000 0.000 0.207 181 L C 1.274 178.186 176.870 0.070 0.000 1.094 181 L CA 0.910 55.762 54.840 0.020 0.000 0.790 181 L CB -1.193 40.880 42.059 0.024 0.000 0.932 181 L HN 0.859 nan 8.230 nan 0.000 0.447 182 A N -2.084 120.771 122.820 0.059 0.000 2.511 182 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 182 A C -1.431 176.160 177.584 0.012 0.000 1.098 182 A CA -0.547 51.441 52.037 -0.081 0.000 0.643 182 A CB 0.959 19.821 19.000 -0.230 0.000 1.302 182 A HN 0.392 nan 8.150 nan 0.000 0.446 183 H N -1.631 117.430 119.070 -0.014 0.000 3.094 183 H HA 0.806 5.362 4.556 -0.000 0.000 0.346 183 H C -0.776 174.213 175.328 -0.565 0.000 1.238 183 H CA -0.449 55.447 56.048 -0.254 0.000 1.209 183 H CB 1.342 30.921 29.762 -0.305 0.000 1.911 183 H HN 1.594 nan 8.280 nan 0.000 0.540 184 A N 1.969 124.437 122.820 -0.587 0.000 2.479 184 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 184 A C -1.841 175.066 177.584 -1.128 0.000 1.121 184 A CA -0.778 50.865 52.037 -0.657 0.000 0.743 184 A CB 1.659 20.535 19.000 -0.207 0.000 1.323 184 A HN 0.420 nan 8.150 nan 0.000 0.415 185 F N 0.163 119.956 119.950 -0.262 0.000 2.561 185 F HA 0.677 5.204 4.527 -0.000 0.000 0.321 185 F C 0.901 176.459 175.800 -0.403 0.000 1.065 185 F CA -0.342 57.438 58.000 -0.367 0.000 0.934 185 F CB 1.857 40.662 39.000 -0.324 0.000 1.215 185 F HN 0.771 nan 8.300 nan 0.000 0.471 186 A N 2.357 124.820 122.820 -0.595 0.000 2.507 186 A HA 0.374 4.694 4.320 -0.000 0.000 0.235 186 A C -2.448 174.862 177.584 -0.456 0.000 1.070 186 A CA -1.101 50.453 52.037 -0.805 0.000 0.768 186 A CB -0.726 17.508 19.000 -1.277 0.000 1.011 186 A HN 0.476 nan 8.150 nan 0.000 0.502 187 P HA 0.323 nan 4.420 nan 0.000 0.264 187 P C 0.515 177.378 177.300 -0.727 0.000 1.179 187 P CA 1.488 63.996 63.100 -0.987 0.000 0.763 187 P CB 0.487 31.266 31.700 -1.534 0.000 0.806 188 G N 0.601 109.014 108.800 -0.646 0.000 2.324 188 G HA2 0.387 4.347 3.960 -0.000 0.000 0.293 188 G HA3 0.387 4.347 3.960 -0.000 0.000 0.293 188 G C -0.825 174.043 174.900 -0.054 0.000 1.297 188 G CA -0.348 44.580 45.100 -0.287 0.000 0.853 188 G HN 0.580 nan 8.290 nan 0.000 0.535 189 T N -1.385 113.162 114.554 -0.012 0.000 2.816 189 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 189 T C 1.614 176.322 174.700 0.015 0.000 0.993 189 T CA 0.992 63.120 62.100 0.047 0.000 0.994 189 T CB 1.048 69.929 68.868 0.022 0.000 1.025 189 T HN 2.693 nan 8.240 nan 0.000 0.529 190 G N 0.844 109.657 108.800 0.022 0.000 2.591 190 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.298 190 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.298 190 G C 0.691 175.577 174.900 -0.023 0.000 1.195 190 G CA 0.486 45.579 45.100 -0.011 0.000 0.989 190 G HN 1.272 nan 8.290 nan 0.000 0.551 191 L N 2.984 124.144 121.223 -0.105 0.000 2.265 191 L HA 0.333 4.673 4.340 -0.000 0.000 0.215 191 L C 2.218 178.990 176.870 -0.163 0.000 1.117 191 L CA 2.088 56.799 54.840 -0.216 0.000 0.782 191 L CB -0.954 40.827 42.059 -0.463 0.000 0.914 191 L HN 1.203 nan 8.230 nan 0.000 0.441 192 G N -1.259 107.489 108.800 -0.086 0.000 2.391 192 G HA2 0.322 4.282 3.960 -0.000 0.000 0.234 192 G HA3 0.322 4.282 3.960 -0.000 0.000 0.234 192 G C 1.088 176.066 174.900 0.131 0.000 1.284 192 G CA 0.061 45.141 45.100 -0.034 0.000 0.873 192 G HN 0.841 nan 8.290 nan 0.000 0.549 193 G N 1.815 110.710 108.800 0.158 0.000 2.245 193 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 193 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 193 G C 0.322 175.396 174.900 0.290 0.000 0.985 193 G CA 0.636 45.966 45.100 0.383 0.000 0.625 193 G HN 0.809 nan 8.290 nan 0.000 0.536 194 D N 0.742 121.292 120.400 0.249 0.000 2.358 194 D HA 0.638 5.278 4.640 -0.000 0.000 0.244 194 D C 0.503 176.880 176.300 0.128 0.000 1.163 194 D CA 0.969 55.090 54.000 0.202 0.000 0.945 194 D CB 1.322 42.234 40.800 0.187 0.000 1.152 194 D HN 0.952 nan 8.370 nan 0.000 0.451 195 A N 1.174 124.028 122.820 0.057 0.000 2.381 195 A HA 0.542 4.862 4.320 -0.000 0.000 0.299 195 A C -1.248 176.292 177.584 -0.073 0.000 1.049 195 A CA -0.657 51.307 52.037 -0.122 0.000 0.715 195 A CB 0.757 19.699 19.000 -0.098 0.000 1.222 195 A HN 0.668 nan 8.150 nan 0.000 0.428 196 H N 0.574 119.491 119.070 -0.255 0.000 2.572 196 H HA 0.633 5.189 4.556 -0.000 0.000 0.359 196 H C -1.552 173.409 175.328 -0.612 0.000 1.134 196 H CA -0.620 55.299 56.048 -0.215 0.000 1.187 196 H CB 2.059 31.895 29.762 0.122 0.000 1.597 196 H HN 0.563 nan 8.280 nan 0.000 0.524 197 F N 0.667 120.428 119.950 -0.316 0.000 2.495 197 F HA 0.108 4.635 4.527 -0.000 0.000 0.327 197 F C 0.356 175.865 175.800 -0.485 0.000 1.103 197 F CA -0.964 56.722 58.000 -0.523 0.000 0.949 197 F CB 1.346 39.611 39.000 -1.226 0.000 1.142 197 F HN 0.514 nan 8.300 nan 0.000 0.457 198 D N 2.483 122.588 120.400 -0.492 0.000 2.342 198 D HA -0.033 4.607 4.640 -0.000 0.000 0.260 198 D C 1.054 177.477 176.300 0.205 0.000 1.278 198 D CA 0.345 53.904 54.000 -0.736 0.000 0.910 198 D CB 0.857 41.160 40.800 -0.827 0.000 1.079 198 D HN 0.610 nan 8.370 nan 0.000 0.496 199 E N 2.704 123.045 120.200 0.235 0.000 2.338 199 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 199 E C 0.772 177.520 176.600 0.246 0.000 1.007 199 E CA 0.900 57.544 56.400 0.407 0.000 0.849 199 E CB 0.118 29.991 29.700 0.288 0.000 0.774 199 E HN 0.410 nan 8.360 nan 0.000 0.506 200 D N 0.513 120.983 120.400 0.116 0.000 2.348 200 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 200 D C -0.000 176.269 176.300 -0.052 0.000 0.970 200 D CA 0.494 54.517 54.000 0.039 0.000 0.889 200 D CB 0.113 40.932 40.800 0.030 0.000 0.912 200 D HN 0.254 nan 8.370 nan 0.000 0.524 201 E N 1.030 121.160 120.200 -0.117 0.000 2.345 201 E HA 0.110 4.460 4.350 -0.000 0.000 0.259 201 E C 0.763 177.058 176.600 -0.508 0.000 1.117 201 E CA -0.351 55.779 56.400 -0.451 0.000 0.913 201 E CB 0.742 29.852 29.700 -0.984 0.000 1.057 201 E HN 0.096 nan 8.360 nan 0.000 0.432 202 R N 1.233 121.421 120.500 -0.519 0.000 2.391 202 R HA 0.241 4.581 4.340 -0.000 0.000 0.310 202 R C -0.925 175.134 176.300 -0.401 0.000 1.174 202 R CA -0.401 55.509 56.100 -0.317 0.000 1.118 202 R CB -0.897 29.288 30.300 -0.191 0.000 1.134 202 R HN 0.358 nan 8.270 nan 0.000 0.524 203 W N 1.627 122.928 121.300 0.002 0.000 2.218 203 W HA 0.364 5.024 4.660 -0.000 0.000 0.326 203 W C 0.805 177.338 176.519 0.024 0.000 1.276 203 W CA 0.167 57.535 57.345 0.037 0.000 1.210 203 W CB 1.298 30.766 29.460 0.014 0.000 1.143 203 W HN 0.441 nan 8.180 nan 0.000 0.563 204 T N 1.029 115.768 114.554 0.309 0.000 2.900 204 T HA 0.090 4.440 4.350 -0.000 0.000 0.303 204 T C 0.310 175.168 174.700 0.263 0.000 1.142 204 T CA -0.663 61.560 62.100 0.206 0.000 1.007 204 T CB 1.161 70.103 68.868 0.123 0.000 1.156 204 T HN 0.535 nan 8.240 nan 0.000 0.490 205 D N 0.856 121.374 120.400 0.196 0.000 2.340 205 D HA 0.253 4.893 4.640 -0.000 0.000 0.220 205 D C 1.405 177.815 176.300 0.184 0.000 1.039 205 D CA 0.963 55.086 54.000 0.206 0.000 0.866 205 D CB -0.058 40.831 40.800 0.149 0.000 0.913 205 D HN 1.060 nan 8.370 nan 0.000 0.523 206 G N 0.399 109.295 108.800 0.161 0.000 2.316 206 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.203 206 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.203 206 G C 0.840 175.798 174.900 0.096 0.000 0.999 206 G CA 0.282 45.465 45.100 0.139 0.000 0.649 206 G HN 0.615 nan 8.290 nan 0.000 0.489 207 S N 0.560 116.310 115.700 0.083 0.000 2.859 207 S HA 0.639 5.109 4.470 -0.000 0.000 0.245 207 S C 0.558 175.186 174.600 0.048 0.000 1.008 207 S CA -0.149 58.086 58.200 0.059 0.000 1.089 207 S CB 0.297 63.529 63.200 0.052 0.000 0.798 207 S HN 0.416 nan 8.310 nan 0.000 0.477 208 L N 1.888 123.119 121.223 0.014 0.000 2.375 208 L HA 0.839 5.179 4.340 -0.000 0.000 0.271 208 L C 0.825 177.687 176.870 -0.014 0.000 1.107 208 L CA 1.299 56.141 54.840 0.003 0.000 0.806 208 L CB 0.702 42.756 42.059 -0.007 0.000 1.146 208 L HN 0.600 nan 8.230 nan 0.000 0.447 209 G N 3.087 111.867 108.800 -0.033 0.000 2.302 209 G HA2 0.092 4.052 3.960 -0.000 0.000 0.276 209 G HA3 0.092 4.052 3.960 -0.000 0.000 0.276 209 G C -1.634 173.190 174.900 -0.127 0.000 1.316 209 G CA -0.955 44.083 45.100 -0.102 0.000 0.988 209 G HN 0.352 nan 8.290 nan 0.000 0.479 210 I N 2.015 122.431 120.570 -0.257 0.000 2.321 210 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 210 I C 0.313 176.484 176.117 0.090 0.000 0.998 210 I CA -0.994 60.114 61.300 -0.320 0.000 1.227 210 I CB 1.152 38.675 38.000 -0.794 0.000 1.368 210 I HN 0.547 nan 8.210 nan 0.000 0.466 211 N N 5.238 124.102 118.700 0.273 0.000 2.427 211 N HA -0.078 4.662 4.740 -0.000 0.000 0.269 211 N C 0.712 176.544 175.510 0.537 0.000 1.235 211 N CA 0.166 53.455 53.050 0.397 0.000 0.934 211 N CB 0.506 39.213 38.487 0.367 0.000 1.121 211 N HN 0.489 nan 8.380 nan 0.000 0.480 212 F N 4.937 125.138 119.950 0.419 0.000 2.234 212 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 212 F C 1.846 177.786 175.800 0.234 0.000 1.087 212 F CA 0.729 58.932 58.000 0.340 0.000 1.340 212 F CB -0.017 39.088 39.000 0.176 0.000 1.031 212 F HN 0.552 nan 8.300 nan 0.000 0.500 213 L N -0.344 121.004 121.223 0.208 0.000 2.017 213 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 213 L C 2.174 179.136 176.870 0.152 0.000 1.073 213 L CA 1.983 56.893 54.840 0.117 0.000 0.745 213 L CB -1.477 40.757 42.059 0.290 0.000 0.894 213 L HN 0.312 nan 8.230 nan 0.000 0.432 214 Y N 0.221 120.579 120.300 0.098 0.000 2.114 214 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 214 Y C 2.456 178.369 175.900 0.022 0.000 1.143 214 Y CA 2.196 60.185 58.100 -0.186 0.000 1.135 214 Y CB -0.628 37.639 38.460 -0.322 0.000 0.980 214 Y HN 0.271 nan 8.280 nan 0.000 0.499 215 A N 0.397 123.416 122.820 0.333 0.000 1.908 215 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 215 A C 2.398 180.089 177.584 0.179 0.000 1.181 215 A CA 2.158 54.399 52.037 0.340 0.000 0.627 215 A CB -1.569 17.777 19.000 0.577 0.000 0.818 215 A HN 0.624 nan 8.150 nan 0.000 0.445 216 A N -1.097 121.648 122.820 -0.125 0.000 1.933 216 A HA -0.066 4.253 4.320 -0.000 0.000 0.218 216 A C 2.295 179.881 177.584 0.002 0.000 1.175 216 A CA 2.254 54.195 52.037 -0.161 0.000 0.628 216 A CB -1.247 17.346 19.000 -0.679 0.000 0.814 216 A HN 0.449 nan 8.150 nan 0.000 0.444 217 T N -1.337 113.221 114.554 0.007 0.000 2.746 217 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 217 T C 1.842 176.698 174.700 0.259 0.000 1.039 217 T CA 1.876 64.068 62.100 0.154 0.000 1.142 217 T CB -0.448 68.454 68.868 0.057 0.000 0.866 217 T HN 0.801 nan 8.240 nan 0.000 0.444 218 H N 1.112 120.167 119.070 -0.024 0.000 2.293 218 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 218 H C 2.337 177.645 175.328 -0.032 0.000 1.082 218 H CA 1.657 57.697 56.048 -0.013 0.000 1.308 218 H CB 0.088 29.831 29.762 -0.032 0.000 1.375 218 H HN 0.101 nan 8.280 nan 0.000 0.495 219 E N 0.640 120.948 120.200 0.179 0.000 2.051 219 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 219 E C 2.526 179.121 176.600 -0.008 0.000 0.991 219 E CA 1.015 57.472 56.400 0.094 0.000 0.799 219 E CB -0.439 29.229 29.700 -0.053 0.000 0.748 219 E HN 0.549 nan 8.360 nan 0.000 0.449 220 L N 0.151 121.366 121.223 -0.013 0.000 2.275 220 L HA -0.039 4.300 4.340 -0.000 0.000 0.215 220 L C 2.333 179.010 176.870 -0.321 0.000 1.119 220 L CA 0.899 55.673 54.840 -0.109 0.000 0.790 220 L CB -0.618 41.378 42.059 -0.104 0.000 0.919 220 L HN 0.172 nan 8.230 nan 0.000 0.443 221 G N -0.913 107.646 108.800 -0.402 0.000 2.421 221 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 221 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 221 G C 1.383 175.970 174.900 -0.521 0.000 1.171 221 G CA 0.474 45.004 45.100 -0.950 0.000 0.775 221 G HN 0.327 nan 8.290 nan 0.000 0.543 222 H N 1.043 119.956 119.070 -0.262 0.000 2.319 222 H HA -0.041 4.514 4.556 -0.000 0.000 0.299 222 H C 3.049 178.373 175.328 -0.008 0.000 1.092 222 H CA 1.503 57.513 56.048 -0.064 0.000 1.302 222 H CB -0.559 29.159 29.762 -0.073 0.000 1.373 222 H HN 0.281 nan 8.280 nan 0.000 0.497 223 S N 0.480 116.223 115.700 0.071 0.000 2.420 223 S HA -0.113 4.357 4.470 -0.000 0.000 0.237 223 S C 1.993 176.759 174.600 0.277 0.000 1.023 223 S CA 0.733 59.017 58.200 0.141 0.000 0.991 223 S CB -0.103 63.166 63.200 0.115 0.000 0.792 223 S HN 0.112 nan 8.310 nan 0.000 0.488 224 L N -0.027 121.277 121.223 0.134 0.000 2.509 224 L HA 0.298 4.638 4.340 -0.000 0.000 0.222 224 L C 1.751 178.719 176.870 0.163 0.000 1.123 224 L CA 1.004 55.992 54.840 0.248 0.000 0.856 224 L CB -0.710 41.345 42.059 -0.007 0.000 0.985 224 L HN 0.461 nan 8.230 nan 0.000 0.456 225 G N -2.197 106.669 108.800 0.110 0.000 2.175 225 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.182 225 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.182 225 G C 0.353 175.343 174.900 0.150 0.000 1.003 225 G CA -0.374 44.855 45.100 0.216 0.000 0.666 225 G HN 0.033 nan 8.290 nan 0.000 0.506 226 M N 1.393 120.959 119.600 -0.057 0.000 2.233 226 M HA 0.525 5.004 4.480 -0.000 0.000 0.350 226 M C 1.201 177.215 176.300 -0.477 0.000 1.176 226 M CA 0.205 55.346 55.300 -0.265 0.000 1.150 226 M CB 0.560 32.927 32.600 -0.388 0.000 1.530 226 M HN 0.279 nan 8.290 nan 0.000 0.459 227 G N 1.619 110.100 108.800 -0.533 0.000 2.671 227 G HA2 0.427 4.387 3.960 -0.000 0.000 0.275 227 G HA3 0.427 4.387 3.960 -0.000 0.000 0.275 227 G C -0.825 173.917 174.900 -0.264 0.000 1.368 227 G CA -0.603 44.104 45.100 -0.655 0.000 1.044 227 G HN 0.756 nan 8.290 nan 0.000 0.543 228 H N -1.009 117.989 119.070 -0.121 0.000 2.562 228 H HA 0.447 5.003 4.556 -0.000 0.000 0.352 228 H C 0.149 175.470 175.328 -0.013 0.000 1.125 228 H CA -0.136 55.886 56.048 -0.042 0.000 1.379 228 H CB 1.513 31.257 29.762 -0.030 0.000 1.464 228 H HN 0.387 nan 8.280 nan 0.000 0.563 229 S N 0.366 116.181 115.700 0.191 0.000 2.690 229 S HA 0.146 4.616 4.470 -0.000 0.000 0.291 229 S C 0.770 175.498 174.600 0.212 0.000 1.138 229 S CA -0.756 57.557 58.200 0.190 0.000 1.013 229 S CB 1.143 64.489 63.200 0.244 0.000 1.053 229 S HN 0.676 nan 8.310 nan 0.000 0.539 230 S N 1.153 116.974 115.700 0.203 0.000 2.503 230 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 230 S C 0.163 174.949 174.600 0.310 0.000 0.999 230 S CA -0.202 58.144 58.200 0.244 0.000 0.914 230 S CB -0.131 63.139 63.200 0.117 0.000 0.782 230 S HN 0.787 nan 8.310 nan 0.000 0.520 231 D N 2.746 123.281 120.400 0.225 0.000 2.338 231 D HA 0.172 4.812 4.640 -0.000 0.000 0.255 231 D C -1.954 174.274 176.300 -0.120 0.000 1.237 231 D CA -2.170 51.872 54.000 0.070 0.000 0.883 231 D CB 1.295 42.144 40.800 0.080 0.000 1.087 231 D HN -0.010 nan 8.370 nan 0.000 0.485 232 P HA -0.067 nan 4.420 nan 0.000 0.221 232 P C 0.289 177.307 177.300 -0.469 0.000 1.145 232 P CA 1.026 63.531 63.100 -0.992 0.000 0.795 232 P CB 0.219 31.520 31.700 -0.666 0.000 0.775 233 N N -0.944 117.633 118.700 -0.205 0.000 2.463 233 N HA 0.108 4.847 4.740 -0.000 0.000 0.181 233 N C 0.566 176.089 175.510 0.022 0.000 1.078 233 N CA -0.132 52.873 53.050 -0.075 0.000 0.902 233 N CB -0.127 38.337 38.487 -0.038 0.000 0.970 233 N HN 0.086 nan 8.380 nan 0.000 0.451 234 A N 0.111 122.970 122.820 0.065 0.000 2.351 234 A HA 0.235 4.555 4.320 -0.000 0.000 0.257 234 A C 1.408 179.120 177.584 0.213 0.000 1.087 234 A CA -0.482 51.642 52.037 0.145 0.000 0.798 234 A CB 0.548 19.657 19.000 0.182 0.000 1.033 234 A HN -0.005 nan 8.150 nan 0.000 0.488 235 V N 1.810 121.829 119.914 0.175 0.000 2.407 235 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 235 V C 1.884 178.142 176.094 0.274 0.000 1.055 235 V CA 1.558 63.941 62.300 0.138 0.000 1.049 235 V CB -0.582 31.220 31.823 -0.035 0.000 0.662 235 V HN 0.815 nan 8.190 nan 0.000 0.455 236 M N -0.952 118.792 119.600 0.240 0.000 2.691 236 M HA 0.126 4.606 4.480 -0.000 0.000 0.227 236 M C 0.448 176.953 176.300 0.341 0.000 1.120 236 M CA -0.388 55.021 55.300 0.183 0.000 1.034 236 M CB -1.431 31.219 32.600 0.083 0.000 1.675 236 M HN 0.351 nan 8.290 nan 0.000 0.514 237 Y N 3.408 123.835 120.300 0.211 0.000 2.480 237 Y HA 0.079 4.629 4.550 -0.000 0.000 0.338 237 Y C -1.213 174.708 175.900 0.034 0.000 1.220 237 Y CA -1.316 56.842 58.100 0.097 0.000 1.430 237 Y CB 0.529 39.031 38.460 0.070 0.000 1.311 237 Y HN 0.079 nan 8.280 nan 0.000 0.575 238 P HA -0.100 nan 4.420 nan 0.000 0.220 238 P C -0.069 177.063 177.300 -0.279 0.000 1.148 238 P CA 1.298 63.967 63.100 -0.719 0.000 0.803 238 P CB -0.064 31.112 31.700 -0.873 0.000 0.782 239 T N -3.530 110.942 114.554 -0.135 0.000 2.943 239 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 239 T C -0.695 174.096 174.700 0.151 0.000 1.015 239 T CA -0.860 61.270 62.100 0.049 0.000 1.042 239 T CB 1.243 70.161 68.868 0.083 0.000 1.055 239 T HN -0.102 nan 8.240 nan 0.000 0.500 240 Y N 0.431 120.724 120.300 -0.011 0.000 2.301 240 Y HA 0.485 5.035 4.550 -0.000 0.000 0.325 240 Y C 1.316 177.153 175.900 -0.106 0.000 1.203 240 Y CA 0.881 58.943 58.100 -0.064 0.000 1.255 240 Y CB 0.654 39.072 38.460 -0.069 0.000 1.232 240 Y HN 1.182 nan 8.280 nan 0.000 0.501 241 G N 3.689 111.947 108.800 -0.904 0.000 2.176 241 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.232 241 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.232 241 G C 0.930 175.624 174.900 -0.343 0.000 0.986 241 G CA 0.337 45.087 45.100 -0.583 0.000 0.643 241 G HN 0.636 nan 8.290 nan 0.000 0.522 242 N N 1.054 119.590 118.700 -0.273 0.000 2.084 242 N HA -0.036 4.704 4.740 -0.000 0.000 0.190 242 N C 1.949 177.346 175.510 -0.188 0.000 1.030 242 N CA 1.887 54.823 53.050 -0.191 0.000 0.849 242 N CB -0.339 38.036 38.487 -0.187 0.000 1.012 242 N HN 0.654 nan 8.380 nan 0.000 0.423 243 G N -0.226 108.443 108.800 -0.218 0.000 3.329 243 G HA2 0.075 4.035 3.960 -0.000 0.000 0.180 243 G HA3 0.075 4.035 3.960 -0.000 0.000 0.180 243 G C -0.831 173.960 174.900 -0.182 0.000 1.640 243 G CA 0.077 45.085 45.100 -0.153 0.000 1.018 243 G HN 0.142 nan 8.290 nan 0.000 0.581 244 D N -0.551 119.767 120.400 -0.137 0.000 2.469 244 D HA 0.422 5.062 4.640 -0.000 0.000 0.251 244 D C -1.882 174.348 176.300 -0.116 0.000 1.173 244 D CA -1.987 51.947 54.000 -0.111 0.000 0.882 244 D CB 2.066 42.857 40.800 -0.015 0.000 1.129 244 D HN -0.117 nan 8.370 nan 0.000 0.549 245 P HA -0.091 nan 4.420 nan 0.000 0.219 245 P C 0.674 178.056 177.300 0.137 0.000 1.146 245 P CA 0.974 63.901 63.100 -0.288 0.000 0.808 245 P CB 0.446 31.965 31.700 -0.303 0.000 0.779 246 Q N -1.799 118.084 119.800 0.139 0.000 2.360 246 Q HA 0.118 4.457 4.340 -0.000 0.000 0.202 246 Q C 0.048 176.168 176.000 0.199 0.000 0.915 246 Q CA 0.327 56.245 55.803 0.192 0.000 0.943 246 Q CB -0.185 28.618 28.738 0.108 0.000 1.064 246 Q HN 0.097 nan 8.270 nan 0.000 0.511 247 N N 0.320 119.162 118.700 0.237 0.000 2.701 247 N HA 0.252 4.992 4.740 -0.000 0.000 0.258 247 N C -1.736 173.911 175.510 0.228 0.000 1.262 247 N CA -0.568 52.568 53.050 0.144 0.000 0.780 247 N CB 0.306 38.835 38.487 0.070 0.000 1.380 247 N HN 0.016 nan 8.380 nan 0.000 0.548 248 F N -0.441 119.531 119.950 0.036 0.000 2.779 248 F HA 0.977 5.504 4.527 -0.000 0.000 0.316 248 F C -0.921 174.882 175.800 0.006 0.000 1.164 248 F CA -0.733 57.294 58.000 0.045 0.000 0.924 248 F CB 0.276 39.367 39.000 0.152 0.000 1.348 248 F HN 0.372 nan 8.300 nan 0.000 0.467 249 K N 0.800 121.124 120.400 -0.126 0.000 2.578 249 K HA 0.725 5.045 4.320 -0.000 0.000 0.287 249 K C -1.963 174.603 176.600 -0.057 0.000 1.010 249 K CA -0.754 55.373 56.287 -0.268 0.000 0.889 249 K CB 0.822 33.205 32.500 -0.195 0.000 1.514 249 K HN 0.832 nan 8.250 nan 0.000 0.424 250 L N 2.297 123.410 121.223 -0.184 0.000 2.485 250 L HA 0.323 4.662 4.340 -0.000 0.000 0.275 250 L C 1.492 178.311 176.870 -0.085 0.000 1.207 250 L CA 0.151 54.870 54.840 -0.201 0.000 0.855 250 L CB 0.775 42.597 42.059 -0.394 0.000 1.114 250 L HN 0.981 nan 8.230 nan 0.000 0.485 251 S N 2.327 118.010 115.700 -0.029 0.000 2.669 251 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 251 S C 0.809 175.413 174.600 0.007 0.000 1.225 251 S CA -0.582 57.623 58.200 0.009 0.000 0.991 251 S CB 0.924 64.152 63.200 0.046 0.000 0.987 251 S HN 0.554 nan 8.310 nan 0.000 0.552 252 Q N 0.557 120.370 119.800 0.021 0.000 2.181 252 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 252 Q C 1.572 177.609 176.000 0.060 0.000 0.980 252 Q CA 2.026 57.846 55.803 0.029 0.000 0.862 252 Q CB -0.772 27.986 28.738 0.034 0.000 0.905 252 Q HN 0.958 nan 8.270 nan 0.000 0.429 253 D N 0.467 120.922 120.400 0.091 0.000 2.117 253 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 253 D C 1.219 177.610 176.300 0.152 0.000 0.987 253 D CA 1.262 55.361 54.000 0.164 0.000 0.829 253 D CB 0.138 41.041 40.800 0.171 0.000 0.961 253 D HN 0.150 nan 8.370 nan 0.000 0.460 254 D N -0.127 120.345 120.400 0.119 0.000 2.117 254 D HA -0.117 4.522 4.640 -0.000 0.000 0.198 254 D C 2.336 178.715 176.300 0.132 0.000 0.982 254 D CA 0.710 54.806 54.000 0.160 0.000 0.828 254 D CB -0.115 40.727 40.800 0.070 0.000 0.967 254 D HN 0.385 nan 8.370 nan 0.000 0.464 255 I N 0.951 121.543 120.570 0.037 0.000 2.179 255 I HA -0.216 3.953 4.170 -0.000 0.000 0.242 255 I C 2.526 178.635 176.117 -0.014 0.000 1.088 255 I CA 0.842 62.159 61.300 0.028 0.000 1.357 255 I CB -0.174 37.823 38.000 -0.005 0.000 1.051 255 I HN -0.152 nan 8.210 nan 0.000 0.409 256 K N 1.204 121.576 120.400 -0.047 0.000 2.074 256 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 256 K C 2.056 178.384 176.600 -0.453 0.000 1.048 256 K CA 1.781 57.996 56.287 -0.119 0.000 0.926 256 K CB -0.864 31.654 32.500 0.030 0.000 0.713 256 K HN 0.455 nan 8.250 nan 0.000 0.444 257 G N 0.911 109.257 108.800 -0.757 0.000 2.404 257 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 257 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 257 G C 1.632 176.287 174.900 -0.408 0.000 1.174 257 G CA 0.645 45.036 45.100 -1.181 0.000 0.780 257 G HN 0.289 nan 8.290 nan 0.000 0.537 258 I N 0.656 121.180 120.570 -0.077 0.000 2.226 258 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 258 I C 2.855 179.044 176.117 0.121 0.000 1.100 258 I CA 1.380 62.747 61.300 0.113 0.000 1.374 258 I CB -0.212 38.010 38.000 0.370 0.000 1.057 258 I HN 0.241 nan 8.210 nan 0.000 0.413 259 Q N 0.150 119.979 119.800 0.049 0.000 2.167 259 Q HA -0.202 4.137 4.340 -0.000 0.000 0.202 259 Q C 2.384 178.387 176.000 0.005 0.000 0.970 259 Q CA 1.876 57.710 55.803 0.052 0.000 0.855 259 Q CB -0.330 28.424 28.738 0.027 0.000 0.911 259 Q HN 0.637 nan 8.270 nan 0.000 0.438 260 K N 0.867 121.218 120.400 -0.083 0.000 2.057 260 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 260 K C 1.798 178.354 176.600 -0.072 0.000 1.049 260 K CA 1.272 57.520 56.287 -0.065 0.000 0.931 260 K CB -0.851 31.607 32.500 -0.070 0.000 0.714 260 K HN 0.079 nan 8.250 nan 0.000 0.440 261 L N -0.825 120.324 121.223 -0.122 0.000 2.072 261 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 261 L C 1.646 178.318 176.870 -0.331 0.000 1.079 261 L CA 1.796 56.472 54.840 -0.274 0.000 0.752 261 L CB -0.232 41.600 42.059 -0.379 0.000 0.906 261 L HN 0.544 nan 8.230 nan 0.000 0.436 262 Y N -0.899 119.394 120.300 -0.011 0.000 2.500 262 Y HA 0.553 5.103 4.550 -0.000 0.000 0.246 262 Y C 1.163 177.059 175.900 -0.007 0.000 1.146 262 Y CA -0.058 58.040 58.100 -0.002 0.000 1.230 262 Y CB -0.042 38.424 38.460 0.010 0.000 1.214 262 Y HN 0.152 nan 8.280 nan 0.000 0.526 263 G N 1.278 110.152 108.800 0.125 0.000 2.787 263 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.685 263 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.685 263 G C -0.579 174.364 174.900 0.073 0.000 1.437 263 G CA -0.948 44.197 45.100 0.075 0.000 0.872 263 G HN 0.098 nan 8.290 nan 0.000 0.566 264 K N 0.487 120.914 120.400 0.045 0.000 2.126 264 K HA 0.780 5.100 4.320 -0.000 0.000 0.257 264 K C 0.852 177.466 176.600 0.024 0.000 1.007 264 K CA 0.351 56.660 56.287 0.036 0.000 0.928 264 K CB 1.048 33.564 32.500 0.027 0.000 1.013 264 K HN 1.104 nan 8.250 nan 0.000 0.473 265 R N 0.000 120.512 120.500 0.020 0.000 2.786 265 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 265 R CA 0.000 56.107 56.100 0.012 0.000 0.921 265 R CB 0.000 30.302 30.300 0.003 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535