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 1ssy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIAAA HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG 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 0.000 175.775 176.300 -0.875 0.000 1.140 1 M CA 0.000 54.846 55.300 -0.756 0.000 0.988 1 M CB 0.000 31.886 32.600 -1.189 0.000 1.302 2 N N 1.316 119.519 118.700 -0.828 0.000 3.179 2 N HA 0.427 5.167 4.740 -0.000 0.000 0.250 2 N C -0.190 175.082 175.510 -0.395 0.000 1.507 2 N CA -0.557 52.204 53.050 -0.481 0.000 0.883 2 N CB 0.213 38.636 38.487 -0.106 0.000 1.435 2 N HN 0.630 nan 8.380 nan 0.000 0.532 3 I N -0.377 120.095 120.570 -0.163 0.000 2.264 3 I HA 0.004 4.174 4.170 -0.000 0.000 0.248 3 I C 0.984 176.898 176.117 -0.339 0.000 1.111 3 I CA 1.449 62.607 61.300 -0.237 0.000 1.382 3 I CB -0.451 37.370 38.000 -0.299 0.000 1.060 3 I HN 0.584 nan 8.210 nan 0.000 0.418 4 F N 0.980 120.861 119.950 -0.115 0.000 2.146 4 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 4 F C 2.515 178.346 175.800 0.051 0.000 1.096 4 F CA 1.775 59.764 58.000 -0.018 0.000 1.275 4 F CB -0.799 38.179 39.000 -0.037 0.000 1.008 4 F HN 0.106 nan 8.300 nan 0.000 0.480 5 E N -0.170 120.069 120.200 0.065 0.000 2.150 5 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 5 E C 2.184 178.699 176.600 -0.142 0.000 0.985 5 E CA 1.050 57.419 56.400 -0.050 0.000 0.814 5 E CB -0.232 29.376 29.700 -0.154 0.000 0.752 5 E HN 0.421 nan 8.360 nan 0.000 0.466 6 M N 0.747 120.176 119.600 -0.284 0.000 2.059 6 M HA -0.203 4.276 4.480 -0.000 0.000 0.259 6 M C 2.084 178.271 176.300 -0.189 0.000 1.072 6 M CA 1.638 56.686 55.300 -0.420 0.000 1.117 6 M CB -0.061 32.257 32.600 -0.469 0.000 1.320 6 M HN 0.117 nan 8.290 nan 0.000 0.408 7 L N -0.119 121.020 121.223 -0.141 0.000 2.265 7 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 7 L C 2.624 179.428 176.870 -0.110 0.000 1.117 7 L CA 0.802 55.560 54.840 -0.137 0.000 0.782 7 L CB -0.627 41.256 42.059 -0.293 0.000 0.914 7 L HN 0.375 nan 8.230 nan 0.000 0.441 8 R N 1.068 121.521 120.500 -0.078 0.000 2.066 8 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 8 R C 2.009 178.258 176.300 -0.086 0.000 1.131 8 R CA 1.717 57.713 56.100 -0.174 0.000 0.955 8 R CB -0.609 29.635 30.300 -0.093 0.000 0.851 8 R HN 0.250 nan 8.270 nan 0.000 0.432 9 I N 0.598 121.161 120.570 -0.011 0.000 2.286 9 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 9 I C 1.215 177.378 176.117 0.076 0.000 1.115 9 I CA 1.542 62.877 61.300 0.058 0.000 1.392 9 I CB -0.261 37.846 38.000 0.178 0.000 1.065 9 I HN 0.201 nan 8.210 nan 0.000 0.418 10 D N 0.097 120.559 120.400 0.103 0.000 2.249 10 D HA -0.078 4.561 4.640 -0.000 0.000 0.205 10 D C 1.972 178.315 176.300 0.071 0.000 0.962 10 D CA 0.916 54.983 54.000 0.111 0.000 0.860 10 D CB 0.107 41.009 40.800 0.171 0.000 0.955 10 D HN 0.365 nan 8.370 nan 0.000 0.505 11 E N -0.113 120.106 120.200 0.031 0.000 2.399 11 E HA 0.264 4.614 4.350 -0.000 0.000 0.205 11 E C 1.246 177.845 176.600 -0.002 0.000 0.906 11 E CA 0.407 56.843 56.400 0.060 0.000 0.998 11 E CB 1.340 31.117 29.700 0.129 0.000 1.002 11 E HN 0.148 nan 8.360 nan 0.000 0.501 12 G N 1.633 110.391 108.800 -0.069 0.000 2.796 12 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.571 12 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.571 12 G C -1.004 173.818 174.900 -0.130 0.000 1.370 12 G CA -0.260 44.783 45.100 -0.093 0.000 0.856 12 G HN 0.115 nan 8.290 nan 0.000 0.538 13 L N 0.500 121.655 121.223 -0.113 0.000 2.492 13 L HA 0.595 4.935 4.340 -0.000 0.000 0.258 13 L C 0.461 177.310 176.870 -0.035 0.000 1.028 13 L CA -0.431 54.351 54.840 -0.097 0.000 0.900 13 L CB 1.039 43.014 42.059 -0.141 0.000 1.191 13 L HN 0.675 nan 8.230 nan 0.000 0.459 14 R N 3.407 123.916 120.500 0.015 0.000 2.349 14 R HA 0.446 4.786 4.340 -0.000 0.000 0.299 14 R C 0.595 176.953 176.300 0.097 0.000 1.027 14 R CA -0.514 55.603 56.100 0.029 0.000 0.958 14 R CB 1.438 31.707 30.300 -0.050 0.000 1.047 14 R HN 0.657 nan 8.270 nan 0.000 0.468 15 L N 1.746 123.009 121.223 0.067 0.000 2.477 15 L HA 0.089 4.428 4.340 -0.000 0.000 0.220 15 L C 0.376 177.301 176.870 0.091 0.000 1.106 15 L CA 0.736 55.618 54.840 0.070 0.000 0.851 15 L CB -0.164 41.917 42.059 0.038 0.000 0.994 15 L HN 0.286 nan 8.230 nan 0.000 0.462 16 K N 0.753 121.225 120.400 0.119 0.000 2.208 16 K HA 0.418 4.738 4.320 -0.000 0.000 0.247 16 K C -0.225 176.502 176.600 0.211 0.000 0.953 16 K CA -1.034 55.328 56.287 0.126 0.000 0.837 16 K CB 2.235 34.794 32.500 0.097 0.000 1.131 16 K HN -0.196 nan 8.250 nan 0.000 0.431 17 I N 3.065 123.728 120.570 0.154 0.000 2.752 17 I HA -0.097 4.073 4.170 -0.000 0.000 0.289 17 I C 0.214 176.491 176.117 0.266 0.000 1.197 17 I CA 0.583 61.976 61.300 0.154 0.000 1.432 17 I CB -1.040 36.996 38.000 0.060 0.000 1.359 17 I HN 0.576 nan 8.210 nan 0.000 0.571 18 Y N 4.608 125.009 120.300 0.167 0.000 2.677 18 Y HA 0.665 5.215 4.550 -0.001 0.000 0.334 18 Y C -0.875 175.112 175.900 0.145 0.000 1.154 18 Y CA -1.536 56.649 58.100 0.142 0.000 1.070 18 Y CB 1.060 39.572 38.460 0.087 0.000 1.294 18 Y HN 0.313 nan 8.280 nan 0.000 0.475 19 K N 1.343 121.855 120.400 0.187 0.000 2.138 19 K HA 0.229 4.549 4.320 -0.000 0.000 0.263 19 K C -0.975 175.664 176.600 0.064 0.000 0.965 19 K CA -0.831 55.445 56.287 -0.018 0.000 0.868 19 K CB 1.202 33.654 32.500 -0.080 0.000 1.083 19 K HN 0.700 nan 8.250 nan 0.000 0.443 20 D N 0.205 120.574 120.400 -0.051 0.000 2.372 20 D HA -0.000 4.639 4.640 -0.000 0.000 0.243 20 D C 0.905 177.206 176.300 0.003 0.000 1.297 20 D CA 0.471 54.482 54.000 0.018 0.000 0.958 20 D CB 0.844 41.647 40.800 0.006 0.000 1.114 20 D HN 0.386 nan 8.370 nan 0.000 0.496 21 T N 0.013 114.580 114.554 0.022 0.000 2.951 21 T HA -0.078 4.271 4.350 -0.000 0.000 0.268 21 T C 1.005 175.656 174.700 -0.082 0.000 1.073 21 T CA 1.008 63.106 62.100 -0.002 0.000 1.134 21 T CB -0.064 68.823 68.868 0.031 0.000 0.884 21 T HN 0.363 nan 8.240 nan 0.000 0.479 22 E N -0.329 119.773 120.200 -0.164 0.000 2.463 22 E HA 0.312 4.662 4.350 -0.000 0.000 0.193 22 E C 1.367 177.630 176.600 -0.562 0.000 1.041 22 E CA 0.092 56.285 56.400 -0.344 0.000 0.879 22 E CB 0.378 29.836 29.700 -0.403 0.000 0.997 22 E HN 0.449 nan 8.360 nan 0.000 0.478 23 G N 0.818 109.378 108.800 -0.400 0.000 2.175 23 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 23 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 23 G C -0.236 174.386 174.900 -0.463 0.000 0.982 23 G CA -0.219 44.639 45.100 -0.403 0.000 0.641 23 G HN 0.188 nan 8.290 nan 0.000 0.527 24 Y N 0.402 120.570 120.300 -0.220 0.000 2.359 24 Y HA 0.535 5.085 4.550 -0.000 0.000 0.330 24 Y C 0.953 176.681 175.900 -0.287 0.000 1.143 24 Y CA -1.387 56.567 58.100 -0.243 0.000 1.318 24 Y CB 0.120 38.502 38.460 -0.131 0.000 1.234 24 Y HN 0.183 nan 8.280 nan 0.000 0.522 25 Y N 1.661 122.001 120.300 0.067 0.000 2.632 25 Y HA 0.216 4.766 4.550 0.000 0.000 0.329 25 Y C 0.685 176.497 175.900 -0.147 0.000 1.174 25 Y CA 0.175 58.240 58.100 -0.058 0.000 1.469 25 Y CB 0.169 38.615 38.460 -0.023 0.000 1.242 25 Y HN 0.501 nan 8.280 nan 0.000 0.540 26 T N 4.854 119.285 114.554 -0.205 0.000 2.896 26 T HA 0.713 5.063 4.350 -0.000 0.000 0.297 26 T C -1.060 173.375 174.700 -0.441 0.000 1.108 26 T CA -0.712 61.161 62.100 -0.379 0.000 1.004 26 T CB 2.006 70.503 68.868 -0.619 0.000 1.159 26 T HN 0.540 nan 8.240 nan 0.000 0.499 27 I N 0.303 120.828 120.570 -0.074 0.000 3.195 27 I HA 0.616 4.786 4.170 -0.000 0.000 0.313 27 I C 0.234 176.524 176.117 0.288 0.000 1.237 27 I CA -0.187 61.212 61.300 0.164 0.000 0.963 27 I CB 1.588 39.672 38.000 0.141 0.000 1.278 27 I HN 0.968 nan 8.210 nan 0.000 0.460 28 A N 2.921 125.907 122.820 0.277 0.000 5.369 28 A HA -0.215 4.105 4.320 -0.000 0.000 0.298 28 A C 0.427 178.148 177.584 0.229 0.000 2.000 28 A CA 0.766 52.925 52.037 0.203 0.000 0.716 28 A CB -2.062 17.043 19.000 0.175 0.000 1.248 28 A HN 1.928 nan 8.150 nan 0.000 0.365 29 A N -0.684 122.275 122.820 0.233 0.000 3.000 29 A HA 0.740 5.060 4.320 -0.000 0.000 0.315 29 A C 1.197 179.037 177.584 0.427 0.000 1.434 29 A CA 1.308 53.499 52.037 0.257 0.000 1.108 29 A CB -1.356 17.719 19.000 0.125 0.000 1.171 29 A HN 2.647 nan 8.150 nan 0.000 0.524 30 A N 0.893 123.940 122.820 0.379 0.000 2.791 30 A HA -0.225 4.095 4.320 -0.000 0.000 0.292 30 A C 0.143 177.820 177.584 0.155 0.000 1.487 30 A CA 1.339 53.548 52.037 0.287 0.000 0.760 30 A CB -2.670 16.500 19.000 0.283 0.000 1.031 30 A HN 1.493 nan 8.150 nan 0.000 0.503 31 H N -0.656 118.471 119.070 0.094 0.000 2.761 31 H HA 0.542 5.097 4.556 -0.000 0.000 0.284 31 H C 0.084 175.401 175.328 -0.018 0.000 1.105 31 H CA -0.503 55.563 56.048 0.030 0.000 1.352 31 H CB 0.482 30.289 29.762 0.075 0.000 1.423 31 H HN 0.597 nan 8.280 nan 0.000 0.464 32 L N 5.961 126.958 121.223 -0.378 0.000 2.462 32 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 32 L C -0.082 176.619 176.870 -0.281 0.000 1.166 32 L CA 0.552 55.233 54.840 -0.264 0.000 0.880 32 L CB 0.177 42.087 42.059 -0.248 0.000 1.142 32 L HN 0.870 nan 8.230 nan 0.000 0.473 33 L N 2.924 124.093 121.223 -0.091 0.000 2.200 33 L HA 0.243 4.583 4.340 -0.000 0.000 0.200 33 L C 0.815 177.671 176.870 -0.023 0.000 1.072 33 L CA 0.650 55.483 54.840 -0.012 0.000 0.787 33 L CB -0.028 42.068 42.059 0.061 0.000 0.957 33 L HN 0.756 nan 8.230 nan 0.000 0.459 34 T N -1.884 112.670 114.554 0.000 0.000 2.840 34 T HA 0.236 4.586 4.350 -0.000 0.000 0.317 34 T C -0.285 174.392 174.700 -0.038 0.000 1.401 34 T CA -0.629 61.465 62.100 -0.010 0.000 1.028 34 T CB 1.724 70.624 68.868 0.054 0.000 1.317 34 T HN -0.031 nan 8.240 nan 0.000 0.495 35 K N 1.019 121.351 120.400 -0.115 0.000 2.393 35 K HA 0.213 4.533 4.320 -0.000 0.000 0.193 35 K C 0.930 177.576 176.600 0.078 0.000 1.026 35 K CA -0.088 56.083 56.287 -0.193 0.000 1.064 35 K CB 0.374 32.669 32.500 -0.342 0.000 0.833 35 K HN 0.471 nan 8.250 nan 0.000 0.521 36 S N 1.935 117.689 115.700 0.091 0.000 2.572 36 S HA 0.089 4.559 4.470 -0.000 0.000 0.279 36 S C -1.542 173.183 174.600 0.207 0.000 1.341 36 S CA -1.284 56.991 58.200 0.124 0.000 1.043 36 S CB 0.706 63.961 63.200 0.092 0.000 0.887 36 S HN 0.040 nan 8.310 nan 0.000 0.516 37 P HA 0.099 nan 4.420 nan 0.000 0.251 37 P C 0.161 177.645 177.300 0.306 0.000 1.223 37 P CA -0.002 63.213 63.100 0.193 0.000 0.796 37 P CB 0.049 31.806 31.700 0.094 0.000 1.068 38 S N 0.758 116.586 115.700 0.213 0.000 2.505 38 S HA 0.125 4.595 4.470 -0.000 0.000 0.276 38 S C 1.093 175.717 174.600 0.040 0.000 1.274 38 S CA -0.654 57.620 58.200 0.123 0.000 1.053 38 S CB 0.076 63.311 63.200 0.057 0.000 0.919 38 S HN -0.088 nan 8.310 nan 0.000 0.490 39 L N 5.966 127.142 121.223 -0.079 0.000 2.291 39 L HA 0.109 4.448 4.340 -0.000 0.000 0.214 39 L C 1.745 178.452 176.870 -0.273 0.000 1.120 39 L CA 1.532 56.123 54.840 -0.415 0.000 0.799 39 L CB -0.787 41.103 42.059 -0.282 0.000 0.925 39 L HN 0.647 nan 8.230 nan 0.000 0.446 40 N N 0.370 118.995 118.700 -0.125 0.000 2.106 40 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 40 N C 1.867 177.329 175.510 -0.079 0.000 1.029 40 N CA 1.522 54.521 53.050 -0.084 0.000 0.848 40 N CB -0.337 38.125 38.487 -0.041 0.000 1.007 40 N HN 0.473 nan 8.380 nan 0.000 0.423 41 A N 1.168 123.954 122.820 -0.057 0.000 1.940 41 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 41 A C 2.374 179.928 177.584 -0.049 0.000 1.176 41 A CA 2.049 54.068 52.037 -0.030 0.000 0.631 41 A CB -0.759 18.247 19.000 0.009 0.000 0.814 41 A HN 0.341 nan 8.150 nan 0.000 0.446 42 A N -0.313 122.435 122.820 -0.119 0.000 1.873 42 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 42 A C 2.126 179.645 177.584 -0.108 0.000 1.186 42 A CA 1.788 53.740 52.037 -0.141 0.000 0.616 42 A CB -0.422 18.326 19.000 -0.420 0.000 0.823 42 A HN 0.531 nan 8.150 nan 0.000 0.442 43 K N -0.346 119.974 120.400 -0.133 0.000 2.097 43 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 43 K C 2.457 179.032 176.600 -0.043 0.000 1.050 43 K CA 1.274 57.514 56.287 -0.079 0.000 0.938 43 K CB -0.185 32.266 32.500 -0.081 0.000 0.718 43 K HN 0.480 nan 8.250 nan 0.000 0.442 44 S N 1.271 116.946 115.700 -0.041 0.000 2.348 44 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 44 S C 1.987 176.581 174.600 -0.010 0.000 1.033 44 S CA 1.556 59.742 58.200 -0.022 0.000 1.010 44 S CB -0.139 63.049 63.200 -0.020 0.000 0.891 44 S HN 0.206 nan 8.310 nan 0.000 0.442 45 E N 0.459 120.655 120.200 -0.007 0.000 2.204 45 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 45 E C 1.799 178.414 176.600 0.025 0.000 0.990 45 E CA 0.760 57.166 56.400 0.010 0.000 0.821 45 E CB -0.389 29.319 29.700 0.013 0.000 0.750 45 E HN 0.511 nan 8.360 nan 0.000 0.477 46 L N 0.352 121.585 121.223 0.017 0.000 2.068 46 L HA -0.060 4.279 4.340 -0.000 0.000 0.204 46 L C 1.371 178.248 176.870 0.011 0.000 1.076 46 L CA 1.830 56.685 54.840 0.024 0.000 0.753 46 L CB -0.558 41.510 42.059 0.016 0.000 0.910 46 L HN -0.019 nan 8.230 nan 0.000 0.439 47 D N 0.206 120.608 120.400 0.002 0.000 2.133 47 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 47 D C 2.088 178.389 176.300 0.002 0.000 0.997 47 D CA 1.624 55.623 54.000 -0.000 0.000 0.840 47 D CB -0.089 40.708 40.800 -0.005 0.000 0.947 47 D HN 0.398 nan 8.370 nan 0.000 0.452 48 K N 0.102 120.505 120.400 0.005 0.000 2.283 48 K HA 0.045 4.364 4.320 -0.000 0.000 0.202 48 K C 1.901 178.507 176.600 0.010 0.000 1.048 48 K CA 1.011 57.302 56.287 0.007 0.000 0.948 48 K CB 0.105 32.610 32.500 0.009 0.000 0.742 48 K HN 0.064 nan 8.250 nan 0.000 0.458 49 A N 0.797 123.624 122.820 0.012 0.000 1.943 49 A HA 0.030 4.350 4.320 -0.000 0.000 0.213 49 A C 1.849 179.428 177.584 -0.007 0.000 1.181 49 A CA 0.591 52.632 52.037 0.006 0.000 0.653 49 A CB 0.075 19.082 19.000 0.011 0.000 0.833 49 A HN 0.062 nan 8.150 nan 0.000 0.451 50 I N -0.299 120.268 120.570 -0.005 0.000 3.419 50 I HA 0.090 4.260 4.170 -0.000 0.000 0.286 50 I C 1.536 177.652 176.117 -0.003 0.000 1.268 50 I CA 1.151 62.447 61.300 -0.006 0.000 1.414 50 I CB -1.317 36.681 38.000 -0.003 0.000 1.074 50 I HN 0.455 nan 8.210 nan 0.000 0.457 51 G N 3.092 111.891 108.800 -0.001 0.000 2.350 51 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.298 51 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.298 51 G C 0.294 175.193 174.900 -0.001 0.000 1.037 51 G CA 0.781 45.880 45.100 -0.001 0.000 1.074 51 G HN 0.556 nan 8.290 nan 0.000 0.511 52 R N -1.289 119.210 120.500 -0.001 0.000 2.825 52 R HA 0.239 4.578 4.340 -0.000 0.000 0.274 52 R C -1.263 175.036 176.300 -0.002 0.000 1.026 52 R CA -0.782 55.318 56.100 -0.001 0.000 0.867 52 R CB 0.120 30.419 30.300 -0.001 0.000 1.268 52 R HN 0.101 nan 8.270 nan 0.000 0.491 53 N N 1.027 119.726 118.700 -0.002 0.000 2.421 53 N HA 0.033 4.773 4.740 -0.000 0.000 0.260 53 N C 0.850 176.358 175.510 -0.003 0.000 1.173 53 N CA 0.399 53.447 53.050 -0.004 0.000 0.960 53 N CB 1.266 39.751 38.487 -0.004 0.000 1.273 53 N HN 0.595 nan 8.380 nan 0.000 0.497 54 T N -0.493 114.059 114.554 -0.003 0.000 2.978 54 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 54 T C 1.036 175.736 174.700 -0.001 0.000 1.063 54 T CA 0.216 62.316 62.100 0.000 0.000 1.140 54 T CB -0.043 68.827 68.868 0.003 0.000 0.886 54 T HN 0.530 nan 8.240 nan 0.000 0.470 55 N N 1.048 119.743 118.700 -0.007 0.000 2.782 55 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 55 N C 0.987 176.491 175.510 -0.010 0.000 1.101 55 N CA 1.395 54.439 53.050 -0.010 0.000 0.764 55 N CB -1.580 36.904 38.487 -0.005 0.000 1.122 55 N HN 1.118 nan 8.380 nan 0.000 0.561 56 G N -2.026 106.769 108.800 -0.010 0.000 2.195 56 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.246 56 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.246 56 G C 0.074 174.986 174.900 0.021 0.000 0.984 56 G CA 1.008 46.106 45.100 -0.003 0.000 0.633 56 G HN 1.446 nan 8.290 nan 0.000 0.525 57 V N -0.390 119.536 119.914 0.020 0.000 2.735 57 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 57 V C 0.104 176.212 176.094 0.024 0.000 1.061 57 V CA -0.731 61.586 62.300 0.029 0.000 0.913 57 V CB 1.876 33.714 31.823 0.024 0.000 1.005 57 V HN 1.112 nan 8.190 nan 0.000 0.428 58 I N 1.448 122.036 120.570 0.030 0.000 3.145 58 I HA 0.895 5.064 4.170 -0.000 0.000 0.313 58 I C 0.263 176.393 176.117 0.021 0.000 1.122 58 I CA -0.581 60.733 61.300 0.023 0.000 0.987 58 I CB 2.290 40.306 38.000 0.026 0.000 1.236 58 I HN 0.808 nan 8.210 nan 0.000 0.453 59 T N -1.319 113.244 114.554 0.016 0.000 2.902 59 T HA 0.291 4.641 4.350 -0.000 0.000 0.280 59 T C 0.726 175.435 174.700 0.015 0.000 0.992 59 T CA -0.541 61.566 62.100 0.013 0.000 1.015 59 T CB 1.704 70.577 68.868 0.008 0.000 1.044 59 T HN 0.897 nan 8.240 nan 0.000 0.520 60 K N 0.155 120.561 120.400 0.011 0.000 2.209 60 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 60 K C 1.410 178.021 176.600 0.018 0.000 1.048 60 K CA 1.620 57.913 56.287 0.011 0.000 0.940 60 K CB -0.168 32.334 32.500 0.003 0.000 0.729 60 K HN 0.600 nan 8.250 nan 0.000 0.451 61 D N 0.528 120.936 120.400 0.014 0.000 2.137 61 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 61 D C 1.534 177.848 176.300 0.023 0.000 0.970 61 D CA 1.048 55.057 54.000 0.016 0.000 0.837 61 D CB 0.090 40.894 40.800 0.005 0.000 0.981 61 D HN 0.392 nan 8.370 nan 0.000 0.475 62 E N 0.995 121.206 120.200 0.019 0.000 2.150 62 E HA -0.095 4.254 4.350 -0.000 0.000 0.193 62 E C 2.067 178.685 176.600 0.029 0.000 0.985 62 E CA 0.743 57.153 56.400 0.017 0.000 0.814 62 E CB 0.048 29.754 29.700 0.011 0.000 0.752 62 E HN 0.150 nan 8.360 nan 0.000 0.466 63 A N 1.445 124.290 122.820 0.042 0.000 1.897 63 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 63 A C 1.911 179.569 177.584 0.124 0.000 1.181 63 A CA 1.123 53.198 52.037 0.064 0.000 0.620 63 A CB -0.257 18.772 19.000 0.047 0.000 0.821 63 A HN 0.119 nan 8.150 nan 0.000 0.443 64 E N -0.363 119.910 120.200 0.123 0.000 2.150 64 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 64 E C 2.018 178.724 176.600 0.177 0.000 0.985 64 E CA 1.121 57.645 56.400 0.207 0.000 0.814 64 E CB -0.090 29.684 29.700 0.124 0.000 0.752 64 E HN 0.653 nan 8.360 nan 0.000 0.466 65 K N 1.220 121.676 120.400 0.092 0.000 1.985 65 K HA -0.148 4.171 4.320 -0.000 0.000 0.210 65 K C 2.193 178.830 176.600 0.063 0.000 1.047 65 K CA 0.946 57.264 56.287 0.052 0.000 0.932 65 K CB -0.104 32.407 32.500 0.019 0.000 0.716 65 K HN 0.075 nan 8.250 nan 0.000 0.439 66 L N 0.501 121.749 121.223 0.043 0.000 2.042 66 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 66 L C 2.568 179.527 176.870 0.148 0.000 1.076 66 L CA 1.188 56.012 54.840 -0.026 0.000 0.749 66 L CB -0.561 41.389 42.059 -0.182 0.000 0.893 66 L HN 0.245 nan 8.230 nan 0.000 0.432 67 F N 1.401 121.402 119.950 0.085 0.000 2.069 67 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 67 F C 2.213 178.159 175.800 0.244 0.000 1.113 67 F CA 1.912 60.032 58.000 0.199 0.000 1.214 67 F CB -0.773 38.331 39.000 0.174 0.000 0.978 67 F HN 0.125 nan 8.300 nan 0.000 0.474 68 N N -0.353 118.364 118.700 0.029 0.000 2.149 68 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 68 N C 1.809 177.344 175.510 0.042 0.000 1.019 68 N CA 1.337 54.378 53.050 -0.015 0.000 0.857 68 N CB -0.241 38.237 38.487 -0.015 0.000 0.997 68 N HN 0.524 nan 8.380 nan 0.000 0.426 69 Q N 0.567 120.403 119.800 0.060 0.000 2.050 69 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 69 Q C 1.187 177.240 176.000 0.087 0.000 0.980 69 Q CA 1.073 56.913 55.803 0.062 0.000 0.840 69 Q CB 0.055 28.822 28.738 0.048 0.000 0.898 69 Q HN 0.380 nan 8.270 nan 0.000 0.424 70 D N -0.024 120.464 120.400 0.147 0.000 2.144 70 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 70 D C 1.954 178.378 176.300 0.207 0.000 0.984 70 D CA 0.840 54.948 54.000 0.181 0.000 0.834 70 D CB -0.017 40.949 40.800 0.276 0.000 0.955 70 D HN 0.056 nan 8.370 nan 0.000 0.465 71 V N 1.086 121.095 119.914 0.159 0.000 2.407 71 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 71 V C 1.929 178.026 176.094 0.004 0.000 1.055 71 V CA 1.593 63.910 62.300 0.029 0.000 1.049 71 V CB -0.362 31.240 31.823 -0.368 0.000 0.662 71 V HN 0.020 nan 8.190 nan 0.000 0.455 72 D N 0.144 120.560 120.400 0.027 0.000 2.117 72 D HA -0.091 4.548 4.640 -0.000 0.000 0.198 72 D C 2.182 178.490 176.300 0.013 0.000 0.982 72 D CA 1.425 55.441 54.000 0.026 0.000 0.828 72 D CB -0.195 40.630 40.800 0.041 0.000 0.967 72 D HN 0.393 nan 8.370 nan 0.000 0.464 73 A N 0.340 123.174 122.820 0.022 0.000 1.969 73 A HA 0.015 4.334 4.320 -0.000 0.000 0.218 73 A C 2.228 179.801 177.584 -0.018 0.000 1.169 73 A CA 1.882 53.920 52.037 0.002 0.000 0.635 73 A CB -0.696 18.305 19.000 0.002 0.000 0.810 73 A HN 0.247 nan 8.150 nan 0.000 0.445 74 A N -0.604 122.217 122.820 0.001 0.000 1.930 74 A HA 0.052 4.371 4.320 -0.000 0.000 0.217 74 A C 2.151 179.691 177.584 -0.073 0.000 1.175 74 A CA 1.636 53.667 52.037 -0.010 0.000 0.627 74 A CB -0.709 18.350 19.000 0.098 0.000 0.815 74 A HN 0.366 nan 8.150 nan 0.000 0.443 75 V N 0.013 119.879 119.914 -0.081 0.000 2.548 75 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 75 V C 2.590 178.602 176.094 -0.137 0.000 1.055 75 V CA 2.067 64.275 62.300 -0.153 0.000 1.065 75 V CB -0.783 30.992 31.823 -0.080 0.000 0.681 75 V HN 0.699 nan 8.190 nan 0.000 0.462 76 R N 0.568 121.026 120.500 -0.070 0.000 2.090 76 R HA -0.072 4.267 4.340 -0.000 0.000 0.228 76 R C 2.296 178.559 176.300 -0.062 0.000 1.110 76 R CA 1.514 57.585 56.100 -0.049 0.000 0.973 76 R CB -0.618 29.668 30.300 -0.024 0.000 0.869 76 R HN 0.488 nan 8.270 nan 0.000 0.440 77 G N 1.048 109.806 108.800 -0.070 0.000 2.422 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 77 G C 1.432 176.280 174.900 -0.087 0.000 1.146 77 G CA 0.750 45.810 45.100 -0.066 0.000 0.769 77 G HN 0.273 nan 8.290 nan 0.000 0.547 78 I N 0.274 120.756 120.570 -0.147 0.000 2.233 78 I HA -0.044 4.126 4.170 -0.000 0.000 0.243 78 I C 2.449 178.482 176.117 -0.139 0.000 1.093 78 I CA 0.632 61.812 61.300 -0.200 0.000 1.380 78 I CB -0.111 37.617 38.000 -0.453 0.000 1.067 78 I HN 0.092 nan 8.210 nan 0.000 0.413 79 L N 0.305 121.454 121.223 -0.123 0.000 2.456 79 L HA -0.088 4.251 4.340 -0.000 0.000 0.224 79 L C 2.005 178.870 176.870 -0.009 0.000 1.148 79 L CA 0.868 55.690 54.840 -0.031 0.000 0.825 79 L CB -0.426 41.632 42.059 -0.003 0.000 0.937 79 L HN 0.233 nan 8.230 nan 0.000 0.450 80 R N -0.871 119.615 120.500 -0.023 0.000 2.397 80 R HA 0.125 4.464 4.340 -0.000 0.000 0.241 80 R C 0.409 176.703 176.300 -0.010 0.000 0.914 80 R CA -0.138 55.955 56.100 -0.011 0.000 1.071 80 R CB 0.165 30.456 30.300 -0.015 0.000 1.116 80 R HN 0.150 nan 8.270 nan 0.000 0.524 81 N N 0.998 119.690 118.700 -0.014 0.000 2.437 81 N HA 0.149 4.888 4.740 -0.000 0.000 0.259 81 N C 0.560 176.073 175.510 0.005 0.000 0.983 81 N CA 0.060 53.105 53.050 -0.007 0.000 0.937 81 N CB 1.757 40.235 38.487 -0.015 0.000 1.122 81 N HN 0.025 nan 8.380 nan 0.000 0.499 82 A N 4.871 127.696 122.820 0.008 0.000 1.948 82 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 82 A C 1.974 179.570 177.584 0.019 0.000 1.177 82 A CA 1.481 53.527 52.037 0.014 0.000 0.636 82 A CB -0.138 18.868 19.000 0.010 0.000 0.815 82 A HN 0.777 nan 8.150 nan 0.000 0.449 83 K N -0.734 119.676 120.400 0.017 0.000 2.062 83 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 83 K C 1.824 178.442 176.600 0.031 0.000 1.051 83 K CA 1.225 57.526 56.287 0.023 0.000 0.941 83 K CB -0.254 32.259 32.500 0.022 0.000 0.719 83 K HN 0.496 nan 8.250 nan 0.000 0.440 84 L N 0.862 122.101 121.223 0.027 0.000 2.162 84 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 84 L C 2.556 179.472 176.870 0.076 0.000 1.086 84 L CA 0.751 55.613 54.840 0.036 0.000 0.778 84 L CB -0.379 41.678 42.059 -0.003 0.000 0.928 84 L HN 0.119 nan 8.230 nan 0.000 0.446 85 K N 0.918 121.357 120.400 0.065 0.000 2.020 85 K HA -0.180 4.139 4.320 -0.000 0.000 0.212 85 K C -0.456 176.229 176.600 0.142 0.000 1.050 85 K CA 1.880 58.238 56.287 0.118 0.000 0.929 85 K CB -0.931 31.616 32.500 0.080 0.000 0.714 85 K HN 0.161 nan 8.250 nan 0.000 0.443 86 P HA -0.179 nan 4.420 nan 0.000 0.216 86 P C 1.661 179.007 177.300 0.077 0.000 1.150 86 P CA 1.411 64.552 63.100 0.069 0.000 0.843 86 P CB -0.230 31.496 31.700 0.043 0.000 0.787 87 V N -2.136 117.835 119.914 0.095 0.000 2.488 87 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 87 V C 2.461 178.646 176.094 0.153 0.000 1.046 87 V CA 1.132 63.493 62.300 0.100 0.000 1.053 87 V CB -1.595 30.277 31.823 0.082 0.000 0.679 87 V HN -0.110 nan 8.190 nan 0.000 0.458 88 Y N 2.239 122.567 120.300 0.047 0.000 2.165 88 Y HA -0.179 4.370 4.550 -0.000 0.000 0.286 88 Y C 2.202 178.131 175.900 0.050 0.000 1.155 88 Y CA 2.283 60.415 58.100 0.053 0.000 1.164 88 Y CB -0.492 37.991 38.460 0.039 0.000 0.978 88 Y HN 0.403 nan 8.280 nan 0.000 0.513 89 D N -0.981 119.430 120.400 0.018 0.000 2.264 89 D HA -0.122 4.517 4.640 -0.000 0.000 0.208 89 D C 2.214 178.481 176.300 -0.054 0.000 0.966 89 D CA 1.409 55.371 54.000 -0.065 0.000 0.864 89 D CB -0.266 40.544 40.800 0.016 0.000 0.933 89 D HN 0.522 nan 8.370 nan 0.000 0.499 90 S N -0.439 115.257 115.700 -0.005 0.000 2.503 90 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 90 S C 1.064 175.691 174.600 0.044 0.000 0.999 90 S CA -0.273 57.938 58.200 0.019 0.000 0.914 90 S CB 0.013 63.236 63.200 0.038 0.000 0.782 90 S HN 0.066 nan 8.310 nan 0.000 0.520 91 L N 3.462 124.700 121.223 0.024 0.000 2.418 91 L HA 0.321 4.661 4.340 -0.000 0.000 0.265 91 L C 0.681 177.531 176.870 -0.033 0.000 1.143 91 L CA -0.786 54.085 54.840 0.052 0.000 0.809 91 L CB 0.417 42.520 42.059 0.073 0.000 1.124 91 L HN 0.411 nan 8.230 nan 0.000 0.456 92 D N 1.643 122.031 120.400 -0.020 0.000 2.380 92 D HA 0.067 4.707 4.640 -0.000 0.000 0.254 92 D C 0.830 177.070 176.300 -0.100 0.000 1.288 92 D CA -0.081 53.883 54.000 -0.060 0.000 1.008 92 D CB 1.036 41.798 40.800 -0.064 0.000 1.099 92 D HN 0.547 nan 8.370 nan 0.000 0.537 93 A N 0.163 122.931 122.820 -0.086 0.000 1.877 93 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 93 A C 2.460 179.982 177.584 -0.103 0.000 1.186 93 A CA 1.896 53.895 52.037 -0.064 0.000 0.620 93 A CB -1.033 17.963 19.000 -0.006 0.000 0.822 93 A HN 0.418 nan 8.150 nan 0.000 0.443 94 V N 0.013 119.792 119.914 -0.225 0.000 2.358 94 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 94 V C 2.541 178.335 176.094 -0.501 0.000 1.047 94 V CA 2.162 64.145 62.300 -0.527 0.000 1.035 94 V CB -0.857 30.496 31.823 -0.783 0.000 0.658 94 V HN 0.509 nan 8.190 nan 0.000 0.452 95 R N -0.294 120.000 120.500 -0.343 0.000 2.189 95 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 95 R C 2.446 178.697 176.300 -0.082 0.000 1.074 95 R CA 0.677 56.626 56.100 -0.252 0.000 0.991 95 R CB -0.209 30.006 30.300 -0.142 0.000 0.883 95 R HN 0.485 nan 8.270 nan 0.000 0.457 96 R N 0.345 120.817 120.500 -0.048 0.000 2.115 96 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 96 R C 2.234 178.599 176.300 0.108 0.000 1.100 96 R CA 1.153 57.312 56.100 0.100 0.000 0.980 96 R CB -0.188 30.103 30.300 -0.016 0.000 0.875 96 R HN 0.146 nan 8.270 nan 0.000 0.445 97 A N 1.240 124.048 122.820 -0.021 0.000 1.930 97 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 97 A C 2.346 179.864 177.584 -0.109 0.000 1.175 97 A CA 1.594 53.622 52.037 -0.016 0.000 0.627 97 A CB -0.619 18.445 19.000 0.106 0.000 0.815 97 A HN 0.371 nan 8.150 nan 0.000 0.443 98 A N -0.578 122.067 122.820 -0.290 0.000 1.902 98 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 98 A C 2.121 179.523 177.584 -0.303 0.000 1.181 98 A CA 1.705 53.430 52.037 -0.520 0.000 0.623 98 A CB -0.548 17.685 19.000 -1.278 0.000 0.818 98 A HN 0.655 nan 8.150 nan 0.000 0.443 99 L N -0.421 120.790 121.223 -0.019 0.000 2.156 99 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 99 L C 2.115 179.026 176.870 0.068 0.000 1.095 99 L CA 1.364 56.337 54.840 0.221 0.000 0.770 99 L CB -0.274 41.992 42.059 0.346 0.000 0.914 99 L HN 0.411 nan 8.230 nan 0.000 0.439 100 I N -0.363 120.228 120.570 0.035 0.000 2.315 100 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 100 I C 2.299 178.434 176.117 0.030 0.000 1.117 100 I CA 1.037 62.335 61.300 -0.003 0.000 1.404 100 I CB -0.467 37.518 38.000 -0.024 0.000 1.071 100 I HN 0.424 nan 8.210 nan 0.000 0.419 101 N N 1.380 120.080 118.700 0.000 0.000 2.084 101 N HA -0.183 4.556 4.740 -0.000 0.000 0.190 101 N C 1.956 177.524 175.510 0.097 0.000 1.030 101 N CA 1.731 54.799 53.050 0.031 0.000 0.849 101 N CB -0.087 38.400 38.487 0.001 0.000 1.012 101 N HN 0.258 nan 8.380 nan 0.000 0.423 102 M N -0.025 119.583 119.600 0.014 0.000 2.117 102 M HA -0.125 4.354 4.480 -0.000 0.000 0.262 102 M C 2.165 178.421 176.300 -0.073 0.000 1.065 102 M CA 1.100 56.328 55.300 -0.120 0.000 1.114 102 M CB -0.101 32.315 32.600 -0.306 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.350 119.551 119.914 -0.021 0.000 2.515 103 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 103 V C 2.034 178.166 176.094 0.064 0.000 1.058 103 V CA 1.650 63.946 62.300 -0.006 0.000 1.064 103 V CB -0.755 31.054 31.823 -0.024 0.000 0.675 103 V HN 0.377 nan 8.190 nan 0.000 0.461 104 F N 0.428 120.364 119.950 -0.024 0.000 2.134 104 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 104 F C 2.551 178.379 175.800 0.047 0.000 1.097 104 F CA 2.226 60.237 58.000 0.019 0.000 1.264 104 F CB -0.056 38.971 39.000 0.045 0.000 1.001 104 F HN 0.097 nan 8.300 nan 0.000 0.479 105 Q N 0.093 120.065 119.800 0.287 0.000 2.020 105 Q HA -0.164 4.176 4.340 -0.000 0.000 0.198 105 Q C 1.769 177.829 176.000 0.100 0.000 0.974 105 Q CA 1.940 57.875 55.803 0.220 0.000 0.829 105 Q CB -0.055 28.838 28.738 0.259 0.000 0.894 105 Q HN 0.567 nan 8.270 nan 0.000 0.433 106 M N -1.882 117.743 119.600 0.042 0.000 2.405 106 M HA 0.417 4.897 4.480 -0.000 0.000 0.292 106 M C 0.382 176.687 176.300 0.007 0.000 1.111 106 M CA 0.259 55.579 55.300 0.033 0.000 0.979 106 M CB 1.119 33.743 32.600 0.040 0.000 1.426 106 M HN 0.132 nan 8.290 nan 0.000 0.509 107 G N 2.554 111.343 108.800 -0.020 0.000 2.785 107 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.685 107 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.685 107 G C 0.217 175.105 174.900 -0.021 0.000 1.480 107 G CA 0.148 45.228 45.100 -0.033 0.000 0.915 107 G HN 0.789 nan 8.290 nan 0.000 0.576 108 E N -0.438 119.745 120.200 -0.028 0.000 2.058 108 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 108 E C 2.297 178.899 176.600 0.004 0.000 0.997 108 E CA 1.909 58.296 56.400 -0.021 0.000 0.801 108 E CB -0.564 29.117 29.700 -0.031 0.000 0.746 108 E HN 0.528 nan 8.360 nan 0.000 0.450 109 T N 0.809 115.365 114.554 0.003 0.000 2.665 109 T HA -0.162 4.187 4.350 -0.000 0.000 0.268 109 T C 1.937 176.661 174.700 0.041 0.000 1.035 109 T CA 1.662 63.771 62.100 0.014 0.000 1.151 109 T CB -0.838 68.032 68.868 0.004 0.000 0.862 109 T HN 0.522 nan 8.240 nan 0.000 0.438 110 G N 0.883 109.714 108.800 0.053 0.000 2.446 110 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 110 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 110 G C 1.686 176.727 174.900 0.235 0.000 1.168 110 G CA 0.995 46.161 45.100 0.110 0.000 0.771 110 G HN 0.460 nan 8.290 nan 0.000 0.551 111 V N 1.393 121.397 119.914 0.151 0.000 2.626 111 V HA -0.011 4.109 4.120 -0.000 0.000 0.252 111 V C 3.163 179.384 176.094 0.213 0.000 1.067 111 V CA 1.613 63.996 62.300 0.139 0.000 1.081 111 V CB -0.509 31.271 31.823 -0.072 0.000 0.686 111 V HN 0.463 nan 8.190 nan 0.000 0.468 112 A N 0.516 123.410 122.820 0.123 0.000 2.168 112 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 112 A C 2.215 179.857 177.584 0.097 0.000 1.152 112 A CA 1.268 53.358 52.037 0.087 0.000 0.716 112 A CB -0.632 18.392 19.000 0.042 0.000 0.794 112 A HN 0.530 nan 8.150 nan 0.000 0.465 113 G N -1.638 107.233 108.800 0.118 0.000 2.712 113 G HA2 0.148 4.108 3.960 -0.000 0.000 0.212 113 G HA3 0.148 4.108 3.960 -0.000 0.000 0.212 113 G C 0.335 175.194 174.900 -0.068 0.000 1.142 113 G CA -0.032 45.063 45.100 -0.008 0.000 0.789 113 G HN 0.387 nan 8.290 nan 0.000 0.535 114 F N 2.328 122.263 119.950 -0.025 0.000 2.733 114 F HA 0.233 4.760 4.527 -0.001 0.000 0.344 114 F C 1.976 177.763 175.800 -0.022 0.000 1.179 114 F CA -0.367 57.622 58.000 -0.019 0.000 1.316 114 F CB -0.522 38.455 39.000 -0.038 0.000 1.577 114 F HN -0.090 nan 8.300 nan 0.000 0.591 115 T N -0.250 114.353 114.554 0.082 0.000 2.620 115 T HA -0.327 4.023 4.350 -0.000 0.000 0.267 115 T C 1.760 176.486 174.700 0.044 0.000 1.044 115 T CA 2.381 64.510 62.100 0.048 0.000 1.161 115 T CB -0.261 68.615 68.868 0.013 0.000 0.862 115 T HN 0.428 nan 8.240 nan 0.000 0.438 116 N N 0.868 119.593 118.700 0.042 0.000 2.216 116 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 116 N C 2.095 177.627 175.510 0.037 0.000 1.017 116 N CA 1.037 54.105 53.050 0.031 0.000 0.861 116 N CB -0.360 38.142 38.487 0.025 0.000 0.986 116 N HN 0.200 nan 8.380 nan 0.000 0.428 117 S N 0.571 116.318 115.700 0.078 0.000 2.383 117 S HA 0.041 4.511 4.470 -0.000 0.000 0.227 117 S C 1.845 176.435 174.600 -0.016 0.000 1.026 117 S CA 0.650 58.880 58.200 0.049 0.000 0.981 117 S CB -0.305 62.959 63.200 0.107 0.000 0.818 117 S HN 0.223 nan 8.310 nan 0.000 0.472 118 L N 0.969 122.196 121.223 0.007 0.000 2.046 118 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 118 L C 2.758 179.615 176.870 -0.023 0.000 1.077 118 L CA 1.305 56.134 54.840 -0.019 0.000 0.747 118 L CB -0.475 41.594 42.059 0.017 0.000 0.896 118 L HN 0.240 nan 8.230 nan 0.000 0.432 119 R N -0.712 119.779 120.500 -0.015 0.000 2.081 119 R HA -0.154 4.185 4.340 -0.000 0.000 0.235 119 R C 2.303 178.567 176.300 -0.059 0.000 1.131 119 R CA 1.258 57.340 56.100 -0.029 0.000 0.960 119 R CB -0.263 30.024 30.300 -0.022 0.000 0.856 119 R HN 0.273 nan 8.270 nan 0.000 0.436 120 M N 0.536 120.101 119.600 -0.058 0.000 2.108 120 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 120 M C 2.303 178.518 176.300 -0.143 0.000 1.066 120 M CA 1.549 56.794 55.300 -0.091 0.000 1.107 120 M CB -0.921 31.648 32.600 -0.051 0.000 1.356 120 M HN 0.162 nan 8.290 nan 0.000 0.406 121 L N -0.652 120.520 121.223 -0.085 0.000 2.093 121 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 121 L C 2.597 179.432 176.870 -0.058 0.000 1.085 121 L CA 1.167 56.000 54.840 -0.012 0.000 0.755 121 L CB -0.660 41.389 42.059 -0.018 0.000 0.904 121 L HN 0.404 nan 8.230 nan 0.000 0.435 122 Q N -0.029 119.735 119.800 -0.060 0.000 2.291 122 Q HA -0.188 4.151 4.340 -0.000 0.000 0.205 122 Q C 1.636 177.563 176.000 -0.122 0.000 0.970 122 Q CA 1.047 56.820 55.803 -0.050 0.000 0.876 122 Q CB 0.238 28.961 28.738 -0.025 0.000 0.935 122 Q HN 0.563 nan 8.270 nan 0.000 0.455 123 Q N -0.670 119.011 119.800 -0.198 0.000 2.247 123 Q HA 0.068 4.408 4.340 -0.000 0.000 0.204 123 Q C -0.358 175.395 176.000 -0.411 0.000 0.872 123 Q CA -0.037 55.627 55.803 -0.232 0.000 0.951 123 Q CB 0.758 29.387 28.738 -0.180 0.000 1.099 123 Q HN 0.086 nan 8.270 nan 0.000 0.501 124 K N 0.160 120.127 120.400 -0.720 0.000 3.281 124 K HA -0.187 4.133 4.320 -0.000 0.000 0.295 124 K C -0.672 175.086 176.600 -1.403 0.000 1.233 124 K CA 0.627 56.035 56.287 -1.465 0.000 0.866 124 K CB -1.136 30.893 32.500 -0.785 0.000 1.265 124 K HN 0.207 nan 8.250 nan 0.000 0.482 125 R N 0.070 120.089 120.500 -0.801 0.000 3.657 125 R HA 0.110 4.449 4.340 -0.000 0.000 0.220 125 R C 0.520 176.676 176.300 -0.240 0.000 1.548 125 R CA -0.221 55.620 56.100 -0.433 0.000 1.465 125 R CB -0.277 29.883 30.300 -0.233 0.000 1.330 125 R HN 0.310 nan 8.270 nan 0.000 0.707 126 W N 0.885 122.182 121.300 -0.006 0.000 2.332 126 W HA -0.217 4.443 4.660 -0.000 0.000 0.321 126 W C 1.183 177.710 176.519 0.013 0.000 1.219 126 W CA 0.814 58.163 57.345 0.006 0.000 1.277 126 W CB -0.125 29.353 29.460 0.029 0.000 1.161 126 W HN 0.403 nan 8.180 nan 0.000 0.476 127 D N -0.004 120.541 120.400 0.242 0.000 2.178 127 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 127 D C 1.695 178.049 176.300 0.091 0.000 0.980 127 D CA 1.547 55.634 54.000 0.145 0.000 0.842 127 D CB -0.274 40.588 40.800 0.103 0.000 0.948 127 D HN 0.166 nan 8.370 nan 0.000 0.472 128 E N 0.382 120.616 120.200 0.056 0.000 2.150 128 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 128 E C 2.002 178.629 176.600 0.045 0.000 0.985 128 E CA 0.940 57.358 56.400 0.030 0.000 0.814 128 E CB -0.188 29.509 29.700 -0.004 0.000 0.752 128 E HN 0.281 nan 8.360 nan 0.000 0.466 129 A N 1.121 123.978 122.820 0.062 0.000 1.873 129 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 129 A C 2.400 180.041 177.584 0.095 0.000 1.186 129 A CA 1.761 53.834 52.037 0.059 0.000 0.616 129 A CB -0.966 18.066 19.000 0.053 0.000 0.823 129 A HN 0.292 nan 8.150 nan 0.000 0.442 130 A N -0.649 122.249 122.820 0.129 0.000 1.948 130 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 130 A C 2.250 179.889 177.584 0.092 0.000 1.177 130 A CA 2.000 54.121 52.037 0.141 0.000 0.636 130 A CB -0.938 18.146 19.000 0.139 0.000 0.815 130 A HN 0.409 nan 8.150 nan 0.000 0.449 131 V N 0.888 120.840 119.914 0.063 0.000 2.379 131 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 131 V C 2.499 178.616 176.094 0.038 0.000 1.044 131 V CA 2.050 64.367 62.300 0.028 0.000 1.036 131 V CB -0.782 31.054 31.823 0.021 0.000 0.664 131 V HN 0.755 nan 8.190 nan 0.000 0.453 132 N N 0.100 118.840 118.700 0.067 0.000 2.270 132 N HA -0.062 4.677 4.740 -0.000 0.000 0.181 132 N C 1.769 177.380 175.510 0.169 0.000 1.016 132 N CA 1.155 54.260 53.050 0.091 0.000 0.870 132 N CB 0.012 38.549 38.487 0.084 0.000 0.979 132 N HN 0.435 nan 8.380 nan 0.000 0.431 133 L N 0.489 121.837 121.223 0.208 0.000 2.109 133 L HA 0.026 4.365 4.340 -0.000 0.000 0.207 133 L C 2.363 179.434 176.870 0.335 0.000 1.086 133 L CA 0.873 55.933 54.840 0.365 0.000 0.760 133 L CB -0.350 41.943 42.059 0.389 0.000 0.910 133 L HN 0.100 nan 8.230 nan 0.000 0.437 134 A N -0.487 122.399 122.820 0.110 0.000 2.168 134 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 134 A C 1.376 178.843 177.584 -0.194 0.000 1.152 134 A CA 0.898 52.820 52.037 -0.193 0.000 0.716 134 A CB -0.207 18.579 19.000 -0.356 0.000 0.794 134 A HN 0.255 nan 8.150 nan 0.000 0.465 135 K N 1.243 121.648 120.400 0.007 0.000 3.016 135 K HA 0.216 4.536 4.320 -0.000 0.000 0.226 135 K C -0.471 176.200 176.600 0.119 0.000 1.245 135 K CA 0.092 56.395 56.287 0.026 0.000 1.174 135 K CB 0.302 32.810 32.500 0.014 0.000 1.572 135 K HN 0.496 nan 8.250 nan 0.000 0.462 136 S N -1.312 114.518 115.700 0.216 0.000 2.632 136 S HA 0.376 4.845 4.470 -0.000 0.000 0.289 136 S C 0.781 175.553 174.600 0.286 0.000 1.115 136 S CA -1.031 57.343 58.200 0.290 0.000 0.889 136 S CB 2.451 66.004 63.200 0.588 0.000 1.116 136 S HN 0.249 nan 8.310 nan 0.000 0.486 137 R N -0.604 120.043 120.500 0.245 0.000 2.115 137 R HA -0.075 4.264 4.340 -0.000 0.000 0.230 137 R C 1.824 178.310 176.300 0.311 0.000 1.111 137 R CA 1.552 57.782 56.100 0.216 0.000 0.976 137 R CB -0.449 29.944 30.300 0.155 0.000 0.870 137 R HN 0.862 nan 8.270 nan 0.000 0.445 138 W N 0.546 121.988 121.300 0.236 0.000 2.335 138 W HA -0.297 4.362 4.660 -0.001 0.000 0.311 138 W C 1.872 178.515 176.519 0.206 0.000 1.213 138 W CA 1.710 59.202 57.345 0.246 0.000 1.274 138 W CB -0.965 28.711 29.460 0.360 0.000 1.148 138 W HN 0.125 nan 8.180 nan 0.000 0.498 139 Y N 1.782 122.039 120.300 -0.071 0.000 2.181 139 Y HA -0.236 4.313 4.550 -0.000 0.000 0.288 139 Y C 2.409 178.208 175.900 -0.168 0.000 1.146 139 Y CA 2.576 60.477 58.100 -0.332 0.000 1.164 139 Y CB -0.991 37.369 38.460 -0.166 0.000 0.982 139 Y HN -0.055 nan 8.280 nan 0.000 0.515 140 N N 0.272 119.083 118.700 0.186 0.000 2.166 140 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 140 N C 1.827 177.333 175.510 -0.006 0.000 1.019 140 N CA 1.659 54.776 53.050 0.111 0.000 0.856 140 N CB -0.280 38.290 38.487 0.138 0.000 0.993 140 N HN 0.592 nan 8.380 nan 0.000 0.426 141 Q N 0.197 119.998 119.800 0.001 0.000 2.123 141 Q HA -0.028 4.311 4.340 -0.000 0.000 0.196 141 Q C 0.056 176.013 176.000 -0.072 0.000 0.958 141 Q CA 0.996 56.799 55.803 -0.001 0.000 0.841 141 Q CB 0.346 29.128 28.738 0.074 0.000 0.915 141 Q HN 0.282 nan 8.270 nan 0.000 0.455 142 T N -1.968 112.486 114.554 -0.167 0.000 3.401 142 T HA 0.343 4.693 4.350 -0.000 0.000 0.341 142 T C -2.234 172.187 174.700 -0.465 0.000 1.674 142 T CA -1.641 60.326 62.100 -0.221 0.000 1.600 142 T CB 1.243 70.055 68.868 -0.094 0.000 0.974 142 T HN 0.081 nan 8.240 nan 0.000 0.672 143 P HA -0.131 nan 4.420 nan 0.000 0.217 143 P C 1.030 177.962 177.300 -0.614 0.000 1.150 143 P CA 1.086 63.649 63.100 -0.895 0.000 0.832 143 P CB 0.185 31.462 31.700 -0.705 0.000 0.787 144 N N -0.394 118.094 118.700 -0.353 0.000 2.080 144 N HA -0.116 4.624 4.740 -0.000 0.000 0.189 144 N C 2.268 177.646 175.510 -0.220 0.000 1.036 144 N CA 0.565 53.473 53.050 -0.237 0.000 0.846 144 N CB -0.338 38.054 38.487 -0.158 0.000 1.015 144 N HN -0.000 nan 8.380 nan 0.000 0.423 145 R N 1.241 121.626 120.500 -0.191 0.000 2.073 145 R HA -0.034 4.305 4.340 -0.000 0.000 0.234 145 R C 2.072 178.290 176.300 -0.136 0.000 1.134 145 R CA 1.445 57.487 56.100 -0.097 0.000 0.952 145 R CB -0.422 29.877 30.300 -0.001 0.000 0.850 145 R HN 0.215 nan 8.270 nan 0.000 0.433 146 A N 1.238 123.811 122.820 -0.411 0.000 1.972 146 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 146 A C 2.125 179.535 177.584 -0.288 0.000 1.169 146 A CA 1.620 53.236 52.037 -0.703 0.000 0.635 146 A CB -0.408 17.635 19.000 -1.595 0.000 0.810 146 A HN 0.379 nan 8.150 nan 0.000 0.446 147 K N -0.449 119.810 120.400 -0.234 0.000 2.097 147 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 147 K C 2.231 178.817 176.600 -0.024 0.000 1.050 147 K CA 1.064 57.329 56.287 -0.036 0.000 0.938 147 K CB -0.137 32.333 32.500 -0.050 0.000 0.718 147 K HN 0.453 nan 8.250 nan 0.000 0.442 148 R N 0.059 120.508 120.500 -0.086 0.000 2.075 148 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 148 R C 2.279 178.612 176.300 0.055 0.000 1.126 148 R CA 1.244 57.270 56.100 -0.124 0.000 0.963 148 R CB -0.260 29.813 30.300 -0.378 0.000 0.858 148 R HN 0.049 nan 8.270 nan 0.000 0.435 149 V N 1.596 121.598 119.914 0.146 0.000 2.343 149 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 149 V C 2.305 178.491 176.094 0.153 0.000 1.051 149 V CA 1.658 64.062 62.300 0.174 0.000 1.036 149 V CB -0.377 31.674 31.823 0.380 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N 0.037 120.779 120.570 0.287 0.000 2.226 150 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 150 I C 2.503 178.745 176.117 0.210 0.000 1.100 150 I CA 1.825 63.338 61.300 0.356 0.000 1.374 150 I CB -0.735 37.446 38.000 0.302 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N 0.087 114.707 114.554 0.109 0.000 2.881 151 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 151 T C 1.842 176.542 174.700 -0.000 0.000 1.068 151 T CA 1.790 63.920 62.100 0.051 0.000 1.131 151 T CB -0.250 68.629 68.868 0.018 0.000 0.871 151 T HN 0.392 nan 8.240 nan 0.000 0.479 152 T N 1.357 115.891 114.554 -0.034 0.000 2.896 152 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 152 T C 1.500 176.048 174.700 -0.253 0.000 1.050 152 T CA 0.618 62.612 62.100 -0.177 0.000 1.140 152 T CB -0.336 68.398 68.868 -0.224 0.000 0.877 152 T HN 0.244 nan 8.240 nan 0.000 0.457 153 F N 1.636 121.505 119.950 -0.135 0.000 2.134 153 F HA 0.078 4.604 4.527 -0.000 0.000 0.299 153 F C 2.550 178.150 175.800 -0.334 0.000 1.097 153 F CA 0.698 58.570 58.000 -0.214 0.000 1.264 153 F CB -0.433 38.552 39.000 -0.026 0.000 1.001 153 F HN -0.012 nan 8.300 nan 0.000 0.479 154 R N -0.116 120.419 120.500 0.059 0.000 2.115 154 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 154 R C 1.947 178.170 176.300 -0.128 0.000 1.111 154 R CA 1.990 58.099 56.100 0.015 0.000 0.976 154 R CB -0.292 30.065 30.300 0.095 0.000 0.870 154 R HN 0.414 nan 8.270 nan 0.000 0.445 155 T N -5.060 109.395 114.554 -0.165 0.000 2.990 155 T HA 0.236 4.585 4.350 -0.000 0.000 0.249 155 T C 1.309 175.857 174.700 -0.254 0.000 1.039 155 T CA 0.454 62.455 62.100 -0.166 0.000 1.036 155 T CB 0.729 69.541 68.868 -0.092 0.000 0.994 155 T HN 0.348 nan 8.240 nan 0.000 0.489 156 G N 1.750 110.337 108.800 -0.354 0.000 2.155 156 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 156 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 156 G C 0.272 174.943 174.900 -0.381 0.000 0.983 156 G CA 0.901 45.761 45.100 -0.400 0.000 0.676 156 G HN 1.286 nan 8.290 nan 0.000 0.528 157 T N -4.337 110.023 114.554 -0.323 0.000 2.910 157 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 157 T C 0.450 174.990 174.700 -0.266 0.000 1.050 157 T CA -0.402 61.540 62.100 -0.263 0.000 1.011 157 T CB 1.435 70.255 68.868 -0.080 0.000 1.195 157 T HN 0.300 nan 8.240 nan 0.000 0.540 158 W N 0.074 121.379 121.300 0.008 0.000 3.330 158 W HA 0.273 4.933 4.660 -0.000 0.000 0.348 158 W C 1.354 177.938 176.519 0.107 0.000 1.205 158 W CA -0.580 56.802 57.345 0.061 0.000 1.841 158 W CB 0.091 29.565 29.460 0.023 0.000 1.084 158 W HN 0.752 nan 8.180 nan 0.000 0.665 159 D N 1.031 121.564 120.400 0.222 0.000 2.172 159 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 159 D C 2.169 178.538 176.300 0.114 0.000 0.999 159 D CA 1.821 55.906 54.000 0.141 0.000 0.856 159 D CB -0.297 40.544 40.800 0.067 0.000 0.934 159 D HN 0.238 nan 8.370 nan 0.000 0.453 160 A N -0.291 122.589 122.820 0.100 0.000 2.178 160 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 160 A C 1.090 178.538 177.584 -0.227 0.000 1.157 160 A CA 0.907 52.896 52.037 -0.080 0.000 0.689 160 A CB -0.480 18.421 19.000 -0.164 0.000 0.787 160 A HN 0.295 nan 8.150 nan 0.000 0.465 161 Y N -1.224 119.133 120.300 0.095 0.000 2.481 161 Y HA 0.223 4.773 4.550 -0.000 0.000 0.247 161 Y C 1.896 177.814 175.900 0.029 0.000 1.151 161 Y CA -0.332 57.806 58.100 0.064 0.000 1.238 161 Y CB 0.320 38.831 38.460 0.086 0.000 1.179 161 Y HN 0.157 nan 8.280 nan 0.000 0.524 162 K N 0.951 121.438 120.400 0.145 0.000 2.001 162 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 162 K C 1.646 178.272 176.600 0.042 0.000 1.048 162 K CA 1.491 57.829 56.287 0.084 0.000 0.932 162 K CB -0.231 32.313 32.500 0.074 0.000 0.715 162 K HN 0.385 nan 8.250 nan 0.000 0.437 163 N N 1.572 120.286 118.700 0.023 0.000 2.585 163 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 163 N C 0.625 176.137 175.510 0.002 0.000 1.102 163 N CA 0.774 53.828 53.050 0.006 0.000 0.920 163 N CB -0.304 38.179 38.487 -0.007 0.000 0.963 163 N HN 0.151 nan 8.380 nan 0.000 0.447 164 L N 0.000 121.231 121.223 0.013 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.847 54.840 0.012 0.000 0.813 164 L CB 0.000 42.068 42.059 0.016 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502