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 1p7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMIFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.748 176.300 -0.921 0.000 1.140 1 M CA 0.000 54.825 55.300 -0.792 0.000 0.988 1 M CB 0.000 31.907 32.600 -1.155 0.000 1.302 2 N N 2.710 120.888 118.700 -0.871 0.000 3.106 2 N HA 0.469 5.209 4.740 -0.001 0.000 0.253 2 N C 0.159 175.417 175.510 -0.420 0.000 1.506 2 N CA -0.802 51.954 53.050 -0.491 0.000 0.876 2 N CB 0.342 38.755 38.487 -0.124 0.000 1.452 2 N HN 0.653 nan 8.380 nan 0.000 0.542 3 I N -0.647 119.918 120.570 -0.009 0.000 2.264 3 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 3 I C 1.540 177.657 176.117 -0.001 0.000 1.111 3 I CA 1.356 62.724 61.300 0.112 0.000 1.382 3 I CB -0.122 38.043 38.000 0.274 0.000 1.060 3 I HN 0.520 nan 8.210 nan 0.000 0.418 4 F N 2.087 121.956 119.950 -0.135 0.000 2.075 4 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 4 F C 2.281 177.763 175.800 -0.530 0.000 1.113 4 F CA 2.091 59.752 58.000 -0.564 0.000 1.218 4 F CB -0.547 38.278 39.000 -0.292 0.000 0.984 4 F HN 0.097 nan 8.300 nan 0.000 0.472 5 E N 0.136 119.989 120.200 -0.578 0.000 2.085 5 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 5 E C 2.335 178.590 176.600 -0.575 0.000 0.994 5 E CA 1.690 57.711 56.400 -0.632 0.000 0.801 5 E CB -0.429 29.029 29.700 -0.403 0.000 0.743 5 E HN 0.543 nan 8.360 nan 0.000 0.453 6 M N 0.576 119.836 119.600 -0.567 0.000 2.080 6 M HA -0.200 4.280 4.480 -0.001 0.000 0.260 6 M C 2.071 178.165 176.300 -0.345 0.000 1.068 6 M CA 1.582 56.547 55.300 -0.557 0.000 1.109 6 M CB 0.025 32.319 32.600 -0.509 0.000 1.342 6 M HN 0.157 nan 8.290 nan 0.000 0.405 7 L N -0.622 120.353 121.223 -0.413 0.000 2.179 7 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 7 L C 2.659 179.288 176.870 -0.403 0.000 1.096 7 L CA 0.855 55.476 54.840 -0.365 0.000 0.779 7 L CB -0.502 41.293 42.059 -0.440 0.000 0.922 7 L HN 0.361 nan 8.230 nan 0.000 0.443 8 R N 0.524 120.631 120.500 -0.654 0.000 2.105 8 R HA -0.187 4.153 4.340 -0.001 0.000 0.239 8 R C 2.191 178.312 176.300 -0.299 0.000 1.135 8 R CA 1.586 57.344 56.100 -0.571 0.000 0.967 8 R CB -0.195 29.589 30.300 -0.860 0.000 0.861 8 R HN 0.286 nan 8.270 nan 0.000 0.442 9 I N 0.563 120.991 120.570 -0.238 0.000 2.193 9 I HA -0.237 3.933 4.170 -0.001 0.000 0.240 9 I C 1.710 177.812 176.117 -0.024 0.000 1.084 9 I CA 1.284 62.529 61.300 -0.091 0.000 1.365 9 I CB -0.219 37.790 38.000 0.016 0.000 1.064 9 I HN 0.156 nan 8.210 nan 0.000 0.410 10 D N 0.472 120.884 120.400 0.019 0.000 2.117 10 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 10 D C 2.132 178.465 176.300 0.054 0.000 0.982 10 D CA 1.192 55.235 54.000 0.071 0.000 0.828 10 D CB -0.103 40.782 40.800 0.142 0.000 0.967 10 D HN 0.334 nan 8.370 nan 0.000 0.464 11 E N -0.065 120.152 120.200 0.029 0.000 2.276 11 E HA 0.224 4.574 4.350 -0.001 0.000 0.193 11 E C 0.986 177.609 176.600 0.038 0.000 0.983 11 E CA 0.498 56.943 56.400 0.075 0.000 0.861 11 E CB 0.714 30.493 29.700 0.132 0.000 0.817 11 E HN 0.206 nan 8.360 nan 0.000 0.485 12 G N 1.553 110.336 108.800 -0.028 0.000 2.721 12 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.686 12 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.686 12 G C -0.838 174.041 174.900 -0.035 0.000 1.236 12 G CA -0.464 44.605 45.100 -0.051 0.000 0.786 12 G HN 0.168 nan 8.290 nan 0.000 0.616 13 L N 2.452 123.642 121.223 -0.055 0.000 2.276 13 L HA 0.621 4.960 4.340 -0.001 0.000 0.286 13 L C 0.344 177.220 176.870 0.009 0.000 1.024 13 L CA -1.028 53.807 54.840 -0.007 0.000 0.826 13 L CB 0.580 42.614 42.059 -0.042 0.000 1.211 13 L HN 0.599 nan 8.230 nan 0.000 0.422 14 R N 5.830 126.368 120.500 0.064 0.000 2.387 14 R HA 0.333 4.673 4.340 -0.001 0.000 0.314 14 R C 0.301 176.678 176.300 0.128 0.000 0.958 14 R CA -0.559 55.568 56.100 0.046 0.000 0.846 14 R CB 1.933 32.206 30.300 -0.045 0.000 1.147 14 R HN 0.764 nan 8.270 nan 0.000 0.447 15 L N 1.308 122.584 121.223 0.088 0.000 2.567 15 L HA 0.155 4.495 4.340 -0.001 0.000 0.225 15 L C 0.420 177.355 176.870 0.108 0.000 1.119 15 L CA 0.877 55.773 54.840 0.094 0.000 0.871 15 L CB 0.047 42.142 42.059 0.060 0.000 1.036 15 L HN 0.273 nan 8.230 nan 0.000 0.459 16 K N 0.516 120.997 120.400 0.136 0.000 2.318 16 K HA 0.489 4.808 4.320 -0.001 0.000 0.249 16 K C -0.414 176.340 176.600 0.256 0.000 0.942 16 K CA -0.914 55.463 56.287 0.150 0.000 0.808 16 K CB 2.868 35.435 32.500 0.112 0.000 1.189 16 K HN -0.113 nan 8.250 nan 0.000 0.428 17 I N 2.895 123.591 120.570 0.210 0.000 2.872 17 I HA -0.061 4.109 4.170 -0.001 0.000 0.291 17 I C -0.089 176.250 176.117 0.371 0.000 1.216 17 I CA 0.473 61.918 61.300 0.241 0.000 1.424 17 I CB -0.182 37.899 38.000 0.134 0.000 1.351 17 I HN 0.607 nan 8.210 nan 0.000 0.592 18 Y N 3.115 123.537 120.300 0.203 0.000 2.705 18 Y HA 0.568 5.118 4.550 -0.001 0.000 0.332 18 Y C -1.289 174.702 175.900 0.152 0.000 1.221 18 Y CA -1.530 56.669 58.100 0.166 0.000 1.059 18 Y CB 0.935 39.456 38.460 0.101 0.000 1.298 18 Y HN 0.227 nan 8.280 nan 0.000 0.459 19 K N 2.382 122.856 120.400 0.124 0.000 2.183 19 K HA 0.196 4.516 4.320 -0.001 0.000 0.274 19 K C -0.967 175.634 176.600 0.002 0.000 1.009 19 K CA -0.684 55.543 56.287 -0.100 0.000 0.888 19 K CB 1.246 33.648 32.500 -0.163 0.000 1.078 19 K HN 0.825 nan 8.250 nan 0.000 0.459 20 D N 0.714 121.050 120.400 -0.106 0.000 2.398 20 D HA -0.076 4.564 4.640 -0.001 0.000 0.264 20 D C 1.237 177.530 176.300 -0.011 0.000 1.263 20 D CA -0.186 53.828 54.000 0.022 0.000 1.037 20 D CB -0.033 40.784 40.800 0.028 0.000 1.101 20 D HN 0.538 nan 8.370 nan 0.000 0.551 21 T N -3.178 111.387 114.554 0.018 0.000 2.881 21 T HA -0.144 4.206 4.350 -0.001 0.000 0.270 21 T C 1.064 175.696 174.700 -0.113 0.000 1.068 21 T CA 1.114 63.203 62.100 -0.020 0.000 1.131 21 T CB -0.289 68.591 68.868 0.021 0.000 0.871 21 T HN 0.303 nan 8.240 nan 0.000 0.479 22 E N 0.846 120.920 120.200 -0.209 0.000 2.465 22 E HA 0.395 4.744 4.350 -0.001 0.000 0.191 22 E C 1.389 177.533 176.600 -0.760 0.000 1.053 22 E CA 0.378 56.517 56.400 -0.435 0.000 0.869 22 E CB -0.196 29.255 29.700 -0.414 0.000 0.977 22 E HN 0.656 nan 8.360 nan 0.000 0.483 23 G N 0.392 108.906 108.800 -0.477 0.000 2.160 23 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.244 23 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.244 23 G C -0.310 174.307 174.900 -0.472 0.000 1.022 23 G CA -0.040 44.799 45.100 -0.434 0.000 0.741 23 G HN 0.345 nan 8.290 nan 0.000 0.508 24 Y N -0.891 119.278 120.300 -0.219 0.000 2.360 24 Y HA 0.548 5.098 4.550 -0.001 0.000 0.337 24 Y C 0.937 176.657 175.900 -0.300 0.000 1.039 24 Y CA -1.577 56.369 58.100 -0.257 0.000 1.109 24 Y CB 0.989 39.369 38.460 -0.134 0.000 1.201 24 Y HN 0.173 nan 8.280 nan 0.000 0.458 25 Y N 2.082 122.423 120.300 0.068 0.000 2.721 25 Y HA 0.059 4.609 4.550 0.000 0.000 0.329 25 Y C 0.552 176.368 175.900 -0.141 0.000 1.211 25 Y CA 0.545 58.611 58.100 -0.058 0.000 1.512 25 Y CB 0.233 38.684 38.460 -0.014 0.000 1.249 25 Y HN 0.527 nan 8.280 nan 0.000 0.549 26 T N 4.617 119.059 114.554 -0.187 0.000 2.864 26 T HA 0.715 5.064 4.350 -0.001 0.000 0.299 26 T C -1.191 173.346 174.700 -0.271 0.000 1.166 26 T CA -0.755 61.166 62.100 -0.300 0.000 1.007 26 T CB 2.142 70.661 68.868 -0.580 0.000 1.219 26 T HN 0.530 nan 8.240 nan 0.000 0.506 27 I N -0.607 119.997 120.570 0.055 0.000 3.066 27 I HA 0.560 4.730 4.170 -0.001 0.000 0.307 27 I C 0.573 176.905 176.117 0.359 0.000 1.366 27 I CA 0.279 61.745 61.300 0.276 0.000 0.972 27 I CB 1.664 39.793 38.000 0.215 0.000 1.307 27 I HN 0.928 nan 8.210 nan 0.000 0.470 28 G N 4.082 113.083 108.800 0.335 0.000 2.583 28 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.292 28 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.292 28 G C -0.027 175.057 174.900 0.306 0.000 1.203 28 G CA 0.299 45.568 45.100 0.282 0.000 0.987 28 G HN 0.723 nan 8.290 nan 0.000 0.554 29 I N 2.990 123.760 120.570 0.332 0.000 2.206 29 I HA 0.414 4.584 4.170 -0.001 0.000 0.292 29 I C 1.578 177.967 176.117 0.454 0.000 1.156 29 I CA 0.962 62.454 61.300 0.320 0.000 1.356 29 I CB -0.167 37.985 38.000 0.254 0.000 1.494 29 I HN 1.667 nan 8.210 nan 0.000 0.601 30 G N 3.381 112.428 108.800 0.411 0.000 2.225 30 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.267 30 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.267 30 G C 0.268 175.335 174.900 0.278 0.000 1.024 30 G CA 0.175 45.496 45.100 0.367 0.000 0.784 30 G HN 0.779 nan 8.290 nan 0.000 0.507 31 H N -0.423 118.776 119.070 0.214 0.000 3.015 31 H HA 0.472 5.028 4.556 -0.001 0.000 0.268 31 H C 0.718 176.077 175.328 0.051 0.000 1.113 31 H CA -0.719 55.407 56.048 0.129 0.000 1.479 31 H CB 0.375 30.226 29.762 0.149 0.000 1.493 31 H HN 0.356 nan 8.280 nan 0.000 0.486 32 L N 5.907 126.861 121.223 -0.448 0.000 2.462 32 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 32 L C -0.125 176.530 176.870 -0.359 0.000 1.166 32 L CA 0.425 55.079 54.840 -0.310 0.000 0.880 32 L CB 0.239 42.159 42.059 -0.232 0.000 1.142 32 L HN 0.864 nan 8.230 nan 0.000 0.473 33 L N 3.215 124.383 121.223 -0.092 0.000 2.145 33 L HA 0.227 4.566 4.340 -0.001 0.000 0.201 33 L C 0.942 177.804 176.870 -0.012 0.000 1.075 33 L CA 0.915 55.763 54.840 0.013 0.000 0.773 33 L CB -0.109 42.008 42.059 0.097 0.000 0.936 33 L HN 0.816 nan 8.230 nan 0.000 0.451 34 T N -2.186 112.368 114.554 -0.000 0.000 2.786 34 T HA 0.227 4.577 4.350 -0.001 0.000 0.316 34 T C -0.536 174.101 174.700 -0.104 0.000 1.503 34 T CA -0.653 61.425 62.100 -0.037 0.000 1.019 34 T CB 1.563 70.451 68.868 0.033 0.000 1.415 34 T HN -0.024 nan 8.240 nan 0.000 0.496 35 K N 0.899 121.164 120.400 -0.226 0.000 2.358 35 K HA 0.246 4.566 4.320 -0.001 0.000 0.197 35 K C 0.833 177.404 176.600 -0.049 0.000 1.025 35 K CA -0.132 55.884 56.287 -0.451 0.000 1.104 35 K CB 0.517 32.540 32.500 -0.794 0.000 0.855 35 K HN 0.491 nan 8.250 nan 0.000 0.531 36 S N 1.922 117.645 115.700 0.038 0.000 2.572 36 S HA 0.109 4.578 4.470 -0.001 0.000 0.279 36 S C -1.668 173.065 174.600 0.222 0.000 1.341 36 S CA -1.221 57.044 58.200 0.107 0.000 1.043 36 S CB 0.695 63.942 63.200 0.079 0.000 0.887 36 S HN -0.019 nan 8.310 nan 0.000 0.516 37 P HA 0.122 nan 4.420 nan 0.000 0.251 37 P C 0.142 177.653 177.300 0.353 0.000 1.223 37 P CA 0.031 63.266 63.100 0.225 0.000 0.796 37 P CB -0.041 31.732 31.700 0.122 0.000 1.068 38 S N 0.646 116.496 115.700 0.248 0.000 2.455 38 S HA 0.135 4.605 4.470 -0.001 0.000 0.278 38 S C 1.148 175.743 174.600 -0.008 0.000 1.216 38 S CA -0.664 57.615 58.200 0.131 0.000 1.055 38 S CB -0.159 63.077 63.200 0.060 0.000 0.939 38 S HN -0.077 nan 8.310 nan 0.000 0.494 39 L N 6.417 127.562 121.223 -0.129 0.000 2.046 39 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 39 L C 2.276 178.969 176.870 -0.295 0.000 1.077 39 L CA 2.137 56.681 54.840 -0.493 0.000 0.747 39 L CB -0.874 41.005 42.059 -0.300 0.000 0.896 39 L HN 0.925 nan 8.230 nan 0.000 0.432 40 N N -0.008 118.611 118.700 -0.136 0.000 2.061 40 N HA -0.289 4.450 4.740 -0.001 0.000 0.193 40 N C 1.831 177.287 175.510 -0.090 0.000 1.030 40 N CA 1.784 54.780 53.050 -0.090 0.000 0.856 40 N CB -0.114 38.346 38.487 -0.044 0.000 1.023 40 N HN 0.521 nan 8.380 nan 0.000 0.424 41 A N 1.061 123.836 122.820 -0.075 0.000 1.883 41 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 41 A C 2.500 180.041 177.584 -0.072 0.000 1.186 41 A CA 2.180 54.188 52.037 -0.050 0.000 0.624 41 A CB -1.151 17.842 19.000 -0.012 0.000 0.822 41 A HN 0.569 nan 8.150 nan 0.000 0.444 42 A N -0.523 122.205 122.820 -0.153 0.000 1.902 42 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 42 A C 2.131 179.645 177.584 -0.116 0.000 1.181 42 A CA 1.847 53.786 52.037 -0.163 0.000 0.623 42 A CB -0.432 18.278 19.000 -0.483 0.000 0.818 42 A HN 0.553 nan 8.150 nan 0.000 0.443 43 K N -0.179 120.134 120.400 -0.144 0.000 2.057 43 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 43 K C 2.381 178.955 176.600 -0.045 0.000 1.049 43 K CA 1.536 57.772 56.287 -0.084 0.000 0.931 43 K CB -0.218 32.232 32.500 -0.084 0.000 0.714 43 K HN 0.449 nan 8.250 nan 0.000 0.440 44 S N 1.071 116.745 115.700 -0.043 0.000 2.368 44 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 44 S C 1.747 176.340 174.600 -0.011 0.000 1.030 44 S CA 1.079 59.265 58.200 -0.023 0.000 0.999 44 S CB -0.124 63.064 63.200 -0.021 0.000 0.844 44 S HN 0.247 nan 8.310 nan 0.000 0.459 45 E N 1.085 121.281 120.200 -0.008 0.000 2.077 45 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 45 E C 2.093 178.710 176.600 0.027 0.000 0.989 45 E CA 0.606 57.014 56.400 0.014 0.000 0.800 45 E CB -0.562 29.152 29.700 0.024 0.000 0.746 45 E HN 0.346 nan 8.360 nan 0.000 0.452 46 L N 1.841 123.077 121.223 0.021 0.000 1.989 46 L HA -0.200 4.139 4.340 -0.001 0.000 0.211 46 L C 1.528 178.403 176.870 0.008 0.000 1.071 46 L CA 2.047 56.903 54.840 0.027 0.000 0.749 46 L CB -0.713 41.358 42.059 0.021 0.000 0.890 46 L HN -0.041 nan 8.230 nan 0.000 0.431 47 D N -0.449 119.951 120.400 0.000 0.000 2.149 47 D HA -0.231 4.408 4.640 -0.001 0.000 0.198 47 D C 2.178 178.475 176.300 -0.004 0.000 0.990 47 D CA 1.370 55.368 54.000 -0.003 0.000 0.839 47 D CB -0.063 40.734 40.800 -0.006 0.000 0.948 47 D HN 0.390 nan 8.370 nan 0.000 0.460 48 K N 0.425 120.825 120.400 -0.001 0.000 2.025 48 K HA -0.055 4.265 4.320 -0.001 0.000 0.207 48 K C 1.989 178.586 176.600 -0.005 0.000 1.049 48 K CA 1.266 57.553 56.287 -0.001 0.000 0.933 48 K CB -0.056 32.446 32.500 0.004 0.000 0.714 48 K HN 0.038 nan 8.250 nan 0.000 0.438 49 A N 0.952 123.769 122.820 -0.005 0.000 1.898 49 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 49 A C 1.951 179.508 177.584 -0.046 0.000 1.181 49 A CA 1.288 53.308 52.037 -0.029 0.000 0.620 49 A CB -0.426 18.547 19.000 -0.045 0.000 0.819 49 A HN 0.291 nan 8.150 nan 0.000 0.442 50 I N -1.038 119.512 120.570 -0.033 0.000 2.876 50 I HA 0.048 4.217 4.170 -0.001 0.000 0.264 50 I C 1.773 177.879 176.117 -0.018 0.000 1.204 50 I CA 1.309 62.593 61.300 -0.027 0.000 1.485 50 I CB -1.672 36.319 38.000 -0.014 0.000 1.103 50 I HN 0.519 nan 8.210 nan 0.000 0.446 51 G N 2.443 111.235 108.800 -0.014 0.000 2.198 51 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.257 51 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.257 51 G C 0.320 175.215 174.900 -0.008 0.000 1.042 51 G CA 0.531 45.624 45.100 -0.011 0.000 0.791 51 G HN 0.510 nan 8.290 nan 0.000 0.502 52 R N -1.180 119.316 120.500 -0.007 0.000 2.680 52 R HA 0.454 4.794 4.340 -0.001 0.000 0.269 52 R C -1.210 175.088 176.300 -0.003 0.000 1.026 52 R CA -0.933 55.165 56.100 -0.004 0.000 0.889 52 R CB 0.663 30.961 30.300 -0.003 0.000 1.241 52 R HN 0.064 nan 8.270 nan 0.000 0.463 53 N N 1.038 119.737 118.700 -0.003 0.000 2.439 53 N HA 0.075 4.814 4.740 -0.001 0.000 0.243 53 N C 0.314 175.823 175.510 -0.001 0.000 1.088 53 N CA 0.070 53.118 53.050 -0.003 0.000 0.940 53 N CB 1.628 40.113 38.487 -0.003 0.000 1.180 53 N HN 0.652 nan 8.380 nan 0.000 0.505 54 T N -1.138 113.417 114.554 0.001 0.000 3.044 54 T HA 0.067 4.416 4.350 -0.001 0.000 0.250 54 T C 0.771 175.475 174.700 0.006 0.000 1.081 54 T CA -0.255 61.848 62.100 0.006 0.000 1.040 54 T CB -0.122 68.753 68.868 0.011 0.000 0.962 54 T HN 0.394 nan 8.240 nan 0.000 0.506 55 N N 1.333 120.033 118.700 0.000 0.000 2.727 55 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 55 N C 0.992 176.504 175.510 0.003 0.000 1.048 55 N CA 1.315 54.364 53.050 -0.002 0.000 0.714 55 N CB -1.625 36.863 38.487 0.001 0.000 0.959 55 N HN 1.108 nan 8.380 nan 0.000 0.544 56 G N -2.715 106.087 108.800 0.004 0.000 2.168 56 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.263 56 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.263 56 G C -0.057 174.867 174.900 0.041 0.000 0.977 56 G CA 0.487 45.597 45.100 0.017 0.000 0.659 56 G HN 0.880 nan 8.290 nan 0.000 0.533 57 V N 1.846 121.781 119.914 0.035 0.000 2.540 57 V HA 0.762 4.881 4.120 -0.001 0.000 0.302 57 V C 0.533 176.651 176.094 0.040 0.000 1.035 57 V CA -0.445 61.881 62.300 0.043 0.000 0.873 57 V CB 1.741 33.585 31.823 0.034 0.000 0.992 57 V HN 0.674 nan 8.190 nan 0.000 0.428 58 I N 1.399 121.999 120.570 0.050 0.000 3.067 58 I HA 0.911 5.081 4.170 -0.001 0.000 0.312 58 I C 0.268 176.410 176.117 0.042 0.000 1.073 58 I CA -0.569 60.757 61.300 0.043 0.000 1.016 58 I CB 2.571 40.602 38.000 0.052 0.000 1.227 58 I HN 0.641 nan 8.210 nan 0.000 0.456 59 T N -0.882 113.692 114.554 0.033 0.000 2.912 59 T HA 0.406 4.756 4.350 -0.001 0.000 0.280 59 T C 0.702 175.426 174.700 0.041 0.000 0.989 59 T CA -0.758 61.360 62.100 0.030 0.000 0.995 59 T CB 1.750 70.628 68.868 0.016 0.000 1.077 59 T HN 0.707 nan 8.240 nan 0.000 0.531 60 K N 0.266 120.691 120.400 0.043 0.000 2.097 60 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 60 K C 1.616 178.238 176.600 0.037 0.000 1.049 60 K CA 1.688 58.015 56.287 0.068 0.000 0.933 60 K CB -0.316 32.227 32.500 0.071 0.000 0.717 60 K HN 0.612 nan 8.250 nan 0.000 0.442 61 D N 0.918 121.318 120.400 -0.001 0.000 2.123 61 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 61 D C 1.748 178.025 176.300 -0.039 0.000 0.992 61 D CA 1.197 55.170 54.000 -0.044 0.000 0.833 61 D CB -0.091 40.688 40.800 -0.036 0.000 0.954 61 D HN 0.298 nan 8.370 nan 0.000 0.455 62 E N 0.153 120.349 120.200 -0.007 0.000 2.106 62 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 62 E C 2.052 178.665 176.600 0.022 0.000 0.984 62 E CA 0.828 57.228 56.400 -0.000 0.000 0.806 62 E CB -0.008 29.697 29.700 0.008 0.000 0.750 62 E HN 0.204 nan 8.360 nan 0.000 0.458 63 A N 1.208 124.063 122.820 0.058 0.000 1.933 63 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 63 A C 2.024 179.703 177.584 0.159 0.000 1.175 63 A CA 1.591 53.704 52.037 0.126 0.000 0.628 63 A CB -0.389 18.712 19.000 0.169 0.000 0.814 63 A HN 0.252 nan 8.150 nan 0.000 0.444 64 E N 0.022 120.233 120.200 0.017 0.000 2.106 64 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 64 E C 1.907 178.500 176.600 -0.011 0.000 0.984 64 E CA 1.384 57.670 56.400 -0.189 0.000 0.806 64 E CB -0.093 29.180 29.700 -0.711 0.000 0.750 64 E HN 0.621 nan 8.360 nan 0.000 0.458 65 K N 0.153 120.538 120.400 -0.026 0.000 2.057 65 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 65 K C 2.218 178.833 176.600 0.026 0.000 1.049 65 K CA 1.031 57.311 56.287 -0.011 0.000 0.931 65 K CB -0.181 32.302 32.500 -0.029 0.000 0.714 65 K HN 0.129 nan 8.250 nan 0.000 0.440 66 L N 0.821 122.069 121.223 0.042 0.000 2.017 66 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 66 L C 2.054 179.003 176.870 0.133 0.000 1.073 66 L CA 1.513 56.359 54.840 0.009 0.000 0.745 66 L CB -0.572 41.459 42.059 -0.047 0.000 0.894 66 L HN 0.124 nan 8.230 nan 0.000 0.432 67 F N 0.321 120.344 119.950 0.122 0.000 2.126 67 F HA -0.299 4.228 4.527 -0.001 0.000 0.299 67 F C 2.271 178.211 175.800 0.233 0.000 1.096 67 F CA 2.003 60.157 58.000 0.257 0.000 1.255 67 F CB -0.350 38.825 39.000 0.292 0.000 0.997 67 F HN 0.255 nan 8.300 nan 0.000 0.479 68 N N 0.607 119.316 118.700 0.016 0.000 2.166 68 N HA -0.209 4.531 4.740 -0.001 0.000 0.186 68 N C 1.716 177.173 175.510 -0.088 0.000 1.019 68 N CA 1.784 54.775 53.050 -0.098 0.000 0.856 68 N CB -0.588 37.895 38.487 -0.005 0.000 0.993 68 N HN 0.543 nan 8.380 nan 0.000 0.426 69 Q N 0.551 120.331 119.800 -0.032 0.000 2.084 69 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 69 Q C 1.210 177.195 176.000 -0.025 0.000 0.978 69 Q CA 1.175 56.964 55.803 -0.023 0.000 0.844 69 Q CB -0.001 28.729 28.738 -0.014 0.000 0.898 69 Q HN 0.321 nan 8.270 nan 0.000 0.426 70 D N -0.085 120.314 120.400 -0.003 0.000 2.117 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 70 D C 1.982 178.240 176.300 -0.071 0.000 0.982 70 D CA 0.880 54.856 54.000 -0.039 0.000 0.828 70 D CB -0.208 40.591 40.800 -0.002 0.000 0.967 70 D HN 0.044 nan 8.370 nan 0.000 0.464 71 V N 1.784 121.669 119.914 -0.048 0.000 2.287 71 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 71 V C 1.859 177.936 176.094 -0.029 0.000 1.053 71 V CA 1.839 64.129 62.300 -0.016 0.000 1.027 71 V CB -0.422 31.276 31.823 -0.208 0.000 0.646 71 V HN 0.089 nan 8.190 nan 0.000 0.447 72 D N 0.492 120.862 120.400 -0.050 0.000 2.123 72 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 72 D C 2.217 178.488 176.300 -0.050 0.000 0.992 72 D CA 1.723 55.701 54.000 -0.037 0.000 0.833 72 D CB -0.426 40.356 40.800 -0.029 0.000 0.954 72 D HN 0.461 nan 8.370 nan 0.000 0.455 73 A N 1.050 123.833 122.820 -0.060 0.000 1.933 73 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 73 A C 2.328 179.855 177.584 -0.094 0.000 1.175 73 A CA 2.192 54.185 52.037 -0.074 0.000 0.628 73 A CB -0.683 18.267 19.000 -0.083 0.000 0.814 73 A HN 0.241 nan 8.150 nan 0.000 0.444 74 A N -0.526 122.232 122.820 -0.103 0.000 1.902 74 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 74 A C 2.228 179.742 177.584 -0.117 0.000 1.181 74 A CA 1.804 53.782 52.037 -0.100 0.000 0.623 74 A CB -0.931 18.041 19.000 -0.045 0.000 0.818 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N -0.119 119.725 119.914 -0.116 0.000 2.295 75 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 75 V C 2.666 178.649 176.094 -0.186 0.000 1.049 75 V CA 2.391 64.567 62.300 -0.207 0.000 1.024 75 V CB -0.833 30.914 31.823 -0.127 0.000 0.648 75 V HN 0.519 nan 8.190 nan 0.000 0.447 76 R N 0.586 121.020 120.500 -0.110 0.000 2.096 76 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 76 R C 2.402 178.646 176.300 -0.092 0.000 1.127 76 R CA 1.435 57.484 56.100 -0.086 0.000 0.968 76 R CB -1.067 29.198 30.300 -0.058 0.000 0.861 76 R HN 0.573 nan 8.270 nan 0.000 0.440 77 G N 0.689 109.430 108.800 -0.099 0.000 2.433 77 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 77 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 77 G C 1.450 176.292 174.900 -0.098 0.000 1.186 77 G CA 0.738 45.786 45.100 -0.087 0.000 0.779 77 G HN 0.190 nan 8.290 nan 0.000 0.543 78 I N 0.729 121.210 120.570 -0.148 0.000 2.151 78 I HA -0.214 3.956 4.170 -0.001 0.000 0.243 78 I C 2.578 178.614 176.117 -0.134 0.000 1.080 78 I CA 0.940 62.136 61.300 -0.173 0.000 1.339 78 I CB -0.192 37.590 38.000 -0.362 0.000 1.039 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N -0.125 121.008 121.223 -0.150 0.000 2.353 79 L HA -0.144 4.195 4.340 -0.001 0.000 0.220 79 L C 1.874 178.718 176.870 -0.044 0.000 1.133 79 L CA 1.039 55.829 54.840 -0.083 0.000 0.798 79 L CB -0.484 41.532 42.059 -0.071 0.000 0.922 79 L HN 0.198 nan 8.230 nan 0.000 0.445 80 R N -0.578 119.893 120.500 -0.047 0.000 2.546 80 R HA 0.146 4.485 4.340 -0.001 0.000 0.320 80 R C 0.201 176.486 176.300 -0.025 0.000 1.021 80 R CA -0.158 55.923 56.100 -0.031 0.000 1.088 80 R CB 0.188 30.468 30.300 -0.032 0.000 1.278 80 R HN 0.124 nan 8.270 nan 0.000 0.557 81 N N 0.456 119.140 118.700 -0.027 0.000 2.446 81 N HA 0.162 4.901 4.740 -0.001 0.000 0.265 81 N C 0.316 175.824 175.510 -0.003 0.000 0.975 81 N CA 0.007 53.047 53.050 -0.016 0.000 0.928 81 N CB 1.834 40.308 38.487 -0.021 0.000 1.160 81 N HN 0.063 nan 8.380 nan 0.000 0.495 82 A N 4.191 127.012 122.820 0.001 0.000 2.070 82 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 82 A C 1.838 179.430 177.584 0.013 0.000 1.159 82 A CA 1.230 53.271 52.037 0.007 0.000 0.656 82 A CB -0.019 18.984 19.000 0.005 0.000 0.800 82 A HN 0.740 nan 8.150 nan 0.000 0.453 83 K N -0.852 119.557 120.400 0.014 0.000 2.243 83 K HA 0.196 4.516 4.320 -0.001 0.000 0.201 83 K C 1.496 178.115 176.600 0.031 0.000 1.051 83 K CA 0.706 57.005 56.287 0.021 0.000 0.970 83 K CB -0.062 32.452 32.500 0.023 0.000 0.755 83 K HN 0.463 nan 8.250 nan 0.000 0.465 84 L N 0.388 121.628 121.223 0.030 0.000 2.316 84 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 84 L C 2.412 179.326 176.870 0.073 0.000 1.070 84 L CA 0.387 55.254 54.840 0.045 0.000 0.820 84 L CB -0.233 41.839 42.059 0.022 0.000 0.992 84 L HN 0.036 nan 8.230 nan 0.000 0.466 85 K N 1.024 121.453 120.400 0.048 0.000 2.059 85 K HA -0.199 4.121 4.320 -0.001 0.000 0.212 85 K C -0.613 176.061 176.600 0.123 0.000 1.050 85 K CA 1.980 58.315 56.287 0.080 0.000 0.927 85 K CB -0.811 31.716 32.500 0.045 0.000 0.714 85 K HN 0.152 nan 8.250 nan 0.000 0.447 86 P HA -0.124 nan 4.420 nan 0.000 0.217 86 P C 1.468 178.817 177.300 0.081 0.000 1.150 86 P CA 1.008 64.149 63.100 0.069 0.000 0.832 86 P CB 0.009 31.732 31.700 0.039 0.000 0.787 87 V N -1.034 118.934 119.914 0.091 0.000 2.283 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.243 87 V C 2.473 178.651 176.094 0.141 0.000 1.039 87 V CA 1.689 64.043 62.300 0.091 0.000 1.016 87 V CB -1.561 30.305 31.823 0.072 0.000 0.650 87 V HN -0.011 nan 8.190 nan 0.000 0.449 88 Y N 1.513 121.844 120.300 0.051 0.000 2.114 88 Y HA -0.322 4.228 4.550 -0.001 0.000 0.282 88 Y C 2.390 178.325 175.900 0.058 0.000 1.165 88 Y CA 2.234 60.372 58.100 0.063 0.000 1.148 88 Y CB -0.339 38.153 38.460 0.053 0.000 0.972 88 Y HN 0.299 nan 8.280 nan 0.000 0.504 89 D N -0.660 119.851 120.400 0.186 0.000 2.221 89 D HA -0.174 4.466 4.640 -0.001 0.000 0.204 89 D C 2.326 178.625 176.300 -0.001 0.000 0.982 89 D CA 1.660 55.709 54.000 0.082 0.000 0.857 89 D CB -0.356 40.509 40.800 0.109 0.000 0.934 89 D HN 0.515 nan 8.370 nan 0.000 0.475 90 S N -0.922 114.790 115.700 0.020 0.000 2.528 90 S HA 0.076 4.546 4.470 -0.001 0.000 0.219 90 S C 0.951 175.573 174.600 0.036 0.000 0.985 90 S CA -0.288 57.928 58.200 0.027 0.000 0.914 90 S CB -0.006 63.219 63.200 0.042 0.000 0.776 90 S HN 0.070 nan 8.310 nan 0.000 0.526 91 L N 3.400 124.617 121.223 -0.010 0.000 2.395 91 L HA 0.342 4.681 4.340 -0.001 0.000 0.269 91 L C 0.448 177.274 176.870 -0.075 0.000 1.133 91 L CA -0.856 53.989 54.840 0.008 0.000 0.812 91 L CB 0.491 42.556 42.059 0.010 0.000 1.125 91 L HN 0.381 nan 8.230 nan 0.000 0.452 92 D N 1.671 122.040 120.400 -0.052 0.000 2.371 92 D HA 0.077 4.717 4.640 -0.001 0.000 0.242 92 D C 0.845 177.060 176.300 -0.142 0.000 1.218 92 D CA -0.091 53.853 54.000 -0.094 0.000 0.945 92 D CB 1.152 41.886 40.800 -0.109 0.000 1.137 92 D HN 0.569 nan 8.370 nan 0.000 0.464 93 A N 0.788 123.532 122.820 -0.126 0.000 1.873 93 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 93 A C 2.390 179.875 177.584 -0.165 0.000 1.193 93 A CA 2.078 54.050 52.037 -0.108 0.000 0.629 93 A CB -1.062 17.914 19.000 -0.041 0.000 0.826 93 A HN 0.445 nan 8.150 nan 0.000 0.447 94 V N -0.036 119.701 119.914 -0.294 0.000 2.358 94 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 94 V C 2.619 178.428 176.094 -0.475 0.000 1.047 94 V CA 2.172 64.121 62.300 -0.585 0.000 1.035 94 V CB -0.844 30.459 31.823 -0.867 0.000 0.658 94 V HN 0.522 nan 8.190 nan 0.000 0.452 95 R N -0.243 120.062 120.500 -0.325 0.000 2.120 95 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 95 R C 2.511 178.794 176.300 -0.028 0.000 1.123 95 R CA 1.214 57.209 56.100 -0.176 0.000 0.975 95 R CB -0.348 29.920 30.300 -0.053 0.000 0.866 95 R HN 0.484 nan 8.270 nan 0.000 0.446 96 R N 0.479 120.946 120.500 -0.055 0.000 2.091 96 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 96 R C 2.372 178.734 176.300 0.104 0.000 1.136 96 R CA 1.506 57.626 56.100 0.034 0.000 0.959 96 R CB -0.403 29.835 30.300 -0.103 0.000 0.856 96 R HN 0.205 nan 8.270 nan 0.000 0.437 97 A N 1.130 123.959 122.820 0.014 0.000 1.940 97 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 97 A C 2.355 179.933 177.584 -0.008 0.000 1.176 97 A CA 1.758 53.830 52.037 0.059 0.000 0.631 97 A CB -0.652 18.417 19.000 0.115 0.000 0.814 97 A HN 0.423 nan 8.150 nan 0.000 0.446 98 A N -0.631 122.074 122.820 -0.192 0.000 1.902 98 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 98 A C 2.139 179.645 177.584 -0.129 0.000 1.181 98 A CA 1.691 53.499 52.037 -0.382 0.000 0.623 98 A CB -0.578 17.736 19.000 -1.143 0.000 0.818 98 A HN 0.656 nan 8.150 nan 0.000 0.443 99 L N -0.155 121.150 121.223 0.136 0.000 2.056 99 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 99 L C 2.199 179.184 176.870 0.193 0.000 1.078 99 L CA 1.697 56.724 54.840 0.310 0.000 0.749 99 L CB -0.362 41.917 42.059 0.367 0.000 0.901 99 L HN 0.418 nan 8.230 nan 0.000 0.433 100 I N -0.171 120.522 120.570 0.204 0.000 2.361 100 I HA -0.283 3.887 4.170 -0.001 0.000 0.251 100 I C 2.345 178.633 176.117 0.286 0.000 1.133 100 I CA 1.174 62.620 61.300 0.244 0.000 1.413 100 I CB -0.618 37.535 38.000 0.255 0.000 1.073 100 I HN 0.447 nan 8.210 nan 0.000 0.424 101 N N 1.474 120.276 118.700 0.169 0.000 2.069 101 N HA -0.208 4.531 4.740 -0.001 0.000 0.191 101 N C 1.930 177.561 175.510 0.201 0.000 1.031 101 N CA 1.821 54.965 53.050 0.156 0.000 0.852 101 N CB -0.109 38.436 38.487 0.097 0.000 1.018 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 M N 0.072 119.735 119.600 0.104 0.000 2.117 102 M HA -0.120 4.360 4.480 -0.001 0.000 0.262 102 M C 2.205 178.516 176.300 0.018 0.000 1.065 102 M CA 1.253 56.524 55.300 -0.048 0.000 1.114 102 M CB -0.219 32.210 32.600 -0.284 0.000 1.361 102 M HN 0.116 nan 8.290 nan 0.000 0.408 103 I N -0.727 119.902 120.570 0.099 0.000 2.226 103 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 103 I C 2.111 178.299 176.117 0.119 0.000 1.100 103 I CA 1.452 62.803 61.300 0.085 0.000 1.374 103 I CB -0.348 37.695 38.000 0.073 0.000 1.057 103 I HN 0.126 nan 8.210 nan 0.000 0.413 104 F N 0.699 120.689 119.950 0.067 0.000 2.126 104 F HA -0.318 4.208 4.527 -0.001 0.000 0.299 104 F C 2.786 178.649 175.800 0.105 0.000 1.096 104 F CA 1.884 59.946 58.000 0.103 0.000 1.255 104 F CB -0.270 38.829 39.000 0.166 0.000 0.997 104 F HN 0.116 nan 8.300 nan 0.000 0.479 105 Q N -0.211 119.763 119.800 0.291 0.000 2.020 105 Q HA -0.155 4.185 4.340 -0.001 0.000 0.198 105 Q C 1.897 177.987 176.000 0.152 0.000 0.974 105 Q CA 1.457 57.395 55.803 0.226 0.000 0.829 105 Q CB 0.010 28.895 28.738 0.244 0.000 0.894 105 Q HN 0.388 nan 8.270 nan 0.000 0.433 106 M N -0.872 118.784 119.600 0.092 0.000 2.367 106 M HA 0.259 4.739 4.480 -0.001 0.000 0.256 106 M C 0.246 176.577 176.300 0.052 0.000 1.091 106 M CA 0.440 55.786 55.300 0.077 0.000 1.049 106 M CB 1.733 34.370 32.600 0.061 0.000 1.406 106 M HN 0.299 nan 8.290 nan 0.000 0.498 107 G N 1.234 110.050 108.800 0.027 0.000 2.692 107 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 107 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 107 G C 0.028 174.928 174.900 0.001 0.000 1.243 107 G CA -0.122 44.975 45.100 -0.005 0.000 0.782 107 G HN 0.427 nan 8.290 nan 0.000 0.625 108 E N -0.305 119.884 120.200 -0.019 0.000 2.049 108 E HA -0.187 4.163 4.350 -0.001 0.000 0.198 108 E C 2.489 179.095 176.600 0.011 0.000 1.007 108 E CA 2.289 58.683 56.400 -0.011 0.000 0.809 108 E CB -0.226 29.455 29.700 -0.033 0.000 0.749 108 E HN 0.634 nan 8.360 nan 0.000 0.450 109 T N -0.149 114.409 114.554 0.007 0.000 2.720 109 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 109 T C 1.691 176.413 174.700 0.036 0.000 1.037 109 T CA 1.231 63.340 62.100 0.015 0.000 1.144 109 T CB -0.647 68.224 68.868 0.005 0.000 0.864 109 T HN 0.434 nan 8.240 nan 0.000 0.444 110 G N 1.063 109.891 108.800 0.047 0.000 2.421 110 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 110 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 110 G C 1.705 176.714 174.900 0.182 0.000 1.171 110 G CA 0.947 46.094 45.100 0.079 0.000 0.775 110 G HN 0.445 nan 8.290 nan 0.000 0.543 111 V N 1.679 121.687 119.914 0.157 0.000 2.343 111 V HA -0.122 3.998 4.120 -0.001 0.000 0.247 111 V C 3.314 179.549 176.094 0.235 0.000 1.051 111 V CA 1.872 64.286 62.300 0.190 0.000 1.036 111 V CB -0.955 30.871 31.823 0.006 0.000 0.654 111 V HN 0.461 nan 8.190 nan 0.000 0.451 112 A N 0.616 123.507 122.820 0.118 0.000 2.131 112 A HA -0.097 4.223 4.320 -0.001 0.000 0.220 112 A C 2.242 179.883 177.584 0.096 0.000 1.158 112 A CA 1.683 53.773 52.037 0.088 0.000 0.665 112 A CB -0.917 18.109 19.000 0.043 0.000 0.795 112 A HN 0.576 nan 8.150 nan 0.000 0.460 113 G N -1.957 106.901 108.800 0.096 0.000 2.650 113 G HA2 0.110 4.070 3.960 -0.001 0.000 0.214 113 G HA3 0.110 4.070 3.960 -0.001 0.000 0.214 113 G C 0.440 175.326 174.900 -0.023 0.000 1.136 113 G CA -0.110 44.992 45.100 0.002 0.000 0.789 113 G HN 0.425 nan 8.290 nan 0.000 0.536 114 F N 2.363 122.300 119.950 -0.022 0.000 2.705 114 F HA 0.174 4.701 4.527 -0.001 0.000 0.355 114 F C 2.015 177.802 175.800 -0.022 0.000 1.172 114 F CA -0.174 57.816 58.000 -0.017 0.000 1.332 114 F CB -0.248 38.729 39.000 -0.038 0.000 1.621 114 F HN -0.060 nan 8.300 nan 0.000 0.605 115 T N -0.570 114.039 114.554 0.091 0.000 2.624 115 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 115 T C 1.999 176.726 174.700 0.045 0.000 1.041 115 T CA 1.768 63.901 62.100 0.054 0.000 1.159 115 T CB -0.091 68.788 68.868 0.019 0.000 0.863 115 T HN 0.370 nan 8.240 nan 0.000 0.434 116 N N 0.797 119.524 118.700 0.044 0.000 2.171 116 N HA 0.015 4.754 4.740 -0.001 0.000 0.184 116 N C 2.224 177.750 175.510 0.026 0.000 1.021 116 N CA 0.917 53.983 53.050 0.027 0.000 0.854 116 N CB -0.523 37.977 38.487 0.021 0.000 0.994 116 N HN 0.265 nan 8.380 nan 0.000 0.426 117 S N 1.211 116.953 115.700 0.070 0.000 2.382 117 S HA 0.050 4.519 4.470 -0.001 0.000 0.228 117 S C 2.115 176.690 174.600 -0.042 0.000 1.027 117 S CA 0.520 58.742 58.200 0.037 0.000 0.991 117 S CB -0.173 63.098 63.200 0.118 0.000 0.823 117 S HN 0.235 nan 8.310 nan 0.000 0.469 118 L N 1.113 122.328 121.223 -0.013 0.000 2.046 118 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 118 L C 2.708 179.548 176.870 -0.050 0.000 1.077 118 L CA 1.436 56.247 54.840 -0.048 0.000 0.747 118 L CB -0.457 41.605 42.059 0.004 0.000 0.896 118 L HN 0.286 nan 8.230 nan 0.000 0.432 119 R N 0.449 120.930 120.500 -0.032 0.000 2.081 119 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 119 R C 2.289 178.540 176.300 -0.081 0.000 1.131 119 R CA 1.633 57.706 56.100 -0.044 0.000 0.960 119 R CB -0.234 30.048 30.300 -0.030 0.000 0.856 119 R HN 0.239 nan 8.270 nan 0.000 0.436 120 M N 0.544 120.093 119.600 -0.085 0.000 2.108 120 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 120 M C 2.239 178.417 176.300 -0.203 0.000 1.066 120 M CA 1.639 56.862 55.300 -0.128 0.000 1.107 120 M CB -0.218 32.328 32.600 -0.090 0.000 1.356 120 M HN 0.215 nan 8.290 nan 0.000 0.406 121 L N -0.480 120.651 121.223 -0.154 0.000 2.046 121 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 121 L C 2.646 179.431 176.870 -0.142 0.000 1.077 121 L CA 1.424 56.199 54.840 -0.109 0.000 0.747 121 L CB -0.713 41.282 42.059 -0.106 0.000 0.896 121 L HN 0.398 nan 8.230 nan 0.000 0.432 122 Q N 0.051 119.791 119.800 -0.099 0.000 2.181 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.205 122 Q C 1.995 177.909 176.000 -0.144 0.000 0.980 122 Q CA 1.502 57.262 55.803 -0.071 0.000 0.862 122 Q CB 0.086 28.798 28.738 -0.044 0.000 0.905 122 Q HN 0.551 nan 8.270 nan 0.000 0.429 123 Q N -0.270 119.402 119.800 -0.213 0.000 2.444 123 Q HA 0.004 4.344 4.340 -0.001 0.000 0.206 123 Q C -0.314 175.432 176.000 -0.423 0.000 0.948 123 Q CA 0.333 55.989 55.803 -0.245 0.000 0.946 123 Q CB 0.422 29.045 28.738 -0.191 0.000 1.027 123 Q HN 0.233 nan 8.270 nan 0.000 0.513 124 K N 0.075 120.033 120.400 -0.736 0.000 3.230 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.285 124 K C -0.584 175.160 176.600 -1.427 0.000 1.196 124 K CA 0.503 55.899 56.287 -1.485 0.000 0.838 124 K CB -1.301 30.725 32.500 -0.789 0.000 1.262 124 K HN 0.235 nan 8.250 nan 0.000 0.492 125 R N 0.469 120.454 120.500 -0.858 0.000 3.657 125 R HA 0.091 4.431 4.340 -0.001 0.000 0.220 125 R C 0.721 176.849 176.300 -0.286 0.000 1.548 125 R CA -0.309 55.514 56.100 -0.461 0.000 1.465 125 R CB -0.253 29.894 30.300 -0.255 0.000 1.330 125 R HN 0.271 nan 8.270 nan 0.000 0.707 126 W N 0.602 121.902 121.300 -0.001 0.000 2.317 126 W HA -0.207 4.452 4.660 -0.001 0.000 0.318 126 W C 1.364 177.897 176.519 0.022 0.000 1.227 126 W CA 0.513 57.868 57.345 0.018 0.000 1.269 126 W CB -0.165 29.316 29.460 0.036 0.000 1.155 126 W HN 0.327 nan 8.180 nan 0.000 0.484 127 D N 0.173 120.701 120.400 0.212 0.000 2.117 127 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 127 D C 1.846 178.190 176.300 0.074 0.000 0.987 127 D CA 1.473 55.549 54.000 0.128 0.000 0.829 127 D CB -0.503 40.352 40.800 0.091 0.000 0.961 127 D HN 0.279 nan 8.370 nan 0.000 0.460 128 E N 0.250 120.470 120.200 0.034 0.000 2.077 128 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 128 E C 2.060 178.673 176.600 0.021 0.000 0.989 128 E CA 1.016 57.421 56.400 0.008 0.000 0.800 128 E CB -0.049 29.634 29.700 -0.028 0.000 0.746 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.353 124.193 122.820 0.034 0.000 1.902 129 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 129 A C 2.374 180.007 177.584 0.082 0.000 1.181 129 A CA 1.676 53.736 52.037 0.039 0.000 0.623 129 A CB -0.644 18.372 19.000 0.026 0.000 0.818 129 A HN 0.306 nan 8.150 nan 0.000 0.443 130 A N -0.551 122.340 122.820 0.117 0.000 1.877 130 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 130 A C 2.240 179.845 177.584 0.035 0.000 1.186 130 A CA 1.880 53.985 52.037 0.114 0.000 0.620 130 A CB -1.002 18.071 19.000 0.123 0.000 0.822 130 A HN 0.404 nan 8.150 nan 0.000 0.443 131 V N 0.603 120.529 119.914 0.019 0.000 2.343 131 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 131 V C 2.421 178.500 176.094 -0.025 0.000 1.051 131 V CA 2.333 64.620 62.300 -0.022 0.000 1.036 131 V CB -1.055 30.763 31.823 -0.008 0.000 0.654 131 V HN 0.672 nan 8.190 nan 0.000 0.451 132 N N 0.067 118.777 118.700 0.017 0.000 2.120 132 N HA -0.101 4.639 4.740 -0.001 0.000 0.188 132 N C 1.633 177.195 175.510 0.086 0.000 1.024 132 N CA 1.374 54.449 53.050 0.043 0.000 0.852 132 N CB -0.284 38.237 38.487 0.056 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N -0.335 120.962 121.223 0.123 0.000 2.201 133 L HA -0.022 4.317 4.340 -0.001 0.000 0.212 133 L C 2.038 178.953 176.870 0.076 0.000 1.105 133 L CA 0.946 55.937 54.840 0.251 0.000 0.775 133 L CB -0.406 41.871 42.059 0.362 0.000 0.913 133 L HN 0.165 nan 8.230 nan 0.000 0.440 134 A N -0.299 122.392 122.820 -0.214 0.000 2.216 134 A HA -0.125 4.195 4.320 -0.001 0.000 0.214 134 A C 2.094 179.406 177.584 -0.454 0.000 1.160 134 A CA 1.055 52.598 52.037 -0.823 0.000 0.725 134 A CB -0.264 18.252 19.000 -0.808 0.000 0.784 134 A HN 0.350 nan 8.150 nan 0.000 0.472 135 K N 0.578 120.914 120.400 -0.106 0.000 2.367 135 K HA 0.060 4.379 4.320 -0.001 0.000 0.194 135 K C 0.768 177.435 176.600 0.112 0.000 1.027 135 K CA 0.461 56.751 56.287 0.005 0.000 1.075 135 K CB 0.259 32.770 32.500 0.019 0.000 0.845 135 K HN 0.553 nan 8.250 nan 0.000 0.529 136 S N 0.614 116.438 115.700 0.207 0.000 2.593 136 S HA 0.085 4.555 4.470 -0.001 0.000 0.269 136 S C 1.118 175.896 174.600 0.297 0.000 1.334 136 S CA -0.651 57.722 58.200 0.289 0.000 1.015 136 S CB 1.769 65.296 63.200 0.544 0.000 0.912 136 S HN 0.264 nan 8.310 nan 0.000 0.541 137 R N 0.331 120.972 120.500 0.235 0.000 2.083 137 R HA -0.162 4.178 4.340 -0.001 0.000 0.237 137 R C 2.099 178.580 176.300 0.301 0.000 1.137 137 R CA 1.892 58.118 56.100 0.209 0.000 0.951 137 R CB -0.702 29.683 30.300 0.141 0.000 0.851 137 R HN 0.868 nan 8.270 nan 0.000 0.434 138 W N 0.821 122.254 121.300 0.221 0.000 2.304 138 W HA -0.325 4.334 4.660 -0.001 0.000 0.315 138 W C 1.911 178.568 176.519 0.231 0.000 1.233 138 W CA 1.985 59.487 57.345 0.261 0.000 1.261 138 W CB -1.010 28.715 29.460 0.441 0.000 1.150 138 W HN 0.260 nan 8.180 nan 0.000 0.494 139 Y N 1.849 122.121 120.300 -0.047 0.000 2.145 139 Y HA -0.269 4.280 4.550 -0.001 0.000 0.286 139 Y C 2.346 178.147 175.900 -0.164 0.000 1.145 139 Y CA 2.677 60.590 58.100 -0.313 0.000 1.148 139 Y CB -0.961 37.421 38.460 -0.129 0.000 0.981 139 Y HN -0.038 nan 8.280 nan 0.000 0.507 140 N N 0.065 118.787 118.700 0.036 0.000 2.331 140 N HA -0.165 4.575 4.740 -0.001 0.000 0.180 140 N C 1.733 177.199 175.510 -0.073 0.000 1.019 140 N CA 1.181 54.210 53.050 -0.034 0.000 0.881 140 N CB -0.207 38.338 38.487 0.097 0.000 0.972 140 N HN 0.599 nan 8.380 nan 0.000 0.435 141 Q N 0.224 120.009 119.800 -0.024 0.000 2.089 141 Q HA -0.015 4.324 4.340 -0.001 0.000 0.195 141 Q C 0.057 176.027 176.000 -0.050 0.000 0.963 141 Q CA 0.983 56.786 55.803 0.000 0.000 0.834 141 Q CB 0.407 29.199 28.738 0.091 0.000 0.906 141 Q HN 0.291 nan 8.270 nan 0.000 0.452 142 T N -2.170 112.315 114.554 -0.115 0.000 3.504 142 T HA 0.317 4.666 4.350 -0.001 0.000 0.286 142 T C -2.434 172.074 174.700 -0.320 0.000 1.530 142 T CA -1.623 60.393 62.100 -0.139 0.000 1.652 142 T CB 1.094 69.954 68.868 -0.013 0.000 0.895 142 T HN 0.022 nan 8.240 nan 0.000 0.674 143 P HA -0.123 nan 4.420 nan 0.000 0.215 143 P C 1.333 178.386 177.300 -0.413 0.000 1.153 143 P CA 1.183 63.931 63.100 -0.585 0.000 0.853 143 P CB 0.185 31.562 31.700 -0.537 0.000 0.788 144 N N -0.269 118.278 118.700 -0.255 0.000 2.080 144 N HA -0.147 4.592 4.740 -0.001 0.000 0.189 144 N C 1.992 177.406 175.510 -0.159 0.000 1.036 144 N CA 1.049 53.991 53.050 -0.181 0.000 0.846 144 N CB -0.800 37.609 38.487 -0.130 0.000 1.015 144 N HN 0.183 nan 8.380 nan 0.000 0.423 145 R N 0.955 121.380 120.500 -0.125 0.000 2.073 145 R HA -0.013 4.327 4.340 -0.001 0.000 0.234 145 R C 2.074 178.334 176.300 -0.066 0.000 1.134 145 R CA 1.458 57.534 56.100 -0.039 0.000 0.952 145 R CB -0.272 30.063 30.300 0.059 0.000 0.850 145 R HN 0.168 nan 8.270 nan 0.000 0.433 146 A N 1.305 123.941 122.820 -0.307 0.000 1.908 146 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 146 A C 2.021 179.455 177.584 -0.250 0.000 1.181 146 A CA 1.815 53.453 52.037 -0.665 0.000 0.627 146 A CB -0.390 17.712 19.000 -1.496 0.000 0.818 146 A HN 0.395 nan 8.150 nan 0.000 0.445 147 K N -0.695 119.607 120.400 -0.163 0.000 2.097 147 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 147 K C 2.316 178.902 176.600 -0.023 0.000 1.049 147 K CA 1.423 57.704 56.287 -0.010 0.000 0.933 147 K CB -0.172 32.319 32.500 -0.015 0.000 0.717 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 R N 0.360 120.812 120.500 -0.080 0.000 2.066 148 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 148 R C 2.320 178.640 176.300 0.034 0.000 1.131 148 R CA 1.226 57.243 56.100 -0.138 0.000 0.955 148 R CB -0.487 29.590 30.300 -0.371 0.000 0.851 148 R HN 0.002 nan 8.270 nan 0.000 0.432 149 V N 1.540 121.531 119.914 0.129 0.000 2.343 149 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 149 V C 2.278 178.409 176.094 0.060 0.000 1.051 149 V CA 1.728 64.106 62.300 0.130 0.000 1.036 149 V CB -0.379 31.654 31.823 0.350 0.000 0.654 149 V HN 0.275 nan 8.190 nan 0.000 0.451 150 I N -0.193 120.508 120.570 0.218 0.000 2.179 150 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 150 I C 2.534 178.760 176.117 0.181 0.000 1.088 150 I CA 1.920 63.401 61.300 0.301 0.000 1.357 150 I CB -0.579 37.562 38.000 0.236 0.000 1.051 150 I HN 0.298 nan 8.210 nan 0.000 0.409 151 T N -0.052 114.553 114.554 0.085 0.000 2.788 151 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 151 T C 1.859 176.558 174.700 -0.001 0.000 1.044 151 T CA 1.925 64.050 62.100 0.041 0.000 1.139 151 T CB -0.307 68.564 68.868 0.004 0.000 0.867 151 T HN 0.399 nan 8.240 nan 0.000 0.454 152 T N 1.503 116.037 114.554 -0.034 0.000 2.746 152 T HA -0.014 4.336 4.350 -0.001 0.000 0.267 152 T C 1.600 176.165 174.700 -0.225 0.000 1.039 152 T CA 1.073 63.079 62.100 -0.156 0.000 1.142 152 T CB -0.557 68.199 68.868 -0.186 0.000 0.866 152 T HN 0.409 nan 8.240 nan 0.000 0.444 153 F N 0.986 120.897 119.950 -0.065 0.000 2.171 153 F HA -0.015 4.511 4.527 -0.001 0.000 0.300 153 F C 2.810 178.515 175.800 -0.158 0.000 1.090 153 F CA 0.810 58.751 58.000 -0.099 0.000 1.293 153 F CB -0.131 38.914 39.000 0.076 0.000 1.013 153 F HN -0.035 nan 8.300 nan 0.000 0.486 154 R N 0.288 120.875 120.500 0.144 0.000 2.075 154 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 154 R C 2.153 178.400 176.300 -0.090 0.000 1.126 154 R CA 2.016 58.180 56.100 0.107 0.000 0.963 154 R CB -0.393 29.976 30.300 0.114 0.000 0.858 154 R HN 0.346 nan 8.270 nan 0.000 0.435 155 T N -4.396 110.070 114.554 -0.147 0.000 3.014 155 T HA 0.197 4.547 4.350 -0.001 0.000 0.250 155 T C 1.263 175.779 174.700 -0.306 0.000 1.060 155 T CA 0.506 62.495 62.100 -0.186 0.000 1.040 155 T CB 0.689 69.496 68.868 -0.102 0.000 0.971 155 T HN 0.400 nan 8.240 nan 0.000 0.497 156 G N 1.727 110.283 108.800 -0.407 0.000 2.168 156 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 156 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 156 G C 0.256 174.923 174.900 -0.389 0.000 0.997 156 G CA 0.911 45.739 45.100 -0.454 0.000 0.708 156 G HN 1.285 nan 8.290 nan 0.000 0.520 157 T N -4.845 109.512 114.554 -0.329 0.000 2.864 157 T HA 0.579 4.929 4.350 -0.001 0.000 0.289 157 T C 0.368 174.914 174.700 -0.256 0.000 1.082 157 T CA -0.456 61.473 62.100 -0.285 0.000 1.009 157 T CB 1.232 70.043 68.868 -0.096 0.000 1.234 157 T HN 0.289 nan 8.240 nan 0.000 0.526 158 W N 0.172 121.471 121.300 -0.002 0.000 3.400 158 W HA 0.262 4.921 4.660 -0.001 0.000 0.347 158 W C 0.944 177.535 176.519 0.121 0.000 1.218 158 W CA -0.520 56.863 57.345 0.063 0.000 1.837 158 W CB -0.211 29.258 29.460 0.014 0.000 1.067 158 W HN 0.780 nan 8.180 nan 0.000 0.701 159 D N 1.162 121.697 120.400 0.224 0.000 2.191 159 D HA -0.268 4.371 4.640 -0.001 0.000 0.195 159 D C 2.267 178.624 176.300 0.094 0.000 1.003 159 D CA 2.067 56.146 54.000 0.131 0.000 0.867 159 D CB -0.333 40.501 40.800 0.055 0.000 0.926 159 D HN 0.156 nan 8.370 nan 0.000 0.450 160 A N -0.970 121.897 122.820 0.078 0.000 2.121 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 160 A C 1.211 178.605 177.584 -0.317 0.000 1.154 160 A CA 0.817 52.774 52.037 -0.133 0.000 0.679 160 A CB -0.543 18.311 19.000 -0.243 0.000 0.795 160 A HN 0.351 nan 8.150 nan 0.000 0.458 161 Y N -0.116 120.223 120.300 0.065 0.000 2.458 161 Y HA 0.074 4.624 4.550 -0.001 0.000 0.256 161 Y C 2.113 178.010 175.900 -0.006 0.000 1.159 161 Y CA 0.514 58.629 58.100 0.024 0.000 1.261 161 Y CB 0.242 38.722 38.460 0.034 0.000 1.119 161 Y HN 0.469 nan 8.280 nan 0.000 0.524 162 K N -0.080 120.381 120.400 0.102 0.000 2.097 162 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 162 K C -0.306 176.302 176.600 0.014 0.000 1.050 162 K CA 1.379 57.701 56.287 0.057 0.000 0.938 162 K CB 0.026 32.561 32.500 0.059 0.000 0.718 162 K HN 0.032 nan 8.250 nan 0.000 0.442 163 N N 1.104 119.799 118.700 -0.008 0.000 2.609 163 N HA 0.255 4.995 4.740 -0.001 0.000 0.268 163 N C -1.445 174.040 175.510 -0.042 0.000 1.106 163 N CA -0.387 52.650 53.050 -0.022 0.000 0.823 163 N CB 1.374 39.848 38.487 -0.021 0.000 1.263 163 N HN 0.030 nan 8.380 nan 0.000 0.533 164 L N 0.000 121.198 121.223 -0.041 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 164 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502