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 1cyw_1_A DATA FIRST_RESID 125 DATA SEQUENCE KPITIEVVSM DWKWFFIYPE QGIATVNEIA FPANTPVYFK VTSNSVMNSF DATA SEQUENCE FIPRLGSQIY AMAGMQTRLH LIANEPGTYD GISASYSGPG FSGMKFKAIA DATA SEQUENCE TPDRAAFDQW VAKAKQSPNT MSDMAAFEKL AAPSEYNQVE YFSNVKPDLF DATA SEQUENCE ADVINKFMA 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 125 K HA 0.000 nan 4.320 nan 0.000 0.191 125 K C 0.000 176.518 176.600 -0.136 0.000 0.988 125 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 125 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 126 P HA 0.582 nan 4.420 nan 0.000 0.279 126 P C -0.722 176.379 177.300 -0.332 0.000 1.239 126 P CA -0.240 62.605 63.100 -0.426 0.000 0.789 126 P CB 0.839 32.178 31.700 -0.602 0.000 0.933 127 I N 1.748 122.069 120.570 -0.414 0.000 2.377 127 I HA 0.270 4.405 4.170 -0.058 0.000 0.293 127 I C 0.284 176.191 176.117 -0.349 0.000 0.987 127 I CA 0.120 61.250 61.300 -0.284 0.000 1.185 127 I CB 1.536 39.347 38.000 -0.315 0.000 1.341 127 I HN 0.191 nan 8.210 nan 0.000 0.455 128 T N 7.093 121.518 114.554 -0.215 0.000 2.771 128 T HA 0.671 4.986 4.350 -0.058 0.000 0.281 128 T C -0.231 174.247 174.700 -0.369 0.000 0.982 128 T CA -0.298 61.664 62.100 -0.230 0.000 0.978 128 T CB 0.658 69.469 68.868 -0.095 0.000 0.930 128 T HN 0.243 nan 8.240 nan 0.000 0.447 129 I N 2.659 122.930 120.570 -0.498 0.000 2.533 129 I HA 0.354 4.489 4.170 -0.058 0.000 0.290 129 I C -0.144 175.756 176.117 -0.361 0.000 1.056 129 I CA -0.839 60.126 61.300 -0.558 0.000 1.057 129 I CB 2.464 40.061 38.000 -0.672 0.000 1.240 129 I HN 0.515 nan 8.210 nan 0.000 0.423 130 E N 5.152 125.141 120.200 -0.351 0.000 2.156 130 E HA 0.512 4.827 4.350 -0.058 0.000 0.279 130 E C -1.178 175.317 176.600 -0.174 0.000 0.965 130 E CA -0.622 55.471 56.400 -0.512 0.000 0.789 130 E CB 2.439 31.695 29.700 -0.740 0.000 1.098 130 E HN 0.242 nan 8.360 nan 0.000 0.397 131 V N 3.060 122.922 119.914 -0.086 0.000 2.581 131 V HA 0.472 4.558 4.120 -0.058 0.000 0.303 131 V C -0.376 175.847 176.094 0.216 0.000 1.041 131 V CA -0.869 61.421 62.300 -0.017 0.000 0.907 131 V CB 1.803 33.472 31.823 -0.257 0.000 0.994 131 V HN 0.392 nan 8.190 nan 0.000 0.442 132 V N 2.888 122.910 119.914 0.179 0.000 2.532 132 V HA 0.347 4.432 4.120 -0.058 0.000 0.294 132 V C 0.046 176.177 176.094 0.062 0.000 1.036 132 V CA -0.499 61.946 62.300 0.241 0.000 0.876 132 V CB 2.039 34.138 31.823 0.460 0.000 1.012 132 V HN 0.991 nan 8.190 nan 0.000 0.432 133 S N 6.307 121.944 115.700 -0.105 0.000 2.405 133 S HA 0.654 5.089 4.470 -0.058 0.000 0.291 133 S C -0.139 174.272 174.600 -0.314 0.000 1.137 133 S CA -0.567 57.329 58.200 -0.507 0.000 1.061 133 S CB 0.278 62.948 63.200 -0.883 0.000 1.001 133 S HN 0.597 nan 8.310 nan 0.000 0.507 134 M N 1.852 121.270 119.600 -0.304 0.000 2.363 134 M HA 0.326 4.772 4.480 -0.058 0.000 0.280 134 M C -0.002 176.077 176.300 -0.370 0.000 1.182 134 M CA -0.783 54.354 55.300 -0.272 0.000 0.974 134 M CB 0.308 32.747 32.600 -0.268 0.000 1.452 134 M HN 0.447 nan 8.290 nan 0.000 0.507 135 D N 1.350 121.447 120.400 -0.505 0.000 2.367 135 D HA -0.006 4.600 4.640 -0.058 0.000 0.255 135 D C -0.587 175.149 176.300 -0.940 0.000 1.300 135 D CA 0.829 54.246 54.000 -0.973 0.000 0.959 135 D CB -0.040 39.968 40.800 -1.320 0.000 1.064 135 D HN 0.461 nan 8.370 nan 0.000 0.509 136 W N 1.348 122.492 121.300 -0.260 0.000 2.482 136 W HA -0.223 4.400 4.660 -0.063 0.000 0.297 136 W C 0.547 176.982 176.519 -0.139 0.000 1.163 136 W CA -0.176 57.024 57.345 -0.242 0.000 0.540 136 W CB -2.493 26.789 29.460 -0.297 0.000 2.214 136 W HN 0.412 nan 8.180 nan 0.000 1.204 137 K N -1.432 118.961 120.400 -0.011 0.000 2.607 137 K HA 0.535 4.820 4.320 -0.058 0.000 0.287 137 K C -1.120 175.416 176.600 -0.107 0.000 0.996 137 K CA -0.741 55.588 56.287 0.069 0.000 0.876 137 K CB 1.080 33.657 32.500 0.128 0.000 1.496 137 K HN -0.122 nan 8.250 nan 0.000 0.415 138 W N 1.547 122.929 121.300 0.137 0.000 2.573 138 W HA 0.541 5.165 4.660 -0.061 0.000 0.326 138 W C -0.815 175.612 176.519 -0.153 0.000 1.049 138 W CA -0.628 56.660 57.345 -0.095 0.000 1.220 138 W CB 1.360 30.713 29.460 -0.177 0.000 1.373 138 W HN 0.411 nan 8.180 nan 0.000 0.507 139 F N 3.977 123.763 119.950 -0.273 0.000 2.482 139 F HA 0.692 5.183 4.527 -0.060 0.000 0.331 139 F C -1.534 174.082 175.800 -0.306 0.000 1.115 139 F CA -1.800 56.122 58.000 -0.130 0.000 0.955 139 F CB 0.649 39.609 39.000 -0.066 0.000 1.136 139 F HN 0.137 nan 8.300 nan 0.000 0.452 140 F N 6.401 126.160 119.950 -0.317 0.000 2.540 140 F HA 0.655 5.150 4.527 -0.055 0.000 0.317 140 F C -0.614 174.994 175.800 -0.320 0.000 1.104 140 F CA -0.888 57.006 58.000 -0.177 0.000 0.913 140 F CB 1.809 40.889 39.000 0.132 0.000 1.170 140 F HN 0.192 nan 8.300 nan 0.000 0.450 141 I N 2.501 123.048 120.570 -0.038 0.000 2.509 141 I HA 0.290 4.426 4.170 -0.058 0.000 0.293 141 I C -1.373 174.756 176.117 0.019 0.000 1.020 141 I CA -0.869 60.446 61.300 0.026 0.000 1.088 141 I CB 1.972 39.994 38.000 0.036 0.000 1.267 141 I HN 0.493 nan 8.210 nan 0.000 0.430 142 Y N 7.163 127.527 120.300 0.106 0.000 2.931 142 Y HA 0.257 4.773 4.550 -0.055 0.000 0.330 142 Y C -1.519 174.434 175.900 0.088 0.000 1.115 142 Y CA -2.046 56.129 58.100 0.123 0.000 1.283 142 Y CB 0.278 38.865 38.460 0.212 0.000 1.215 142 Y HN 0.427 nan 8.280 nan 0.000 0.534 143 P HA -0.239 nan 4.420 nan 0.000 0.216 143 P C 0.803 178.169 177.300 0.111 0.000 1.157 143 P CA 1.724 64.880 63.100 0.092 0.000 0.880 143 P CB 0.691 32.406 31.700 0.025 0.000 0.791 144 E N -0.658 119.616 120.200 0.124 0.000 2.158 144 E HA -0.116 4.200 4.350 -0.058 0.000 0.191 144 E C 2.200 178.875 176.600 0.126 0.000 0.982 144 E CA 0.993 57.461 56.400 0.114 0.000 0.823 144 E CB -0.577 29.186 29.700 0.106 0.000 0.766 144 E HN 0.251 nan 8.360 nan 0.000 0.468 145 Q N -1.266 118.645 119.800 0.185 0.000 2.354 145 Q HA 0.228 4.533 4.340 -0.058 0.000 0.203 145 Q C 1.122 177.174 176.000 0.087 0.000 0.933 145 Q CA 0.898 56.775 55.803 0.124 0.000 0.901 145 Q CB 0.607 29.424 28.738 0.131 0.000 1.007 145 Q HN 0.319 nan 8.270 nan 0.000 0.495 146 G N 0.365 109.243 108.800 0.130 0.000 2.157 146 G HA2 -0.242 3.683 3.960 -0.058 0.000 0.248 146 G HA3 -0.242 3.683 3.960 -0.058 0.000 0.248 146 G C 0.201 175.174 174.900 0.122 0.000 0.979 146 G CA 0.406 45.571 45.100 0.109 0.000 0.650 146 G HN 0.394 nan 8.290 nan 0.000 0.529 147 I N -2.218 118.441 120.570 0.148 0.000 3.100 147 I HA 0.977 5.113 4.170 -0.058 0.000 0.312 147 I C 0.202 176.484 176.117 0.275 0.000 1.063 147 I CA -1.103 60.288 61.300 0.151 0.000 1.031 147 I CB 2.184 40.170 38.000 -0.023 0.000 1.243 147 I HN 0.701 nan 8.210 nan 0.000 0.483 148 A N 1.056 124.064 122.820 0.314 0.000 2.587 148 A HA 0.885 5.170 4.320 -0.058 0.000 0.293 148 A C -0.543 177.324 177.584 0.471 0.000 1.087 148 A CA -0.120 52.095 52.037 0.297 0.000 0.692 148 A CB 1.661 20.753 19.000 0.153 0.000 1.291 148 A HN 1.025 nan 8.150 nan 0.000 0.407 149 T N -2.400 112.412 114.554 0.431 0.000 2.787 149 T HA 0.750 5.065 4.350 -0.058 0.000 0.297 149 T C -1.274 173.771 174.700 0.575 0.000 1.221 149 T CA -0.649 61.773 62.100 0.536 0.000 1.006 149 T CB 1.168 70.400 68.868 0.607 0.000 1.328 149 T HN 1.240 nan 8.240 nan 0.000 0.509 150 V N 2.136 122.372 119.914 0.537 0.000 2.588 150 V HA 0.502 4.587 4.120 -0.058 0.000 0.304 150 V C -0.167 176.260 176.094 0.556 0.000 1.042 150 V CA -0.941 61.698 62.300 0.565 0.000 0.877 150 V CB 1.251 33.345 31.823 0.452 0.000 0.996 150 V HN 1.070 nan 8.190 nan 0.000 0.425 151 N N 2.521 121.672 118.700 0.752 0.000 2.693 151 N HA -0.208 4.497 4.740 -0.058 0.000 0.249 151 N C -0.103 175.770 175.510 0.605 0.000 1.119 151 N CA 1.690 55.190 53.050 0.749 0.000 0.717 151 N CB -0.505 38.299 38.487 0.529 0.000 1.071 151 N HN 0.990 nan 8.380 nan 0.000 0.555 152 E N -0.086 120.436 120.200 0.538 0.000 2.481 152 E HA 0.394 4.709 4.350 -0.058 0.000 0.301 152 E C -1.164 175.582 176.600 0.243 0.000 0.948 152 E CA -0.621 55.988 56.400 0.349 0.000 0.804 152 E CB 1.182 31.119 29.700 0.396 0.000 1.265 152 E HN 0.269 nan 8.360 nan 0.000 0.406 153 I N 0.297 120.884 120.570 0.029 0.000 2.785 153 I HA 0.986 5.121 4.170 -0.058 0.000 0.302 153 I C -0.804 175.088 176.117 -0.374 0.000 1.069 153 I CA -0.979 60.309 61.300 -0.020 0.000 1.045 153 I CB 2.193 40.162 38.000 -0.053 0.000 1.236 153 I HN 0.506 nan 8.210 nan 0.000 0.429 154 A N 3.655 126.006 122.820 -0.783 0.000 2.515 154 A HA 0.990 5.276 4.320 -0.058 0.000 0.296 154 A C -1.238 175.976 177.584 -0.615 0.000 1.094 154 A CA -0.569 50.814 52.037 -1.090 0.000 0.718 154 A CB 1.614 19.497 19.000 -1.862 0.000 1.307 154 A HN 0.981 nan 8.150 nan 0.000 0.408 155 F N -2.446 117.196 119.950 -0.514 0.000 2.725 155 F HA 0.668 5.160 4.527 -0.057 0.000 0.309 155 F C -3.455 172.099 175.800 -0.410 0.000 1.132 155 F CA -2.308 55.287 58.000 -0.675 0.000 0.957 155 F CB 0.808 39.507 39.000 -0.502 0.000 1.286 155 F HN 0.255 nan 8.300 nan 0.000 0.440 156 P HA 0.393 nan 4.420 nan 0.000 0.275 156 P C -0.434 176.888 177.300 0.037 0.000 1.227 156 P CA 0.023 63.094 63.100 -0.049 0.000 0.781 156 P CB 1.049 32.750 31.700 0.002 0.000 0.906 157 A N 2.895 125.732 122.820 0.029 0.000 2.409 157 A HA 0.095 4.381 4.320 -0.058 0.000 0.246 157 A C 0.831 178.434 177.584 0.031 0.000 1.099 157 A CA -0.064 52.009 52.037 0.061 0.000 0.789 157 A CB -0.760 18.267 19.000 0.045 0.000 1.053 157 A HN 0.741 nan 8.150 nan 0.000 0.503 158 N N -1.045 117.669 118.700 0.022 0.000 2.696 158 N HA -0.147 4.558 4.740 -0.058 0.000 0.249 158 N C -0.431 175.062 175.510 -0.027 0.000 1.090 158 N CA 1.670 54.719 53.050 -0.002 0.000 0.716 158 N CB -1.331 37.157 38.487 0.001 0.000 1.020 158 N HN 0.701 nan 8.380 nan 0.000 0.548 159 T N 0.437 114.964 114.554 -0.046 0.000 2.893 159 T HA 0.436 4.752 4.350 -0.058 0.000 0.291 159 T C -2.660 171.928 174.700 -0.187 0.000 1.028 159 T CA -1.190 60.846 62.100 -0.107 0.000 0.995 159 T CB 2.829 71.632 68.868 -0.108 0.000 1.051 159 T HN -0.212 nan 8.240 nan 0.000 0.470 160 P HA 0.323 nan 4.420 nan 0.000 0.275 160 P C -0.970 175.967 177.300 -0.605 0.000 1.276 160 P CA -0.320 62.540 63.100 -0.400 0.000 0.782 160 P CB 0.328 31.734 31.700 -0.489 0.000 0.851 161 V N 5.865 125.465 119.914 -0.525 0.000 2.427 161 V HA 0.246 4.332 4.120 -0.058 0.000 0.286 161 V C -0.432 175.388 176.094 -0.457 0.000 1.034 161 V CA -0.383 61.507 62.300 -0.684 0.000 0.893 161 V CB 0.633 31.860 31.823 -0.993 0.000 0.982 161 V HN 0.360 nan 8.190 nan 0.000 0.452 162 Y N 4.573 124.502 120.300 -0.619 0.000 2.402 162 Y HA 0.550 5.067 4.550 -0.056 0.000 0.332 162 Y C -0.257 175.369 175.900 -0.456 0.000 0.960 162 Y CA -1.898 55.943 58.100 -0.430 0.000 1.228 162 Y CB 0.927 39.161 38.460 -0.376 0.000 1.120 162 Y HN 0.481 nan 8.280 nan 0.000 0.491 163 F N 2.962 122.930 119.950 0.031 0.000 2.404 163 F HA 0.458 4.951 4.527 -0.056 0.000 0.345 163 F C 0.481 176.198 175.800 -0.138 0.000 1.110 163 F CA -0.696 57.231 58.000 -0.121 0.000 1.130 163 F CB 1.082 39.984 39.000 -0.164 0.000 1.129 163 F HN 0.090 nan 8.300 nan 0.000 0.500 164 K N 3.453 123.805 120.400 -0.079 0.000 2.307 164 K HA 0.631 4.917 4.320 -0.058 0.000 0.263 164 K C -1.211 175.349 176.600 -0.068 0.000 0.973 164 K CA -0.652 55.558 56.287 -0.128 0.000 0.846 164 K CB 2.156 34.405 32.500 -0.418 0.000 1.100 164 K HN 0.356 nan 8.250 nan 0.000 0.438 165 V N 1.758 121.740 119.914 0.113 0.000 2.628 165 V HA 0.537 4.622 4.120 -0.058 0.000 0.306 165 V C -0.027 176.206 176.094 0.231 0.000 1.045 165 V CA -0.676 61.700 62.300 0.127 0.000 0.905 165 V CB 1.879 33.663 31.823 -0.065 0.000 0.997 165 V HN 0.838 nan 8.190 nan 0.000 0.436 166 T N 1.851 116.542 114.554 0.228 0.000 2.802 166 T HA 0.535 4.850 4.350 -0.058 0.000 0.311 166 T C -1.144 173.585 174.700 0.049 0.000 1.405 166 T CA -0.240 61.894 62.100 0.057 0.000 1.016 166 T CB 2.061 70.830 68.868 -0.166 0.000 1.352 166 T HN 0.809 nan 8.240 nan 0.000 0.498 167 S N 1.048 116.727 115.700 -0.035 0.000 2.621 167 S HA 0.552 4.987 4.470 -0.058 0.000 0.302 167 S C 0.093 174.606 174.600 -0.145 0.000 1.093 167 S CA -0.603 57.555 58.200 -0.070 0.000 1.017 167 S CB 1.176 64.333 63.200 -0.072 0.000 1.077 167 S HN 0.736 nan 8.310 nan 0.000 0.517 168 N N 1.603 120.241 118.700 -0.104 0.000 2.241 168 N HA 0.224 4.929 4.740 -0.058 0.000 0.238 168 N C -0.267 175.187 175.510 -0.092 0.000 1.244 168 N CA 0.021 53.059 53.050 -0.019 0.000 0.880 168 N CB 0.646 39.238 38.487 0.175 0.000 1.179 168 N HN 0.445 nan 8.380 nan 0.000 0.513 169 S N -1.010 114.576 115.700 -0.190 0.000 3.497 169 S HA 0.332 4.768 4.470 -0.058 0.000 0.319 169 S C -0.674 173.848 174.600 -0.130 0.000 1.195 169 S CA 0.013 58.129 58.200 -0.141 0.000 1.118 169 S CB 0.144 63.270 63.200 -0.123 0.000 1.495 169 S HN 0.015 nan 8.310 nan 0.000 0.655 170 V N 1.590 121.484 119.914 -0.033 0.000 3.432 170 V HA 0.420 4.506 4.120 -0.058 0.000 0.304 170 V C 0.774 176.896 176.094 0.048 0.000 1.107 170 V CA -0.357 61.940 62.300 -0.006 0.000 1.153 170 V CB -0.246 31.577 31.823 0.000 0.000 1.072 170 V HN 0.933 nan 8.190 nan 0.000 0.485 171 M N 2.705 122.351 119.600 0.077 0.000 2.248 171 M HA 0.267 4.713 4.480 -0.058 0.000 0.337 171 M C -0.101 176.349 176.300 0.251 0.000 1.121 171 M CA 0.454 55.840 55.300 0.143 0.000 1.155 171 M CB 0.188 32.863 32.600 0.125 0.000 1.514 171 M HN 0.986 nan 8.290 nan 0.000 0.452 172 N N 0.644 119.487 118.700 0.238 0.000 3.229 172 N HA 0.461 5.167 4.740 -0.058 0.000 0.315 172 N C -2.032 173.654 175.510 0.294 0.000 1.520 172 N CA -0.508 52.695 53.050 0.255 0.000 0.769 172 N CB 2.368 40.984 38.487 0.214 0.000 1.766 172 N HN 0.632 nan 8.380 nan 0.000 0.618 173 S N 0.633 116.551 115.700 0.364 0.000 2.707 173 S HA 0.436 4.871 4.470 -0.058 0.000 0.303 173 S C -1.402 173.534 174.600 0.559 0.000 1.132 173 S CA -0.540 57.873 58.200 0.356 0.000 1.046 173 S CB -0.291 62.994 63.200 0.142 0.000 1.004 173 S HN 0.351 nan 8.310 nan 0.000 0.483 174 F N 7.235 127.375 119.950 0.317 0.000 2.423 174 F HA 0.551 5.040 4.527 -0.062 0.000 0.356 174 F C -1.123 174.774 175.800 0.162 0.000 1.170 174 F CA -1.069 56.971 58.000 0.066 0.000 1.163 174 F CB -0.022 38.937 39.000 -0.069 0.000 1.318 174 F HN 0.560 nan 8.300 nan 0.000 0.569 175 F N 7.483 127.261 119.950 -0.286 0.000 2.477 175 F HA 0.534 5.031 4.527 -0.051 0.000 0.335 175 F C -0.938 174.660 175.800 -0.337 0.000 1.130 175 F CA -2.139 55.721 58.000 -0.234 0.000 0.948 175 F CB 1.114 40.068 39.000 -0.077 0.000 1.154 175 F HN 0.234 nan 8.300 nan 0.000 0.439 176 I N 9.447 129.774 120.570 -0.405 0.000 2.621 176 I HA 0.223 4.358 4.170 -0.058 0.000 0.276 176 I C -1.923 173.855 176.117 -0.566 0.000 1.118 176 I CA -1.723 59.255 61.300 -0.536 0.000 1.159 176 I CB 1.329 39.116 38.000 -0.354 0.000 1.357 176 I HN 0.356 nan 8.210 nan 0.000 0.513 177 P HA -0.231 nan 4.420 nan 0.000 0.216 177 P C 1.557 178.698 177.300 -0.265 0.000 1.167 177 P CA 1.453 64.137 63.100 -0.694 0.000 0.914 177 P CB 0.178 31.491 31.700 -0.646 0.000 0.793 178 R N -0.967 119.409 120.500 -0.205 0.000 2.200 178 R HA -0.034 4.271 4.340 -0.058 0.000 0.234 178 R C 1.732 177.961 176.300 -0.119 0.000 1.127 178 R CA 1.074 57.128 56.100 -0.077 0.000 0.989 178 R CB -1.045 29.310 30.300 0.092 0.000 0.869 178 R HN 0.259 nan 8.270 nan 0.000 0.459 179 L N -1.530 119.584 121.223 -0.181 0.000 2.728 179 L HA 0.326 4.632 4.340 -0.058 0.000 0.238 179 L C 0.813 177.641 176.870 -0.070 0.000 1.143 179 L CA 0.140 54.877 54.840 -0.172 0.000 0.937 179 L CB 0.400 42.312 42.059 -0.245 0.000 1.225 179 L HN 0.303 nan 8.230 nan 0.000 0.507 180 G N 0.859 109.640 108.800 -0.031 0.000 2.341 180 G HA2 -0.277 3.649 3.960 -0.058 0.000 0.292 180 G HA3 -0.277 3.649 3.960 -0.058 0.000 0.292 180 G C 0.103 175.068 174.900 0.108 0.000 1.021 180 G CA 0.544 45.684 45.100 0.066 0.000 0.905 180 G HN 0.342 nan 8.290 nan 0.000 0.508 181 S N 0.251 116.017 115.700 0.111 0.000 2.498 181 S HA 0.614 5.050 4.470 -0.058 0.000 0.324 181 S C -0.212 174.537 174.600 0.248 0.000 1.071 181 S CA -0.567 57.700 58.200 0.113 0.000 1.113 181 S CB 1.840 65.044 63.200 0.007 0.000 0.976 181 S HN 0.496 nan 8.310 nan 0.000 0.462 182 Q N 2.757 122.663 119.800 0.177 0.000 2.331 182 Q HA 0.672 4.978 4.340 -0.058 0.000 0.272 182 Q C -1.928 174.121 176.000 0.082 0.000 1.062 182 Q CA -0.684 55.184 55.803 0.108 0.000 0.806 182 Q CB 2.149 30.738 28.738 -0.248 0.000 1.312 182 Q HN 0.655 nan 8.270 nan 0.000 0.431 183 I N 3.968 124.620 120.570 0.136 0.000 2.710 183 I HA 0.303 4.439 4.170 -0.058 0.000 0.290 183 I C -1.419 174.788 176.117 0.150 0.000 1.318 183 I CA -0.555 60.809 61.300 0.107 0.000 1.045 183 I CB 1.414 39.451 38.000 0.062 0.000 1.307 183 I HN 0.585 nan 8.210 nan 0.000 0.424 184 Y N 6.063 126.420 120.300 0.096 0.000 2.357 184 Y HA 0.805 5.347 4.550 -0.012 0.000 0.340 184 Y C -0.304 175.679 175.900 0.139 0.000 1.260 184 Y CA -0.398 57.768 58.100 0.111 0.000 1.425 184 Y CB 0.556 39.047 38.460 0.052 0.000 1.326 184 Y HN 0.750 nan 8.280 nan 0.000 0.580 185 A N 6.226 129.183 122.820 0.229 0.000 2.335 185 A HA 0.670 4.955 4.320 -0.058 0.000 0.304 185 A C -1.000 176.699 177.584 0.193 0.000 1.118 185 A CA -0.851 51.267 52.037 0.136 0.000 0.757 185 A CB 0.869 20.001 19.000 0.219 0.000 1.188 185 A HN 0.966 nan 8.150 nan 0.000 0.460 186 M N 3.065 122.740 119.600 0.125 0.000 2.386 186 M HA 0.685 5.130 4.480 -0.058 0.000 0.293 186 M C -0.213 176.058 176.300 -0.049 0.000 1.120 186 M CA -0.548 54.814 55.300 0.104 0.000 0.909 186 M CB 1.886 34.646 32.600 0.267 0.000 1.661 186 M HN 0.946 nan 8.290 nan 0.000 0.452 187 A N 2.560 125.261 122.820 -0.199 0.000 2.498 187 A HA 0.497 4.783 4.320 -0.058 0.000 0.239 187 A C 1.197 178.651 177.584 -0.216 0.000 1.068 187 A CA 0.898 52.671 52.037 -0.440 0.000 0.766 187 A CB -0.572 17.819 19.000 -1.014 0.000 1.003 187 A HN 1.803 nan 8.150 nan 0.000 0.497 188 G N 0.588 109.344 108.800 -0.073 0.000 2.267 188 G HA2 -0.245 3.681 3.960 -0.058 0.000 0.257 188 G HA3 -0.245 3.681 3.960 -0.058 0.000 0.257 188 G C 0.212 175.112 174.900 0.001 0.000 0.998 188 G CA 0.958 46.085 45.100 0.044 0.000 0.620 188 G HN 1.916 nan 8.290 nan 0.000 0.529 189 M N -0.853 118.735 119.600 -0.020 0.000 2.457 189 M HA 0.735 5.181 4.480 -0.058 0.000 0.300 189 M C -0.705 175.577 176.300 -0.030 0.000 1.141 189 M CA -0.960 54.338 55.300 -0.003 0.000 0.901 189 M CB 2.154 34.786 32.600 0.054 0.000 1.687 189 M HN 0.048 nan 8.290 nan 0.000 0.449 190 Q N 3.287 123.079 119.800 -0.012 0.000 2.360 190 Q HA 0.414 4.719 4.340 -0.058 0.000 0.254 190 Q C -1.029 174.969 176.000 -0.003 0.000 0.975 190 Q CA -0.291 55.536 55.803 0.040 0.000 0.912 190 Q CB 1.309 30.127 28.738 0.133 0.000 1.212 190 Q HN 0.896 nan 8.270 nan 0.000 0.452 191 T N 1.929 116.439 114.554 -0.074 0.000 2.912 191 T HA 0.676 4.992 4.350 -0.058 0.000 0.280 191 T C -0.166 174.488 174.700 -0.077 0.000 0.989 191 T CA -0.841 61.157 62.100 -0.169 0.000 0.995 191 T CB 1.487 70.089 68.868 -0.443 0.000 1.077 191 T HN 0.600 nan 8.240 nan 0.000 0.531 192 R N -0.101 120.342 120.500 -0.095 0.000 2.673 192 R HA 0.710 5.016 4.340 -0.058 0.000 0.281 192 R C -1.521 174.735 176.300 -0.073 0.000 0.991 192 R CA -0.792 55.269 56.100 -0.065 0.000 0.896 192 R CB 2.111 32.337 30.300 -0.123 0.000 1.201 192 R HN 0.620 nan 8.270 nan 0.000 0.457 193 L N 2.321 123.588 121.223 0.075 0.000 2.436 193 L HA 0.504 4.810 4.340 -0.058 0.000 0.268 193 L C -1.227 175.899 176.870 0.427 0.000 0.974 193 L CA -0.602 54.325 54.840 0.146 0.000 0.826 193 L CB 1.856 44.009 42.059 0.156 0.000 1.291 193 L HN 0.759 nan 8.230 nan 0.000 0.406 194 H N 5.218 124.378 119.070 0.150 0.000 2.459 194 H HA 0.563 5.086 4.556 -0.056 0.000 0.332 194 H C -1.001 174.432 175.328 0.175 0.000 1.094 194 H CA -0.730 55.439 56.048 0.201 0.000 1.224 194 H CB 2.589 32.430 29.762 0.132 0.000 1.449 194 H HN 0.436 nan 8.280 nan 0.000 0.484 195 L N 4.389 125.765 121.223 0.255 0.000 2.409 195 L HA 0.538 4.843 4.340 -0.058 0.000 0.262 195 L C -1.705 175.151 176.870 -0.024 0.000 0.992 195 L CA -0.869 54.041 54.840 0.117 0.000 0.817 195 L CB 1.843 44.012 42.059 0.183 0.000 1.350 195 L HN 0.557 nan 8.230 nan 0.000 0.411 196 I N 3.802 124.359 120.570 -0.021 0.000 2.466 196 I HA 0.551 4.686 4.170 -0.058 0.000 0.289 196 I C -0.112 175.984 176.117 -0.034 0.000 1.026 196 I CA -0.577 60.697 61.300 -0.044 0.000 1.078 196 I CB 1.576 39.563 38.000 -0.022 0.000 1.249 196 I HN 0.745 nan 8.210 nan 0.000 0.429 197 A N 4.689 127.506 122.820 -0.006 0.000 2.276 197 A HA 0.549 4.834 4.320 -0.058 0.000 0.316 197 A C 0.326 177.918 177.584 0.012 0.000 1.229 197 A CA -0.471 51.560 52.037 -0.009 0.000 0.851 197 A CB 0.411 19.476 19.000 0.109 0.000 1.165 197 A HN 0.836 nan 8.150 nan 0.000 0.513 198 N N 0.516 119.218 118.700 0.002 0.000 2.439 198 N HA 0.012 4.717 4.740 -0.058 0.000 0.176 198 N C 0.286 175.821 175.510 0.041 0.000 1.029 198 N CA 0.266 53.327 53.050 0.019 0.000 0.886 198 N CB 0.336 38.829 38.487 0.010 0.000 1.057 198 N HN 0.688 nan 8.380 nan 0.000 0.437 199 E N 1.284 121.528 120.200 0.073 0.000 2.191 199 E HA 0.306 4.622 4.350 -0.058 0.000 0.278 199 E C -2.498 174.191 176.600 0.148 0.000 0.972 199 E CA -2.133 54.324 56.400 0.096 0.000 0.804 199 E CB 1.424 31.188 29.700 0.107 0.000 1.110 199 E HN -0.041 nan 8.360 nan 0.000 0.394 200 P HA 0.355 nan 4.420 nan 0.000 0.272 200 P C -0.460 176.844 177.300 0.006 0.000 1.240 200 P CA 0.017 63.146 63.100 0.048 0.000 0.791 200 P CB 0.733 32.431 31.700 -0.004 0.000 0.978 201 G N -0.867 107.883 108.800 -0.085 0.000 2.369 201 G HA2 0.352 4.278 3.960 -0.058 0.000 0.293 201 G HA3 0.352 4.278 3.960 -0.058 0.000 0.293 201 G C -1.419 173.211 174.900 -0.450 0.000 1.301 201 G CA -0.216 44.697 45.100 -0.312 0.000 0.913 201 G HN 0.648 nan 8.290 nan 0.000 0.540 202 T N -0.496 113.696 114.554 -0.605 0.000 2.833 202 T HA 0.686 5.001 4.350 -0.058 0.000 0.297 202 T C -1.096 173.248 174.700 -0.594 0.000 1.015 202 T CA -0.491 61.334 62.100 -0.458 0.000 0.963 202 T CB 0.306 69.021 68.868 -0.255 0.000 0.955 202 T HN 0.645 nan 8.240 nan 0.000 0.449 203 Y N 2.422 122.624 120.300 -0.165 0.000 2.334 203 Y HA 0.488 5.003 4.550 -0.057 0.000 0.328 203 Y C 0.732 176.477 175.900 -0.257 0.000 1.130 203 Y CA -1.071 56.920 58.100 -0.181 0.000 1.163 203 Y CB 0.801 39.169 38.460 -0.153 0.000 1.207 203 Y HN 0.545 nan 8.280 nan 0.000 0.471 204 D N 1.144 121.447 120.400 -0.161 0.000 2.304 204 D HA 0.395 5.001 4.640 -0.058 0.000 0.247 204 D C 0.079 176.060 176.300 -0.531 0.000 1.089 204 D CA -0.068 53.751 54.000 -0.302 0.000 0.910 204 D CB 1.694 42.360 40.800 -0.223 0.000 1.199 204 D HN 0.797 nan 8.370 nan 0.000 0.426 205 G N 0.447 108.697 108.800 -0.917 0.000 2.513 205 G HA2 0.626 4.552 3.960 -0.058 0.000 0.317 205 G HA3 0.626 4.552 3.960 -0.058 0.000 0.317 205 G C -0.115 174.324 174.900 -0.769 0.000 1.277 205 G CA -0.676 43.569 45.100 -1.426 0.000 0.955 205 G HN 0.492 nan 8.290 nan 0.000 0.484 206 I N -0.385 119.974 120.570 -0.351 0.000 3.133 206 I HA 0.884 5.019 4.170 -0.058 0.000 0.311 206 I C 0.259 176.552 176.117 0.292 0.000 1.072 206 I CA -1.035 60.280 61.300 0.025 0.000 1.015 206 I CB 2.252 40.259 38.000 0.011 0.000 1.233 206 I HN 0.546 nan 8.210 nan 0.000 0.473 207 S N 1.595 117.564 115.700 0.449 0.000 2.855 207 S HA 0.840 5.275 4.470 -0.058 0.000 0.308 207 S C 0.040 174.832 174.600 0.321 0.000 1.077 207 S CA -0.506 58.064 58.200 0.616 0.000 0.896 207 S CB 0.884 64.583 63.200 0.831 0.000 1.339 207 S HN 1.094 nan 8.310 nan 0.000 0.602 208 A N 1.221 124.147 122.820 0.176 0.000 2.462 208 A HA 0.496 4.782 4.320 -0.058 0.000 0.243 208 A C 0.684 178.113 177.584 -0.258 0.000 1.076 208 A CA -0.107 51.812 52.037 -0.196 0.000 0.773 208 A CB -0.350 18.274 19.000 -0.628 0.000 1.010 208 A HN 1.274 nan 8.150 nan 0.000 0.493 209 S N 1.758 117.297 115.700 -0.267 0.000 3.697 209 S HA 0.306 4.741 4.470 -0.058 0.000 0.207 209 S C -0.514 173.982 174.600 -0.173 0.000 1.459 209 S CA -0.394 57.723 58.200 -0.138 0.000 1.122 209 S CB -0.929 62.242 63.200 -0.047 0.000 1.311 209 S HN 0.460 nan 8.310 nan 0.000 0.487 210 Y N 1.336 121.508 120.300 -0.214 0.000 2.379 210 Y HA 0.214 4.719 4.550 -0.075 0.000 0.337 210 Y C 1.725 177.556 175.900 -0.115 0.000 1.238 210 Y CA -1.052 56.857 58.100 -0.319 0.000 1.405 210 Y CB 0.516 38.432 38.460 -0.907 0.000 1.310 210 Y HN 0.321 nan 8.280 nan 0.000 0.569 211 S N 0.722 116.500 115.700 0.130 0.000 2.561 211 S HA 0.022 4.458 4.470 -0.058 0.000 0.225 211 S C 1.012 175.711 174.600 0.164 0.000 0.977 211 S CA 0.404 58.675 58.200 0.118 0.000 0.926 211 S CB -0.434 62.813 63.200 0.079 0.000 0.769 211 S HN 0.888 nan 8.310 nan 0.000 0.533 212 G N 2.937 111.909 108.800 0.287 0.000 2.442 212 G HA2 0.385 4.311 3.960 -0.058 0.000 0.249 212 G HA3 0.385 4.311 3.960 -0.058 0.000 0.249 212 G C -2.935 172.072 174.900 0.178 0.000 1.263 212 G CA -1.089 44.205 45.100 0.323 0.000 0.846 212 G HN 0.094 nan 8.290 nan 0.000 0.555 213 P HA 0.263 nan 4.420 nan 0.000 0.268 213 P C 1.057 177.839 177.300 -0.863 0.000 1.205 213 P CA 1.284 64.189 63.100 -0.324 0.000 0.771 213 P CB 1.261 32.797 31.700 -0.274 0.000 0.858 214 G N 1.333 109.605 108.800 -0.879 0.000 2.349 214 G HA2 -0.324 3.602 3.960 -0.058 0.000 0.213 214 G HA3 -0.324 3.602 3.960 -0.058 0.000 0.213 214 G C 0.927 175.268 174.900 -0.931 0.000 1.044 214 G CA -0.126 44.116 45.100 -1.431 0.000 0.633 214 G HN 0.404 nan 8.290 nan 0.000 0.506 215 F N 2.755 122.438 119.950 -0.445 0.000 2.186 215 F HA 0.072 4.566 4.527 -0.054 0.000 0.299 215 F C 2.869 178.649 175.800 -0.033 0.000 1.090 215 F CA 1.955 59.922 58.000 -0.055 0.000 1.307 215 F CB -0.512 38.545 39.000 0.094 0.000 1.019 215 F HN 0.255 nan 8.300 nan 0.000 0.489 216 S N -0.214 115.519 115.700 0.055 0.000 2.402 216 S HA -0.161 4.275 4.470 -0.058 0.000 0.233 216 S C 2.207 176.813 174.600 0.010 0.000 1.030 216 S CA 1.301 59.535 58.200 0.056 0.000 1.003 216 S CB -1.015 62.221 63.200 0.059 0.000 0.813 216 S HN 0.475 nan 8.310 nan 0.000 0.477 217 G N -0.087 108.535 108.800 -0.297 0.000 3.284 217 G HA2 0.276 4.201 3.960 -0.058 0.000 0.236 217 G HA3 0.276 4.201 3.960 -0.058 0.000 0.236 217 G C 0.368 175.264 174.900 -0.007 0.000 1.158 217 G CA -0.456 44.424 45.100 -0.367 0.000 0.774 217 G HN 0.416 nan 8.290 nan 0.000 0.545 218 M N 1.584 121.265 119.600 0.135 0.000 3.706 218 M HA 0.307 4.753 4.480 -0.058 0.000 0.204 218 M C -0.255 176.388 176.300 0.571 0.000 1.455 218 M CA 0.277 55.788 55.300 0.352 0.000 1.659 218 M CB -0.401 32.417 32.600 0.363 0.000 1.076 218 M HN -0.069 nan 8.290 nan 0.000 0.577 219 K N 1.229 121.918 120.400 0.482 0.000 2.295 219 K HA 0.762 5.047 4.320 -0.058 0.000 0.239 219 K C -0.916 176.006 176.600 0.536 0.000 0.991 219 K CA -0.647 55.892 56.287 0.419 0.000 0.845 219 K CB 1.840 34.465 32.500 0.208 0.000 1.197 219 K HN 0.319 nan 8.250 nan 0.000 0.441 220 F N -1.530 118.531 119.950 0.184 0.000 2.692 220 F HA 0.715 5.207 4.527 -0.058 0.000 0.320 220 F C -1.339 174.503 175.800 0.071 0.000 1.123 220 F CA -1.268 56.850 58.000 0.196 0.000 0.961 220 F CB 1.225 40.391 39.000 0.276 0.000 1.383 220 F HN 0.084 nan 8.300 nan 0.000 0.483 221 K N 0.973 121.492 120.400 0.198 0.000 2.324 221 K HA 0.790 5.076 4.320 -0.058 0.000 0.253 221 K C -1.350 175.280 176.600 0.049 0.000 0.932 221 K CA -0.738 55.552 56.287 0.005 0.000 0.799 221 K CB 2.050 34.583 32.500 0.056 0.000 1.154 221 K HN 0.937 nan 8.250 nan 0.000 0.425 222 A N 4.908 127.704 122.820 -0.039 0.000 2.394 222 A HA 0.416 4.702 4.320 -0.058 0.000 0.333 222 A C -0.753 176.730 177.584 -0.169 0.000 1.397 222 A CA -0.640 51.404 52.037 0.012 0.000 0.884 222 A CB -0.113 19.010 19.000 0.206 0.000 1.147 222 A HN 0.536 nan 8.150 nan 0.000 0.505 223 I N 2.800 123.119 120.570 -0.418 0.000 2.278 223 I HA 0.225 4.360 4.170 -0.058 0.000 0.296 223 I C 0.912 176.563 176.117 -0.776 0.000 1.121 223 I CA -0.378 60.632 61.300 -0.483 0.000 1.267 223 I CB -0.008 37.701 38.000 -0.484 0.000 1.447 223 I HN 0.613 nan 8.210 nan 0.000 0.509 224 A N 5.696 128.220 122.820 -0.494 0.000 2.650 224 A HA 0.416 4.701 4.320 -0.058 0.000 0.320 224 A C 0.998 178.447 177.584 -0.225 0.000 1.466 224 A CA -0.503 51.265 52.037 -0.449 0.000 1.099 224 A CB -0.519 18.498 19.000 0.029 0.000 1.136 224 A HN 0.758 nan 8.150 nan 0.000 0.532 225 T N 0.562 114.955 114.554 -0.267 0.000 2.903 225 T HA 0.194 4.510 4.350 -0.058 0.000 0.314 225 T C -1.558 173.107 174.700 -0.058 0.000 1.078 225 T CA -0.754 61.265 62.100 -0.136 0.000 1.114 225 T CB 0.413 69.228 68.868 -0.088 0.000 0.987 225 T HN 0.269 nan 8.240 nan 0.000 0.548 226 P HA -0.015 nan 4.420 nan 0.000 0.218 226 P C 0.245 177.547 177.300 0.004 0.000 1.146 226 P CA 1.589 64.682 63.100 -0.012 0.000 0.813 226 P CB 0.026 31.719 31.700 -0.012 0.000 0.778 227 D N -4.846 115.563 120.400 0.016 0.000 2.792 227 D HA 0.075 4.680 4.640 -0.058 0.000 0.335 227 D C 0.441 176.784 176.300 0.072 0.000 1.353 227 D CA -0.758 53.263 54.000 0.033 0.000 0.839 227 D CB 0.387 41.203 40.800 0.027 0.000 1.396 227 D HN -0.273 nan 8.370 nan 0.000 0.479 228 R N -0.251 120.304 120.500 0.091 0.000 2.090 228 R HA 0.141 4.447 4.340 -0.058 0.000 0.228 228 R C 2.051 178.437 176.300 0.143 0.000 1.110 228 R CA 1.568 57.768 56.100 0.166 0.000 0.973 228 R CB -0.506 29.884 30.300 0.149 0.000 0.869 228 R HN 0.489 nan 8.270 nan 0.000 0.440 229 A N 0.714 123.578 122.820 0.073 0.000 1.940 229 A HA -0.156 4.129 4.320 -0.058 0.000 0.219 229 A C 2.287 179.896 177.584 0.041 0.000 1.176 229 A CA 1.771 53.830 52.037 0.037 0.000 0.631 229 A CB -0.709 18.303 19.000 0.020 0.000 0.814 229 A HN 0.518 nan 8.150 nan 0.000 0.446 230 A N -1.228 121.632 122.820 0.067 0.000 1.930 230 A HA 0.062 4.348 4.320 -0.058 0.000 0.217 230 A C 1.982 179.648 177.584 0.137 0.000 1.175 230 A CA 1.512 53.592 52.037 0.071 0.000 0.627 230 A CB -0.615 18.413 19.000 0.048 0.000 0.815 230 A HN 0.686 nan 8.150 nan 0.000 0.443 231 F N 1.773 121.731 119.950 0.013 0.000 2.084 231 F HA -0.124 4.369 4.527 -0.057 0.000 0.296 231 F C 1.606 177.466 175.800 0.101 0.000 1.111 231 F CA 1.811 59.836 58.000 0.042 0.000 1.224 231 F CB -0.788 38.228 39.000 0.027 0.000 0.991 231 F HN 0.249 nan 8.300 nan 0.000 0.471 232 D N 0.349 120.601 120.400 -0.247 0.000 2.149 232 D HA -0.246 4.360 4.640 -0.058 0.000 0.194 232 D C 2.263 178.438 176.300 -0.209 0.000 1.001 232 D CA 1.846 55.644 54.000 -0.337 0.000 0.849 232 D CB -0.597 40.108 40.800 -0.158 0.000 0.939 232 D HN 0.502 nan 8.370 nan 0.000 0.449 233 Q N -1.203 118.549 119.800 -0.080 0.000 2.124 233 Q HA -0.156 4.149 4.340 -0.058 0.000 0.202 233 Q C 2.043 178.023 176.000 -0.034 0.000 0.977 233 Q CA 0.990 56.762 55.803 -0.050 0.000 0.850 233 Q CB -0.219 28.514 28.738 -0.008 0.000 0.901 233 Q HN 0.447 nan 8.270 nan 0.000 0.429 234 W N 0.612 121.806 121.300 -0.177 0.000 2.402 234 W HA -0.170 4.455 4.660 -0.059 0.000 0.286 234 W C 1.707 178.045 176.519 -0.302 0.000 1.221 234 W CA 1.148 58.377 57.345 -0.193 0.000 1.257 234 W CB -0.055 29.366 29.460 -0.065 0.000 1.120 234 W HN -0.167 nan 8.180 nan 0.000 0.551 235 V N 1.439 121.212 119.914 -0.236 0.000 2.261 235 V HA -0.318 3.767 4.120 -0.058 0.000 0.246 235 V C 2.585 178.434 176.094 -0.410 0.000 1.047 235 V CA 2.369 64.415 62.300 -0.424 0.000 1.015 235 V CB -1.890 29.688 31.823 -0.407 0.000 0.642 235 V HN 0.289 nan 8.190 nan 0.000 0.446 236 A N -0.040 122.604 122.820 -0.293 0.000 1.927 236 A HA -0.343 3.942 4.320 -0.058 0.000 0.220 236 A C 2.353 179.772 177.584 -0.274 0.000 1.185 236 A CA 2.548 54.446 52.037 -0.232 0.000 0.639 236 A CB -0.618 18.283 19.000 -0.165 0.000 0.820 236 A HN 0.565 nan 8.150 nan 0.000 0.451 237 K N -0.588 119.601 120.400 -0.351 0.000 2.211 237 K HA -0.022 4.264 4.320 -0.058 0.000 0.203 237 K C 1.998 178.261 176.600 -0.560 0.000 1.050 237 K CA 1.093 57.138 56.287 -0.403 0.000 0.945 237 K CB -0.261 31.983 32.500 -0.428 0.000 0.732 237 K HN 0.413 nan 8.250 nan 0.000 0.451 238 A N 1.399 123.782 122.820 -0.728 0.000 1.878 238 A HA -0.039 4.246 4.320 -0.058 0.000 0.213 238 A C 1.696 179.093 177.584 -0.312 0.000 1.192 238 A CA 0.873 52.500 52.037 -0.682 0.000 0.619 238 A CB -0.187 18.318 19.000 -0.825 0.000 0.837 238 A HN 0.157 nan 8.150 nan 0.000 0.446 239 K N 0.264 120.502 120.400 -0.269 0.000 2.442 239 K HA -0.142 4.144 4.320 -0.058 0.000 0.199 239 K C 1.390 177.924 176.600 -0.111 0.000 1.044 239 K CA 1.095 57.293 56.287 -0.149 0.000 0.941 239 K CB -0.181 32.238 32.500 -0.136 0.000 0.759 239 K HN 0.652 nan 8.250 nan 0.000 0.472 240 Q N 0.747 120.462 119.800 -0.141 0.000 2.360 240 Q HA 0.012 4.317 4.340 -0.058 0.000 0.202 240 Q C 0.155 176.116 176.000 -0.064 0.000 0.915 240 Q CA -0.158 55.588 55.803 -0.094 0.000 0.943 240 Q CB 0.472 29.148 28.738 -0.103 0.000 1.064 240 Q HN 0.181 nan 8.270 nan 0.000 0.511 241 S N 1.033 116.697 115.700 -0.061 0.000 2.564 241 S HA 0.139 4.574 4.470 -0.058 0.000 0.278 241 S C -1.675 172.922 174.600 -0.005 0.000 1.333 241 S CA -1.163 57.020 58.200 -0.027 0.000 1.048 241 S CB 0.893 64.079 63.200 -0.024 0.000 0.900 241 S HN 0.009 nan 8.310 nan 0.000 0.505 242 P HA -0.033 nan 4.420 nan 0.000 0.221 242 P C -0.253 177.078 177.300 0.052 0.000 1.155 242 P CA 0.551 63.663 63.100 0.020 0.000 0.812 242 P CB -0.269 31.439 31.700 0.013 0.000 0.801 243 N N 1.801 120.532 118.700 0.050 0.000 2.470 243 N HA 0.084 4.789 4.740 -0.058 0.000 0.268 243 N C 0.181 175.884 175.510 0.322 0.000 1.136 243 N CA 0.168 53.302 53.050 0.140 0.000 0.961 243 N CB 0.075 38.610 38.487 0.081 0.000 1.067 243 N HN 0.078 nan 8.380 nan 0.000 0.468 244 T N -2.205 112.558 114.554 0.347 0.000 2.938 244 T HA 0.592 4.907 4.350 -0.058 0.000 0.285 244 T C 0.109 174.966 174.700 0.263 0.000 1.028 244 T CA -0.937 61.378 62.100 0.358 0.000 1.005 244 T CB 1.209 70.191 68.868 0.189 0.000 1.157 244 T HN 0.405 nan 8.240 nan 0.000 0.550 245 M N 1.879 121.558 119.600 0.132 0.000 2.693 245 M HA 0.443 4.888 4.480 -0.058 0.000 0.224 245 M C 0.301 176.648 176.300 0.077 0.000 1.149 245 M CA -0.424 54.867 55.300 -0.016 0.000 0.622 245 M CB 0.064 32.605 32.600 -0.098 0.000 1.443 245 M HN 0.676 nan 8.290 nan 0.000 0.431 246 S N 0.246 115.989 115.700 0.072 0.000 2.503 246 S HA 0.179 4.615 4.470 -0.058 0.000 0.217 246 S C 0.110 174.745 174.600 0.058 0.000 0.999 246 S CA 0.285 58.528 58.200 0.071 0.000 0.914 246 S CB -0.268 62.971 63.200 0.065 0.000 0.782 246 S HN 0.769 nan 8.310 nan 0.000 0.520 247 D N -1.500 118.931 120.400 0.052 0.000 2.643 247 D HA 0.326 4.932 4.640 -0.058 0.000 0.283 247 D C 0.517 176.848 176.300 0.052 0.000 1.242 247 D CA -0.778 53.246 54.000 0.040 0.000 0.863 247 D CB 0.073 40.889 40.800 0.025 0.000 1.382 247 D HN -0.296 nan 8.370 nan 0.000 0.444 248 M N 0.107 119.723 119.600 0.026 0.000 2.374 248 M HA 0.059 4.504 4.480 -0.058 0.000 0.264 248 M C 1.837 178.176 176.300 0.065 0.000 1.067 248 M CA 1.321 56.641 55.300 0.033 0.000 1.103 248 M CB -1.180 31.388 32.600 -0.054 0.000 1.402 248 M HN 0.718 nan 8.290 nan 0.000 0.444 249 A N 0.011 122.848 122.820 0.029 0.000 1.930 249 A HA 0.066 4.351 4.320 -0.058 0.000 0.217 249 A C 2.386 179.975 177.584 0.009 0.000 1.175 249 A CA 1.709 53.755 52.037 0.015 0.000 0.627 249 A CB -0.660 18.343 19.000 0.004 0.000 0.815 249 A HN 0.451 nan 8.150 nan 0.000 0.443 250 A N -1.302 121.524 122.820 0.009 0.000 1.930 250 A HA 0.020 4.305 4.320 -0.058 0.000 0.217 250 A C 1.995 179.514 177.584 -0.108 0.000 1.175 250 A CA 1.411 53.427 52.037 -0.035 0.000 0.627 250 A CB -0.658 18.327 19.000 -0.025 0.000 0.815 250 A HN 0.588 nan 8.150 nan 0.000 0.443 251 F N 1.156 120.996 119.950 -0.184 0.000 2.075 251 F HA -0.163 4.328 4.527 -0.061 0.000 0.297 251 F C 2.245 177.903 175.800 -0.236 0.000 1.113 251 F CA 2.137 59.977 58.000 -0.266 0.000 1.218 251 F CB -0.006 38.865 39.000 -0.214 0.000 0.984 251 F HN 0.227 nan 8.300 nan 0.000 0.472 252 E N 0.386 120.630 120.200 0.074 0.000 2.204 252 E HA -0.212 4.103 4.350 -0.058 0.000 0.194 252 E C 2.073 178.598 176.600 -0.125 0.000 0.989 252 E CA 0.836 57.236 56.400 -0.000 0.000 0.824 252 E CB -0.441 29.281 29.700 0.037 0.000 0.756 252 E HN 0.492 nan 8.360 nan 0.000 0.477 253 K N 0.947 121.270 120.400 -0.128 0.000 2.001 253 K HA -0.071 4.215 4.320 -0.058 0.000 0.208 253 K C 2.236 178.736 176.600 -0.167 0.000 1.048 253 K CA 0.691 56.910 56.287 -0.113 0.000 0.932 253 K CB -0.106 32.350 32.500 -0.072 0.000 0.715 253 K HN 0.069 nan 8.250 nan 0.000 0.437 254 L N 0.740 121.801 121.223 -0.271 0.000 2.017 254 L HA -0.135 4.171 4.340 -0.058 0.000 0.208 254 L C 2.292 178.940 176.870 -0.371 0.000 1.073 254 L CA 1.797 56.445 54.840 -0.320 0.000 0.745 254 L CB -0.719 41.025 42.059 -0.525 0.000 0.894 254 L HN 0.344 nan 8.230 nan 0.000 0.432 255 A N 0.116 122.630 122.820 -0.510 0.000 2.131 255 A HA -0.023 4.263 4.320 -0.058 0.000 0.220 255 A C 1.308 178.724 177.584 -0.281 0.000 1.158 255 A CA 0.958 52.741 52.037 -0.424 0.000 0.665 255 A CB -0.811 17.979 19.000 -0.352 0.000 0.795 255 A HN 0.504 nan 8.150 nan 0.000 0.460 256 A N 0.402 123.089 122.820 -0.220 0.000 2.498 256 A HA 0.449 4.735 4.320 -0.058 0.000 0.239 256 A C -2.118 175.335 177.584 -0.219 0.000 1.068 256 A CA -1.054 50.875 52.037 -0.181 0.000 0.766 256 A CB -0.539 18.391 19.000 -0.117 0.000 1.003 256 A HN 0.231 nan 8.150 nan 0.000 0.497 257 P HA 0.032 nan 4.420 nan 0.000 0.253 257 P C -0.524 176.720 177.300 -0.093 0.000 1.159 257 P CA 1.051 63.937 63.100 -0.356 0.000 0.779 257 P CB 0.095 31.625 31.700 -0.283 0.000 0.745 258 S N 1.846 117.530 115.700 -0.027 0.000 2.614 258 S HA 0.429 4.865 4.470 -0.058 0.000 0.275 258 S C -0.722 174.037 174.600 0.265 0.000 1.161 258 S CA -1.022 57.256 58.200 0.130 0.000 0.969 258 S CB 1.556 64.787 63.200 0.053 0.000 1.059 258 S HN 0.226 nan 8.310 nan 0.000 0.482 259 E N 1.084 121.440 120.200 0.260 0.000 2.250 259 E HA 0.361 4.677 4.350 -0.058 0.000 0.269 259 E C -1.033 175.652 176.600 0.142 0.000 1.018 259 E CA -1.086 55.385 56.400 0.120 0.000 0.873 259 E CB 0.415 30.121 29.700 0.011 0.000 1.134 259 E HN 0.697 nan 8.360 nan 0.000 0.403 260 Y N -0.015 120.360 120.300 0.125 0.000 2.986 260 Y HA -0.265 4.252 4.550 -0.054 0.000 0.200 260 Y C -0.236 175.739 175.900 0.126 0.000 1.324 260 Y CA 0.125 58.297 58.100 0.119 0.000 0.825 260 Y CB -1.917 36.591 38.460 0.080 0.000 1.251 260 Y HN 0.441 nan 8.280 nan 0.000 0.413 261 N N 1.164 119.998 118.700 0.224 0.000 2.529 261 N HA 0.484 5.190 4.740 -0.058 0.000 0.278 261 N C 0.398 176.031 175.510 0.204 0.000 1.146 261 N CA 0.430 53.598 53.050 0.198 0.000 0.980 261 N CB 0.621 39.218 38.487 0.183 0.000 1.124 261 N HN 0.601 nan 8.380 nan 0.000 0.458 262 Q N 0.635 120.528 119.800 0.155 0.000 2.256 262 Q HA 0.458 4.764 4.340 -0.058 0.000 0.232 262 Q C 0.108 176.169 176.000 0.101 0.000 0.965 262 Q CA -0.779 55.099 55.803 0.124 0.000 0.908 262 Q CB 0.276 29.061 28.738 0.078 0.000 1.209 262 Q HN 0.532 nan 8.270 nan 0.000 0.489 263 V N 1.180 121.133 119.914 0.065 0.000 2.872 263 V HA 0.359 4.444 4.120 -0.058 0.000 0.307 263 V C 0.306 176.278 176.094 -0.205 0.000 1.072 263 V CA 0.594 62.884 62.300 -0.016 0.000 1.148 263 V CB 0.943 32.752 31.823 -0.023 0.000 0.954 263 V HN 1.002 nan 8.190 nan 0.000 0.490 264 E N 1.552 121.536 120.200 -0.361 0.000 2.375 264 E HA 0.529 4.844 4.350 -0.058 0.000 0.280 264 E C -2.089 174.087 176.600 -0.706 0.000 0.972 264 E CA -0.643 55.441 56.400 -0.527 0.000 0.782 264 E CB 1.888 31.411 29.700 -0.294 0.000 1.229 264 E HN 0.531 nan 8.360 nan 0.000 0.439 265 Y N 1.158 121.206 120.300 -0.420 0.000 2.598 265 Y HA 0.659 5.175 4.550 -0.057 0.000 0.340 265 Y C -0.659 174.872 175.900 -0.615 0.000 1.038 265 Y CA -0.856 57.033 58.100 -0.351 0.000 1.100 265 Y CB 1.343 39.629 38.460 -0.291 0.000 1.281 265 Y HN 0.347 nan 8.280 nan 0.000 0.488 266 F N -0.563 119.499 119.950 0.187 0.000 2.585 266 F HA 0.251 4.744 4.527 -0.057 0.000 0.319 266 F C 0.593 176.441 175.800 0.080 0.000 1.165 266 F CA -0.971 57.111 58.000 0.138 0.000 0.949 266 F CB 2.135 41.249 39.000 0.190 0.000 1.218 266 F HN 0.480 nan 8.300 nan 0.000 0.453 267 S N 0.811 116.617 115.700 0.178 0.000 2.607 267 S HA 0.028 4.463 4.470 -0.058 0.000 0.224 267 S C 0.277 174.937 174.600 0.101 0.000 0.969 267 S CA 0.266 58.514 58.200 0.080 0.000 0.927 267 S CB -0.508 62.711 63.200 0.032 0.000 0.772 267 S HN 0.714 nan 8.310 nan 0.000 0.533 268 N N -0.206 118.593 118.700 0.165 0.000 2.367 268 N HA 0.491 5.197 4.740 -0.058 0.000 0.278 268 N C -1.427 174.183 175.510 0.167 0.000 1.117 268 N CA -0.707 52.425 53.050 0.137 0.000 0.867 268 N CB 2.190 40.741 38.487 0.108 0.000 1.649 268 N HN 0.124 nan 8.380 nan 0.000 0.479 269 V N -0.376 119.624 119.914 0.144 0.000 2.971 269 V HA 0.584 4.669 4.120 -0.058 0.000 0.309 269 V C -0.429 175.739 176.094 0.124 0.000 1.130 269 V CA -1.123 61.269 62.300 0.153 0.000 0.964 269 V CB 1.649 33.587 31.823 0.192 0.000 1.029 269 V HN 0.796 nan 8.190 nan 0.000 0.427 270 K N 3.686 124.159 120.400 0.121 0.000 2.416 270 K HA 0.273 4.559 4.320 -0.058 0.000 0.283 270 K C -1.594 175.066 176.600 0.100 0.000 1.037 270 K CA -0.939 55.404 56.287 0.094 0.000 0.995 270 K CB 1.119 33.668 32.500 0.082 0.000 0.938 270 K HN 0.590 nan 8.250 nan 0.000 0.475 271 P HA -0.212 nan 4.420 nan 0.000 0.221 271 P C -0.465 176.886 177.300 0.085 0.000 1.160 271 P CA 1.638 64.784 63.100 0.076 0.000 0.933 271 P CB 0.183 31.917 31.700 0.057 0.000 0.793 272 D N -2.431 118.014 120.400 0.076 0.000 2.894 272 D HA 0.122 4.727 4.640 -0.058 0.000 0.273 272 D C 0.992 177.347 176.300 0.091 0.000 1.328 272 D CA -0.260 53.792 54.000 0.087 0.000 0.845 272 D CB -0.565 40.271 40.800 0.061 0.000 1.072 272 D HN -0.122 nan 8.370 nan 0.000 0.484 273 L N 0.188 121.482 121.223 0.118 0.000 2.191 273 L HA -0.063 4.242 4.340 -0.058 0.000 0.212 273 L C 1.540 178.481 176.870 0.117 0.000 1.103 273 L CA 1.437 56.337 54.840 0.100 0.000 0.769 273 L CB -0.359 41.811 42.059 0.185 0.000 0.908 273 L HN 0.235 nan 8.230 nan 0.000 0.438 274 F N -0.107 119.864 119.950 0.036 0.000 2.084 274 F HA -0.144 4.350 4.527 -0.055 0.000 0.296 274 F C 2.355 178.148 175.800 -0.013 0.000 1.111 274 F CA 1.345 59.365 58.000 0.033 0.000 1.224 274 F CB -0.759 38.270 39.000 0.049 0.000 0.991 274 F HN 0.118 nan 8.300 nan 0.000 0.471 275 A N 0.117 122.989 122.820 0.087 0.000 1.883 275 A HA -0.253 4.033 4.320 -0.058 0.000 0.217 275 A C 1.993 179.508 177.584 -0.115 0.000 1.186 275 A CA 2.181 54.199 52.037 -0.032 0.000 0.624 275 A CB -1.230 17.790 19.000 0.033 0.000 0.822 275 A HN 0.430 nan 8.150 nan 0.000 0.444 276 D N -0.470 119.867 120.400 -0.105 0.000 2.190 276 D HA -0.120 4.486 4.640 -0.058 0.000 0.200 276 D C 1.970 178.117 176.300 -0.255 0.000 0.992 276 D CA 1.459 55.361 54.000 -0.163 0.000 0.854 276 D CB -0.299 40.404 40.800 -0.161 0.000 0.936 276 D HN 0.264 nan 8.370 nan 0.000 0.462 277 V N 0.603 120.332 119.914 -0.308 0.000 2.379 277 V HA -0.149 3.937 4.120 -0.058 0.000 0.245 277 V C 2.477 178.464 176.094 -0.179 0.000 1.044 277 V CA 0.873 62.967 62.300 -0.344 0.000 1.036 277 V CB -0.277 31.326 31.823 -0.367 0.000 0.664 277 V HN 0.194 nan 8.190 nan 0.000 0.453 278 I N 0.907 121.350 120.570 -0.213 0.000 2.226 278 I HA -0.225 3.910 4.170 -0.058 0.000 0.245 278 I C 2.259 178.350 176.117 -0.043 0.000 1.100 278 I CA 1.422 62.660 61.300 -0.102 0.000 1.374 278 I CB -0.570 37.312 38.000 -0.196 0.000 1.057 278 I HN 0.355 nan 8.210 nan 0.000 0.413 279 N N 1.365 119.995 118.700 -0.117 0.000 2.430 279 N HA -0.171 4.535 4.740 -0.058 0.000 0.186 279 N C 1.516 176.908 175.510 -0.196 0.000 1.032 279 N CA 0.997 53.975 53.050 -0.121 0.000 0.893 279 N CB -0.277 38.138 38.487 -0.119 0.000 0.957 279 N HN 0.472 nan 8.380 nan 0.000 0.442 280 K N -0.305 119.896 120.400 -0.332 0.000 2.211 280 K HA -0.030 4.255 4.320 -0.058 0.000 0.203 280 K C 0.192 176.334 176.600 -0.763 0.000 1.050 280 K CA 0.790 56.699 56.287 -0.631 0.000 0.945 280 K CB -0.047 31.882 32.500 -0.951 0.000 0.732 280 K HN 0.213 nan 8.250 nan 0.000 0.451 281 F N 0.094 119.991 119.950 -0.088 0.000 2.923 281 F HA 0.240 4.747 4.527 -0.034 0.000 0.314 281 F C 1.276 177.043 175.800 -0.055 0.000 1.196 281 F CA -0.378 57.582 58.000 -0.065 0.000 1.320 281 F CB 0.293 39.256 39.000 -0.062 0.000 0.953 281 F HN -0.176 nan 8.300 nan 0.000 0.505 282 M N 0.274 119.892 119.600 0.029 0.000 2.254 282 M HA 0.170 4.616 4.480 -0.058 0.000 0.265 282 M C 1.067 177.377 176.300 0.016 0.000 1.066 282 M CA 0.552 55.862 55.300 0.017 0.000 1.123 282 M CB -0.742 31.847 32.600 -0.018 0.000 1.388 282 M HN 0.227 nan 8.290 nan 0.000 0.425 283 A N 0.000 122.826 122.820 0.010 0.000 2.254 283 A HA 0.000 4.285 4.320 -0.058 0.000 0.244 283 A CA 0.000 52.041 52.037 0.007 0.000 0.836 283 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486