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 1cyx_1_A DATA FIRST_RESID 125 DATA SEQUENCE KPITIEVVSM DWKWFFIYPE QGIATVNEIA FPANTPVYFK VTSNSVMHSF DATA SEQUENCE FIPRLGSQIY AMAGMQTRLH LIANEPGTYD GICAEICGPG HSGMKFKAIA DATA SEQUENCE TPDRAAFDQW VAKAKQSPNT MSDMAAFEKL AAPSEYNQVE YFSNVKPDLF DATA SEQUENCE ADVINKFM 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 0.000 176.517 176.600 -0.138 0.000 0.988 125 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 125 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 126 P HA 0.608 nan 4.420 nan 0.000 0.275 126 P C -0.722 176.316 177.300 -0.437 0.000 1.228 126 P CA -0.386 62.460 63.100 -0.423 0.000 0.786 126 P CB 0.563 31.928 31.700 -0.558 0.000 0.927 127 I N 1.227 121.454 120.570 -0.572 0.000 2.412 127 I HA 0.250 4.421 4.170 0.002 0.000 0.296 127 I C 0.668 176.442 176.117 -0.572 0.000 0.987 127 I CA 0.034 61.065 61.300 -0.449 0.000 1.180 127 I CB 1.378 39.127 38.000 -0.419 0.000 1.340 127 I HN 0.206 nan 8.210 nan 0.000 0.455 128 T N 6.912 121.239 114.554 -0.378 0.000 2.749 128 T HA 0.661 5.012 4.350 0.002 0.000 0.287 128 T C -0.127 174.311 174.700 -0.438 0.000 0.970 128 T CA -0.195 61.686 62.100 -0.366 0.000 0.980 128 T CB 0.325 69.081 68.868 -0.187 0.000 0.924 128 T HN 0.247 nan 8.240 nan 0.000 0.456 129 I N 3.038 123.272 120.570 -0.560 0.000 2.447 129 I HA 0.307 4.479 4.170 0.002 0.000 0.287 129 I C 0.206 176.117 176.117 -0.342 0.000 1.023 129 I CA -0.789 60.176 61.300 -0.558 0.000 1.083 129 I CB 2.016 39.631 38.000 -0.641 0.000 1.245 129 I HN 0.528 nan 8.210 nan 0.000 0.434 130 E N 5.314 125.308 120.200 -0.343 0.000 2.266 130 E HA 0.549 4.901 4.350 0.002 0.000 0.277 130 E C -1.140 175.344 176.600 -0.193 0.000 1.018 130 E CA -0.671 55.456 56.400 -0.453 0.000 0.840 130 E CB 2.449 31.772 29.700 -0.628 0.000 1.082 130 E HN 0.223 nan 8.360 nan 0.000 0.395 131 V N 2.733 122.560 119.914 -0.144 0.000 2.577 131 V HA 0.261 4.382 4.120 0.002 0.000 0.303 131 V C -0.617 175.541 176.094 0.107 0.000 1.042 131 V CA -0.882 61.344 62.300 -0.122 0.000 0.872 131 V CB 1.878 33.525 31.823 -0.294 0.000 0.998 131 V HN 0.398 nan 8.190 nan 0.000 0.423 132 V N 3.630 123.613 119.914 0.114 0.000 2.376 132 V HA 0.409 4.530 4.120 0.002 0.000 0.287 132 V C 0.365 176.548 176.094 0.148 0.000 1.015 132 V CA -0.538 61.909 62.300 0.246 0.000 0.834 132 V CB 1.926 34.013 31.823 0.439 0.000 1.001 132 V HN 0.992 nan 8.190 nan 0.000 0.428 133 S N 6.400 122.160 115.700 0.099 0.000 2.474 133 S HA 0.681 5.152 4.470 0.002 0.000 0.276 133 S C -0.320 174.118 174.600 -0.271 0.000 1.227 133 S CA -0.580 57.498 58.200 -0.203 0.000 1.050 133 S CB 0.493 63.546 63.200 -0.244 0.000 0.939 133 S HN 0.599 nan 8.310 nan 0.000 0.490 134 M N 1.662 121.009 119.600 -0.422 0.000 2.753 134 M HA 0.361 4.842 4.480 0.002 0.000 0.299 134 M C -0.412 175.549 176.300 -0.566 0.000 1.219 134 M CA -0.903 54.178 55.300 -0.366 0.000 0.900 134 M CB 0.679 33.101 32.600 -0.296 0.000 1.628 134 M HN 0.451 nan 8.290 nan 0.000 0.502 135 D N 2.010 122.044 120.400 -0.611 0.000 2.385 135 D HA 0.004 4.645 4.640 0.002 0.000 0.260 135 D C -0.588 175.046 176.300 -1.110 0.000 1.326 135 D CA 0.963 54.243 54.000 -1.198 0.000 1.023 135 D CB -0.158 39.741 40.800 -1.502 0.000 1.083 135 D HN 0.451 nan 8.370 nan 0.000 0.517 136 W N 1.712 122.861 121.300 -0.251 0.000 2.960 136 W HA -0.230 4.435 4.660 0.007 0.000 0.328 136 W C 0.264 176.598 176.519 -0.307 0.000 1.274 136 W CA -0.269 56.907 57.345 -0.281 0.000 0.611 136 W CB -2.575 26.776 29.460 -0.182 0.000 2.359 136 W HN 0.380 nan 8.180 nan 0.000 1.197 137 K N -1.423 118.775 120.400 -0.336 0.000 2.625 137 K HA 0.433 4.755 4.320 0.002 0.000 0.284 137 K C -0.999 175.348 176.600 -0.422 0.000 0.984 137 K CA -0.611 55.532 56.287 -0.240 0.000 0.865 137 K CB 0.549 33.043 32.500 -0.010 0.000 1.468 137 K HN -0.079 nan 8.250 nan 0.000 0.407 138 W N 2.043 123.388 121.300 0.076 0.000 2.391 138 W HA 0.474 5.134 4.660 -0.001 0.000 0.311 138 W C -0.354 176.125 176.519 -0.067 0.000 1.087 138 W CA -0.742 56.538 57.345 -0.108 0.000 1.209 138 W CB 0.859 30.184 29.460 -0.225 0.000 1.273 138 W HN 0.371 nan 8.180 nan 0.000 0.482 139 F N 4.862 124.755 119.950 -0.096 0.000 2.420 139 F HA 0.619 5.147 4.527 0.001 0.000 0.342 139 F C -1.259 174.508 175.800 -0.054 0.000 1.113 139 F CA -2.291 55.744 58.000 0.058 0.000 1.059 139 F CB 0.229 39.287 39.000 0.097 0.000 1.128 139 F HN 0.147 nan 8.300 nan 0.000 0.475 140 F N 6.370 126.267 119.950 -0.088 0.000 2.508 140 F HA 0.638 5.165 4.527 0.001 0.000 0.325 140 F C -0.363 175.245 175.800 -0.320 0.000 1.090 140 F CA -0.810 57.117 58.000 -0.122 0.000 0.945 140 F CB 1.666 40.797 39.000 0.219 0.000 1.156 140 F HN 0.195 nan 8.300 nan 0.000 0.463 141 I N 2.243 122.770 120.570 -0.071 0.000 2.608 141 I HA 0.309 4.480 4.170 0.002 0.000 0.295 141 I C -1.439 174.730 176.117 0.086 0.000 1.049 141 I CA -0.928 60.369 61.300 -0.005 0.000 1.063 141 I CB 2.238 40.173 38.000 -0.108 0.000 1.248 141 I HN 0.475 nan 8.210 nan 0.000 0.424 142 Y N 5.968 126.322 120.300 0.090 0.000 2.837 142 Y HA 0.264 4.815 4.550 0.001 0.000 0.356 142 Y C -1.647 174.296 175.900 0.072 0.000 1.035 142 Y CA -2.093 56.070 58.100 0.104 0.000 1.165 142 Y CB 0.381 38.956 38.460 0.192 0.000 1.147 142 Y HN 0.393 nan 8.280 nan 0.000 0.628 143 P HA -0.250 nan 4.420 nan 0.000 0.216 143 P C 0.537 177.895 177.300 0.097 0.000 1.154 143 P CA 1.873 65.022 63.100 0.082 0.000 0.865 143 P CB 0.635 32.343 31.700 0.013 0.000 0.789 144 E N 0.325 120.587 120.200 0.105 0.000 2.017 144 E HA -0.202 4.149 4.350 0.002 0.000 0.193 144 E C 2.272 178.940 176.600 0.114 0.000 0.997 144 E CA 1.367 57.827 56.400 0.101 0.000 0.804 144 E CB -0.922 28.841 29.700 0.106 0.000 0.757 144 E HN 0.312 nan 8.360 nan 0.000 0.448 145 Q N -0.729 119.167 119.800 0.160 0.000 2.331 145 Q HA 0.189 4.530 4.340 0.002 0.000 0.203 145 Q C 0.847 176.901 176.000 0.090 0.000 0.944 145 Q CA 0.845 56.716 55.803 0.113 0.000 0.892 145 Q CB 0.504 29.305 28.738 0.104 0.000 0.983 145 Q HN 0.395 nan 8.270 nan 0.000 0.482 146 G N 0.975 109.851 108.800 0.127 0.000 2.204 146 G HA2 -0.225 3.736 3.960 0.002 0.000 0.244 146 G HA3 -0.225 3.736 3.960 0.002 0.000 0.244 146 G C -0.042 174.932 174.900 0.123 0.000 1.062 146 G CA 0.392 45.561 45.100 0.115 0.000 0.798 146 G HN 0.411 nan 8.290 nan 0.000 0.496 147 I N -3.258 117.406 120.570 0.157 0.000 3.042 147 I HA 0.987 5.158 4.170 0.002 0.000 0.310 147 I C -0.047 176.249 176.117 0.297 0.000 1.117 147 I CA -1.201 60.191 61.300 0.153 0.000 1.003 147 I CB 2.366 40.342 38.000 -0.040 0.000 1.228 147 I HN 0.761 nan 8.210 nan 0.000 0.443 148 A N 1.868 124.930 122.820 0.403 0.000 2.556 148 A HA 0.958 5.279 4.320 0.002 0.000 0.294 148 A C -0.488 177.524 177.584 0.714 0.000 1.091 148 A CA -0.082 52.296 52.037 0.568 0.000 0.704 148 A CB 1.814 21.236 19.000 0.703 0.000 1.300 148 A HN 1.080 nan 8.150 nan 0.000 0.406 149 T N -2.687 112.331 114.554 0.773 0.000 2.754 149 T HA 0.728 5.079 4.350 0.002 0.000 0.296 149 T C -1.440 173.756 174.700 0.826 0.000 1.205 149 T CA -0.602 61.910 62.100 0.688 0.000 1.009 149 T CB 1.138 70.379 68.868 0.623 0.000 1.368 149 T HN 1.252 nan 8.240 nan 0.000 0.509 150 V N 2.312 122.576 119.914 0.582 0.000 2.623 150 V HA 0.475 4.596 4.120 0.002 0.000 0.304 150 V C -0.404 176.000 176.094 0.517 0.000 1.054 150 V CA -0.889 61.761 62.300 0.582 0.000 0.882 150 V CB 1.275 33.329 31.823 0.385 0.000 1.002 150 V HN 1.069 nan 8.190 nan 0.000 0.424 151 N N 2.437 121.576 118.700 0.732 0.000 2.681 151 N HA -0.214 4.527 4.740 0.002 0.000 0.250 151 N C -0.114 175.701 175.510 0.508 0.000 1.133 151 N CA 1.709 55.179 53.050 0.701 0.000 0.732 151 N CB -0.580 38.209 38.487 0.503 0.000 1.107 151 N HN 0.975 nan 8.380 nan 0.000 0.559 152 E N -0.147 120.280 120.200 0.378 0.000 2.388 152 E HA 0.510 4.861 4.350 0.002 0.000 0.289 152 E C -1.196 175.510 176.600 0.177 0.000 0.944 152 E CA -0.719 55.841 56.400 0.267 0.000 0.792 152 E CB 1.442 31.369 29.700 0.380 0.000 1.239 152 E HN 0.252 nan 8.360 nan 0.000 0.412 153 I N 0.003 120.569 120.570 -0.007 0.000 2.894 153 I HA 0.968 5.140 4.170 0.002 0.000 0.302 153 I C -1.022 174.821 176.117 -0.455 0.000 1.188 153 I CA -1.058 60.181 61.300 -0.101 0.000 1.014 153 I CB 2.139 40.043 38.000 -0.161 0.000 1.242 153 I HN 0.535 nan 8.210 nan 0.000 0.430 154 A N 3.489 125.757 122.820 -0.921 0.000 2.515 154 A HA 1.010 5.331 4.320 0.002 0.000 0.296 154 A C -1.278 176.015 177.584 -0.485 0.000 1.094 154 A CA -0.563 50.852 52.037 -1.037 0.000 0.718 154 A CB 1.819 19.810 19.000 -1.681 0.000 1.307 154 A HN 1.178 nan 8.150 nan 0.000 0.408 155 F N -2.731 117.041 119.950 -0.297 0.000 2.740 155 F HA 0.625 5.153 4.527 0.002 0.000 0.312 155 F C -3.503 172.074 175.800 -0.371 0.000 1.121 155 F CA -2.245 55.434 58.000 -0.537 0.000 0.977 155 F CB 0.260 38.959 39.000 -0.501 0.000 1.265 155 F HN 0.312 nan 8.300 nan 0.000 0.443 156 P HA 0.347 nan 4.420 nan 0.000 0.267 156 P C -0.424 176.909 177.300 0.054 0.000 1.200 156 P CA 0.224 63.281 63.100 -0.072 0.000 0.772 156 P CB 0.665 32.301 31.700 -0.107 0.000 0.855 157 A N 2.629 125.466 122.820 0.028 0.000 2.313 157 A HA 0.217 4.538 4.320 0.002 0.000 0.261 157 A C 0.645 178.243 177.584 0.023 0.000 1.090 157 A CA -0.368 51.704 52.037 0.058 0.000 0.807 157 A CB -0.558 18.467 19.000 0.042 0.000 1.055 157 A HN 0.723 nan 8.150 nan 0.000 0.492 158 N N -0.435 118.277 118.700 0.019 0.000 2.716 158 N HA -0.140 4.601 4.740 0.002 0.000 0.250 158 N C -0.584 174.905 175.510 -0.035 0.000 1.033 158 N CA 1.679 54.725 53.050 -0.006 0.000 0.727 158 N CB -1.214 37.273 38.487 0.000 0.000 0.950 158 N HN 0.694 nan 8.380 nan 0.000 0.541 159 T N 0.293 114.808 114.554 -0.065 0.000 2.916 159 T HA 0.426 4.777 4.350 0.002 0.000 0.298 159 T C -2.636 171.930 174.700 -0.223 0.000 1.031 159 T CA -1.047 60.974 62.100 -0.131 0.000 0.993 159 T CB 3.022 71.803 68.868 -0.145 0.000 1.045 159 T HN -0.187 nan 8.240 nan 0.000 0.454 160 P HA 0.412 nan 4.420 nan 0.000 0.276 160 P C -1.141 175.717 177.300 -0.737 0.000 1.230 160 P CA -0.423 62.458 63.100 -0.364 0.000 0.776 160 P CB 0.585 32.149 31.700 -0.228 0.000 0.888 161 V N 4.772 124.215 119.914 -0.786 0.000 2.588 161 V HA 0.344 4.465 4.120 0.002 0.000 0.304 161 V C -0.974 174.588 176.094 -0.888 0.000 1.042 161 V CA -0.532 61.141 62.300 -1.046 0.000 0.877 161 V CB 1.362 32.442 31.823 -1.238 0.000 0.996 161 V HN 0.334 nan 8.190 nan 0.000 0.425 162 Y N 3.956 123.776 120.300 -0.800 0.000 2.345 162 Y HA 0.615 5.166 4.550 0.002 0.000 0.331 162 Y C -0.441 175.034 175.900 -0.708 0.000 0.959 162 Y CA -2.086 55.534 58.100 -0.800 0.000 1.204 162 Y CB 0.975 39.030 38.460 -0.676 0.000 1.135 162 Y HN 0.471 nan 8.280 nan 0.000 0.477 163 F N 3.087 122.864 119.950 -0.287 0.000 2.391 163 F HA 0.439 4.968 4.527 0.003 0.000 0.359 163 F C 0.361 175.988 175.800 -0.288 0.000 1.122 163 F CA -0.942 56.863 58.000 -0.325 0.000 1.120 163 F CB 1.001 39.767 39.000 -0.390 0.000 1.142 163 F HN 0.173 nan 8.300 nan 0.000 0.483 164 K N 3.545 123.842 120.400 -0.172 0.000 2.263 164 K HA 0.613 4.934 4.320 0.002 0.000 0.272 164 K C -0.998 175.502 176.600 -0.166 0.000 1.033 164 K CA -0.553 55.607 56.287 -0.211 0.000 0.884 164 K CB 1.688 33.904 32.500 -0.473 0.000 1.107 164 K HN 0.323 nan 8.250 nan 0.000 0.460 165 V N 1.825 121.776 119.914 0.063 0.000 2.715 165 V HA 0.567 4.688 4.120 0.002 0.000 0.310 165 V C 0.033 176.300 176.094 0.288 0.000 1.054 165 V CA -0.671 61.705 62.300 0.127 0.000 0.928 165 V CB 1.898 33.682 31.823 -0.065 0.000 1.007 165 V HN 0.865 nan 8.190 nan 0.000 0.437 166 T N 1.429 116.142 114.554 0.264 0.000 2.739 166 T HA 0.580 4.932 4.350 0.002 0.000 0.303 166 T C -1.405 173.355 174.700 0.100 0.000 1.389 166 T CA -0.175 61.995 62.100 0.117 0.000 1.001 166 T CB 1.985 70.812 68.868 -0.068 0.000 1.436 166 T HN 0.937 nan 8.240 nan 0.000 0.500 167 S N 0.670 116.365 115.700 -0.008 0.000 2.548 167 S HA 0.505 4.977 4.470 0.002 0.000 0.286 167 S C 0.275 174.812 174.600 -0.104 0.000 1.098 167 S CA -0.557 57.644 58.200 0.002 0.000 0.930 167 S CB 1.173 64.393 63.200 0.032 0.000 1.070 167 S HN 0.799 nan 8.310 nan 0.000 0.480 168 N N 2.333 121.054 118.700 0.034 0.000 2.236 168 N HA 0.201 4.942 4.740 0.002 0.000 0.196 168 N C 0.341 175.950 175.510 0.164 0.000 1.114 168 N CA -0.017 53.158 53.050 0.208 0.000 0.859 168 N CB 0.570 39.232 38.487 0.292 0.000 0.982 168 N HN 0.361 nan 8.380 nan 0.000 0.493 169 S N -0.626 115.071 115.700 -0.006 0.000 4.294 169 S HA 0.453 4.924 4.470 0.002 0.000 0.254 169 S C -0.271 174.275 174.600 -0.090 0.000 1.087 169 S CA 0.152 58.340 58.200 -0.020 0.000 1.452 169 S CB -0.067 63.098 63.200 -0.057 0.000 1.502 169 S HN 0.066 nan 8.310 nan 0.000 0.698 170 V N 1.378 121.225 119.914 -0.112 0.000 3.766 170 V HA 0.446 4.567 4.120 0.002 0.000 0.286 170 V C 0.663 176.609 176.094 -0.246 0.000 1.055 170 V CA -0.368 61.830 62.300 -0.170 0.000 1.060 170 V CB -0.214 31.505 31.823 -0.173 0.000 1.210 170 V HN 0.859 nan 8.190 nan 0.000 0.457 171 M N 1.683 121.144 119.600 -0.232 0.000 2.180 171 M HA 0.412 4.893 4.480 0.002 0.000 0.358 171 M C -0.463 175.697 176.300 -0.233 0.000 1.233 171 M CA -0.062 55.162 55.300 -0.127 0.000 1.114 171 M CB 0.157 32.747 32.600 -0.017 0.000 1.594 171 M HN 0.899 nan 8.290 nan 0.000 0.467 172 H N 1.383 120.558 119.070 0.175 0.000 2.869 172 H HA 0.510 5.067 4.556 0.001 0.000 0.342 172 H C -1.262 174.232 175.328 0.275 0.000 1.250 172 H CA -0.852 55.328 56.048 0.219 0.000 1.217 172 H CB 2.115 31.959 29.762 0.136 0.000 1.917 172 H HN 0.614 nan 8.280 nan 0.000 0.586 173 S N 1.036 116.999 115.700 0.440 0.000 2.779 173 S HA 0.242 4.713 4.470 0.002 0.000 0.293 173 S C -1.333 173.512 174.600 0.407 0.000 1.150 173 S CA -0.662 57.621 58.200 0.138 0.000 1.057 173 S CB -0.110 62.972 63.200 -0.196 0.000 1.021 173 S HN 0.417 nan 8.310 nan 0.000 0.485 174 F N 7.232 127.288 119.950 0.177 0.000 2.438 174 F HA 0.634 5.164 4.527 0.004 0.000 0.360 174 F C -1.059 174.795 175.800 0.090 0.000 1.118 174 F CA -0.362 57.625 58.000 -0.021 0.000 1.164 174 F CB 0.229 39.121 39.000 -0.180 0.000 1.131 174 F HN 0.566 nan 8.300 nan 0.000 0.527 175 F N 7.752 127.499 119.950 -0.339 0.000 2.569 175 F HA 0.614 5.141 4.527 -0.000 0.000 0.312 175 F C -1.474 174.094 175.800 -0.388 0.000 1.109 175 F CA -2.159 55.685 58.000 -0.259 0.000 0.919 175 F CB 1.503 40.430 39.000 -0.122 0.000 1.211 175 F HN 0.287 nan 8.300 nan 0.000 0.446 176 I N 8.562 128.774 120.570 -0.597 0.000 2.623 176 I HA 0.235 4.406 4.170 0.002 0.000 0.275 176 I C -1.983 173.646 176.117 -0.814 0.000 1.108 176 I CA -1.653 59.243 61.300 -0.673 0.000 1.120 176 I CB 1.706 39.524 38.000 -0.303 0.000 1.249 176 I HN 0.395 nan 8.210 nan 0.000 0.500 177 P HA -0.186 nan 4.420 nan 0.000 0.218 177 P C 1.416 178.570 177.300 -0.243 0.000 1.154 177 P CA 1.461 64.097 63.100 -0.773 0.000 0.872 177 P CB 0.098 31.454 31.700 -0.572 0.000 0.790 178 R N -1.471 118.939 120.500 -0.151 0.000 2.313 178 R HA 0.087 4.428 4.340 0.002 0.000 0.199 178 R C 0.835 177.127 176.300 -0.013 0.000 0.958 178 R CA 0.401 56.507 56.100 0.009 0.000 1.047 178 R CB -0.243 30.162 30.300 0.173 0.000 0.955 178 R HN 0.190 nan 8.270 nan 0.000 0.481 179 L N -1.144 120.025 121.223 -0.090 0.000 2.766 179 L HA 0.299 4.640 4.340 0.002 0.000 0.242 179 L C 0.887 177.758 176.870 0.001 0.000 1.136 179 L CA 0.448 55.228 54.840 -0.100 0.000 0.933 179 L CB 0.627 42.587 42.059 -0.165 0.000 1.241 179 L HN 0.240 nan 8.230 nan 0.000 0.522 180 G N 0.329 109.157 108.800 0.046 0.000 2.341 180 G HA2 -0.282 3.680 3.960 0.002 0.000 0.292 180 G HA3 -0.282 3.680 3.960 0.002 0.000 0.292 180 G C 0.188 175.205 174.900 0.196 0.000 1.021 180 G CA 0.702 45.894 45.100 0.152 0.000 0.905 180 G HN 0.363 nan 8.290 nan 0.000 0.508 181 S N -0.761 115.070 115.700 0.219 0.000 2.482 181 S HA 0.767 5.238 4.470 0.002 0.000 0.303 181 S C -0.309 174.504 174.600 0.356 0.000 1.091 181 S CA -0.360 57.977 58.200 0.228 0.000 1.057 181 S CB 2.182 65.484 63.200 0.169 0.000 1.031 181 S HN 1.011 nan 8.310 nan 0.000 0.485 182 Q N 1.516 121.473 119.800 0.262 0.000 2.435 182 Q HA 0.834 5.175 4.340 0.002 0.000 0.282 182 Q C -2.093 173.999 176.000 0.152 0.000 1.020 182 Q CA -0.641 55.288 55.803 0.210 0.000 0.820 182 Q CB 1.400 30.109 28.738 -0.047 0.000 1.436 182 Q HN 0.553 nan 8.270 nan 0.000 0.395 183 I N 1.915 122.564 120.570 0.131 0.000 2.771 183 I HA 0.388 4.559 4.170 0.002 0.000 0.291 183 I C -1.841 174.330 176.117 0.089 0.000 1.527 183 I CA -0.171 61.206 61.300 0.127 0.000 1.024 183 I CB 1.807 39.878 38.000 0.118 0.000 1.388 183 I HN 0.773 nan 8.210 nan 0.000 0.447 184 Y N 4.362 124.745 120.300 0.138 0.000 2.316 184 Y HA 0.743 5.295 4.550 0.002 0.000 0.324 184 Y C 0.554 176.542 175.900 0.147 0.000 1.267 184 Y CA -0.128 58.064 58.100 0.154 0.000 1.311 184 Y CB 1.345 39.861 38.460 0.094 0.000 1.267 184 Y HN 0.613 nan 8.280 nan 0.000 0.516 185 A N 3.645 126.668 122.820 0.338 0.000 2.332 185 A HA 0.791 5.112 4.320 0.002 0.000 0.300 185 A C -0.971 176.705 177.584 0.154 0.000 1.153 185 A CA -0.690 51.488 52.037 0.235 0.000 0.764 185 A CB 0.398 19.574 19.000 0.294 0.000 1.174 185 A HN 0.769 nan 8.150 nan 0.000 0.467 186 M N 1.924 121.557 119.600 0.055 0.000 2.530 186 M HA 0.628 5.110 4.480 0.002 0.000 0.307 186 M C 0.248 176.441 176.300 -0.180 0.000 1.161 186 M CA -0.510 54.761 55.300 -0.049 0.000 0.903 186 M CB 2.317 34.894 32.600 -0.039 0.000 1.711 186 M HN 0.784 nan 8.290 nan 0.000 0.451 187 A N 0.971 123.580 122.820 -0.351 0.000 2.445 187 A HA 0.571 4.892 4.320 0.002 0.000 0.242 187 A C 1.204 178.453 177.584 -0.558 0.000 1.075 187 A CA 0.679 52.244 52.037 -0.786 0.000 0.777 187 A CB -0.493 17.720 19.000 -1.312 0.000 1.013 187 A HN 1.329 nan 8.150 nan 0.000 0.493 188 G N 0.303 108.799 108.800 -0.508 0.000 2.253 188 G HA2 -0.202 3.759 3.960 0.002 0.000 0.251 188 G HA3 -0.202 3.759 3.960 0.002 0.000 0.251 188 G C 0.219 175.090 174.900 -0.050 0.000 0.998 188 G CA 0.793 45.852 45.100 -0.067 0.000 0.621 188 G HN 0.755 nan 8.290 nan 0.000 0.524 189 M N -0.368 119.178 119.600 -0.090 0.000 2.761 189 M HA 0.627 5.108 4.480 0.002 0.000 0.305 189 M C -0.158 176.133 176.300 -0.015 0.000 1.235 189 M CA -0.752 54.527 55.300 -0.035 0.000 0.850 189 M CB 1.654 34.242 32.600 -0.020 0.000 1.744 189 M HN 0.199 nan 8.290 nan 0.000 0.480 190 Q N 1.602 121.427 119.800 0.042 0.000 2.310 190 Q HA 0.513 4.854 4.340 0.002 0.000 0.270 190 Q C -1.262 174.808 176.000 0.116 0.000 1.025 190 Q CA -0.285 55.594 55.803 0.127 0.000 0.772 190 Q CB 1.811 30.668 28.738 0.198 0.000 1.253 190 Q HN 0.883 nan 8.270 nan 0.000 0.450 191 T N 1.226 115.854 114.554 0.124 0.000 2.936 191 T HA 0.740 5.091 4.350 0.002 0.000 0.282 191 T C -0.175 174.579 174.700 0.089 0.000 1.003 191 T CA -0.846 61.313 62.100 0.098 0.000 1.005 191 T CB 1.667 70.599 68.868 0.105 0.000 1.097 191 T HN 0.588 nan 8.240 nan 0.000 0.532 192 R N -0.157 120.395 120.500 0.087 0.000 2.795 192 R HA 0.781 5.122 4.340 0.002 0.000 0.275 192 R C -1.410 174.977 176.300 0.144 0.000 0.981 192 R CA -0.883 55.279 56.100 0.102 0.000 0.917 192 R CB 2.081 32.456 30.300 0.126 0.000 1.202 192 R HN 0.585 nan 8.270 nan 0.000 0.469 193 L N 1.656 122.989 121.223 0.184 0.000 2.472 193 L HA 0.528 4.870 4.340 0.002 0.000 0.260 193 L C -1.342 175.696 176.870 0.280 0.000 0.963 193 L CA -0.633 54.354 54.840 0.244 0.000 0.829 193 L CB 2.321 44.486 42.059 0.177 0.000 1.348 193 L HN 0.736 nan 8.230 nan 0.000 0.408 194 H N 5.202 124.357 119.070 0.142 0.000 2.637 194 H HA 0.718 5.275 4.556 0.002 0.000 0.363 194 H C -1.096 174.306 175.328 0.124 0.000 1.131 194 H CA -0.743 55.400 56.048 0.157 0.000 1.183 194 H CB 2.730 32.541 29.762 0.081 0.000 1.637 194 H HN 0.368 nan 8.280 nan 0.000 0.531 195 L N 0.490 121.797 121.223 0.141 0.000 2.838 195 L HA 0.573 4.914 4.340 0.002 0.000 0.266 195 L C -1.714 175.114 176.870 -0.069 0.000 1.040 195 L CA -0.888 53.985 54.840 0.056 0.000 0.906 195 L CB 1.789 43.899 42.059 0.085 0.000 1.501 195 L HN 0.612 nan 8.230 nan 0.000 0.407 196 I N 1.175 121.714 120.570 -0.053 0.000 2.534 196 I HA 0.627 4.798 4.170 0.002 0.000 0.288 196 I C 0.011 176.093 176.117 -0.057 0.000 1.077 196 I CA -0.671 60.585 61.300 -0.073 0.000 1.051 196 I CB 2.174 40.154 38.000 -0.034 0.000 1.234 196 I HN 0.911 nan 8.210 nan 0.000 0.425 197 A N 5.082 127.886 122.820 -0.028 0.000 2.276 197 A HA 0.300 4.621 4.320 0.002 0.000 0.300 197 A C 0.984 178.567 177.584 -0.001 0.000 1.235 197 A CA -0.626 51.378 52.037 -0.054 0.000 0.867 197 A CB 0.152 19.192 19.000 0.066 0.000 1.137 197 A HN 0.836 nan 8.150 nan 0.000 0.527 198 N N 2.210 120.905 118.700 -0.008 0.000 2.396 198 N HA -0.079 4.662 4.740 0.002 0.000 0.180 198 N C -0.071 175.476 175.510 0.063 0.000 1.028 198 N CA 0.902 53.969 53.050 0.028 0.000 0.893 198 N CB 0.081 38.583 38.487 0.025 0.000 0.967 198 N HN 0.800 nan 8.380 nan 0.000 0.440 199 E N -0.025 120.248 120.200 0.122 0.000 2.367 199 E HA 0.492 4.843 4.350 0.002 0.000 0.273 199 E C -2.962 173.745 176.600 0.178 0.000 0.903 199 E CA -2.321 54.158 56.400 0.131 0.000 0.764 199 E CB 1.740 31.514 29.700 0.123 0.000 1.252 199 E HN -0.044 nan 8.360 nan 0.000 0.446 200 P HA 0.285 nan 4.420 nan 0.000 0.269 200 P C -0.210 177.079 177.300 -0.018 0.000 1.215 200 P CA 0.388 63.508 63.100 0.033 0.000 0.780 200 P CB 0.578 32.275 31.700 -0.005 0.000 0.898 201 G N 0.063 108.811 108.800 -0.086 0.000 2.347 201 G HA2 0.144 4.106 3.960 0.002 0.000 0.477 201 G HA3 0.144 4.106 3.960 0.002 0.000 0.477 201 G C -1.306 173.397 174.900 -0.329 0.000 1.349 201 G CA -0.832 44.128 45.100 -0.233 0.000 1.000 201 G HN 0.470 nan 8.290 nan 0.000 0.605 202 T N 0.603 114.927 114.554 -0.382 0.000 2.837 202 T HA 0.631 4.982 4.350 0.002 0.000 0.285 202 T C -1.034 173.365 174.700 -0.502 0.000 0.984 202 T CA 0.153 62.069 62.100 -0.307 0.000 1.049 202 T CB 1.026 69.787 68.868 -0.178 0.000 0.947 202 T HN 0.432 nan 8.240 nan 0.000 0.472 203 Y N 1.060 121.297 120.300 -0.104 0.000 2.350 203 Y HA 0.333 4.884 4.550 0.002 0.000 0.338 203 Y C 0.269 176.058 175.900 -0.185 0.000 0.961 203 Y CA -1.282 56.747 58.100 -0.118 0.000 1.100 203 Y CB 1.085 39.502 38.460 -0.071 0.000 1.179 203 Y HN 0.533 nan 8.280 nan 0.000 0.454 204 D N 1.917 122.235 120.400 -0.138 0.000 2.389 204 D HA 0.359 5.001 4.640 0.002 0.000 0.247 204 D C 0.214 176.178 176.300 -0.558 0.000 1.128 204 D CA 0.371 54.195 54.000 -0.293 0.000 0.884 204 D CB 1.398 42.054 40.800 -0.240 0.000 1.194 204 D HN 0.781 nan 8.370 nan 0.000 0.441 205 G N 0.737 108.938 108.800 -0.999 0.000 2.482 205 G HA2 0.693 4.655 3.960 0.002 0.000 0.317 205 G HA3 0.693 4.655 3.960 0.002 0.000 0.317 205 G C -0.441 173.797 174.900 -1.103 0.000 1.241 205 G CA -0.687 43.323 45.100 -1.817 0.000 0.967 205 G HN 0.526 nan 8.290 nan 0.000 0.482 206 I N -1.699 118.479 120.570 -0.652 0.000 3.191 206 I HA 0.697 4.868 4.170 0.002 0.000 0.313 206 I C -0.900 175.334 176.117 0.196 0.000 1.193 206 I CA -1.292 59.929 61.300 -0.132 0.000 0.968 206 I CB 2.193 40.144 38.000 -0.082 0.000 1.262 206 I HN 0.545 nan 8.210 nan 0.000 0.456 207 C N 3.531 123.053 119.300 0.370 0.000 2.239 207 C HA 0.793 5.255 4.460 0.002 0.000 0.325 207 C C 1.255 176.495 174.990 0.416 0.000 1.231 207 C CA 0.070 59.424 59.018 0.559 0.000 1.652 207 C CB -0.204 27.826 27.740 0.484 0.000 2.284 207 C HN 0.890 nan 8.230 nan 0.000 0.499 208 A N 4.603 127.654 122.820 0.385 0.000 2.359 208 A HA 0.317 4.639 4.320 0.002 0.000 0.240 208 A C 0.551 178.288 177.584 0.255 0.000 1.306 208 A CA 0.281 52.497 52.037 0.299 0.000 0.898 208 A CB -0.224 18.860 19.000 0.141 0.000 0.956 208 A HN 0.909 nan 8.150 nan 0.000 0.497 209 E N 0.780 121.190 120.200 0.350 0.000 2.278 209 E HA 0.394 4.745 4.350 0.002 0.000 0.272 209 E C -0.666 175.915 176.600 -0.031 0.000 0.890 209 E CA -0.831 55.665 56.400 0.161 0.000 0.770 209 E CB 1.452 31.275 29.700 0.205 0.000 1.212 209 E HN 0.466 nan 8.360 nan 0.000 0.415 210 I N 1.577 121.962 120.570 -0.308 0.000 2.741 210 I HA 0.041 4.212 4.170 0.002 0.000 0.288 210 I C 0.561 176.592 176.117 -0.143 0.000 1.192 210 I CA -0.237 60.755 61.300 -0.514 0.000 1.426 210 I CB -0.209 37.593 38.000 -0.330 0.000 1.367 210 I HN 0.576 nan 8.210 nan 0.000 0.563 211 C N 3.274 122.581 119.300 0.011 0.000 3.359 211 C HA 0.845 5.306 4.460 0.002 0.000 0.258 211 C C 0.632 175.846 174.990 0.373 0.000 1.840 211 C CA -0.075 59.045 59.018 0.171 0.000 1.746 211 C CB -0.977 26.908 27.740 0.242 0.000 3.306 211 C HN 1.553 nan 8.230 nan 0.000 0.485 212 G N 1.413 110.328 108.800 0.191 0.000 2.422 212 G HA2 0.124 4.085 3.960 0.002 0.000 0.607 212 G HA3 0.124 4.085 3.960 0.002 0.000 0.607 212 G C -2.086 172.663 174.900 -0.253 0.000 1.270 212 G CA -0.171 44.993 45.100 0.106 0.000 0.992 212 G HN -0.005 nan 8.290 nan 0.000 0.499 213 P HA -0.123 nan 4.420 nan 0.000 0.216 213 P C 1.764 178.621 177.300 -0.739 0.000 1.167 213 P CA 2.661 65.370 63.100 -0.651 0.000 0.933 213 P CB -0.119 31.090 31.700 -0.820 0.000 0.793 214 G N -2.290 105.666 108.800 -1.407 0.000 3.374 214 G HA2 -0.090 3.872 3.960 0.002 0.000 0.252 214 G HA3 -0.090 3.872 3.960 0.002 0.000 0.252 214 G C 0.961 175.591 174.900 -0.449 0.000 1.326 214 G CA 0.049 44.623 45.100 -0.876 0.000 1.133 214 G HN 0.323 nan 8.290 nan 0.000 0.528 215 H N 1.042 119.912 119.070 -0.333 0.000 2.270 215 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 215 H C 2.542 177.857 175.328 -0.022 0.000 1.077 215 H CA 2.176 58.201 56.048 -0.038 0.000 1.294 215 H CB 0.017 29.783 29.762 0.007 0.000 1.371 215 H HN 0.251 nan 8.280 nan 0.000 0.491 216 S N -0.914 114.661 115.700 -0.208 0.000 2.419 216 S HA -0.073 4.398 4.470 0.002 0.000 0.233 216 S C 1.956 176.480 174.600 -0.125 0.000 1.016 216 S CA 0.989 59.093 58.200 -0.159 0.000 0.974 216 S CB -0.313 62.894 63.200 0.011 0.000 0.786 216 S HN 0.702 nan 8.310 nan 0.000 0.492 217 G N 0.117 108.731 108.800 -0.310 0.000 3.337 217 G HA2 0.245 4.206 3.960 0.002 0.000 0.246 217 G HA3 0.245 4.206 3.960 0.002 0.000 0.246 217 G C 0.375 175.169 174.900 -0.176 0.000 1.131 217 G CA -0.428 44.462 45.100 -0.350 0.000 0.773 217 G HN 0.438 nan 8.290 nan 0.000 0.544 218 M N 1.855 121.392 119.600 -0.105 0.000 3.690 218 M HA 0.339 4.820 4.480 0.002 0.000 0.209 218 M C -0.242 176.251 176.300 0.321 0.000 1.403 218 M CA 0.156 55.471 55.300 0.024 0.000 1.621 218 M CB -0.444 32.133 32.600 -0.038 0.000 1.056 218 M HN -0.086 nan 8.290 nan 0.000 0.593 219 K N 1.692 122.286 120.400 0.325 0.000 2.313 219 K HA 0.803 5.124 4.320 0.002 0.000 0.235 219 K C -0.964 175.909 176.600 0.455 0.000 1.035 219 K CA -0.761 55.704 56.287 0.296 0.000 0.868 219 K CB 1.843 34.384 32.500 0.068 0.000 1.232 219 K HN 0.362 nan 8.250 nan 0.000 0.459 220 F N -1.893 118.163 119.950 0.176 0.000 2.711 220 F HA 0.590 5.120 4.527 0.005 0.000 0.313 220 F C -1.574 174.251 175.800 0.041 0.000 1.141 220 F CA -1.249 56.856 58.000 0.175 0.000 0.941 220 F CB 1.277 40.422 39.000 0.241 0.000 1.349 220 F HN 0.160 nan 8.300 nan 0.000 0.464 221 K N 1.147 121.726 120.400 0.297 0.000 2.371 221 K HA 0.824 5.145 4.320 0.002 0.000 0.251 221 K C -1.502 175.220 176.600 0.202 0.000 0.934 221 K CA -1.182 55.181 56.287 0.128 0.000 0.798 221 K CB 2.476 35.015 32.500 0.065 0.000 1.204 221 K HN 0.946 nan 8.250 nan 0.000 0.427 222 A N 3.448 126.353 122.820 0.143 0.000 2.318 222 A HA 0.637 4.958 4.320 0.002 0.000 0.317 222 A C -0.665 176.856 177.584 -0.104 0.000 1.159 222 A CA -0.748 51.332 52.037 0.073 0.000 0.799 222 A CB 0.255 19.435 19.000 0.299 0.000 1.194 222 A HN 0.697 nan 8.150 nan 0.000 0.479 223 I N 2.373 122.723 120.570 -0.367 0.000 2.355 223 I HA 0.469 4.640 4.170 0.002 0.000 0.288 223 I C 0.593 176.332 176.117 -0.631 0.000 0.999 223 I CA -0.261 60.810 61.300 -0.381 0.000 1.163 223 I CB 1.884 39.688 38.000 -0.327 0.000 1.316 223 I HN 0.673 nan 8.210 nan 0.000 0.454 224 A N 5.038 127.619 122.820 -0.398 0.000 2.279 224 A HA 0.552 4.874 4.320 0.002 0.000 0.306 224 A C 0.539 178.010 177.584 -0.187 0.000 1.300 224 A CA -0.442 51.377 52.037 -0.362 0.000 0.925 224 A CB -0.037 18.967 19.000 0.007 0.000 1.152 224 A HN 0.748 nan 8.150 nan 0.000 0.544 225 T N 0.638 115.081 114.554 -0.185 0.000 2.828 225 T HA 0.425 4.776 4.350 0.002 0.000 0.290 225 T C -1.962 172.718 174.700 -0.032 0.000 1.019 225 T CA -1.329 60.722 62.100 -0.083 0.000 1.031 225 T CB 0.759 69.611 68.868 -0.028 0.000 1.001 225 T HN 0.288 nan 8.240 nan 0.000 0.531 226 P HA 0.173 nan 4.420 nan 0.000 0.231 226 P C -0.328 176.978 177.300 0.010 0.000 1.168 226 P CA 0.702 63.801 63.100 -0.001 0.000 0.779 226 P CB 0.008 31.706 31.700 -0.002 0.000 0.844 227 D N -4.014 116.399 120.400 0.022 0.000 2.725 227 D HA 0.075 4.717 4.640 0.002 0.000 0.292 227 D C 0.475 176.818 176.300 0.072 0.000 1.288 227 D CA -0.868 53.152 54.000 0.034 0.000 0.784 227 D CB 0.354 41.171 40.800 0.029 0.000 1.308 227 D HN -0.287 nan 8.370 nan 0.000 0.429 228 R N -0.035 120.515 120.500 0.085 0.000 2.115 228 R HA 0.070 4.411 4.340 0.002 0.000 0.230 228 R C 1.860 178.272 176.300 0.187 0.000 1.111 228 R CA 1.688 57.888 56.100 0.167 0.000 0.976 228 R CB -0.506 29.874 30.300 0.134 0.000 0.870 228 R HN 0.490 nan 8.270 nan 0.000 0.445 229 A N 0.804 123.684 122.820 0.100 0.000 1.902 229 A HA -0.115 4.206 4.320 0.002 0.000 0.217 229 A C 2.354 179.971 177.584 0.055 0.000 1.181 229 A CA 1.679 53.752 52.037 0.061 0.000 0.623 229 A CB -0.796 18.226 19.000 0.036 0.000 0.818 229 A HN 0.532 nan 8.150 nan 0.000 0.443 230 A N -1.253 121.609 122.820 0.070 0.000 1.969 230 A HA 0.004 4.325 4.320 0.002 0.000 0.218 230 A C 2.006 179.648 177.584 0.096 0.000 1.169 230 A CA 1.562 53.636 52.037 0.060 0.000 0.635 230 A CB -0.648 18.379 19.000 0.044 0.000 0.810 230 A HN 0.781 nan 8.150 nan 0.000 0.445 231 F N 1.381 121.331 119.950 0.000 0.000 2.163 231 F HA -0.099 4.429 4.527 0.001 0.000 0.297 231 F C 1.413 177.266 175.800 0.087 0.000 1.094 231 F CA 1.746 59.755 58.000 0.014 0.000 1.290 231 F CB -0.205 38.790 39.000 -0.008 0.000 1.017 231 F HN 0.214 nan 8.300 nan 0.000 0.483 232 D N 0.123 120.412 120.400 -0.185 0.000 2.310 232 D HA -0.146 4.495 4.640 0.002 0.000 0.212 232 D C 2.088 178.272 176.300 -0.192 0.000 0.965 232 D CA 0.913 54.749 54.000 -0.272 0.000 0.879 232 D CB -0.248 40.500 40.800 -0.087 0.000 0.921 232 D HN 0.533 nan 8.370 nan 0.000 0.510 233 Q N -0.779 118.963 119.800 -0.097 0.000 2.062 233 Q HA -0.106 4.235 4.340 0.002 0.000 0.196 233 Q C 2.005 177.952 176.000 -0.087 0.000 0.967 233 Q CA 0.708 56.467 55.803 -0.074 0.000 0.832 233 Q CB -0.158 28.567 28.738 -0.023 0.000 0.899 233 Q HN 0.338 nan 8.270 nan 0.000 0.442 234 W N 0.971 122.111 121.300 -0.267 0.000 2.321 234 W HA -0.253 4.407 4.660 0.001 0.000 0.306 234 W C 1.791 178.055 176.519 -0.426 0.000 1.217 234 W CA 1.482 58.639 57.345 -0.313 0.000 1.257 234 W CB -0.212 29.104 29.460 -0.241 0.000 1.145 234 W HN -0.137 nan 8.180 nan 0.000 0.509 235 V N 1.229 120.967 119.914 -0.294 0.000 2.295 235 V HA -0.309 3.812 4.120 0.002 0.000 0.246 235 V C 2.576 178.418 176.094 -0.419 0.000 1.049 235 V CA 2.283 64.299 62.300 -0.473 0.000 1.024 235 V CB -1.737 29.803 31.823 -0.472 0.000 0.648 235 V HN 0.344 nan 8.190 nan 0.000 0.447 236 A N 0.060 122.699 122.820 -0.301 0.000 1.883 236 A HA -0.330 3.992 4.320 0.002 0.000 0.217 236 A C 2.329 179.751 177.584 -0.271 0.000 1.186 236 A CA 2.488 54.387 52.037 -0.230 0.000 0.624 236 A CB -0.616 18.286 19.000 -0.162 0.000 0.822 236 A HN 0.568 nan 8.150 nan 0.000 0.444 237 K N -0.280 119.920 120.400 -0.333 0.000 2.113 237 K HA -0.149 4.172 4.320 0.002 0.000 0.208 237 K C 2.046 178.354 176.600 -0.487 0.000 1.047 237 K CA 1.497 57.559 56.287 -0.375 0.000 0.928 237 K CB -0.371 31.874 32.500 -0.425 0.000 0.716 237 K HN 0.373 nan 8.250 nan 0.000 0.446 238 A N 1.090 123.492 122.820 -0.697 0.000 1.930 238 A HA -0.133 4.188 4.320 0.002 0.000 0.217 238 A C 1.847 179.250 177.584 -0.303 0.000 1.175 238 A CA 1.561 53.202 52.037 -0.660 0.000 0.627 238 A CB -0.287 18.201 19.000 -0.854 0.000 0.815 238 A HN 0.334 nan 8.150 nan 0.000 0.443 239 K N -0.535 119.711 120.400 -0.256 0.000 2.365 239 K HA -0.044 4.277 4.320 0.002 0.000 0.199 239 K C 1.696 178.237 176.600 -0.099 0.000 1.045 239 K CA 0.893 57.098 56.287 -0.137 0.000 0.962 239 K CB -0.026 32.402 32.500 -0.120 0.000 0.759 239 K HN 0.593 nan 8.250 nan 0.000 0.469 240 Q N 0.162 119.886 119.800 -0.125 0.000 2.444 240 Q HA 0.043 4.384 4.340 0.002 0.000 0.206 240 Q C 0.213 176.179 176.000 -0.057 0.000 0.948 240 Q CA -0.063 55.690 55.803 -0.084 0.000 0.946 240 Q CB 0.613 29.293 28.738 -0.095 0.000 1.027 240 Q HN 0.007 nan 8.270 nan 0.000 0.513 241 S N 1.455 117.122 115.700 -0.054 0.000 2.564 241 S HA 0.092 4.563 4.470 0.002 0.000 0.278 241 S C -1.500 173.104 174.600 0.007 0.000 1.333 241 S CA -1.417 56.770 58.200 -0.021 0.000 1.048 241 S CB 0.744 63.934 63.200 -0.016 0.000 0.900 241 S HN 0.099 nan 8.310 nan 0.000 0.505 242 P HA 0.032 nan 4.420 nan 0.000 0.230 242 P C -0.415 176.925 177.300 0.066 0.000 1.168 242 P CA 0.241 63.359 63.100 0.030 0.000 0.793 242 P CB 0.034 31.745 31.700 0.018 0.000 0.851 243 N N 1.236 119.983 118.700 0.079 0.000 2.525 243 N HA 0.186 4.928 4.740 0.002 0.000 0.271 243 N C 0.641 176.343 175.510 0.321 0.000 1.194 243 N CA 0.599 53.764 53.050 0.193 0.000 0.964 243 N CB 0.793 39.374 38.487 0.157 0.000 1.126 243 N HN 0.157 nan 8.380 nan 0.000 0.452 244 T N -2.487 112.274 114.554 0.345 0.000 2.887 244 T HA 0.572 4.923 4.350 0.002 0.000 0.292 244 T C -0.137 174.662 174.700 0.164 0.000 1.087 244 T CA -0.839 61.427 62.100 0.276 0.000 1.009 244 T CB 1.684 70.639 68.868 0.145 0.000 1.203 244 T HN 0.293 nan 8.240 nan 0.000 0.518 245 M N 1.720 121.351 119.600 0.052 0.000 3.402 245 M HA 0.510 4.991 4.480 0.002 0.000 0.372 245 M C 0.420 176.733 176.300 0.021 0.000 1.610 245 M CA -0.213 55.024 55.300 -0.106 0.000 0.650 245 M CB 0.196 32.628 32.600 -0.279 0.000 1.421 245 M HN 0.633 nan 8.290 nan 0.000 0.493 246 S N 1.067 116.790 115.700 0.039 0.000 2.582 246 S HA 0.243 4.714 4.470 0.002 0.000 0.234 246 S C -0.400 174.216 174.600 0.026 0.000 0.961 246 S CA -0.091 58.135 58.200 0.043 0.000 0.953 246 S CB -0.263 62.968 63.200 0.052 0.000 0.800 246 S HN 0.739 nan 8.310 nan 0.000 0.471 247 D N -2.229 118.182 120.400 0.019 0.000 2.622 247 D HA 0.186 4.828 4.640 0.002 0.000 0.255 247 D C 1.181 177.493 176.300 0.020 0.000 1.246 247 D CA -0.219 53.789 54.000 0.012 0.000 0.795 247 D CB 0.606 41.414 40.800 0.013 0.000 1.369 247 D HN 0.014 nan 8.370 nan 0.000 0.425 248 M N 0.725 120.332 119.600 0.011 0.000 2.149 248 M HA 0.123 4.604 4.480 0.002 0.000 0.261 248 M C 2.227 178.557 176.300 0.050 0.000 1.064 248 M CA 3.100 58.416 55.300 0.027 0.000 1.102 248 M CB -1.825 30.776 32.600 0.001 0.000 1.369 248 M HN 0.733 nan 8.290 nan 0.000 0.408 249 A N -0.183 122.651 122.820 0.024 0.000 2.066 249 A HA 0.402 4.723 4.320 0.002 0.000 0.218 249 A C 2.592 180.177 177.584 0.001 0.000 1.157 249 A CA 1.845 53.889 52.037 0.012 0.000 0.670 249 A CB -0.941 18.063 19.000 0.006 0.000 0.804 249 A HN 1.192 nan 8.150 nan 0.000 0.453 250 A N -0.995 121.828 122.820 0.005 0.000 1.855 250 A HA 0.110 4.431 4.320 0.002 0.000 0.213 250 A C 1.972 179.503 177.584 -0.089 0.000 1.195 250 A CA 1.273 53.288 52.037 -0.037 0.000 0.610 250 A CB -0.708 18.266 19.000 -0.043 0.000 0.837 250 A HN 0.561 nan 8.150 nan 0.000 0.444 251 F N 1.145 120.979 119.950 -0.194 0.000 2.095 251 F HA -0.173 4.356 4.527 0.003 0.000 0.298 251 F C 2.291 177.975 175.800 -0.193 0.000 1.104 251 F CA 2.202 60.053 58.000 -0.248 0.000 1.232 251 F CB -0.006 38.885 39.000 -0.181 0.000 0.987 251 F HN 0.218 nan 8.300 nan 0.000 0.475 252 E N 0.249 120.427 120.200 -0.038 0.000 2.204 252 E HA -0.152 4.199 4.350 0.002 0.000 0.194 252 E C 2.110 178.611 176.600 -0.164 0.000 0.989 252 E CA 0.682 57.018 56.400 -0.106 0.000 0.824 252 E CB -0.284 29.423 29.700 0.011 0.000 0.756 252 E HN 0.396 nan 8.360 nan 0.000 0.477 253 K N 0.676 120.995 120.400 -0.135 0.000 2.148 253 K HA -0.079 4.242 4.320 0.002 0.000 0.204 253 K C 2.168 178.674 176.600 -0.157 0.000 1.050 253 K CA 0.336 56.556 56.287 -0.110 0.000 0.942 253 K CB -0.365 32.096 32.500 -0.065 0.000 0.724 253 K HN 0.130 nan 8.250 nan 0.000 0.446 254 L N 0.941 122.009 121.223 -0.258 0.000 2.072 254 L HA 0.042 4.383 4.340 0.002 0.000 0.205 254 L C 2.083 178.744 176.870 -0.347 0.000 1.079 254 L CA 1.735 56.397 54.840 -0.297 0.000 0.752 254 L CB -0.803 40.980 42.059 -0.460 0.000 0.906 254 L HN 0.079 nan 8.230 nan 0.000 0.436 255 A N 0.331 122.859 122.820 -0.487 0.000 2.024 255 A HA 0.128 4.450 4.320 0.002 0.000 0.220 255 A C 1.560 178.981 177.584 -0.272 0.000 1.164 255 A CA 0.826 52.599 52.037 -0.441 0.000 0.643 255 A CB -1.377 17.330 19.000 -0.490 0.000 0.806 255 A HN 0.575 nan 8.150 nan 0.000 0.451 256 A N 0.448 123.149 122.820 -0.199 0.000 2.561 256 A HA 0.413 4.734 4.320 0.002 0.000 0.234 256 A C -2.141 175.377 177.584 -0.109 0.000 1.055 256 A CA -0.844 51.118 52.037 -0.126 0.000 0.756 256 A CB -0.616 18.338 19.000 -0.078 0.000 0.986 256 A HN 0.247 nan 8.150 nan 0.000 0.505 257 P HA 0.061 nan 4.420 nan 0.000 0.255 257 P C -0.261 177.123 177.300 0.139 0.000 1.173 257 P CA 0.933 64.036 63.100 0.005 0.000 0.780 257 P CB 0.192 31.963 31.700 0.118 0.000 0.758 258 S N 2.049 117.854 115.700 0.175 0.000 2.618 258 S HA 0.669 5.141 4.470 0.002 0.000 0.277 258 S C -0.973 173.778 174.600 0.251 0.000 1.138 258 S CA -0.930 57.377 58.200 0.178 0.000 0.844 258 S CB 2.268 65.523 63.200 0.092 0.000 1.127 258 S HN 0.268 nan 8.310 nan 0.000 0.474 259 E N -0.163 120.144 120.200 0.178 0.000 2.343 259 E HA 0.452 4.803 4.350 0.002 0.000 0.270 259 E C -1.537 175.149 176.600 0.142 0.000 0.895 259 E CA -1.053 55.388 56.400 0.067 0.000 0.767 259 E CB 1.285 30.971 29.700 -0.022 0.000 1.248 259 E HN 0.706 nan 8.360 nan 0.000 0.440 260 Y N -0.877 119.477 120.300 0.090 0.000 3.305 260 Y HA -0.264 4.287 4.550 0.001 0.000 0.212 260 Y C -0.214 175.735 175.900 0.082 0.000 1.248 260 Y CA 0.030 58.175 58.100 0.076 0.000 1.359 260 Y CB -2.379 36.108 38.460 0.045 0.000 1.407 260 Y HN 0.508 nan 8.280 nan 0.000 0.572 261 N N 1.815 120.624 118.700 0.182 0.000 2.412 261 N HA 0.047 4.788 4.740 0.002 0.000 0.254 261 N C 0.295 175.896 175.510 0.152 0.000 1.232 261 N CA 0.145 53.285 53.050 0.151 0.000 0.880 261 N CB 0.389 38.957 38.487 0.135 0.000 1.076 261 N HN 0.212 nan 8.380 nan 0.000 0.458 262 Q N 0.760 120.625 119.800 0.108 0.000 2.256 262 Q HA 0.300 4.641 4.340 0.002 0.000 0.232 262 Q C 0.182 176.212 176.000 0.049 0.000 0.965 262 Q CA -0.647 55.204 55.803 0.080 0.000 0.908 262 Q CB 0.852 29.617 28.738 0.045 0.000 1.209 262 Q HN 0.302 nan 8.270 nan 0.000 0.489 263 V N 1.141 121.069 119.914 0.024 0.000 3.230 263 V HA -0.070 4.051 4.120 0.002 0.000 0.302 263 V C 0.489 176.428 176.094 -0.259 0.000 1.158 263 V CA 0.727 62.986 62.300 -0.069 0.000 1.279 263 V CB 0.091 31.873 31.823 -0.069 0.000 0.983 263 V HN 0.851 nan 8.190 nan 0.000 0.506 264 E N 1.279 121.176 120.200 -0.504 0.000 2.478 264 E HA 0.427 4.779 4.350 0.002 0.000 0.293 264 E C -2.186 173.890 176.600 -0.874 0.000 1.011 264 E CA -0.646 55.363 56.400 -0.653 0.000 0.834 264 E CB 1.215 30.711 29.700 -0.340 0.000 1.226 264 E HN 0.480 nan 8.360 nan 0.000 0.419 265 Y N 2.027 122.058 120.300 -0.449 0.000 2.587 265 Y HA 0.703 5.254 4.550 0.002 0.000 0.337 265 Y C -0.526 174.936 175.900 -0.729 0.000 1.065 265 Y CA -0.915 56.924 58.100 -0.435 0.000 1.126 265 Y CB 1.256 39.508 38.460 -0.346 0.000 1.279 265 Y HN 0.358 nan 8.280 nan 0.000 0.489 266 F N -0.700 119.372 119.950 0.203 0.000 2.561 266 F HA 0.293 4.821 4.527 0.002 0.000 0.313 266 F C 0.905 176.764 175.800 0.097 0.000 1.126 266 F CA -0.956 57.133 58.000 0.150 0.000 0.918 266 F CB 2.252 41.374 39.000 0.204 0.000 1.199 266 F HN 0.511 nan 8.300 nan 0.000 0.444 267 S N 0.880 116.701 115.700 0.201 0.000 2.406 267 S HA 0.029 4.500 4.470 0.002 0.000 0.228 267 S C 0.467 175.138 174.600 0.119 0.000 1.020 267 S CA 0.583 58.843 58.200 0.100 0.000 0.965 267 S CB -0.120 63.115 63.200 0.059 0.000 0.798 267 S HN 0.655 nan 8.310 nan 0.000 0.488 268 N N -0.205 118.597 118.700 0.170 0.000 2.469 268 N HA 0.663 5.404 4.740 0.002 0.000 0.286 268 N C -1.855 173.763 175.510 0.181 0.000 1.275 268 N CA -0.516 52.619 53.050 0.142 0.000 0.790 268 N CB 2.518 41.068 38.487 0.105 0.000 1.446 268 N HN 0.035 nan 8.380 nan 0.000 0.501 269 V N 0.819 120.822 119.914 0.149 0.000 3.048 269 V HA 0.250 4.371 4.120 0.002 0.000 0.303 269 V C -0.311 175.850 176.094 0.113 0.000 1.214 269 V CA -0.978 61.418 62.300 0.161 0.000 0.984 269 V CB 2.217 34.165 31.823 0.208 0.000 1.054 269 V HN 0.596 nan 8.190 nan 0.000 0.430 270 K N 3.214 123.671 120.400 0.096 0.000 2.451 270 K HA 0.156 4.478 4.320 0.002 0.000 0.280 270 K C -1.603 175.037 176.600 0.066 0.000 1.020 270 K CA -0.968 55.354 56.287 0.058 0.000 1.008 270 K CB 1.113 33.628 32.500 0.024 0.000 0.917 270 K HN 0.360 nan 8.250 nan 0.000 0.478 271 P HA -0.192 nan 4.420 nan 0.000 0.218 271 P C -0.525 176.811 177.300 0.059 0.000 1.154 271 P CA 1.477 64.609 63.100 0.054 0.000 0.872 271 P CB 0.244 31.967 31.700 0.039 0.000 0.790 272 D N -2.005 118.424 120.400 0.047 0.000 2.945 272 D HA 0.096 4.737 4.640 0.002 0.000 0.366 272 D C 0.982 177.311 176.300 0.048 0.000 1.352 272 D CA -0.318 53.717 54.000 0.058 0.000 0.810 272 D CB 0.335 41.158 40.800 0.039 0.000 1.170 272 D HN -0.027 nan 8.370 nan 0.000 0.461 273 L N 0.195 121.455 121.223 0.062 0.000 2.083 273 L HA -0.075 4.266 4.340 0.002 0.000 0.209 273 L C 1.729 178.625 176.870 0.043 0.000 1.083 273 L CA 1.513 56.360 54.840 0.012 0.000 0.752 273 L CB -0.467 41.630 42.059 0.064 0.000 0.899 273 L HN 0.080 nan 8.230 nan 0.000 0.433 274 F N 0.337 120.285 119.950 -0.004 0.000 2.051 274 F HA -0.191 4.337 4.527 0.001 0.000 0.296 274 F C 2.381 178.188 175.800 0.011 0.000 1.122 274 F CA 1.697 59.706 58.000 0.015 0.000 1.201 274 F CB -0.881 38.127 39.000 0.014 0.000 0.978 274 F HN 0.143 nan 8.300 nan 0.000 0.472 275 A N -0.005 122.834 122.820 0.030 0.000 1.883 275 A HA -0.233 4.088 4.320 0.002 0.000 0.217 275 A C 1.953 179.474 177.584 -0.105 0.000 1.186 275 A CA 2.142 54.145 52.037 -0.056 0.000 0.624 275 A CB -1.183 17.839 19.000 0.037 0.000 0.822 275 A HN 0.462 nan 8.150 nan 0.000 0.444 276 D N -0.434 119.912 120.400 -0.091 0.000 2.123 276 D HA -0.113 4.528 4.640 0.002 0.000 0.196 276 D C 1.990 178.188 176.300 -0.170 0.000 0.992 276 D CA 1.405 55.328 54.000 -0.127 0.000 0.833 276 D CB -0.401 40.312 40.800 -0.145 0.000 0.954 276 D HN 0.221 nan 8.370 nan 0.000 0.455 277 V N 0.782 120.578 119.914 -0.197 0.000 2.307 277 V HA -0.201 3.920 4.120 0.002 0.000 0.245 277 V C 2.459 178.561 176.094 0.013 0.000 1.045 277 V CA 1.105 63.326 62.300 -0.131 0.000 1.024 277 V CB -0.359 31.420 31.823 -0.073 0.000 0.651 277 V HN 0.207 nan 8.190 nan 0.000 0.449 278 I N 1.649 122.164 120.570 -0.092 0.000 2.127 278 I HA -0.296 3.875 4.170 0.002 0.000 0.241 278 I C 2.374 178.555 176.117 0.107 0.000 1.075 278 I CA 2.225 63.533 61.300 0.013 0.000 1.334 278 I CB -0.743 37.137 38.000 -0.200 0.000 1.040 278 I HN 0.568 nan 8.210 nan 0.000 0.405 279 N N 1.747 120.435 118.700 -0.021 0.000 2.635 279 N HA -0.191 4.550 4.740 0.002 0.000 0.191 279 N C 1.362 176.820 175.510 -0.088 0.000 1.155 279 N CA 0.736 53.768 53.050 -0.030 0.000 0.927 279 N CB -0.192 38.270 38.487 -0.042 0.000 0.976 279 N HN 0.479 nan 8.380 nan 0.000 0.448 280 K N -0.224 120.056 120.400 -0.201 0.000 2.217 280 K HA -0.024 4.297 4.320 0.002 0.000 0.202 280 K C 0.797 177.107 176.600 -0.484 0.000 1.051 280 K CA 1.040 57.075 56.287 -0.421 0.000 0.952 280 K CB -0.061 32.013 32.500 -0.711 0.000 0.736 280 K HN 0.237 nan 8.250 nan 0.000 0.453 281 F N -0.126 119.796 119.950 -0.048 0.000 2.656 281 F HA 0.166 4.695 4.527 0.002 0.000 0.291 281 F C 1.247 177.026 175.800 -0.035 0.000 1.122 281 F CA -0.520 57.457 58.000 -0.038 0.000 1.427 281 F CB -0.152 38.825 39.000 -0.038 0.000 1.125 281 F HN -0.118 nan 8.300 nan 0.000 0.583 282 M N 0.000 119.671 119.600 0.118 0.000 2.572 282 M HA 0.000 4.481 4.480 0.002 0.000 0.227 282 M CA 0.000 55.334 55.300 0.056 0.000 0.988 282 M CB 0.000 32.617 32.600 0.029 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411