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 1vgn_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPDLKIEKLD EGVYVHTSFE EVNGWGVVPK HGLVVLVNAE AYLIDTPFTA DATA SEQUENCE KDTEKLVTWF VERGYKIKGS ISSHFHSDST GGIEWLNSRS IPTYASELTN DATA SEQUENCE ELLKKDGKVQ ATNSFSGVNY WLVKNKIEVF YPGPGHTPDN VVVWLPERKI DATA SEQUENCE LFGGCFIKPY GLGNLGDANI EAWPKSAKLL KSKYGKAKLV VPSHSEVGDA DATA SEQUENCE SLLKLTLEQA VKGLNESK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.770 176.870 -0.166 0.000 1.165 4 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 4 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 5 P HA 0.324 nan 4.420 nan 0.000 0.275 5 P C -0.894 176.232 177.300 -0.290 0.000 1.227 5 P CA -0.116 62.679 63.100 -0.509 0.000 0.781 5 P CB 0.423 31.390 31.700 -1.223 0.000 0.906 6 D N 1.145 121.467 120.400 -0.130 0.000 2.357 6 D HA 0.064 4.704 4.640 -0.000 0.000 0.242 6 D C 0.280 176.685 176.300 0.174 0.000 1.153 6 D CA -0.196 53.819 54.000 0.024 0.000 0.918 6 D CB 0.732 41.539 40.800 0.011 0.000 1.181 6 D HN 0.204 nan 8.370 nan 0.000 0.435 7 L N 1.371 122.701 121.223 0.179 0.000 2.453 7 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 7 L C -0.061 176.884 176.870 0.125 0.000 1.182 7 L CA 0.477 55.436 54.840 0.199 0.000 0.858 7 L CB 0.115 42.237 42.059 0.105 0.000 1.120 7 L HN 0.324 nan 8.230 nan 0.000 0.474 8 K N 5.415 125.896 120.400 0.134 0.000 2.422 8 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 8 K C -1.368 175.212 176.600 -0.033 0.000 0.933 8 K CA -0.700 55.611 56.287 0.041 0.000 0.798 8 K CB 1.941 34.508 32.500 0.113 0.000 1.238 8 K HN 0.485 nan 8.250 nan 0.000 0.428 9 I N 2.167 122.620 120.570 -0.195 0.000 2.437 9 I HA 0.223 4.392 4.170 -0.000 0.000 0.279 9 I C -0.873 175.159 176.117 -0.142 0.000 1.028 9 I CA -0.584 60.559 61.300 -0.263 0.000 1.142 9 I CB 1.589 39.090 38.000 -0.833 0.000 1.266 9 I HN 0.602 nan 8.210 nan 0.000 0.461 10 E N 5.138 125.343 120.200 0.008 0.000 2.179 10 E HA 0.316 4.666 4.350 -0.000 0.000 0.275 10 E C -0.600 176.018 176.600 0.030 0.000 0.945 10 E CA -1.006 55.412 56.400 0.031 0.000 0.792 10 E CB 2.220 31.922 29.700 0.004 0.000 1.125 10 E HN 0.307 nan 8.360 nan 0.000 0.397 11 K N 2.802 123.161 120.400 -0.069 0.000 2.383 11 K HA 0.021 4.341 4.320 -0.000 0.000 0.286 11 K C 0.423 176.873 176.600 -0.249 0.000 1.051 11 K CA -0.053 55.978 56.287 -0.427 0.000 0.974 11 K CB 0.446 32.673 32.500 -0.454 0.000 0.968 11 K HN 0.396 nan 8.250 nan 0.000 0.475 12 L N 3.606 124.681 121.223 -0.248 0.000 2.298 12 L HA 0.270 4.610 4.340 -0.000 0.000 0.209 12 L C 0.130 176.914 176.870 -0.143 0.000 1.084 12 L CA 1.314 56.065 54.840 -0.148 0.000 0.816 12 L CB 0.097 42.091 42.059 -0.109 0.000 0.967 12 L HN 0.836 nan 8.230 nan 0.000 0.460 13 D N -1.897 118.391 120.400 -0.187 0.000 3.376 13 D HA 0.127 4.767 4.640 -0.000 0.000 0.344 13 D C -1.192 175.011 176.300 -0.162 0.000 1.428 13 D CA -0.406 53.511 54.000 -0.139 0.000 0.949 13 D CB 1.011 41.746 40.800 -0.108 0.000 1.451 13 D HN -0.158 nan 8.370 nan 0.000 0.578 14 E N -0.474 119.668 120.200 -0.097 0.000 2.200 14 E HA 0.509 4.859 4.350 -0.000 0.000 0.283 14 E C 0.523 177.104 176.600 -0.032 0.000 1.015 14 E CA 0.851 57.216 56.400 -0.058 0.000 0.819 14 E CB 0.650 30.336 29.700 -0.024 0.000 1.081 14 E HN 0.641 nan 8.360 nan 0.000 0.397 15 G N 2.809 111.623 108.800 0.024 0.000 2.168 15 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 15 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 15 G C -0.260 174.682 174.900 0.071 0.000 0.997 15 G CA 0.421 45.570 45.100 0.083 0.000 0.708 15 G HN 0.491 nan 8.290 nan 0.000 0.520 16 V N 0.139 120.056 119.914 0.004 0.000 2.524 16 V HA 0.640 4.760 4.120 -0.000 0.000 0.297 16 V C -0.687 175.373 176.094 -0.057 0.000 1.035 16 V CA -1.142 61.159 62.300 0.002 0.000 0.867 16 V CB 1.379 33.156 31.823 -0.076 0.000 1.004 16 V HN 0.256 nan 8.190 nan 0.000 0.426 17 Y N 2.769 123.073 120.300 0.007 0.000 2.587 17 Y HA 0.749 5.299 4.550 -0.000 0.000 0.337 17 Y C 0.032 175.922 175.900 -0.017 0.000 1.065 17 Y CA -1.160 56.968 58.100 0.046 0.000 1.126 17 Y CB 2.220 40.805 38.460 0.209 0.000 1.279 17 Y HN 0.326 nan 8.280 nan 0.000 0.489 18 V N 1.970 121.959 119.914 0.125 0.000 2.378 18 V HA 0.266 4.386 4.120 -0.000 0.000 0.288 18 V C -1.003 175.113 176.094 0.037 0.000 1.016 18 V CA -0.891 61.402 62.300 -0.011 0.000 0.840 18 V CB 0.655 32.431 31.823 -0.079 0.000 0.994 18 V HN 0.842 nan 8.190 nan 0.000 0.431 19 H N 1.334 120.417 119.070 0.023 0.000 2.467 19 H HA 0.773 5.329 4.556 -0.000 0.000 0.326 19 H C -0.496 174.850 175.328 0.029 0.000 1.094 19 H CA -0.613 55.443 56.048 0.013 0.000 1.253 19 H CB 1.317 31.084 29.762 0.009 0.000 1.439 19 H HN 0.444 nan 8.280 nan 0.000 0.479 20 T N 3.684 118.318 114.554 0.134 0.000 2.786 20 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 20 T C -0.534 174.132 174.700 -0.055 0.000 0.992 20 T CA -0.865 61.244 62.100 0.014 0.000 0.954 20 T CB 0.816 69.705 68.868 0.034 0.000 0.934 20 T HN 0.852 nan 8.240 nan 0.000 0.440 21 S N 2.182 117.794 115.700 -0.147 0.000 2.599 21 S HA 0.904 5.374 4.470 -0.000 0.000 0.294 21 S C -1.192 173.287 174.600 -0.201 0.000 1.094 21 S CA -0.874 57.345 58.200 0.032 0.000 0.931 21 S CB 1.119 64.499 63.200 0.299 0.000 1.093 21 S HN 0.405 nan 8.310 nan 0.000 0.488 22 F N 0.125 120.135 119.950 0.100 0.000 2.593 22 F HA 0.853 5.380 4.527 -0.000 0.000 0.320 22 F C 0.208 175.713 175.800 -0.492 0.000 1.060 22 F CA -0.731 57.213 58.000 -0.093 0.000 0.940 22 F CB 1.937 40.910 39.000 -0.045 0.000 1.268 22 F HN 0.901 nan 8.300 nan 0.000 0.475 23 E N 0.314 120.238 120.200 -0.459 0.000 2.388 23 E HA 0.274 4.624 4.350 -0.000 0.000 0.281 23 E C -1.947 174.477 176.600 -0.292 0.000 1.046 23 E CA -0.781 55.264 56.400 -0.591 0.000 0.825 23 E CB 1.764 30.662 29.700 -1.337 0.000 1.243 23 E HN 0.553 nan 8.360 nan 0.000 0.438 24 E N 1.526 121.629 120.200 -0.162 0.000 2.316 24 E HA 0.355 4.705 4.350 -0.000 0.000 0.275 24 E C -1.505 175.090 176.600 -0.008 0.000 1.029 24 E CA -0.145 56.225 56.400 -0.050 0.000 0.871 24 E CB 1.275 30.956 29.700 -0.031 0.000 1.022 24 E HN 0.215 nan 8.360 nan 0.000 0.418 25 V N 5.476 125.431 119.914 0.069 0.000 2.447 25 V HA 0.176 4.296 4.120 -0.000 0.000 0.292 25 V C -0.286 175.924 176.094 0.193 0.000 1.021 25 V CA -1.223 61.163 62.300 0.143 0.000 0.850 25 V CB 1.322 33.257 31.823 0.187 0.000 1.005 25 V HN 0.812 nan 8.190 nan 0.000 0.426 26 N N 3.948 122.727 118.700 0.132 0.000 2.256 26 N HA 0.222 4.962 4.740 -0.000 0.000 0.277 26 N C 1.189 176.732 175.510 0.055 0.000 1.362 26 N CA 2.033 55.129 53.050 0.077 0.000 0.861 26 N CB 0.337 38.858 38.487 0.057 0.000 1.136 26 N HN 1.147 nan 8.380 nan 0.000 0.492 27 G N 2.384 111.117 108.800 -0.113 0.000 2.195 27 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 27 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 27 G C 0.303 174.697 174.900 -0.843 0.000 0.990 27 G CA 0.262 45.085 45.100 -0.461 0.000 0.639 27 G HN 0.637 nan 8.290 nan 0.000 0.514 28 W N 0.408 121.702 121.300 -0.010 0.000 2.355 28 W HA 0.521 5.181 4.660 -0.000 0.000 0.303 28 W C 1.478 177.992 176.519 -0.009 0.000 0.939 28 W CA 0.562 57.899 57.345 -0.013 0.000 1.377 28 W CB 0.373 29.816 29.460 -0.028 0.000 1.048 28 W HN 1.202 nan 8.180 nan 0.000 0.542 29 G N 1.121 109.994 108.800 0.122 0.000 2.645 29 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.239 29 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.239 29 G C -0.440 174.517 174.900 0.094 0.000 1.331 29 G CA -0.402 44.745 45.100 0.078 0.000 0.890 29 G HN 0.051 nan 8.290 nan 0.000 0.572 30 V N 0.808 120.765 119.914 0.071 0.000 2.409 30 V HA 0.330 4.450 4.120 -0.000 0.000 0.270 30 V C 0.956 177.132 176.094 0.137 0.000 1.019 30 V CA 0.074 62.421 62.300 0.077 0.000 1.066 30 V CB 0.541 32.399 31.823 0.059 0.000 1.021 30 V HN 0.763 nan 8.190 nan 0.000 0.476 31 V N 9.172 129.158 119.914 0.121 0.000 2.407 31 V HA 0.357 4.477 4.120 -0.000 0.000 0.278 31 V C -1.762 174.442 176.094 0.183 0.000 1.037 31 V CA -1.601 60.785 62.300 0.142 0.000 0.900 31 V CB 1.707 33.583 31.823 0.088 0.000 0.983 31 V HN 0.704 nan 8.190 nan 0.000 0.459 32 P HA 0.405 nan 4.420 nan 0.000 0.282 32 P C -1.195 176.014 177.300 -0.152 0.000 1.249 32 P CA -0.773 62.219 63.100 -0.180 0.000 0.806 32 P CB 1.667 33.307 31.700 -0.101 0.000 0.984 33 K N 2.140 122.345 120.400 -0.326 0.000 2.507 33 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 33 K C -1.203 175.185 176.600 -0.354 0.000 0.943 33 K CA -0.546 55.584 56.287 -0.261 0.000 0.808 33 K CB 0.532 33.031 32.500 -0.002 0.000 1.142 33 K HN 0.500 nan 8.250 nan 0.000 0.426 34 H N 1.026 120.000 119.070 -0.160 0.000 2.472 34 H HA 0.728 5.284 4.556 -0.000 0.000 0.335 34 H C 0.232 175.421 175.328 -0.232 0.000 1.136 34 H CA -0.777 55.164 56.048 -0.179 0.000 1.264 34 H CB 2.007 31.724 29.762 -0.075 0.000 1.486 34 H HN 0.772 nan 8.280 nan 0.000 0.517 35 G N 1.081 109.540 108.800 -0.568 0.000 2.684 35 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 35 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 35 G C -1.592 172.719 174.900 -0.980 0.000 1.425 35 G CA -0.800 43.708 45.100 -0.988 0.000 0.822 35 G HN 0.435 nan 8.290 nan 0.000 0.482 36 L N -0.656 120.156 121.223 -0.685 0.000 2.286 36 L HA 0.806 5.146 4.340 -0.000 0.000 0.265 36 L C -0.608 176.221 176.870 -0.068 0.000 1.012 36 L CA -1.279 53.376 54.840 -0.309 0.000 0.818 36 L CB 2.447 44.303 42.059 -0.338 0.000 1.337 36 L HN 0.261 nan 8.230 nan 0.000 0.438 37 V N 1.776 121.665 119.914 -0.043 0.000 2.498 37 V HA 0.264 4.384 4.120 -0.000 0.000 0.283 37 V C -0.428 175.598 176.094 -0.113 0.000 1.015 37 V CA -0.524 61.681 62.300 -0.158 0.000 0.867 37 V CB 1.898 33.465 31.823 -0.427 0.000 1.025 37 V HN 0.370 nan 8.190 nan 0.000 0.441 38 V N 6.161 126.020 119.914 -0.091 0.000 2.465 38 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 38 V C 0.147 176.226 176.094 -0.025 0.000 1.045 38 V CA -0.445 61.827 62.300 -0.047 0.000 0.938 38 V CB 1.629 33.411 31.823 -0.068 0.000 0.986 38 V HN 0.599 nan 8.190 nan 0.000 0.467 39 L N 5.034 126.243 121.223 -0.023 0.000 2.334 39 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 39 L C -0.634 176.270 176.870 0.056 0.000 1.075 39 L CA -0.580 54.241 54.840 -0.033 0.000 0.804 39 L CB 1.735 43.743 42.059 -0.084 0.000 1.174 39 L HN 0.391 nan 8.230 nan 0.000 0.438 40 V N 2.923 122.909 119.914 0.120 0.000 2.595 40 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 40 V C -0.663 175.525 176.094 0.157 0.000 0.982 40 V CA -0.929 61.456 62.300 0.141 0.000 0.873 40 V CB 1.021 32.971 31.823 0.212 0.000 1.051 40 V HN 0.901 nan 8.190 nan 0.000 0.466 41 N N 3.570 122.357 118.700 0.146 0.000 2.586 41 N HA -0.263 4.477 4.740 -0.000 0.000 0.282 41 N C 1.069 176.688 175.510 0.182 0.000 1.171 41 N CA 1.011 54.146 53.050 0.142 0.000 0.733 41 N CB -0.483 38.061 38.487 0.096 0.000 0.910 41 N HN 1.698 nan 8.380 nan 0.000 0.548 42 A N -0.789 122.208 122.820 0.295 0.000 3.100 42 A HA -0.324 3.996 4.320 -0.000 0.000 0.268 42 A C 0.439 178.250 177.584 0.379 0.000 1.227 42 A CA 2.153 54.370 52.037 0.300 0.000 0.967 42 A CB -1.106 17.919 19.000 0.042 0.000 1.066 42 A HN 0.723 nan 8.150 nan 0.000 0.787 43 E N -1.516 118.862 120.200 0.297 0.000 2.299 43 E HA 0.781 5.131 4.350 -0.000 0.000 0.260 43 E C -0.227 176.420 176.600 0.078 0.000 0.944 43 E CA -0.206 56.284 56.400 0.149 0.000 0.815 43 E CB 2.032 31.771 29.700 0.065 0.000 1.252 43 E HN 1.172 nan 8.360 nan 0.000 0.418 44 A N 1.278 124.051 122.820 -0.078 0.000 2.547 44 A HA 0.571 4.891 4.320 -0.000 0.000 0.297 44 A C -2.012 175.428 177.584 -0.240 0.000 1.056 44 A CA -0.593 51.358 52.037 -0.143 0.000 0.688 44 A CB 0.739 19.555 19.000 -0.308 0.000 1.282 44 A HN 0.493 nan 8.150 nan 0.000 0.400 45 Y N 0.813 121.024 120.300 -0.149 0.000 2.377 45 Y HA 0.609 5.159 4.550 -0.000 0.000 0.339 45 Y C -0.193 175.622 175.900 -0.141 0.000 1.011 45 Y CA -0.864 57.170 58.100 -0.110 0.000 1.093 45 Y CB 1.796 40.199 38.460 -0.095 0.000 1.201 45 Y HN 0.518 nan 8.280 nan 0.000 0.455 46 L N 4.833 126.077 121.223 0.035 0.000 2.265 46 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 46 L C -0.737 176.147 176.870 0.024 0.000 1.058 46 L CA -0.335 54.500 54.840 -0.008 0.000 0.809 46 L CB 0.503 42.555 42.059 -0.012 0.000 1.179 46 L HN 0.406 nan 8.230 nan 0.000 0.429 47 I N 3.665 124.210 120.570 -0.041 0.000 2.307 47 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 47 I C -0.265 175.773 176.117 -0.131 0.000 1.054 47 I CA -0.470 60.741 61.300 -0.147 0.000 1.218 47 I CB -0.101 37.656 38.000 -0.404 0.000 1.398 47 I HN 0.573 nan 8.210 nan 0.000 0.475 48 D N 2.657 123.066 120.400 0.015 0.000 10.788 48 D HA -0.135 4.505 4.640 -0.000 0.000 0.346 48 D C 0.056 176.430 176.300 0.123 0.000 3.133 48 D CA 0.969 55.022 54.000 0.087 0.000 2.671 48 D CB 0.241 41.087 40.800 0.076 0.000 1.209 48 D HN 0.794 nan 8.370 nan 0.000 0.941 49 T N -1.483 113.119 114.554 0.079 0.000 2.885 49 T HA 0.787 5.137 4.350 -0.000 0.000 0.285 49 T C -2.816 171.885 174.700 0.001 0.000 1.019 49 T CA -1.891 60.221 62.100 0.019 0.000 1.010 49 T CB 2.341 71.228 68.868 0.031 0.000 1.022 49 T HN 0.022 nan 8.240 nan 0.000 0.466 50 P HA 0.170 nan 4.420 nan 0.000 0.270 50 P C 0.494 177.824 177.300 0.050 0.000 1.227 50 P CA -0.441 62.685 63.100 0.044 0.000 0.788 50 P CB 0.196 31.928 31.700 0.053 0.000 0.926 51 F N -1.124 118.851 119.950 0.041 0.000 2.120 51 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 51 F C 1.783 177.596 175.800 0.023 0.000 1.095 51 F CA 1.649 59.671 58.000 0.038 0.000 1.249 51 F CB -1.383 37.643 39.000 0.043 0.000 0.995 51 F HN 0.258 nan 8.300 nan 0.000 0.480 52 T N -3.085 111.597 114.554 0.213 0.000 2.948 52 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 52 T C 1.067 175.770 174.700 0.005 0.000 1.019 52 T CA -0.437 61.720 62.100 0.095 0.000 1.013 52 T CB 1.814 70.719 68.868 0.062 0.000 1.117 52 T HN 0.047 nan 8.240 nan 0.000 0.533 53 A N 0.797 123.601 122.820 -0.026 0.000 1.897 53 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 53 A C 2.325 179.684 177.584 -0.374 0.000 1.181 53 A CA 1.128 53.082 52.037 -0.138 0.000 0.620 53 A CB -0.789 18.197 19.000 -0.023 0.000 0.821 53 A HN 0.906 nan 8.150 nan 0.000 0.443 54 K N -0.229 120.038 120.400 -0.221 0.000 2.009 54 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 54 K C 1.604 178.073 176.600 -0.219 0.000 1.049 54 K CA 1.599 57.752 56.287 -0.223 0.000 0.929 54 K CB -0.306 32.134 32.500 -0.099 0.000 0.714 54 K HN 0.397 nan 8.250 nan 0.000 0.440 55 D N 0.185 120.511 120.400 -0.123 0.000 2.104 55 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 55 D C 1.900 178.101 176.300 -0.165 0.000 0.994 55 D CA 1.385 55.336 54.000 -0.081 0.000 0.830 55 D CB -0.416 40.394 40.800 0.018 0.000 0.959 55 D HN 0.181 nan 8.370 nan 0.000 0.452 56 T N 1.123 115.539 114.554 -0.230 0.000 2.699 56 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 56 T C 1.721 176.127 174.700 -0.489 0.000 1.036 56 T CA 1.179 63.107 62.100 -0.287 0.000 1.147 56 T CB -0.079 68.649 68.868 -0.232 0.000 0.862 56 T HN 0.156 nan 8.240 nan 0.000 0.446 57 E N 1.413 121.106 120.200 -0.844 0.000 2.031 57 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 57 E C 2.193 178.630 176.600 -0.271 0.000 0.994 57 E CA 1.252 57.117 56.400 -0.893 0.000 0.800 57 E CB -0.093 29.110 29.700 -0.829 0.000 0.752 57 E HN 0.478 nan 8.360 nan 0.000 0.447 58 K N 0.339 120.632 120.400 -0.178 0.000 2.103 58 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 58 K C 2.293 178.922 176.600 0.049 0.000 1.048 58 K CA 1.106 57.374 56.287 -0.031 0.000 0.930 58 K CB -0.257 32.230 32.500 -0.023 0.000 0.716 58 K HN 0.063 nan 8.250 nan 0.000 0.444 59 L N 1.109 122.335 121.223 0.005 0.000 1.976 59 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 59 L C 2.104 179.142 176.870 0.281 0.000 1.071 59 L CA 1.529 56.429 54.840 0.100 0.000 0.746 59 L CB -0.564 41.470 42.059 -0.042 0.000 0.890 59 L HN -0.104 nan 8.230 nan 0.000 0.432 60 V N -0.325 119.699 119.914 0.185 0.000 2.282 60 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 60 V C 2.506 178.783 176.094 0.304 0.000 1.057 60 V CA 2.393 64.857 62.300 0.274 0.000 1.032 60 V CB -1.195 30.837 31.823 0.349 0.000 0.645 60 V HN 0.612 nan 8.190 nan 0.000 0.447 61 T N -1.809 112.883 114.554 0.229 0.000 2.674 61 T HA -0.277 4.073 4.350 -0.000 0.000 0.265 61 T C 1.400 176.204 174.700 0.173 0.000 1.039 61 T CA 1.876 64.084 62.100 0.181 0.000 1.150 61 T CB -0.462 68.481 68.868 0.124 0.000 0.864 61 T HN 0.690 nan 8.240 nan 0.000 0.427 62 W N 0.884 122.171 121.300 -0.021 0.000 2.292 62 W HA -0.254 4.406 4.660 -0.000 0.000 0.304 62 W C 1.528 177.891 176.519 -0.261 0.000 1.228 62 W CA 1.413 58.652 57.345 -0.177 0.000 1.241 62 W CB -0.525 28.749 29.460 -0.310 0.000 1.142 62 W HN 0.236 nan 8.180 nan 0.000 0.520 63 F N -1.479 118.623 119.950 0.253 0.000 2.219 63 F HA -0.098 4.429 4.527 -0.000 0.000 0.294 63 F C 2.228 178.107 175.800 0.131 0.000 1.086 63 F CA 1.390 59.494 58.000 0.174 0.000 1.330 63 F CB -1.183 37.925 39.000 0.181 0.000 1.047 63 F HN -0.358 nan 8.300 nan 0.000 0.495 64 V N 0.004 120.077 119.914 0.265 0.000 2.343 64 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 64 V C 2.329 178.439 176.094 0.027 0.000 1.051 64 V CA 2.087 64.475 62.300 0.147 0.000 1.036 64 V CB -0.574 31.323 31.823 0.124 0.000 0.654 64 V HN 0.225 nan 8.190 nan 0.000 0.451 65 E N 0.687 120.871 120.200 -0.027 0.000 2.219 65 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 65 E C 2.127 178.604 176.600 -0.203 0.000 0.998 65 E CA 1.390 57.715 56.400 -0.124 0.000 0.818 65 E CB -0.244 29.349 29.700 -0.180 0.000 0.741 65 E HN 0.452 nan 8.360 nan 0.000 0.477 66 R N -1.216 119.149 120.500 -0.225 0.000 2.317 66 R HA 0.220 4.560 4.340 -0.000 0.000 0.208 66 R C 0.239 176.371 176.300 -0.280 0.000 0.914 66 R CA 0.777 56.725 56.100 -0.252 0.000 1.060 66 R CB 0.405 30.539 30.300 -0.276 0.000 1.015 66 R HN 0.210 nan 8.270 nan 0.000 0.498 67 G N 0.103 108.760 108.800 -0.238 0.000 2.414 67 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 67 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 67 G C -1.063 173.499 174.900 -0.563 0.000 1.128 67 G CA -0.389 44.499 45.100 -0.353 0.000 0.944 67 G HN 0.202 nan 8.290 nan 0.000 0.500 68 Y N -0.971 119.350 120.300 0.034 0.000 2.457 68 Y HA 0.586 5.136 4.550 -0.000 0.000 0.343 68 Y C 0.252 176.174 175.900 0.037 0.000 0.994 68 Y CA -1.250 56.883 58.100 0.055 0.000 1.031 68 Y CB 1.855 40.387 38.460 0.119 0.000 1.246 68 Y HN 0.227 nan 8.280 nan 0.000 0.449 69 K N 3.606 124.104 120.400 0.164 0.000 2.172 69 K HA 0.444 4.764 4.320 -0.000 0.000 0.276 69 K C -0.801 175.808 176.600 0.015 0.000 1.013 69 K CA -0.518 55.809 56.287 0.067 0.000 0.913 69 K CB 0.599 33.116 32.500 0.028 0.000 1.055 69 K HN 0.602 nan 8.250 nan 0.000 0.461 70 I N 5.421 125.985 120.570 -0.009 0.000 2.260 70 I HA 0.011 4.181 4.170 -0.000 0.000 0.297 70 I C 1.102 177.125 176.117 -0.157 0.000 1.143 70 I CA 0.021 61.274 61.300 -0.077 0.000 1.271 70 I CB 0.291 38.287 38.000 -0.006 0.000 1.461 70 I HN 0.736 nan 8.210 nan 0.000 0.530 71 K N 4.818 125.019 120.400 -0.332 0.000 2.026 71 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 71 K C 0.824 177.242 176.600 -0.303 0.000 1.048 71 K CA 1.199 57.240 56.287 -0.409 0.000 0.929 71 K CB 0.109 32.120 32.500 -0.815 0.000 0.713 71 K HN 0.780 nan 8.250 nan 0.000 0.439 72 G N -2.075 106.492 108.800 -0.389 0.000 2.523 72 G HA2 0.413 4.373 3.960 -0.000 0.000 0.291 72 G HA3 0.413 4.373 3.960 -0.000 0.000 0.291 72 G C -1.654 173.304 174.900 0.097 0.000 1.450 72 G CA -0.301 44.805 45.100 0.010 0.000 0.790 72 G HN 0.096 nan 8.290 nan 0.000 0.496 73 S N -0.561 115.284 115.700 0.242 0.000 2.548 73 S HA 0.780 5.250 4.470 -0.000 0.000 0.286 73 S C -1.148 173.629 174.600 0.295 0.000 1.098 73 S CA -0.724 57.602 58.200 0.210 0.000 0.930 73 S CB 1.522 64.810 63.200 0.146 0.000 1.070 73 S HN 0.967 nan 8.310 nan 0.000 0.480 74 I N 2.912 123.612 120.570 0.218 0.000 2.582 74 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 74 I C -1.097 175.141 176.117 0.201 0.000 1.066 74 I CA -0.327 61.121 61.300 0.248 0.000 1.053 74 I CB 2.098 40.214 38.000 0.193 0.000 1.241 74 I HN 0.679 nan 8.210 nan 0.000 0.421 75 S N 4.487 120.324 115.700 0.228 0.000 2.449 75 S HA 0.242 4.712 4.470 -0.000 0.000 0.310 75 S C 1.064 175.817 174.600 0.255 0.000 1.096 75 S CA -0.449 57.875 58.200 0.206 0.000 1.095 75 S CB 1.666 64.959 63.200 0.154 0.000 1.007 75 S HN 0.725 nan 8.310 nan 0.000 0.474 76 S N 1.605 117.491 115.700 0.309 0.000 2.423 76 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 76 S C 0.648 175.447 174.600 0.332 0.000 1.014 76 S CA 0.890 59.279 58.200 0.315 0.000 0.965 76 S CB -0.525 62.865 63.200 0.318 0.000 0.785 76 S HN 0.949 nan 8.310 nan 0.000 0.495 77 H N -1.188 117.951 119.070 0.115 0.000 2.932 77 H HA 0.284 4.840 4.556 -0.000 0.000 0.307 77 H C 0.249 175.650 175.328 0.122 0.000 1.391 77 H CA -0.856 55.256 56.048 0.107 0.000 1.130 77 H CB -0.311 29.485 29.762 0.056 0.000 1.836 77 H HN 0.094 nan 8.280 nan 0.000 0.522 78 F N 0.299 120.080 119.950 -0.282 0.000 2.325 78 F HA 0.213 4.740 4.527 -0.000 0.000 0.299 78 F C 0.709 176.333 175.800 -0.293 0.000 1.090 78 F CA 0.199 58.046 58.000 -0.256 0.000 1.392 78 F CB -1.353 37.563 39.000 -0.140 0.000 1.053 78 F HN 0.512 nan 8.300 nan 0.000 0.521 79 H N 1.408 119.616 119.070 -1.438 0.000 3.092 79 H HA -0.030 4.526 4.556 -0.000 0.000 0.332 79 H C 1.701 176.711 175.328 -0.530 0.000 1.029 79 H CA 0.104 55.555 56.048 -0.995 0.000 1.376 79 H CB 0.777 30.112 29.762 -0.711 0.000 1.329 79 H HN 0.355 nan 8.280 nan 0.000 0.598 80 S N 1.567 117.165 115.700 -0.169 0.000 2.462 80 S HA -0.215 4.255 4.470 -0.000 0.000 0.243 80 S C 1.367 175.862 174.600 -0.175 0.000 1.003 80 S CA 1.310 59.457 58.200 -0.089 0.000 0.970 80 S CB -0.063 63.146 63.200 0.016 0.000 0.762 80 S HN 0.836 nan 8.310 nan 0.000 0.510 81 D N 0.636 120.863 120.400 -0.287 0.000 2.378 81 D HA 0.088 4.728 4.640 -0.000 0.000 0.227 81 D C 1.088 177.190 176.300 -0.331 0.000 1.012 81 D CA 0.475 54.058 54.000 -0.695 0.000 0.905 81 D CB -0.145 40.235 40.800 -0.700 0.000 0.895 81 D HN 0.471 nan 8.370 nan 0.000 0.532 82 S N -1.100 114.513 115.700 -0.145 0.000 2.727 82 S HA 0.001 4.471 4.470 -0.000 0.000 0.249 82 S C 1.547 176.148 174.600 0.002 0.000 1.079 82 S CA 0.442 58.641 58.200 -0.002 0.000 0.912 82 S CB 0.753 64.028 63.200 0.125 0.000 0.861 82 S HN 0.514 nan 8.310 nan 0.000 0.484 83 T N -0.759 113.774 114.554 -0.036 0.000 3.085 83 T HA 0.278 4.628 4.350 -0.000 0.000 0.264 83 T C 1.802 176.519 174.700 0.028 0.000 1.019 83 T CA 0.626 62.734 62.100 0.014 0.000 0.910 83 T CB 0.323 69.204 68.868 0.021 0.000 1.059 83 T HN 0.202 nan 8.240 nan 0.000 0.542 84 G N 1.916 110.720 108.800 0.006 0.000 2.503 84 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.221 84 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.221 84 G C 1.289 176.236 174.900 0.078 0.000 1.131 84 G CA 0.595 45.723 45.100 0.047 0.000 0.756 84 G HN 0.703 nan 8.290 nan 0.000 0.572 85 G N -0.454 108.395 108.800 0.082 0.000 3.707 85 G HA2 0.386 4.346 3.960 -0.000 0.000 0.286 85 G HA3 0.386 4.346 3.960 -0.000 0.000 0.286 85 G C 1.202 176.213 174.900 0.185 0.000 1.112 85 G CA -0.353 44.830 45.100 0.138 0.000 0.861 85 G HN 0.385 nan 8.290 nan 0.000 0.534 86 I N -0.105 120.543 120.570 0.129 0.000 2.353 86 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 86 I C 2.514 178.694 176.117 0.107 0.000 1.119 86 I CA 0.899 62.264 61.300 0.110 0.000 1.417 86 I CB 0.084 38.129 38.000 0.075 0.000 1.078 86 I HN 0.267 nan 8.210 nan 0.000 0.421 87 E N 0.028 120.299 120.200 0.118 0.000 2.058 87 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 87 E C 1.913 178.590 176.600 0.129 0.000 0.997 87 E CA 1.829 58.292 56.400 0.104 0.000 0.801 87 E CB -0.245 29.522 29.700 0.112 0.000 0.746 87 E HN 0.546 nan 8.360 nan 0.000 0.450 88 W N 1.379 122.690 121.300 0.018 0.000 2.381 88 W HA -0.092 4.568 4.660 0.000 0.000 0.301 88 W C 1.784 178.312 176.519 0.015 0.000 1.205 88 W CA 1.067 58.423 57.345 0.018 0.000 1.285 88 W CB -0.142 29.332 29.460 0.023 0.000 1.133 88 W HN -0.043 nan 8.180 nan 0.000 0.521 89 L N 0.789 122.106 121.223 0.158 0.000 2.083 89 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 89 L C 2.170 178.948 176.870 -0.154 0.000 1.083 89 L CA 1.302 56.127 54.840 -0.025 0.000 0.752 89 L CB -0.932 41.206 42.059 0.130 0.000 0.899 89 L HN 0.030 nan 8.230 nan 0.000 0.433 90 N N -0.297 118.351 118.700 -0.087 0.000 2.135 90 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 90 N C 2.133 177.550 175.510 -0.154 0.000 1.027 90 N CA 1.642 54.635 53.050 -0.096 0.000 0.849 90 N CB -0.488 37.969 38.487 -0.049 0.000 1.002 90 N HN 0.337 nan 8.380 nan 0.000 0.425 91 S N 0.958 116.548 115.700 -0.184 0.000 2.365 91 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 91 S C 1.560 175.982 174.600 -0.297 0.000 1.039 91 S CA 0.891 58.965 58.200 -0.210 0.000 1.033 91 S CB -0.233 62.842 63.200 -0.208 0.000 0.887 91 S HN 0.112 nan 8.310 nan 0.000 0.447 92 R N 1.602 121.797 120.500 -0.507 0.000 2.340 92 R HA 0.300 4.640 4.340 -0.000 0.000 0.215 92 R C 0.331 176.450 176.300 -0.302 0.000 1.017 92 R CA 0.323 56.121 56.100 -0.502 0.000 1.111 92 R CB -1.460 28.293 30.300 -0.912 0.000 1.049 92 R HN 0.533 nan 8.270 nan 0.000 0.490 93 S N 0.789 116.358 115.700 -0.219 0.000 3.484 93 S HA -0.169 4.301 4.470 -0.000 0.000 0.384 93 S C 0.034 174.564 174.600 -0.118 0.000 0.932 93 S CA 0.524 58.641 58.200 -0.138 0.000 1.293 93 S CB -1.187 61.950 63.200 -0.104 0.000 0.919 93 S HN 0.334 nan 8.310 nan 0.000 0.540 94 I N 1.222 121.723 120.570 -0.115 0.000 2.436 94 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 94 I C -2.392 173.712 176.117 -0.022 0.000 1.010 94 I CA -2.631 58.630 61.300 -0.066 0.000 1.098 94 I CB 2.070 40.031 38.000 -0.067 0.000 1.266 94 I HN -0.063 nan 8.210 nan 0.000 0.434 95 P HA -0.037 nan 4.420 nan 0.000 0.253 95 P C -0.450 176.923 177.300 0.122 0.000 1.170 95 P CA 0.355 63.489 63.100 0.055 0.000 0.806 95 P CB -0.055 31.762 31.700 0.195 0.000 0.775 96 T N 1.539 116.079 114.554 -0.023 0.000 2.797 96 T HA 0.573 4.923 4.350 -0.000 0.000 0.279 96 T C -0.803 173.866 174.700 -0.051 0.000 0.991 96 T CA -0.684 61.460 62.100 0.073 0.000 0.979 96 T CB 0.631 69.524 68.868 0.041 0.000 0.943 96 T HN 0.053 nan 8.240 nan 0.000 0.444 97 Y N 1.030 121.417 120.300 0.145 0.000 2.446 97 Y HA 0.757 5.307 4.550 -0.000 0.000 0.345 97 Y C 0.233 176.263 175.900 0.216 0.000 0.984 97 Y CA -1.048 57.177 58.100 0.208 0.000 1.058 97 Y CB 2.271 40.903 38.460 0.287 0.000 1.220 97 Y HN 1.170 nan 8.280 nan 0.000 0.455 98 A N 1.039 124.018 122.820 0.265 0.000 2.574 98 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 98 A C -0.433 176.915 177.584 -0.394 0.000 1.062 98 A CA -0.675 51.396 52.037 0.058 0.000 0.686 98 A CB 0.910 19.913 19.000 0.006 0.000 1.285 98 A HN 0.839 nan 8.150 nan 0.000 0.403 99 S N 0.382 115.691 115.700 -0.651 0.000 2.572 99 S HA 0.073 4.543 4.470 -0.000 0.000 0.267 99 S C 0.911 175.111 174.600 -0.667 0.000 1.361 99 S CA 0.856 58.373 58.200 -1.138 0.000 1.009 99 S CB 0.663 63.440 63.200 -0.705 0.000 0.888 99 S HN 0.894 nan 8.310 nan 0.000 0.553 100 E N 0.706 120.530 120.200 -0.627 0.000 2.110 100 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 100 E C 1.719 178.134 176.600 -0.308 0.000 0.988 100 E CA 1.212 57.385 56.400 -0.378 0.000 0.804 100 E CB -0.257 29.260 29.700 -0.305 0.000 0.745 100 E HN 0.789 nan 8.360 nan 0.000 0.458 101 L N 0.084 121.100 121.223 -0.344 0.000 2.156 101 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 101 L C 2.543 179.254 176.870 -0.266 0.000 1.095 101 L CA 1.167 55.833 54.840 -0.291 0.000 0.770 101 L CB -0.309 41.556 42.059 -0.322 0.000 0.914 101 L HN 0.150 nan 8.230 nan 0.000 0.439 102 T N -0.690 113.713 114.554 -0.251 0.000 2.737 102 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 102 T C 1.680 176.293 174.700 -0.145 0.000 1.038 102 T CA 1.524 63.527 62.100 -0.160 0.000 1.144 102 T CB -0.250 68.561 68.868 -0.096 0.000 0.866 102 T HN 0.212 nan 8.240 nan 0.000 0.434 103 N N 0.741 119.344 118.700 -0.162 0.000 2.309 103 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 103 N C 1.833 177.266 175.510 -0.129 0.000 1.018 103 N CA 0.559 53.535 53.050 -0.124 0.000 0.876 103 N CB -0.114 38.293 38.487 -0.134 0.000 0.972 103 N HN 0.275 nan 8.380 nan 0.000 0.434 104 E N 0.342 120.442 120.200 -0.166 0.000 2.158 104 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 104 E C 1.781 178.271 176.600 -0.183 0.000 0.982 104 E CA 0.494 56.799 56.400 -0.159 0.000 0.823 104 E CB 0.008 29.607 29.700 -0.168 0.000 0.766 104 E HN 0.367 nan 8.360 nan 0.000 0.468 105 L N 0.213 121.279 121.223 -0.262 0.000 2.095 105 L HA -0.085 4.255 4.340 -0.000 0.000 0.204 105 L C 2.687 179.418 176.870 -0.231 0.000 1.080 105 L CA 0.485 55.090 54.840 -0.392 0.000 0.759 105 L CB -0.303 41.254 42.059 -0.836 0.000 0.914 105 L HN 0.114 nan 8.230 nan 0.000 0.439 106 L N 0.070 121.225 121.223 -0.114 0.000 2.042 106 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 106 L C 2.689 179.552 176.870 -0.012 0.000 1.076 106 L CA 1.501 56.347 54.840 0.011 0.000 0.749 106 L CB -0.474 41.600 42.059 0.024 0.000 0.893 106 L HN 0.284 nan 8.230 nan 0.000 0.432 107 K N 0.586 120.956 120.400 -0.050 0.000 2.148 107 K HA -0.225 4.095 4.320 -0.000 0.000 0.204 107 K C 2.213 178.789 176.600 -0.040 0.000 1.050 107 K CA 1.318 57.580 56.287 -0.043 0.000 0.942 107 K CB 0.054 32.520 32.500 -0.058 0.000 0.724 107 K HN 0.112 nan 8.250 nan 0.000 0.446 108 K N 0.417 120.778 120.400 -0.064 0.000 2.155 108 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 108 K C 0.339 176.926 176.600 -0.022 0.000 1.052 108 K CA 1.716 57.969 56.287 -0.056 0.000 0.948 108 K CB 0.174 32.617 32.500 -0.093 0.000 0.728 108 K HN 0.126 nan 8.250 nan 0.000 0.448 109 D N -0.437 119.962 120.400 -0.001 0.000 2.325 109 D HA 0.113 4.753 4.640 -0.000 0.000 0.225 109 D C 0.162 176.490 176.300 0.046 0.000 1.096 109 D CA 0.605 54.634 54.000 0.049 0.000 0.844 109 D CB 0.670 41.546 40.800 0.127 0.000 0.925 109 D HN 0.396 nan 8.370 nan 0.000 0.513 110 G N 1.322 110.136 108.800 0.024 0.000 2.314 110 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 110 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 110 G C -0.053 174.867 174.900 0.033 0.000 1.059 110 G CA 0.108 45.222 45.100 0.023 0.000 0.982 110 G HN 0.061 nan 8.290 nan 0.000 0.505 111 K N -0.658 119.765 120.400 0.037 0.000 2.267 111 K HA 0.644 4.964 4.320 -0.000 0.000 0.246 111 K C 0.363 176.982 176.600 0.030 0.000 0.954 111 K CA -1.153 55.161 56.287 0.045 0.000 0.824 111 K CB 2.018 34.561 32.500 0.071 0.000 1.167 111 K HN 0.091 nan 8.250 nan 0.000 0.431 112 V N 3.491 123.425 119.914 0.033 0.000 2.529 112 V HA -0.024 4.096 4.120 -0.000 0.000 0.292 112 V C 0.719 176.823 176.094 0.018 0.000 1.028 112 V CA 0.057 62.371 62.300 0.022 0.000 1.074 112 V CB 0.163 32.003 31.823 0.029 0.000 0.958 112 V HN 0.554 nan 8.190 nan 0.000 0.481 113 Q N 3.175 122.974 119.800 -0.001 0.000 2.316 113 Q HA 0.661 5.001 4.340 -0.000 0.000 0.215 113 Q C 0.082 176.072 176.000 -0.016 0.000 1.020 113 Q CA -0.595 55.200 55.803 -0.013 0.000 0.970 113 Q CB 0.752 29.469 28.738 -0.036 0.000 1.187 113 Q HN 0.828 nan 8.270 nan 0.000 0.546 114 A N 0.498 123.304 122.820 -0.025 0.000 2.331 114 A HA 0.230 4.550 4.320 -0.000 0.000 0.283 114 A C 0.845 178.381 177.584 -0.081 0.000 1.142 114 A CA -0.483 51.535 52.037 -0.032 0.000 0.812 114 A CB 0.527 19.527 19.000 -0.000 0.000 1.074 114 A HN 0.788 nan 8.150 nan 0.000 0.497 115 T N 2.034 116.524 114.554 -0.106 0.000 2.653 115 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 115 T C 0.785 175.376 174.700 -0.182 0.000 1.035 115 T CA 1.755 63.774 62.100 -0.136 0.000 1.154 115 T CB -0.339 68.440 68.868 -0.148 0.000 0.862 115 T HN 0.752 nan 8.240 nan 0.000 0.441 116 N N 1.526 120.043 118.700 -0.306 0.000 2.362 116 N HA 0.452 5.192 4.740 -0.000 0.000 0.298 116 N C -0.437 174.997 175.510 -0.127 0.000 1.048 116 N CA -0.309 52.554 53.050 -0.311 0.000 0.858 116 N CB 2.014 40.044 38.487 -0.762 0.000 1.218 116 N HN 0.409 nan 8.380 nan 0.000 0.488 117 S N 0.330 115.998 115.700 -0.053 0.000 2.798 117 S HA 0.917 5.387 4.470 -0.000 0.000 0.312 117 S C -0.716 173.877 174.600 -0.013 0.000 1.122 117 S CA -0.654 57.481 58.200 -0.108 0.000 0.949 117 S CB 1.321 64.411 63.200 -0.184 0.000 1.235 117 S HN 0.549 nan 8.310 nan 0.000 0.552 118 F N -1.884 117.928 119.950 -0.229 0.000 2.765 118 F HA 0.703 5.230 4.527 -0.000 0.000 0.313 118 F C -0.917 174.737 175.800 -0.244 0.000 1.136 118 F CA -0.551 57.251 58.000 -0.331 0.000 0.952 118 F CB 0.477 38.937 39.000 -0.901 0.000 1.268 118 F HN 0.949 nan 8.300 nan 0.000 0.441 119 S N 0.856 116.553 115.700 -0.005 0.000 2.740 119 S HA 1.035 5.505 4.470 -0.000 0.000 0.300 119 S C -0.181 174.468 174.600 0.082 0.000 1.147 119 S CA -0.566 57.594 58.200 -0.067 0.000 0.871 119 S CB 1.218 64.349 63.200 -0.115 0.000 1.173 119 S HN 2.845 nan 8.310 nan 0.000 0.510 120 G N -0.680 108.127 108.800 0.012 0.000 2.592 120 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.684 120 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.684 120 G C 0.185 175.145 174.900 0.100 0.000 1.291 120 G CA -0.328 44.816 45.100 0.073 0.000 0.891 120 G HN 1.380 nan 8.290 nan 0.000 0.544 121 V N 0.484 120.464 119.914 0.110 0.000 2.283 121 V HA 0.045 4.165 4.120 -0.000 0.000 0.243 121 V C 1.363 177.537 176.094 0.134 0.000 1.039 121 V CA 2.415 64.761 62.300 0.077 0.000 1.016 121 V CB -0.673 31.200 31.823 0.084 0.000 0.650 121 V HN 0.672 nan 8.190 nan 0.000 0.449 122 N N -0.920 117.897 118.700 0.195 0.000 2.370 122 N HA 0.572 5.311 4.740 -0.000 0.000 0.303 122 N C -1.335 174.298 175.510 0.205 0.000 1.103 122 N CA -0.417 52.746 53.050 0.189 0.000 0.848 122 N CB 1.814 40.401 38.487 0.166 0.000 1.235 122 N HN 0.326 nan 8.380 nan 0.000 0.496 123 Y N 0.302 120.550 120.300 -0.085 0.000 2.399 123 Y HA 0.402 4.952 4.550 -0.000 0.000 0.327 123 Y C -2.028 173.716 175.900 -0.260 0.000 1.111 123 Y CA -1.061 56.968 58.100 -0.117 0.000 1.047 123 Y CB 0.843 39.142 38.460 -0.268 0.000 1.259 123 Y HN 0.605 nan 8.280 nan 0.000 0.434 124 W N 8.439 129.243 121.300 -0.828 0.000 2.317 124 W HA 0.355 5.015 4.660 -0.000 0.000 0.327 124 W C 0.725 176.689 176.519 -0.925 0.000 1.036 124 W CA -0.595 56.357 57.345 -0.656 0.000 1.419 124 W CB 1.293 30.531 29.460 -0.370 0.000 1.253 124 W HN 0.675 nan 8.180 nan 0.000 0.392 125 L N 3.797 124.674 121.223 -0.577 0.000 2.127 125 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 125 L C 0.398 177.060 176.870 -0.347 0.000 1.089 125 L CA 1.692 56.254 54.840 -0.464 0.000 0.757 125 L CB 0.067 41.902 42.059 -0.374 0.000 0.899 125 L HN 0.099 nan 8.230 nan 0.000 0.434 126 V N 0.854 120.625 119.914 -0.239 0.000 2.577 126 V HA 0.249 4.369 4.120 -0.000 0.000 0.294 126 V C -0.368 175.737 176.094 0.019 0.000 1.052 126 V CA -1.301 60.893 62.300 -0.177 0.000 0.891 126 V CB 1.439 33.054 31.823 -0.347 0.000 1.017 126 V HN -0.081 nan 8.190 nan 0.000 0.436 127 K N 3.856 124.218 120.400 -0.062 0.000 2.489 127 K HA 0.173 4.493 4.320 -0.000 0.000 0.278 127 K C 1.050 177.492 176.600 -0.263 0.000 1.000 127 K CA 0.611 56.743 56.287 -0.258 0.000 1.012 127 K CB 0.100 32.378 32.500 -0.370 0.000 0.903 127 K HN 0.864 nan 8.250 nan 0.000 0.485 128 N N 1.590 119.986 118.700 -0.505 0.000 2.936 128 N HA -0.238 4.502 4.740 -0.000 0.000 0.236 128 N C 0.200 175.737 175.510 0.044 0.000 0.930 128 N CA 1.551 54.460 53.050 -0.235 0.000 0.966 128 N CB -0.423 37.943 38.487 -0.201 0.000 1.090 128 N HN 0.579 nan 8.380 nan 0.000 0.592 129 K N -0.126 120.366 120.400 0.153 0.000 2.703 129 K HA 0.385 4.705 4.320 -0.000 0.000 0.196 129 K C 0.257 176.859 176.600 0.004 0.000 1.457 129 K CA 0.346 56.660 56.287 0.045 0.000 1.115 129 K CB 1.241 33.705 32.500 -0.060 0.000 1.661 129 K HN -0.017 nan 8.250 nan 0.000 0.552 130 I N 2.312 122.892 120.570 0.015 0.000 2.439 130 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 130 I C -1.151 174.846 176.117 -0.200 0.000 1.021 130 I CA -0.576 60.634 61.300 -0.149 0.000 1.091 130 I CB 2.063 39.880 38.000 -0.304 0.000 1.242 130 I HN 0.123 nan 8.210 nan 0.000 0.439 131 E N 6.090 126.069 120.200 -0.368 0.000 2.238 131 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 131 E C -1.714 174.718 176.600 -0.279 0.000 0.887 131 E CA -0.656 55.354 56.400 -0.649 0.000 0.769 131 E CB 2.503 31.475 29.700 -1.212 0.000 1.187 131 E HN 0.322 nan 8.360 nan 0.000 0.416 132 V N 4.664 124.445 119.914 -0.222 0.000 2.483 132 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 132 V C -0.746 175.443 176.094 0.158 0.000 1.035 132 V CA -0.649 61.658 62.300 0.011 0.000 0.896 132 V CB 1.156 32.982 31.823 0.005 0.000 0.986 132 V HN 0.622 nan 8.190 nan 0.000 0.447 133 F N 4.847 124.841 119.950 0.073 0.000 2.565 133 F HA 0.611 5.138 4.527 -0.000 0.000 0.313 133 F C -1.381 174.508 175.800 0.148 0.000 1.091 133 F CA -1.088 56.981 58.000 0.115 0.000 0.915 133 F CB 1.778 40.890 39.000 0.188 0.000 1.208 133 F HN 0.510 nan 8.300 nan 0.000 0.453 134 Y N 8.796 128.583 120.300 -0.856 0.000 2.464 134 Y HA 0.468 5.018 4.550 -0.000 0.000 0.326 134 Y C -2.048 173.233 175.900 -1.032 0.000 0.969 134 Y CA -2.925 54.763 58.100 -0.687 0.000 1.270 134 Y CB 1.199 39.453 38.460 -0.344 0.000 1.103 134 Y HN 0.443 nan 8.280 nan 0.000 0.491 135 P HA 0.196 nan 4.420 nan 0.000 0.236 135 P C 0.250 177.062 177.300 -0.813 0.000 1.177 135 P CA 1.368 63.977 63.100 -0.818 0.000 0.773 135 P CB 0.504 31.899 31.700 -0.507 0.000 0.878 136 G N 0.093 108.003 108.800 -1.483 0.000 2.555 136 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 136 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 136 G C -3.286 171.321 174.900 -0.489 0.000 1.275 136 G CA -1.059 43.411 45.100 -1.051 0.000 0.871 136 G HN -0.108 nan 8.290 nan 0.000 0.603 137 P HA 0.350 nan 4.420 nan 0.000 0.266 137 P C 0.968 178.220 177.300 -0.079 0.000 1.186 137 P CA 1.556 64.638 63.100 -0.030 0.000 0.767 137 P CB 0.868 32.575 31.700 0.012 0.000 0.820 138 G N 0.868 109.505 108.800 -0.272 0.000 3.431 138 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.152 138 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.152 138 G C 0.798 174.863 174.900 -1.391 0.000 1.206 138 G CA 0.201 44.694 45.100 -1.012 0.000 1.462 138 G HN 0.506 nan 8.290 nan 0.000 0.729 139 H N 1.412 119.366 119.070 -1.860 0.000 2.421 139 H HA 0.176 4.732 4.556 -0.000 0.000 0.298 139 H C 0.973 176.058 175.328 -0.406 0.000 1.087 139 H CA 2.519 57.878 56.048 -1.149 0.000 1.330 139 H CB -0.033 29.319 29.762 -0.684 0.000 1.388 139 H HN 0.612 nan 8.280 nan 0.000 0.526 140 T N -5.331 109.004 114.554 -0.366 0.000 2.853 140 T HA 0.249 4.599 4.350 -0.000 0.000 0.311 140 T C -2.388 172.280 174.700 -0.053 0.000 1.307 140 T CA -1.542 60.458 62.100 -0.167 0.000 1.019 140 T CB 1.897 70.734 68.868 -0.051 0.000 1.264 140 T HN -0.253 nan 8.240 nan 0.000 0.497 141 P HA -0.024 nan 4.420 nan 0.000 0.223 141 P C 0.887 178.229 177.300 0.070 0.000 1.144 141 P CA 1.062 64.167 63.100 0.008 0.000 0.783 141 P CB 0.074 31.747 31.700 -0.046 0.000 0.771 142 D N -1.940 118.496 120.400 0.059 0.000 2.423 142 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 142 D C 0.144 176.542 176.300 0.163 0.000 1.068 142 D CA -0.189 53.838 54.000 0.045 0.000 0.860 142 D CB -1.279 39.492 40.800 -0.048 0.000 0.992 142 D HN 0.270 nan 8.370 nan 0.000 0.504 143 N N 1.435 120.242 118.700 0.178 0.000 2.219 143 N HA 0.031 4.771 4.740 -0.000 0.000 0.263 143 N C 0.292 175.875 175.510 0.122 0.000 1.269 143 N CA -0.009 53.125 53.050 0.140 0.000 0.831 143 N CB 0.860 39.402 38.487 0.092 0.000 1.059 143 N HN 0.101 nan 8.380 nan 0.000 0.475 144 V N -0.878 119.099 119.914 0.105 0.000 3.102 144 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 144 V C 0.186 176.309 176.094 0.049 0.000 1.135 144 V CA -1.022 61.337 62.300 0.098 0.000 1.022 144 V CB 1.327 33.278 31.823 0.214 0.000 1.056 144 V HN 0.650 nan 8.190 nan 0.000 0.436 145 V N -0.399 119.553 119.914 0.065 0.000 3.103 145 V HA 0.952 5.072 4.120 -0.000 0.000 0.318 145 V C -0.514 175.652 176.094 0.121 0.000 1.114 145 V CA -0.812 61.518 62.300 0.050 0.000 1.020 145 V CB 1.834 33.639 31.823 -0.030 0.000 1.085 145 V HN 0.958 nan 8.190 nan 0.000 0.446 146 V N 1.863 121.849 119.914 0.121 0.000 2.540 146 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 146 V C -0.835 175.287 176.094 0.046 0.000 1.035 146 V CA -0.338 62.021 62.300 0.098 0.000 0.873 146 V CB 1.729 33.638 31.823 0.143 0.000 0.992 146 V HN 1.051 nan 8.190 nan 0.000 0.428 147 W N 6.366 127.503 121.300 -0.272 0.000 2.529 147 W HA 0.630 5.290 4.660 -0.000 0.000 0.321 147 W C -1.690 174.707 176.519 -0.203 0.000 1.047 147 W CA -0.972 56.167 57.345 -0.343 0.000 1.216 147 W CB 1.758 30.934 29.460 -0.474 0.000 1.357 147 W HN 0.441 nan 8.180 nan 0.000 0.489 148 L N 8.841 129.494 121.223 -0.950 0.000 2.371 148 L HA 0.215 4.555 4.340 -0.000 0.000 0.262 148 L C -1.593 174.599 176.870 -1.129 0.000 1.054 148 L CA -1.755 52.613 54.840 -0.786 0.000 0.924 148 L CB 0.976 42.743 42.059 -0.486 0.000 1.295 148 L HN 0.207 nan 8.230 nan 0.000 0.441 149 P HA -0.235 nan 4.420 nan 0.000 0.217 149 P C 0.871 178.029 177.300 -0.235 0.000 1.158 149 P CA 1.506 64.371 63.100 -0.392 0.000 0.887 149 P CB 0.257 32.016 31.700 0.098 0.000 0.792 150 E N -1.210 118.873 120.200 -0.195 0.000 2.515 150 E HA -0.077 4.273 4.350 -0.000 0.000 0.201 150 E C 1.045 177.553 176.600 -0.152 0.000 1.071 150 E CA 0.435 56.761 56.400 -0.124 0.000 0.880 150 E CB -0.104 29.542 29.700 -0.090 0.000 0.828 150 E HN 0.226 nan 8.360 nan 0.000 0.540 151 R N -0.381 119.966 120.500 -0.256 0.000 2.526 151 R HA 0.106 4.446 4.340 -0.000 0.000 0.346 151 R C 0.028 176.175 176.300 -0.254 0.000 0.926 151 R CA -0.176 55.793 56.100 -0.218 0.000 1.147 151 R CB 0.595 30.767 30.300 -0.213 0.000 1.629 151 R HN -0.107 nan 8.270 nan 0.000 0.516 152 K N 0.881 121.028 120.400 -0.421 0.000 3.088 152 K HA -0.151 4.169 4.320 -0.000 0.000 0.273 152 K C -0.239 176.168 176.600 -0.320 0.000 1.111 152 K CA 0.734 56.839 56.287 -0.303 0.000 0.803 152 K CB -1.861 30.691 32.500 0.086 0.000 1.226 152 K HN 0.318 nan 8.250 nan 0.000 0.485 153 I N 1.124 121.334 120.570 -0.599 0.000 2.354 153 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 153 I C 0.120 176.102 176.117 -0.224 0.000 0.989 153 I CA -1.156 59.986 61.300 -0.264 0.000 1.188 153 I CB 1.283 39.163 38.000 -0.199 0.000 1.342 153 I HN -0.061 nan 8.210 nan 0.000 0.457 154 L N 7.682 128.974 121.223 0.115 0.000 2.305 154 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 154 L C -1.050 175.878 176.870 0.097 0.000 1.013 154 L CA -0.255 54.691 54.840 0.176 0.000 0.819 154 L CB 1.256 43.418 42.059 0.172 0.000 1.227 154 L HN 0.393 nan 8.230 nan 0.000 0.417 155 F N 4.940 124.856 119.950 -0.056 0.000 2.404 155 F HA 0.500 5.027 4.527 -0.000 0.000 0.359 155 F C 1.169 176.945 175.800 -0.040 0.000 1.134 155 F CA -0.213 57.754 58.000 -0.055 0.000 1.160 155 F CB 1.163 40.126 39.000 -0.063 0.000 1.186 155 F HN 0.637 nan 8.300 nan 0.000 0.526 156 G N 3.770 112.264 108.800 -0.510 0.000 2.421 156 G HA2 0.294 4.254 3.960 -0.000 0.000 0.217 156 G HA3 0.294 4.254 3.960 -0.000 0.000 0.217 156 G C 0.926 175.451 174.900 -0.625 0.000 1.143 156 G CA 0.547 45.394 45.100 -0.422 0.000 0.784 156 G HN 1.387 nan 8.290 nan 0.000 0.541 157 G N -1.345 106.695 108.800 -1.267 0.000 2.593 157 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 157 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 157 G C 0.730 175.322 174.900 -0.513 0.000 1.312 157 G CA 0.008 44.550 45.100 -0.929 0.000 0.896 157 G HN 0.722 nan 8.290 nan 0.000 0.574 158 C N -0.111 118.901 119.300 -0.479 0.000 2.573 158 C HA 0.333 4.793 4.460 -0.000 0.000 0.273 158 C C 2.092 176.768 174.990 -0.523 0.000 1.346 158 C CA 1.090 59.764 59.018 -0.574 0.000 1.702 158 C CB -1.916 25.356 27.740 -0.781 0.000 1.751 158 C HN 0.517 nan 8.230 nan 0.000 0.583 159 F N 1.054 120.786 119.950 -0.362 0.000 2.473 159 F HA 0.342 4.869 4.527 -0.000 0.000 0.294 159 F C 1.102 176.974 175.800 0.120 0.000 1.103 159 F CA 0.728 58.656 58.000 -0.120 0.000 1.442 159 F CB 0.100 39.011 39.000 -0.148 0.000 1.097 159 F HN -0.029 nan 8.300 nan 0.000 0.547 160 I N 3.891 124.536 120.570 0.126 0.000 2.293 160 I HA 0.077 4.247 4.170 -0.000 0.000 0.299 160 I C -0.335 175.740 176.117 -0.070 0.000 1.153 160 I CA 0.175 61.500 61.300 0.043 0.000 1.302 160 I CB -0.222 37.761 38.000 -0.027 0.000 1.460 160 I HN 0.040 nan 8.210 nan 0.000 0.552 161 K N 8.229 128.568 120.400 -0.102 0.000 2.901 161 K HA 0.270 4.590 4.320 -0.000 0.000 0.199 161 K C -1.579 174.858 176.600 -0.272 0.000 1.140 161 K CA -1.446 54.747 56.287 -0.156 0.000 1.030 161 K CB 0.991 33.421 32.500 -0.117 0.000 1.437 161 K HN 0.284 nan 8.250 nan 0.000 0.552 162 P HA -0.168 nan 4.420 nan 0.000 0.218 162 P C 0.195 177.101 177.300 -0.658 0.000 1.146 162 P CA 1.380 64.104 63.100 -0.627 0.000 0.813 162 P CB 0.088 31.236 31.700 -0.920 0.000 0.778 163 Y N -0.803 119.475 120.300 -0.036 0.000 2.706 163 Y HA 0.616 5.166 4.550 -0.000 0.000 0.255 163 Y C 1.162 177.049 175.900 -0.020 0.000 1.163 163 Y CA -0.383 57.704 58.100 -0.022 0.000 1.174 163 Y CB 0.555 39.019 38.460 0.006 0.000 1.200 163 Y HN -0.025 nan 8.280 nan 0.000 0.544 164 G N -0.393 108.417 108.800 0.016 0.000 2.277 164 G HA2 0.033 3.993 3.960 -0.000 0.000 0.272 164 G HA3 0.033 3.993 3.960 -0.000 0.000 0.272 164 G C -0.070 174.799 174.900 -0.053 0.000 1.692 164 G CA -0.969 44.137 45.100 0.010 0.000 0.926 164 G HN 0.163 nan 8.290 nan 0.000 0.720 165 L N 1.677 122.839 121.223 -0.101 0.000 2.191 165 L HA 0.237 4.577 4.340 -0.000 0.000 0.212 165 L C 2.161 179.048 176.870 0.028 0.000 1.103 165 L CA 1.645 56.408 54.840 -0.127 0.000 0.769 165 L CB -0.895 41.052 42.059 -0.187 0.000 0.908 165 L HN 1.775 nan 8.230 nan 0.000 0.438 166 G N 0.413 109.228 108.800 0.024 0.000 2.593 166 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.237 166 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.237 166 G C -0.138 174.631 174.900 -0.218 0.000 1.312 166 G CA -0.022 44.922 45.100 -0.261 0.000 0.896 166 G HN 0.418 nan 8.290 nan 0.000 0.574 167 N N 0.580 118.854 118.700 -0.711 0.000 2.347 167 N HA 0.185 4.925 4.740 -0.000 0.000 0.278 167 N C 1.358 176.942 175.510 0.123 0.000 1.367 167 N CA 0.562 53.522 53.050 -0.150 0.000 0.898 167 N CB -0.108 38.177 38.487 -0.337 0.000 1.203 167 N HN 0.579 nan 8.380 nan 0.000 0.491 168 L N 2.708 124.061 121.223 0.217 0.000 2.611 168 L HA 0.219 4.559 4.340 -0.000 0.000 0.229 168 L C 2.132 179.091 176.870 0.148 0.000 1.137 168 L CA -0.012 54.947 54.840 0.198 0.000 0.901 168 L CB -0.309 41.874 42.059 0.206 0.000 1.098 168 L HN 0.721 nan 8.230 nan 0.000 0.456 169 G N 0.419 109.302 108.800 0.139 0.000 2.547 169 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 169 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 169 G C 0.941 175.912 174.900 0.118 0.000 1.140 169 G CA 1.108 46.280 45.100 0.120 0.000 0.760 169 G HN 0.386 nan 8.290 nan 0.000 0.583 170 D N 0.309 120.780 120.400 0.118 0.000 2.501 170 D HA 0.399 5.039 4.640 -0.000 0.000 0.224 170 D C 0.996 177.304 176.300 0.014 0.000 1.202 170 D CA 0.075 54.143 54.000 0.115 0.000 0.829 170 D CB 0.673 41.630 40.800 0.261 0.000 1.023 170 D HN 0.338 nan 8.370 nan 0.000 0.499 171 A N 1.115 123.945 122.820 0.016 0.000 2.386 171 A HA 0.207 4.527 4.320 -0.000 0.000 0.248 171 A C 0.488 178.101 177.584 0.049 0.000 1.082 171 A CA -0.198 51.843 52.037 0.006 0.000 0.789 171 A CB 0.464 19.573 19.000 0.182 0.000 1.025 171 A HN -0.011 nan 8.150 nan 0.000 0.490 172 N N 1.957 120.675 118.700 0.030 0.000 2.936 172 N HA 0.196 4.936 4.740 -0.000 0.000 0.243 172 N C 0.416 176.024 175.510 0.162 0.000 1.149 172 N CA -0.408 52.681 53.050 0.065 0.000 0.914 172 N CB 0.383 38.882 38.487 0.020 0.000 1.179 172 N HN 0.489 nan 8.380 nan 0.000 0.502 173 I N 2.226 122.908 120.570 0.187 0.000 2.248 173 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 173 I C 1.595 177.810 176.117 0.163 0.000 1.107 173 I CA 1.470 62.896 61.300 0.210 0.000 1.373 173 I CB 0.163 38.246 38.000 0.138 0.000 1.055 173 I HN 0.438 nan 8.210 nan 0.000 0.418 174 E N 0.111 120.380 120.200 0.116 0.000 2.072 174 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 174 E C 2.251 178.914 176.600 0.106 0.000 0.985 174 E CA 1.380 57.834 56.400 0.089 0.000 0.801 174 E CB -0.592 29.145 29.700 0.063 0.000 0.750 174 E HN 0.493 nan 8.360 nan 0.000 0.452 175 A N 0.248 123.138 122.820 0.117 0.000 2.016 175 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 175 A C 1.772 179.474 177.584 0.197 0.000 1.162 175 A CA 0.597 52.703 52.037 0.115 0.000 0.662 175 A CB -0.780 18.262 19.000 0.070 0.000 0.812 175 A HN 0.364 nan 8.150 nan 0.000 0.450 176 W N 2.012 123.326 121.300 0.023 0.000 2.321 176 W HA -0.125 4.535 4.660 -0.000 0.000 0.306 176 W C -0.995 175.532 176.519 0.014 0.000 1.217 176 W CA 2.153 59.501 57.345 0.005 0.000 1.257 176 W CB -1.341 28.067 29.460 -0.087 0.000 1.145 176 W HN 0.341 nan 8.180 nan 0.000 0.509 177 P HA -0.208 nan 4.420 nan 0.000 0.217 177 P C 1.571 178.949 177.300 0.131 0.000 1.150 177 P CA 2.248 65.411 63.100 0.106 0.000 0.832 177 P CB -0.239 31.483 31.700 0.037 0.000 0.787 178 K N 0.238 120.716 120.400 0.131 0.000 2.103 178 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 178 K C 2.129 178.802 176.600 0.122 0.000 1.052 178 K CA 1.321 57.666 56.287 0.096 0.000 0.945 178 K CB -0.181 32.358 32.500 0.065 0.000 0.722 178 K HN -0.032 nan 8.250 nan 0.000 0.443 179 S N 0.770 116.581 115.700 0.185 0.000 2.383 179 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 179 S C 2.006 176.801 174.600 0.325 0.000 1.026 179 S CA 1.085 59.401 58.200 0.194 0.000 0.981 179 S CB -0.134 63.211 63.200 0.241 0.000 0.818 179 S HN 0.502 nan 8.310 nan 0.000 0.472 180 A N 1.656 124.748 122.820 0.453 0.000 1.968 180 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 180 A C 2.113 179.816 177.584 0.200 0.000 1.169 180 A CA 1.084 53.368 52.037 0.412 0.000 0.638 180 A CB -0.276 18.888 19.000 0.273 0.000 0.812 180 A HN 0.162 nan 8.150 nan 0.000 0.446 181 K N -0.413 120.069 120.400 0.136 0.000 2.001 181 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 181 K C 1.923 178.554 176.600 0.052 0.000 1.048 181 K CA 1.373 57.701 56.287 0.069 0.000 0.932 181 K CB -0.822 31.708 32.500 0.049 0.000 0.715 181 K HN 0.406 nan 8.250 nan 0.000 0.437 182 L N 1.167 122.430 121.223 0.066 0.000 1.990 182 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 182 L C 2.405 179.301 176.870 0.043 0.000 1.072 182 L CA 1.342 56.215 54.840 0.054 0.000 0.755 182 L CB -0.627 41.480 42.059 0.080 0.000 0.889 182 L HN 0.149 nan 8.230 nan 0.000 0.432 183 L N -0.342 120.945 121.223 0.108 0.000 2.046 183 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 183 L C 2.534 179.415 176.870 0.019 0.000 1.077 183 L CA 2.015 56.916 54.840 0.102 0.000 0.747 183 L CB -0.766 41.378 42.059 0.142 0.000 0.896 183 L HN 0.335 nan 8.230 nan 0.000 0.432 184 K N -0.750 119.671 120.400 0.036 0.000 2.009 184 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 184 K C 2.169 178.730 176.600 -0.065 0.000 1.049 184 K CA 2.028 58.316 56.287 0.002 0.000 0.929 184 K CB -0.250 32.259 32.500 0.014 0.000 0.714 184 K HN 0.617 nan 8.250 nan 0.000 0.440 185 S N 0.729 116.375 115.700 -0.089 0.000 2.345 185 S HA -0.174 4.296 4.470 -0.000 0.000 0.220 185 S C 1.983 176.429 174.600 -0.256 0.000 1.031 185 S CA 1.390 59.509 58.200 -0.135 0.000 0.996 185 S CB -0.445 62.691 63.200 -0.107 0.000 0.882 185 S HN 0.299 nan 8.310 nan 0.000 0.445 186 K N 1.149 121.326 120.400 -0.372 0.000 2.127 186 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 186 K C 0.410 176.408 176.600 -1.004 0.000 1.047 186 K CA 1.591 57.428 56.287 -0.749 0.000 0.927 186 K CB -0.491 31.370 32.500 -1.065 0.000 0.716 186 K HN 0.614 nan 8.250 nan 0.000 0.450 187 Y N -1.203 118.817 120.300 -0.467 0.000 2.715 187 Y HA 0.359 4.909 4.550 -0.000 0.000 0.255 187 Y C 1.317 177.015 175.900 -0.336 0.000 1.139 187 Y CA -0.314 57.454 58.100 -0.554 0.000 1.151 187 Y CB 0.602 38.690 38.460 -0.619 0.000 1.201 187 Y HN 0.110 nan 8.280 nan 0.000 0.556 188 G N 0.541 109.260 108.800 -0.135 0.000 2.586 188 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 188 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 188 G C 1.313 176.186 174.900 -0.046 0.000 1.128 188 G CA 0.398 45.457 45.100 -0.069 0.000 0.774 188 G HN 0.485 nan 8.290 nan 0.000 0.543 189 K N 0.004 120.360 120.400 -0.072 0.000 2.500 189 K HA 0.636 4.956 4.320 -0.000 0.000 0.206 189 K C 0.640 177.302 176.600 0.104 0.000 1.034 189 K CA -0.161 56.125 56.287 -0.001 0.000 1.179 189 K CB 0.609 33.101 32.500 -0.014 0.000 0.884 189 K HN 0.072 nan 8.250 nan 0.000 0.493 190 A N 1.726 124.607 122.820 0.102 0.000 2.401 190 A HA 0.131 4.451 4.320 -0.000 0.000 0.259 190 A C 0.760 178.452 177.584 0.180 0.000 1.103 190 A CA -0.570 51.626 52.037 0.264 0.000 0.789 190 A CB 0.838 19.967 19.000 0.216 0.000 1.035 190 A HN 0.442 nan 8.150 nan 0.000 0.491 191 K N 1.556 122.066 120.400 0.184 0.000 2.284 191 K HA 0.285 4.605 4.320 -0.000 0.000 0.198 191 K C -0.501 176.136 176.600 0.062 0.000 1.048 191 K CA 0.693 57.036 56.287 0.092 0.000 0.987 191 K CB -0.020 32.518 32.500 0.063 0.000 0.800 191 K HN 0.693 nan 8.250 nan 0.000 0.486 192 L N 1.583 122.849 121.223 0.072 0.000 2.562 192 L HA 0.335 4.675 4.340 -0.000 0.000 0.266 192 L C -1.437 175.466 176.870 0.056 0.000 0.949 192 L CA -1.014 53.850 54.840 0.041 0.000 0.879 192 L CB 2.434 44.496 42.059 0.005 0.000 1.278 192 L HN -0.277 nan 8.230 nan 0.000 0.404 193 V N 3.884 123.822 119.914 0.040 0.000 2.370 193 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 193 V C -0.050 176.048 176.094 0.006 0.000 1.023 193 V CA -0.637 61.679 62.300 0.026 0.000 0.857 193 V CB 2.084 33.914 31.823 0.012 0.000 0.985 193 V HN 0.411 nan 8.190 nan 0.000 0.443 194 V N 8.333 128.254 119.914 0.012 0.000 2.333 194 V HA 0.370 4.490 4.120 -0.000 0.000 0.274 194 V C -2.313 173.735 176.094 -0.076 0.000 1.028 194 V CA -1.702 60.616 62.300 0.030 0.000 0.851 194 V CB 1.463 33.395 31.823 0.182 0.000 1.000 194 V HN 0.728 nan 8.190 nan 0.000 0.456 195 P HA 0.373 nan 4.420 nan 0.000 0.282 195 P C 0.594 177.864 177.300 -0.049 0.000 1.259 195 P CA -0.369 62.665 63.100 -0.109 0.000 0.826 195 P CB 1.252 32.938 31.700 -0.024 0.000 1.064 196 S N -0.167 115.374 115.700 -0.265 0.000 2.414 196 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 196 S C 0.900 175.127 174.600 -0.621 0.000 1.022 196 S CA 1.135 59.091 58.200 -0.406 0.000 0.958 196 S CB -0.571 62.223 63.200 -0.676 0.000 0.797 196 S HN 0.554 nan 8.310 nan 0.000 0.493 197 H N -0.144 118.881 119.070 -0.075 0.000 2.785 197 H HA 0.500 5.056 4.556 -0.000 0.000 0.268 197 H C -0.156 175.200 175.328 0.048 0.000 1.153 197 H CA -0.117 55.874 56.048 -0.095 0.000 1.111 197 H CB 0.512 30.223 29.762 -0.086 0.000 1.633 197 H HN 0.143 nan 8.280 nan 0.000 0.576 198 S N 0.366 116.208 115.700 0.236 0.000 2.704 198 S HA 0.285 4.755 4.470 -0.000 0.000 0.296 198 S C 0.019 174.808 174.600 0.315 0.000 1.138 198 S CA -0.907 57.468 58.200 0.291 0.000 0.875 198 S CB 2.810 66.170 63.200 0.267 0.000 1.151 198 S HN 0.080 nan 8.310 nan 0.000 0.500 199 E N 1.092 121.429 120.200 0.230 0.000 2.392 199 E HA 0.267 4.617 4.350 -0.000 0.000 0.259 199 E C -0.166 176.459 176.600 0.041 0.000 1.108 199 E CA -0.262 56.191 56.400 0.089 0.000 0.916 199 E CB 0.583 30.331 29.700 0.080 0.000 0.989 199 E HN 0.334 nan 8.360 nan 0.000 0.432 200 V N 0.899 120.787 119.914 -0.043 0.000 2.999 200 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 200 V C 0.980 177.083 176.094 0.014 0.000 1.084 200 V CA 1.038 63.323 62.300 -0.026 0.000 1.155 200 V CB 1.003 32.791 31.823 -0.057 0.000 0.975 200 V HN 0.837 nan 8.190 nan 0.000 0.490 201 G N 2.654 111.465 108.800 0.018 0.000 2.753 201 G HA2 0.629 4.589 3.960 -0.000 0.000 0.303 201 G HA3 0.629 4.589 3.960 -0.000 0.000 0.303 201 G C -1.650 173.265 174.900 0.025 0.000 1.242 201 G CA -0.103 45.015 45.100 0.030 0.000 0.810 201 G HN 0.731 nan 8.290 nan 0.000 0.515 202 D N -1.554 118.863 120.400 0.028 0.000 2.650 202 D HA 0.591 5.231 4.640 -0.000 0.000 0.255 202 D C 1.571 177.889 176.300 0.028 0.000 1.135 202 D CA 0.189 54.209 54.000 0.032 0.000 1.099 202 D CB 0.827 41.646 40.800 0.032 0.000 1.273 202 D HN 0.750 nan 8.370 nan 0.000 0.628 203 A N -0.035 122.806 122.820 0.035 0.000 2.067 203 A HA -0.264 4.056 4.320 -0.000 0.000 0.224 203 A C 1.987 179.577 177.584 0.011 0.000 1.172 203 A CA 3.114 55.166 52.037 0.026 0.000 0.662 203 A CB -1.563 17.452 19.000 0.024 0.000 0.814 203 A HN 0.679 nan 8.150 nan 0.000 0.468 204 S N -0.063 115.643 115.700 0.011 0.000 2.420 204 S HA -0.145 4.325 4.470 -0.000 0.000 0.237 204 S C 1.719 176.310 174.600 -0.015 0.000 1.023 204 S CA 1.507 59.709 58.200 0.004 0.000 0.991 204 S CB -0.772 62.437 63.200 0.015 0.000 0.792 204 S HN 0.528 nan 8.310 nan 0.000 0.488 205 L N 0.523 121.732 121.223 -0.022 0.000 2.265 205 L HA -0.002 4.338 4.340 -0.000 0.000 0.215 205 L C 2.426 179.263 176.870 -0.054 0.000 1.117 205 L CA 0.851 55.651 54.840 -0.067 0.000 0.782 205 L CB -0.597 41.425 42.059 -0.063 0.000 0.914 205 L HN 0.359 nan 8.230 nan 0.000 0.441 206 L N -0.379 120.837 121.223 -0.012 0.000 2.072 206 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 206 L C 2.658 179.528 176.870 -0.000 0.000 1.079 206 L CA 1.205 56.056 54.840 0.018 0.000 0.752 206 L CB -0.512 41.565 42.059 0.029 0.000 0.906 206 L HN 0.241 nan 8.230 nan 0.000 0.436 207 K N 0.899 121.289 120.400 -0.017 0.000 2.025 207 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 207 K C 2.198 178.767 176.600 -0.053 0.000 1.049 207 K CA 1.230 57.502 56.287 -0.025 0.000 0.933 207 K CB -0.081 32.408 32.500 -0.019 0.000 0.714 207 K HN 0.188 nan 8.250 nan 0.000 0.438 208 L N 0.576 121.754 121.223 -0.074 0.000 2.042 208 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 208 L C 2.459 179.230 176.870 -0.166 0.000 1.076 208 L CA 1.654 56.423 54.840 -0.118 0.000 0.749 208 L CB -0.758 41.198 42.059 -0.172 0.000 0.893 208 L HN 0.313 nan 8.230 nan 0.000 0.432 209 T N 0.294 114.752 114.554 -0.161 0.000 2.708 209 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 209 T C 1.825 176.381 174.700 -0.240 0.000 1.037 209 T CA 1.502 63.477 62.100 -0.210 0.000 1.146 209 T CB -0.322 68.489 68.868 -0.096 0.000 0.865 209 T HN 0.158 nan 8.240 nan 0.000 0.435 210 L N 1.611 122.760 121.223 -0.123 0.000 2.013 210 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 210 L C 2.205 178.989 176.870 -0.143 0.000 1.073 210 L CA 1.876 56.654 54.840 -0.103 0.000 0.753 210 L CB -0.873 41.169 42.059 -0.028 0.000 0.890 210 L HN 0.274 nan 8.230 nan 0.000 0.432 211 E N -1.053 119.074 120.200 -0.123 0.000 2.085 211 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 211 E C 2.181 178.688 176.600 -0.154 0.000 0.994 211 E CA 1.315 57.649 56.400 -0.110 0.000 0.801 211 E CB -0.112 29.541 29.700 -0.080 0.000 0.743 211 E HN 0.557 nan 8.360 nan 0.000 0.453 212 Q N -0.012 119.657 119.800 -0.218 0.000 2.046 212 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 212 Q C 2.244 178.027 176.000 -0.362 0.000 0.975 212 Q CA 1.398 57.038 55.803 -0.271 0.000 0.836 212 Q CB -0.476 28.064 28.738 -0.331 0.000 0.896 212 Q HN 0.275 nan 8.270 nan 0.000 0.428 213 A N 0.532 123.048 122.820 -0.508 0.000 1.865 213 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 213 A C 2.473 179.903 177.584 -0.257 0.000 1.191 213 A CA 1.947 53.645 52.037 -0.565 0.000 0.623 213 A CB -0.968 17.658 19.000 -0.624 0.000 0.826 213 A HN 0.208 nan 8.150 nan 0.000 0.444 214 V N 0.424 120.234 119.914 -0.174 0.000 2.282 214 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 214 V C 2.560 178.604 176.094 -0.084 0.000 1.057 214 V CA 2.507 64.751 62.300 -0.092 0.000 1.032 214 V CB -0.691 31.091 31.823 -0.068 0.000 0.645 214 V HN 0.724 nan 8.190 nan 0.000 0.447 215 K N 0.059 120.398 120.400 -0.102 0.000 2.362 215 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 215 K C 1.974 178.529 176.600 -0.076 0.000 1.046 215 K CA 1.221 57.462 56.287 -0.077 0.000 0.952 215 K CB -0.304 32.150 32.500 -0.077 0.000 0.753 215 K HN 0.526 nan 8.250 nan 0.000 0.466 216 G N 1.020 109.752 108.800 -0.113 0.000 2.395 216 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 216 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 216 G C 1.270 176.150 174.900 -0.034 0.000 1.177 216 G CA 0.275 45.320 45.100 -0.091 0.000 0.794 216 G HN 0.269 nan 8.290 nan 0.000 0.532 217 L N 1.187 122.392 121.223 -0.031 0.000 2.072 217 L HA 0.162 4.502 4.340 -0.000 0.000 0.205 217 L C 2.177 179.047 176.870 -0.000 0.000 1.079 217 L CA 1.754 56.596 54.840 0.002 0.000 0.752 217 L CB -0.834 41.231 42.059 0.011 0.000 0.906 217 L HN 0.144 nan 8.230 nan 0.000 0.436 218 N N -0.479 118.214 118.700 -0.012 0.000 2.142 218 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 218 N C 1.600 177.107 175.510 -0.005 0.000 1.023 218 N CA 1.027 54.072 53.050 -0.008 0.000 0.852 218 N CB -0.141 38.337 38.487 -0.015 0.000 0.998 218 N HN 0.251 nan 8.380 nan 0.000 0.424 219 E N -0.047 120.147 120.200 -0.010 0.000 2.478 219 E HA 0.016 4.366 4.350 -0.000 0.000 0.198 219 E C 0.911 177.515 176.600 0.006 0.000 1.046 219 E CA 0.350 56.747 56.400 -0.004 0.000 0.870 219 E CB -0.097 29.598 29.700 -0.009 0.000 0.818 219 E HN 0.419 nan 8.360 nan 0.000 0.527 220 S N -1.158 114.548 115.700 0.010 0.000 2.540 220 S HA 0.143 4.613 4.470 -0.000 0.000 0.218 220 S C 0.578 175.189 174.600 0.019 0.000 0.977 220 S CA -0.503 57.709 58.200 0.020 0.000 0.918 220 S CB -0.006 63.212 63.200 0.031 0.000 0.806 220 S HN 0.162 nan 8.310 nan 0.000 0.496 221 K N 0.000 120.408 120.400 0.014 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.295 56.287 0.013 0.000 0.838 221 K CB 0.000 32.508 32.500 0.014 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543