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 131l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYSIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.728 176.300 -0.953 0.000 1.140 1 M CA 0.000 54.746 55.300 -0.923 0.000 0.988 1 M CB 0.000 31.667 32.600 -1.555 0.000 1.302 2 N N 1.940 120.170 118.700 -0.782 0.000 3.039 2 N HA 0.490 5.229 4.740 -0.002 0.000 0.257 2 N C -0.153 175.173 175.510 -0.307 0.000 1.497 2 N CA -0.751 52.055 53.050 -0.406 0.000 0.861 2 N CB 0.230 38.658 38.487 -0.099 0.000 1.479 2 N HN 0.562 nan 8.380 nan 0.000 0.547 3 I N -0.374 120.140 120.570 -0.094 0.000 2.264 3 I HA 0.022 4.191 4.170 -0.002 0.000 0.248 3 I C 1.095 177.061 176.117 -0.253 0.000 1.111 3 I CA 1.285 62.480 61.300 -0.175 0.000 1.382 3 I CB -0.684 37.177 38.000 -0.232 0.000 1.060 3 I HN 0.602 nan 8.210 nan 0.000 0.418 4 F N 0.885 120.761 119.950 -0.122 0.000 2.113 4 F HA -0.132 4.395 4.527 -0.001 0.000 0.297 4 F C 2.531 178.371 175.800 0.067 0.000 1.103 4 F CA 1.701 59.679 58.000 -0.037 0.000 1.248 4 F CB -0.693 38.255 39.000 -0.088 0.000 0.999 4 F HN 0.096 nan 8.300 nan 0.000 0.475 5 E N -0.174 120.086 120.200 0.100 0.000 2.106 5 E HA -0.247 4.102 4.350 -0.002 0.000 0.192 5 E C 2.207 178.744 176.600 -0.105 0.000 0.984 5 E CA 1.175 57.564 56.400 -0.019 0.000 0.806 5 E CB -0.252 29.356 29.700 -0.154 0.000 0.750 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.683 120.140 119.600 -0.238 0.000 2.067 6 M HA -0.187 4.292 4.480 -0.002 0.000 0.260 6 M C 2.114 178.320 176.300 -0.157 0.000 1.069 6 M CA 1.545 56.623 55.300 -0.369 0.000 1.117 6 M CB -0.030 32.293 32.600 -0.462 0.000 1.334 6 M HN 0.115 nan 8.290 nan 0.000 0.407 7 L N -0.133 121.027 121.223 -0.105 0.000 2.131 7 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 7 L C 2.623 179.436 176.870 -0.094 0.000 1.092 7 L CA 1.056 55.831 54.840 -0.108 0.000 0.759 7 L CB -0.583 41.337 42.059 -0.232 0.000 0.903 7 L HN 0.342 nan 8.230 nan 0.000 0.435 8 R N 0.685 121.161 120.500 -0.041 0.000 2.120 8 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 8 R C 1.995 178.257 176.300 -0.064 0.000 1.123 8 R CA 1.560 57.581 56.100 -0.132 0.000 0.975 8 R CB -0.405 29.867 30.300 -0.048 0.000 0.866 8 R HN 0.287 nan 8.270 nan 0.000 0.446 9 I N 0.179 120.751 120.570 0.003 0.000 2.286 9 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 9 I C 1.351 177.512 176.117 0.073 0.000 1.104 9 I CA 1.271 62.606 61.300 0.057 0.000 1.397 9 I CB -0.188 37.908 38.000 0.159 0.000 1.072 9 I HN 0.157 nan 8.210 nan 0.000 0.417 10 D N 0.426 120.889 120.400 0.105 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.002 0.000 0.203 10 D C 2.069 178.409 176.300 0.066 0.000 0.969 10 D CA 1.059 55.127 54.000 0.114 0.000 0.842 10 D CB 0.021 40.920 40.800 0.165 0.000 0.957 10 D HN 0.326 nan 8.370 nan 0.000 0.484 11 E N -0.075 120.138 120.200 0.022 0.000 2.307 11 E HA 0.213 4.563 4.350 -0.002 0.000 0.195 11 E C 1.406 177.991 176.600 -0.025 0.000 0.975 11 E CA 0.553 56.975 56.400 0.036 0.000 0.878 11 E CB 0.682 30.416 29.700 0.058 0.000 0.845 11 E HN 0.184 nan 8.360 nan 0.000 0.488 12 G N 1.670 110.426 108.800 -0.072 0.000 2.693 12 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.226 12 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.226 12 G C -0.821 174.001 174.900 -0.131 0.000 1.354 12 G CA -0.071 44.968 45.100 -0.103 0.000 0.873 12 G HN 0.229 nan 8.290 nan 0.000 0.562 13 L N -0.637 120.508 121.223 -0.129 0.000 2.470 13 L HA 0.889 5.228 4.340 -0.002 0.000 0.268 13 L C -0.266 176.538 176.870 -0.111 0.000 0.964 13 L CA -0.609 54.168 54.840 -0.104 0.000 0.839 13 L CB 1.886 43.893 42.059 -0.085 0.000 1.276 13 L HN 0.840 nan 8.230 nan 0.000 0.403 14 R N 4.747 125.198 120.500 -0.083 0.000 2.575 14 R HA 0.521 4.860 4.340 -0.002 0.000 0.293 14 R C 0.024 176.368 176.300 0.074 0.000 0.983 14 R CA -0.675 55.388 56.100 -0.062 0.000 0.887 14 R CB 1.903 32.052 30.300 -0.252 0.000 1.184 14 R HN 0.747 nan 8.270 nan 0.000 0.445 15 L N 2.148 123.407 121.223 0.060 0.000 2.592 15 L HA 0.165 4.504 4.340 -0.002 0.000 0.227 15 L C 0.281 177.210 176.870 0.098 0.000 1.127 15 L CA 0.562 55.447 54.840 0.075 0.000 0.884 15 L CB -0.261 41.823 42.059 0.042 0.000 1.065 15 L HN 0.366 nan 8.230 nan 0.000 0.457 16 K N 0.387 120.865 120.400 0.130 0.000 2.340 16 K HA 0.500 4.819 4.320 -0.002 0.000 0.244 16 K C -0.393 176.336 176.600 0.215 0.000 0.973 16 K CA -1.042 55.324 56.287 0.132 0.000 0.828 16 K CB 2.273 34.833 32.500 0.100 0.000 1.226 16 K HN -0.172 nan 8.250 nan 0.000 0.437 17 I N 2.484 123.146 120.570 0.153 0.000 2.919 17 I HA -0.151 4.018 4.170 -0.002 0.000 0.303 17 I C -0.328 175.942 176.117 0.254 0.000 1.221 17 I CA 0.499 61.888 61.300 0.148 0.000 1.444 17 I CB -0.418 37.614 38.000 0.054 0.000 1.331 17 I HN 0.601 nan 8.210 nan 0.000 0.572 18 Y N 4.431 124.840 120.300 0.181 0.000 2.609 18 Y HA 0.601 5.150 4.550 -0.002 0.000 0.342 18 Y C -0.991 174.998 175.900 0.148 0.000 1.058 18 Y CA -1.630 56.560 58.100 0.151 0.000 1.055 18 Y CB 0.853 39.366 38.460 0.087 0.000 1.292 18 Y HN 0.261 nan 8.280 nan 0.000 0.476 19 K N 2.725 123.209 120.400 0.139 0.000 2.201 19 K HA 0.164 4.483 4.320 -0.002 0.000 0.278 19 K C -0.672 175.976 176.600 0.080 0.000 1.027 19 K CA -0.637 55.611 56.287 -0.067 0.000 0.909 19 K CB 0.851 33.256 32.500 -0.159 0.000 1.062 19 K HN 0.880 nan 8.250 nan 0.000 0.465 20 D N 0.917 121.304 120.400 -0.023 0.000 2.376 20 D HA -0.078 4.561 4.640 -0.002 0.000 0.268 20 D C 1.230 177.550 176.300 0.034 0.000 1.252 20 D CA -0.138 53.934 54.000 0.120 0.000 1.041 20 D CB -0.176 40.692 40.800 0.113 0.000 1.109 20 D HN 0.554 nan 8.370 nan 0.000 0.552 21 T N -2.946 111.640 114.554 0.052 0.000 2.849 21 T HA -0.155 4.194 4.350 -0.002 0.000 0.270 21 T C 1.067 175.718 174.700 -0.081 0.000 1.066 21 T CA 1.019 63.121 62.100 0.004 0.000 1.130 21 T CB -0.265 68.626 68.868 0.037 0.000 0.864 21 T HN 0.391 nan 8.240 nan 0.000 0.481 22 E N 0.916 121.014 120.200 -0.171 0.000 2.479 22 E HA 0.253 4.602 4.350 -0.002 0.000 0.193 22 E C 1.554 177.769 176.600 -0.640 0.000 1.049 22 E CA 0.517 56.687 56.400 -0.384 0.000 0.870 22 E CB 0.075 29.487 29.700 -0.481 0.000 0.944 22 E HN 0.748 nan 8.360 nan 0.000 0.492 23 G N 1.347 109.883 108.800 -0.440 0.000 2.137 23 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.237 23 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.237 23 G C -0.319 174.298 174.900 -0.471 0.000 1.002 23 G CA 0.135 44.997 45.100 -0.397 0.000 0.702 23 G HN 0.142 nan 8.290 nan 0.000 0.515 24 Y N -0.980 119.201 120.300 -0.198 0.000 2.453 24 Y HA 0.659 5.208 4.550 -0.002 0.000 0.326 24 Y C 0.692 176.413 175.900 -0.299 0.000 1.186 24 Y CA -2.121 55.828 58.100 -0.252 0.000 1.200 24 Y CB 0.568 38.955 38.460 -0.122 0.000 1.247 24 Y HN 0.144 nan 8.280 nan 0.000 0.482 25 Y N 0.943 121.297 120.300 0.091 0.000 2.544 25 Y HA 0.287 4.836 4.550 -0.002 0.000 0.330 25 Y C 0.556 176.360 175.900 -0.160 0.000 1.136 25 Y CA 0.415 58.477 58.100 -0.062 0.000 1.417 25 Y CB 0.243 38.687 38.460 -0.027 0.000 1.229 25 Y HN 0.487 nan 8.280 nan 0.000 0.532 26 S N 3.013 118.589 115.700 -0.206 0.000 2.720 26 S HA 0.764 5.233 4.470 -0.002 0.000 0.287 26 S C -1.327 173.029 174.600 -0.407 0.000 1.168 26 S CA -0.797 57.180 58.200 -0.371 0.000 0.832 26 S CB 2.302 65.099 63.200 -0.672 0.000 1.166 26 S HN 0.551 nan 8.310 nan 0.000 0.493 27 I N -0.492 120.028 120.570 -0.083 0.000 3.066 27 I HA 0.591 4.760 4.170 -0.002 0.000 0.307 27 I C 0.468 176.812 176.117 0.378 0.000 1.366 27 I CA 0.440 61.859 61.300 0.200 0.000 0.972 27 I CB 1.556 39.649 38.000 0.154 0.000 1.307 27 I HN 0.909 nan 8.210 nan 0.000 0.470 28 G N 4.223 113.235 108.800 0.352 0.000 2.591 28 G HA2 -0.299 3.661 3.960 -0.002 0.000 0.298 28 G HA3 -0.299 3.661 3.960 -0.002 0.000 0.298 28 G C -0.044 174.971 174.900 0.191 0.000 1.195 28 G CA 0.491 45.722 45.100 0.218 0.000 0.989 28 G HN 0.727 nan 8.290 nan 0.000 0.551 29 I N 2.729 123.374 120.570 0.125 0.000 2.325 29 I HA 0.480 4.649 4.170 -0.002 0.000 0.285 29 I C 1.361 177.629 176.117 0.252 0.000 1.128 29 I CA 0.817 62.109 61.300 -0.014 0.000 1.261 29 I CB 0.260 37.930 38.000 -0.549 0.000 1.529 29 I HN 1.732 nan 8.210 nan 0.000 0.557 30 G N 2.748 111.762 108.800 0.357 0.000 2.221 30 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.265 30 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.265 30 G C 0.095 175.176 174.900 0.302 0.000 1.041 30 G CA -0.038 45.314 45.100 0.420 0.000 0.807 30 G HN 0.724 nan 8.290 nan 0.000 0.502 31 H N -0.392 118.791 119.070 0.190 0.000 2.761 31 H HA 0.550 5.105 4.556 -0.002 0.000 0.284 31 H C 0.581 175.913 175.328 0.007 0.000 1.105 31 H CA -0.854 55.241 56.048 0.078 0.000 1.352 31 H CB 0.573 30.400 29.762 0.107 0.000 1.423 31 H HN 0.354 nan 8.280 nan 0.000 0.464 32 L N 5.682 126.637 121.223 -0.447 0.000 2.455 32 L HA 0.083 4.422 4.340 -0.002 0.000 0.272 32 L C -0.181 176.498 176.870 -0.317 0.000 1.174 32 L CA 0.472 55.134 54.840 -0.296 0.000 0.869 32 L CB 0.284 42.198 42.059 -0.242 0.000 1.130 32 L HN 0.870 nan 8.230 nan 0.000 0.474 33 L N 2.747 123.905 121.223 -0.108 0.000 2.262 33 L HA 0.264 4.603 4.340 -0.002 0.000 0.197 33 L C 0.738 177.582 176.870 -0.044 0.000 1.073 33 L CA 0.628 55.453 54.840 -0.024 0.000 0.800 33 L CB -0.039 42.052 42.059 0.053 0.000 0.987 33 L HN 0.752 nan 8.230 nan 0.000 0.470 34 T N -1.611 112.931 114.554 -0.021 0.000 2.942 34 T HA 0.240 4.589 4.350 -0.002 0.000 0.327 34 T C -0.246 174.399 174.700 -0.092 0.000 1.360 34 T CA -0.635 61.440 62.100 -0.042 0.000 1.055 34 T CB 1.640 70.520 68.868 0.021 0.000 1.261 34 T HN 0.012 nan 8.240 nan 0.000 0.485 35 K N 1.174 121.433 120.400 -0.236 0.000 2.379 35 K HA 0.165 4.484 4.320 -0.002 0.000 0.194 35 K C 1.022 177.575 176.600 -0.079 0.000 1.031 35 K CA -0.025 55.987 56.287 -0.459 0.000 1.037 35 K CB 0.351 32.439 32.500 -0.687 0.000 0.824 35 K HN 0.540 nan 8.250 nan 0.000 0.516 36 S N 2.429 118.134 115.700 0.009 0.000 2.564 36 S HA 0.130 4.599 4.470 -0.002 0.000 0.278 36 S C -1.923 172.792 174.600 0.192 0.000 1.333 36 S CA -1.194 57.053 58.200 0.079 0.000 1.048 36 S CB 0.790 64.020 63.200 0.051 0.000 0.900 36 S HN -0.061 nan 8.310 nan 0.000 0.505 37 P HA 0.164 nan 4.420 nan 0.000 0.255 37 P C -0.279 177.188 177.300 0.279 0.000 1.357 37 P CA 0.011 63.239 63.100 0.213 0.000 0.839 37 P CB -0.160 31.612 31.700 0.121 0.000 1.356 38 S N 0.507 116.352 115.700 0.240 0.000 2.530 38 S HA 0.277 4.746 4.470 -0.002 0.000 0.322 38 S C 0.797 175.368 174.600 -0.049 0.000 1.085 38 S CA -0.744 57.524 58.200 0.114 0.000 1.096 38 S CB 0.664 63.897 63.200 0.056 0.000 0.988 38 S HN -0.055 nan 8.310 nan 0.000 0.466 39 L N 5.727 126.837 121.223 -0.189 0.000 2.191 39 L HA 0.023 4.362 4.340 -0.002 0.000 0.212 39 L C 1.755 178.447 176.870 -0.297 0.000 1.103 39 L CA 1.827 56.362 54.840 -0.507 0.000 0.769 39 L CB -0.446 41.411 42.059 -0.337 0.000 0.908 39 L HN 0.706 nan 8.230 nan 0.000 0.438 40 N N 0.132 118.741 118.700 -0.151 0.000 2.250 40 N HA -0.064 4.675 4.740 -0.002 0.000 0.181 40 N C 1.848 177.304 175.510 -0.090 0.000 1.017 40 N CA 1.270 54.261 53.050 -0.100 0.000 0.866 40 N CB -0.231 38.224 38.487 -0.054 0.000 0.985 40 N HN 0.514 nan 8.380 nan 0.000 0.429 41 A N 1.357 124.131 122.820 -0.076 0.000 1.972 41 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 41 A C 2.387 179.928 177.584 -0.071 0.000 1.169 41 A CA 1.716 53.724 52.037 -0.048 0.000 0.635 41 A CB -0.533 18.459 19.000 -0.013 0.000 0.810 41 A HN 0.323 nan 8.150 nan 0.000 0.446 42 A N -0.046 122.683 122.820 -0.152 0.000 1.873 42 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 42 A C 2.096 179.610 177.584 -0.117 0.000 1.186 42 A CA 1.750 53.684 52.037 -0.172 0.000 0.616 42 A CB -0.426 18.305 19.000 -0.448 0.000 0.823 42 A HN 0.517 nan 8.150 nan 0.000 0.442 43 K N -0.236 120.084 120.400 -0.133 0.000 2.097 43 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 43 K C 2.438 179.010 176.600 -0.046 0.000 1.049 43 K CA 1.382 57.620 56.287 -0.081 0.000 0.933 43 K CB -0.211 32.240 32.500 -0.080 0.000 0.717 43 K HN 0.467 nan 8.250 nan 0.000 0.442 44 S N 0.951 116.624 115.700 -0.045 0.000 2.356 44 S HA -0.168 4.301 4.470 -0.002 0.000 0.223 44 S C 1.852 176.444 174.600 -0.014 0.000 1.032 44 S CA 1.231 59.416 58.200 -0.026 0.000 1.005 44 S CB -0.095 63.091 63.200 -0.024 0.000 0.867 44 S HN 0.192 nan 8.310 nan 0.000 0.449 45 E N 0.815 121.008 120.200 -0.012 0.000 2.106 45 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 45 E C 2.090 178.704 176.600 0.023 0.000 0.984 45 E CA 0.841 57.246 56.400 0.009 0.000 0.806 45 E CB -0.648 29.060 29.700 0.013 0.000 0.750 45 E HN 0.504 nan 8.360 nan 0.000 0.458 46 L N 1.919 123.150 121.223 0.012 0.000 1.994 46 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 46 L C 1.555 178.429 176.870 0.006 0.000 1.071 46 L CA 1.982 56.832 54.840 0.017 0.000 0.745 46 L CB -0.483 41.581 42.059 0.008 0.000 0.892 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.439 119.960 120.400 -0.002 0.000 2.144 47 D HA -0.222 4.417 4.640 -0.002 0.000 0.199 47 D C 2.111 178.410 176.300 -0.001 0.000 0.984 47 D CA 1.374 55.372 54.000 -0.003 0.000 0.834 47 D CB -0.101 40.694 40.800 -0.007 0.000 0.955 47 D HN 0.431 nan 8.370 nan 0.000 0.465 48 K N 0.814 121.215 120.400 0.002 0.000 2.057 48 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 48 K C 1.936 178.539 176.600 0.006 0.000 1.049 48 K CA 1.365 57.654 56.287 0.004 0.000 0.931 48 K CB -0.016 32.488 32.500 0.007 0.000 0.714 48 K HN 0.026 nan 8.250 nan 0.000 0.440 49 A N 0.727 123.552 122.820 0.009 0.000 1.968 49 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 49 A C 1.896 179.467 177.584 -0.022 0.000 1.169 49 A CA 0.957 52.993 52.037 -0.002 0.000 0.638 49 A CB -0.228 18.775 19.000 0.005 0.000 0.812 49 A HN 0.303 nan 8.150 nan 0.000 0.446 50 I N -1.242 119.317 120.570 -0.018 0.000 3.035 50 I HA 0.110 4.279 4.170 -0.002 0.000 0.271 50 I C 1.694 177.805 176.117 -0.008 0.000 1.190 50 I CA 1.274 62.564 61.300 -0.017 0.000 1.472 50 I CB -1.490 36.503 38.000 -0.011 0.000 1.116 50 I HN 0.487 nan 8.210 nan 0.000 0.443 51 G N 3.234 112.030 108.800 -0.006 0.000 2.212 51 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.255 51 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.255 51 G C 0.314 175.213 174.900 -0.003 0.000 1.062 51 G CA 0.539 45.637 45.100 -0.003 0.000 0.815 51 G HN 0.639 nan 8.290 nan 0.000 0.497 52 R N -2.107 118.391 120.500 -0.003 0.000 2.712 52 R HA 0.424 4.763 4.340 -0.002 0.000 0.272 52 R C -1.293 175.006 176.300 -0.003 0.000 1.032 52 R CA -0.981 55.118 56.100 -0.002 0.000 0.874 52 R CB 0.170 30.469 30.300 -0.001 0.000 1.256 52 R HN 0.004 nan 8.270 nan 0.000 0.468 53 N N 0.948 119.647 118.700 -0.003 0.000 2.415 53 N HA 0.055 4.794 4.740 -0.002 0.000 0.250 53 N C 0.643 176.151 175.510 -0.002 0.000 1.127 53 N CA 0.381 53.428 53.050 -0.004 0.000 0.945 53 N CB 1.439 39.924 38.487 -0.004 0.000 1.196 53 N HN 0.667 nan 8.380 nan 0.000 0.499 54 T N -0.445 114.108 114.554 -0.003 0.000 3.035 54 T HA 0.010 4.359 4.350 -0.002 0.000 0.259 54 T C 0.909 175.610 174.700 0.001 0.000 1.078 54 T CA 0.048 62.148 62.100 0.001 0.000 1.132 54 T CB -0.108 68.763 68.868 0.003 0.000 0.900 54 T HN 0.483 nan 8.240 nan 0.000 0.480 55 N N 1.058 119.755 118.700 -0.005 0.000 2.735 55 N HA -0.160 4.579 4.740 -0.002 0.000 0.248 55 N C 0.953 176.460 175.510 -0.004 0.000 1.083 55 N CA 1.414 54.460 53.050 -0.007 0.000 0.703 55 N CB -1.583 36.902 38.487 -0.003 0.000 1.005 55 N HN 1.133 nan 8.380 nan 0.000 0.550 56 G N -2.994 105.803 108.800 -0.005 0.000 2.179 56 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 56 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 56 G C -0.088 174.827 174.900 0.026 0.000 0.977 56 G CA 0.439 45.541 45.100 0.002 0.000 0.641 56 G HN 0.972 nan 8.290 nan 0.000 0.533 57 V N 1.724 121.652 119.914 0.024 0.000 2.638 57 V HA 0.780 4.899 4.120 -0.002 0.000 0.306 57 V C 0.408 176.519 176.094 0.028 0.000 1.052 57 V CA -0.438 61.882 62.300 0.033 0.000 0.885 57 V CB 1.829 33.669 31.823 0.027 0.000 0.999 57 V HN 0.757 nan 8.190 nan 0.000 0.424 58 I N 0.948 121.540 120.570 0.036 0.000 3.108 58 I HA 0.913 5.082 4.170 -0.002 0.000 0.312 58 I C 0.321 176.455 176.117 0.027 0.000 1.095 58 I CA -0.592 60.725 61.300 0.029 0.000 1.000 58 I CB 2.521 40.540 38.000 0.031 0.000 1.229 58 I HN 0.659 nan 8.210 nan 0.000 0.454 59 T N -0.906 113.661 114.554 0.022 0.000 2.862 59 T HA 0.318 4.667 4.350 -0.002 0.000 0.276 59 T C 0.806 175.520 174.700 0.024 0.000 0.974 59 T CA -0.407 61.705 62.100 0.019 0.000 0.966 59 T CB 1.626 70.502 68.868 0.014 0.000 1.072 59 T HN 0.887 nan 8.240 nan 0.000 0.538 60 K N 0.159 120.570 120.400 0.020 0.000 2.063 60 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 60 K C 1.854 178.472 176.600 0.029 0.000 1.048 60 K CA 1.926 58.226 56.287 0.021 0.000 0.928 60 K CB -0.350 32.157 32.500 0.013 0.000 0.713 60 K HN 0.631 nan 8.250 nan 0.000 0.442 61 D N 0.452 120.866 120.400 0.023 0.000 2.092 61 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 61 D C 1.795 178.114 176.300 0.032 0.000 0.994 61 D CA 1.455 55.469 54.000 0.024 0.000 0.828 61 D CB 0.019 40.827 40.800 0.013 0.000 0.963 61 D HN 0.387 nan 8.370 nan 0.000 0.450 62 E N 0.592 120.808 120.200 0.026 0.000 2.058 62 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 62 E C 2.135 178.756 176.600 0.036 0.000 0.997 62 E CA 0.988 57.401 56.400 0.022 0.000 0.801 62 E CB -0.052 29.657 29.700 0.015 0.000 0.746 62 E HN 0.184 nan 8.360 nan 0.000 0.450 63 A N 1.236 124.086 122.820 0.050 0.000 1.902 63 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 63 A C 1.900 179.564 177.584 0.133 0.000 1.181 63 A CA 1.633 53.716 52.037 0.077 0.000 0.623 63 A CB -0.432 18.609 19.000 0.067 0.000 0.818 63 A HN 0.171 nan 8.150 nan 0.000 0.443 64 E N -0.648 119.629 120.200 0.129 0.000 2.204 64 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 64 E C 2.023 178.739 176.600 0.194 0.000 0.989 64 E CA 1.205 57.729 56.400 0.207 0.000 0.824 64 E CB -0.069 29.716 29.700 0.142 0.000 0.756 64 E HN 0.665 nan 8.360 nan 0.000 0.477 65 K N 0.881 121.347 120.400 0.110 0.000 2.057 65 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 65 K C 1.992 178.650 176.600 0.097 0.000 1.050 65 K CA 0.798 57.133 56.287 0.079 0.000 0.935 65 K CB 0.030 32.551 32.500 0.036 0.000 0.715 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.186 121.457 121.223 0.079 0.000 2.083 66 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 66 L C 2.367 179.383 176.870 0.242 0.000 1.083 66 L CA 0.926 55.785 54.840 0.032 0.000 0.752 66 L CB -0.523 41.439 42.059 -0.162 0.000 0.899 66 L HN 0.204 nan 8.230 nan 0.000 0.433 67 F N 1.530 121.572 119.950 0.154 0.000 2.069 67 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 67 F C 2.487 178.478 175.800 0.318 0.000 1.113 67 F CA 1.580 59.745 58.000 0.276 0.000 1.214 67 F CB -0.565 38.587 39.000 0.254 0.000 0.978 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.513 119.338 118.700 0.209 0.000 2.104 68 N HA -0.219 4.520 4.740 -0.002 0.000 0.190 68 N C 1.843 177.429 175.510 0.127 0.000 1.024 68 N CA 1.805 54.943 53.050 0.147 0.000 0.853 68 N CB -0.574 37.954 38.487 0.069 0.000 1.008 68 N HN 0.550 nan 8.380 nan 0.000 0.424 69 Q N 0.396 120.269 119.800 0.122 0.000 2.084 69 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 69 Q C 1.148 177.219 176.000 0.119 0.000 0.978 69 Q CA 1.119 56.981 55.803 0.099 0.000 0.844 69 Q CB -0.037 28.748 28.738 0.079 0.000 0.898 69 Q HN 0.354 nan 8.270 nan 0.000 0.426 70 D N -0.016 120.500 120.400 0.192 0.000 2.144 70 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 70 D C 1.994 178.422 176.300 0.214 0.000 0.978 70 D CA 0.823 54.953 54.000 0.217 0.000 0.833 70 D CB -0.054 40.943 40.800 0.328 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.470 71 V N 1.053 121.046 119.914 0.131 0.000 2.358 71 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 71 V C 2.133 178.209 176.094 -0.031 0.000 1.047 71 V CA 1.756 64.022 62.300 -0.056 0.000 1.035 71 V CB -0.454 31.023 31.823 -0.577 0.000 0.658 71 V HN 0.081 nan 8.190 nan 0.000 0.452 72 D N 0.407 120.816 120.400 0.015 0.000 2.104 72 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 72 D C 2.131 178.434 176.300 0.006 0.000 0.994 72 D CA 1.655 55.667 54.000 0.019 0.000 0.830 72 D CB -0.172 40.655 40.800 0.044 0.000 0.959 72 D HN 0.363 nan 8.370 nan 0.000 0.452 73 A N 0.380 123.213 122.820 0.021 0.000 1.902 73 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 73 A C 2.363 179.941 177.584 -0.009 0.000 1.181 73 A CA 2.296 54.337 52.037 0.006 0.000 0.623 73 A CB -1.107 17.902 19.000 0.014 0.000 0.818 73 A HN 0.342 nan 8.150 nan 0.000 0.443 74 A N -0.531 122.296 122.820 0.012 0.000 1.877 74 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 74 A C 2.232 179.787 177.584 -0.049 0.000 1.186 74 A CA 1.827 53.868 52.037 0.007 0.000 0.620 74 A CB -1.050 18.003 19.000 0.088 0.000 0.822 74 A HN 0.422 nan 8.150 nan 0.000 0.443 75 V N -0.118 119.755 119.914 -0.069 0.000 2.332 75 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 75 V C 2.661 178.651 176.094 -0.172 0.000 1.055 75 V CA 2.446 64.656 62.300 -0.150 0.000 1.038 75 V CB -0.827 30.930 31.823 -0.110 0.000 0.651 75 V HN 0.527 nan 8.190 nan 0.000 0.450 76 R N 0.064 120.505 120.500 -0.098 0.000 2.115 76 R HA -0.023 4.316 4.340 -0.002 0.000 0.226 76 R C 2.425 178.675 176.300 -0.083 0.000 1.100 76 R CA 1.194 57.244 56.100 -0.084 0.000 0.980 76 R CB -0.717 29.556 30.300 -0.045 0.000 0.875 76 R HN 0.587 nan 8.270 nan 0.000 0.445 77 G N 0.693 109.449 108.800 -0.073 0.000 2.408 77 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 77 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 77 G C 1.395 176.247 174.900 -0.081 0.000 1.150 77 G CA 0.458 45.521 45.100 -0.062 0.000 0.776 77 G HN 0.158 nan 8.290 nan 0.000 0.542 78 I N 0.464 120.960 120.570 -0.124 0.000 2.226 78 I HA -0.136 4.033 4.170 -0.002 0.000 0.245 78 I C 2.596 178.619 176.117 -0.157 0.000 1.100 78 I CA 0.769 61.978 61.300 -0.152 0.000 1.374 78 I CB -0.126 37.708 38.000 -0.276 0.000 1.057 78 I HN 0.114 nan 8.210 nan 0.000 0.413 79 L N -0.231 120.874 121.223 -0.196 0.000 2.201 79 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 79 L C 2.441 179.268 176.870 -0.071 0.000 1.105 79 L CA 0.738 55.492 54.840 -0.143 0.000 0.775 79 L CB -0.431 41.544 42.059 -0.141 0.000 0.913 79 L HN 0.155 nan 8.230 nan 0.000 0.440 80 R N -0.056 120.406 120.500 -0.063 0.000 2.246 80 R HA 0.084 4.423 4.340 -0.002 0.000 0.199 80 R C 0.751 177.035 176.300 -0.027 0.000 0.984 80 R CA 0.121 56.198 56.100 -0.038 0.000 1.015 80 R CB -0.477 29.802 30.300 -0.036 0.000 0.930 80 R HN 0.188 nan 8.270 nan 0.000 0.475 81 N N 0.390 119.072 118.700 -0.030 0.000 2.422 81 N HA 0.064 4.803 4.740 -0.002 0.000 0.264 81 N C 0.485 175.992 175.510 -0.005 0.000 1.063 81 N CA 0.416 53.457 53.050 -0.016 0.000 0.959 81 N CB 1.627 40.104 38.487 -0.017 0.000 1.087 81 N HN 0.079 nan 8.380 nan 0.000 0.483 82 A N 4.486 127.305 122.820 -0.000 0.000 2.024 82 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 82 A C 1.973 179.564 177.584 0.012 0.000 1.164 82 A CA 1.530 53.571 52.037 0.006 0.000 0.643 82 A CB -0.044 18.959 19.000 0.004 0.000 0.806 82 A HN 0.736 nan 8.150 nan 0.000 0.451 83 K N -0.951 119.456 120.400 0.013 0.000 2.262 83 K HA 0.286 4.605 4.320 -0.002 0.000 0.200 83 K C 1.643 178.260 176.600 0.029 0.000 1.049 83 K CA 0.455 56.754 56.287 0.019 0.000 0.979 83 K CB -0.041 32.471 32.500 0.020 0.000 0.773 83 K HN 0.484 nan 8.250 nan 0.000 0.474 84 L N 0.085 121.324 121.223 0.027 0.000 2.168 84 L HA 0.047 4.386 4.340 -0.002 0.000 0.203 84 L C 2.282 179.196 176.870 0.073 0.000 1.078 84 L CA 0.642 55.508 54.840 0.044 0.000 0.780 84 L CB -0.296 41.775 42.059 0.021 0.000 0.939 84 L HN 0.055 nan 8.230 nan 0.000 0.451 85 K N 0.969 121.395 120.400 0.045 0.000 2.034 85 K HA -0.189 4.130 4.320 -0.002 0.000 0.214 85 K C -0.583 176.089 176.600 0.120 0.000 1.051 85 K CA 2.000 58.328 56.287 0.067 0.000 0.931 85 K CB -0.849 31.668 32.500 0.028 0.000 0.715 85 K HN 0.165 nan 8.250 nan 0.000 0.446 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.405 178.755 177.300 0.084 0.000 1.149 86 P CA 1.033 64.176 63.100 0.071 0.000 0.817 86 P CB -0.001 31.724 31.700 0.042 0.000 0.785 87 V N -1.025 118.947 119.914 0.096 0.000 2.307 87 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 87 V C 2.565 178.744 176.094 0.142 0.000 1.045 87 V CA 1.599 63.958 62.300 0.098 0.000 1.024 87 V CB -1.576 30.296 31.823 0.083 0.000 0.651 87 V HN -0.028 nan 8.190 nan 0.000 0.449 88 Y N 1.470 121.800 120.300 0.049 0.000 2.128 88 Y HA -0.260 4.289 4.550 -0.003 0.000 0.284 88 Y C 2.384 178.315 175.900 0.052 0.000 1.154 88 Y CA 2.092 60.225 58.100 0.056 0.000 1.149 88 Y CB -0.257 38.227 38.460 0.040 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.863 119.655 120.400 0.196 0.000 2.178 89 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 89 D C 2.386 178.705 176.300 0.032 0.000 0.980 89 D CA 1.562 55.628 54.000 0.109 0.000 0.842 89 D CB -0.401 40.469 40.800 0.116 0.000 0.948 89 D HN 0.491 nan 8.370 nan 0.000 0.472 90 S N -0.616 115.108 115.700 0.040 0.000 2.461 90 S HA 0.001 4.470 4.470 -0.002 0.000 0.228 90 S C 1.089 175.716 174.600 0.045 0.000 1.005 90 S CA -0.011 58.212 58.200 0.037 0.000 0.942 90 S CB -0.151 63.074 63.200 0.042 0.000 0.776 90 S HN 0.094 nan 8.310 nan 0.000 0.514 91 L N 2.729 123.956 121.223 0.008 0.000 2.439 91 L HA 0.367 4.706 4.340 -0.002 0.000 0.259 91 L C 0.592 177.426 176.870 -0.059 0.000 1.129 91 L CA -0.931 53.923 54.840 0.023 0.000 0.803 91 L CB 0.378 42.428 42.059 -0.015 0.000 1.161 91 L HN 0.378 nan 8.230 nan 0.000 0.462 92 D N 0.619 120.988 120.400 -0.050 0.000 2.377 92 D HA 0.099 4.738 4.640 -0.002 0.000 0.245 92 D C 0.708 176.913 176.300 -0.158 0.000 1.196 92 D CA -0.118 53.825 54.000 -0.095 0.000 0.962 92 D CB 1.507 42.247 40.800 -0.100 0.000 1.127 92 D HN 0.570 nan 8.370 nan 0.000 0.471 93 A N 1.048 123.789 122.820 -0.131 0.000 1.908 93 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 93 A C 2.375 179.857 177.584 -0.171 0.000 1.181 93 A CA 1.611 53.577 52.037 -0.118 0.000 0.627 93 A CB -0.914 18.067 19.000 -0.032 0.000 0.818 93 A HN 0.455 nan 8.150 nan 0.000 0.445 94 V N -0.068 119.674 119.914 -0.285 0.000 2.295 94 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 94 V C 2.600 178.367 176.094 -0.546 0.000 1.049 94 V CA 2.266 64.211 62.300 -0.592 0.000 1.024 94 V CB -0.803 30.543 31.823 -0.795 0.000 0.648 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 R N -0.496 119.771 120.500 -0.388 0.000 2.148 95 R HA -0.043 4.296 4.340 -0.002 0.000 0.223 95 R C 2.502 178.694 176.300 -0.179 0.000 1.088 95 R CA 0.849 56.778 56.100 -0.287 0.000 0.985 95 R CB -0.265 29.953 30.300 -0.137 0.000 0.880 95 R HN 0.468 nan 8.270 nan 0.000 0.451 96 R N 0.432 120.806 120.500 -0.209 0.000 2.081 96 R HA -0.073 4.266 4.340 -0.002 0.000 0.235 96 R C 2.302 178.568 176.300 -0.056 0.000 1.131 96 R CA 1.421 57.390 56.100 -0.218 0.000 0.960 96 R CB -0.303 29.705 30.300 -0.488 0.000 0.856 96 R HN 0.181 nan 8.270 nan 0.000 0.436 97 A N 1.014 123.773 122.820 -0.101 0.000 1.933 97 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 97 A C 2.312 179.819 177.584 -0.129 0.000 1.175 97 A CA 1.712 53.724 52.037 -0.042 0.000 0.628 97 A CB -0.591 18.467 19.000 0.097 0.000 0.814 97 A HN 0.414 nan 8.150 nan 0.000 0.444 98 A N -0.790 121.830 122.820 -0.332 0.000 1.969 98 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 98 A C 2.089 179.485 177.584 -0.314 0.000 1.169 98 A CA 1.628 53.334 52.037 -0.552 0.000 0.635 98 A CB -0.458 17.717 19.000 -1.376 0.000 0.810 98 A HN 0.618 nan 8.150 nan 0.000 0.445 99 L N -0.154 121.046 121.223 -0.039 0.000 2.072 99 L HA 0.017 4.356 4.340 -0.002 0.000 0.205 99 L C 2.155 179.097 176.870 0.120 0.000 1.079 99 L CA 1.454 56.428 54.840 0.224 0.000 0.752 99 L CB -0.397 41.863 42.059 0.334 0.000 0.906 99 L HN 0.413 nan 8.230 nan 0.000 0.436 100 I N -0.120 120.515 120.570 0.108 0.000 2.208 100 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 100 I C 2.372 178.529 176.117 0.066 0.000 1.097 100 I CA 1.425 62.773 61.300 0.080 0.000 1.363 100 I CB -0.652 37.384 38.000 0.060 0.000 1.051 100 I HN 0.435 nan 8.210 nan 0.000 0.413 101 N N 1.391 120.105 118.700 0.023 0.000 2.069 101 N HA -0.206 4.534 4.740 -0.002 0.000 0.191 101 N C 1.945 177.526 175.510 0.118 0.000 1.031 101 N CA 1.821 54.902 53.050 0.051 0.000 0.852 101 N CB -0.116 38.389 38.487 0.030 0.000 1.018 101 N HN 0.296 nan 8.380 nan 0.000 0.423 102 M N -0.163 119.458 119.600 0.035 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 102 M C 2.198 178.464 176.300 -0.056 0.000 1.065 102 M CA 1.078 56.319 55.300 -0.099 0.000 1.114 102 M CB -0.137 32.285 32.600 -0.297 0.000 1.361 102 M HN -0.052 nan 8.290 nan 0.000 0.408 103 V N -0.255 119.663 119.914 0.006 0.000 2.427 103 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 103 V C 2.077 178.219 176.094 0.080 0.000 1.051 103 V CA 1.688 63.996 62.300 0.014 0.000 1.048 103 V CB -0.733 31.100 31.823 0.016 0.000 0.666 103 V HN 0.378 nan 8.190 nan 0.000 0.456 104 F N 0.723 120.668 119.950 -0.009 0.000 2.134 104 F HA -0.237 4.288 4.527 -0.002 0.000 0.299 104 F C 2.564 178.392 175.800 0.047 0.000 1.097 104 F CA 2.384 60.401 58.000 0.028 0.000 1.264 104 F CB -0.145 38.888 39.000 0.055 0.000 1.001 104 F HN 0.143 nan 8.300 nan 0.000 0.479 105 Q N 0.132 120.127 119.800 0.326 0.000 2.049 105 Q HA -0.190 4.149 4.340 -0.002 0.000 0.198 105 Q C 2.089 178.148 176.000 0.097 0.000 0.971 105 Q CA 1.985 57.934 55.803 0.243 0.000 0.833 105 Q CB -0.154 28.764 28.738 0.299 0.000 0.896 105 Q HN 0.627 nan 8.270 nan 0.000 0.434 106 M N -2.050 117.569 119.600 0.031 0.000 2.337 106 M HA 0.364 4.843 4.480 -0.002 0.000 0.256 106 M C 0.289 176.582 176.300 -0.013 0.000 1.075 106 M CA 0.773 56.078 55.300 0.009 0.000 1.024 106 M CB 1.356 33.943 32.600 -0.021 0.000 1.429 106 M HN 0.140 nan 8.290 nan 0.000 0.497 107 G N 1.948 110.729 108.800 -0.033 0.000 2.692 107 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 107 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 107 G C -0.151 174.731 174.900 -0.030 0.000 1.243 107 G CA 0.024 45.101 45.100 -0.038 0.000 0.782 107 G HN 0.535 nan 8.290 nan 0.000 0.625 108 E N -0.357 119.826 120.200 -0.028 0.000 2.077 108 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 108 E C 2.419 179.016 176.600 -0.005 0.000 0.989 108 E CA 1.989 58.376 56.400 -0.021 0.000 0.800 108 E CB -0.117 29.568 29.700 -0.025 0.000 0.746 108 E HN 0.610 nan 8.360 nan 0.000 0.452 109 T N -0.272 114.282 114.554 0.000 0.000 2.777 109 T HA -0.064 4.285 4.350 -0.002 0.000 0.266 109 T C 1.718 176.444 174.700 0.043 0.000 1.040 109 T CA 1.082 63.191 62.100 0.016 0.000 1.141 109 T CB -0.509 68.364 68.868 0.009 0.000 0.868 109 T HN 0.378 nan 8.240 nan 0.000 0.444 110 G N 1.147 109.975 108.800 0.047 0.000 2.440 110 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.218 110 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.218 110 G C 1.673 176.669 174.900 0.160 0.000 1.154 110 G CA 0.978 46.138 45.100 0.099 0.000 0.767 110 G HN 0.442 nan 8.290 nan 0.000 0.552 111 V N 1.452 121.389 119.914 0.038 0.000 2.379 111 V HA -0.025 4.094 4.120 -0.002 0.000 0.245 111 V C 3.275 179.431 176.094 0.103 0.000 1.044 111 V CA 1.681 63.965 62.300 -0.027 0.000 1.036 111 V CB -0.809 30.914 31.823 -0.167 0.000 0.664 111 V HN 0.448 nan 8.190 nan 0.000 0.453 112 A N 0.751 123.613 122.820 0.070 0.000 2.131 112 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 112 A C 2.301 179.941 177.584 0.093 0.000 1.158 112 A CA 1.720 53.796 52.037 0.065 0.000 0.665 112 A CB -0.970 18.050 19.000 0.035 0.000 0.795 112 A HN 0.553 nan 8.150 nan 0.000 0.460 113 G N -1.399 107.484 108.800 0.138 0.000 2.448 113 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.218 113 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.218 113 G C 0.613 175.562 174.900 0.081 0.000 1.135 113 G CA 0.227 45.387 45.100 0.100 0.000 0.784 113 G HN 0.412 nan 8.290 nan 0.000 0.543 114 F N 2.512 122.443 119.950 -0.032 0.000 2.730 114 F HA 0.168 4.693 4.527 -0.003 0.000 0.333 114 F C 2.160 177.939 175.800 -0.036 0.000 1.215 114 F CA -0.107 57.873 58.000 -0.035 0.000 1.388 114 F CB -0.915 38.048 39.000 -0.063 0.000 1.418 114 F HN -0.055 nan 8.300 nan 0.000 0.576 115 T N -0.108 114.483 114.554 0.062 0.000 2.624 115 T HA -0.278 4.071 4.350 -0.002 0.000 0.268 115 T C 2.085 176.796 174.700 0.018 0.000 1.041 115 T CA 1.986 64.105 62.100 0.031 0.000 1.159 115 T CB -0.110 68.760 68.868 0.002 0.000 0.863 115 T HN 0.373 nan 8.240 nan 0.000 0.434 116 N N 0.895 119.597 118.700 0.003 0.000 2.120 116 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 116 N C 2.205 177.717 175.510 0.004 0.000 1.024 116 N CA 1.160 54.206 53.050 -0.006 0.000 0.852 116 N CB -0.583 37.892 38.487 -0.020 0.000 1.003 116 N HN 0.285 nan 8.380 nan 0.000 0.424 117 S N 1.327 117.051 115.700 0.040 0.000 2.382 117 S HA 0.047 4.516 4.470 -0.002 0.000 0.228 117 S C 2.180 176.767 174.600 -0.021 0.000 1.027 117 S CA 0.519 58.739 58.200 0.034 0.000 0.991 117 S CB -0.203 63.073 63.200 0.127 0.000 0.823 117 S HN 0.234 nan 8.310 nan 0.000 0.469 118 L N 0.981 122.208 121.223 0.007 0.000 2.046 118 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 118 L C 2.711 179.561 176.870 -0.034 0.000 1.077 118 L CA 1.392 56.219 54.840 -0.020 0.000 0.747 118 L CB -0.449 41.618 42.059 0.015 0.000 0.896 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 R N 0.221 120.704 120.500 -0.027 0.000 2.081 119 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 119 R C 2.342 178.598 176.300 -0.073 0.000 1.131 119 R CA 1.518 57.593 56.100 -0.042 0.000 0.960 119 R CB -0.157 30.123 30.300 -0.033 0.000 0.856 119 R HN 0.245 nan 8.270 nan 0.000 0.436 120 M N 0.276 119.829 119.600 -0.077 0.000 2.159 120 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 120 M C 2.137 178.337 176.300 -0.166 0.000 1.063 120 M CA 1.557 56.789 55.300 -0.112 0.000 1.110 120 M CB -0.133 32.420 32.600 -0.078 0.000 1.374 120 M HN 0.203 nan 8.290 nan 0.000 0.411 121 L N -0.610 120.540 121.223 -0.123 0.000 2.017 121 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 121 L C 2.563 179.352 176.870 -0.136 0.000 1.073 121 L CA 1.421 56.203 54.840 -0.096 0.000 0.745 121 L CB -0.654 41.360 42.059 -0.076 0.000 0.894 121 L HN 0.357 nan 8.230 nan 0.000 0.432 122 Q N -0.207 119.538 119.800 -0.090 0.000 2.181 122 Q HA -0.242 4.097 4.340 -0.002 0.000 0.205 122 Q C 2.024 177.939 176.000 -0.142 0.000 0.980 122 Q CA 1.417 57.177 55.803 -0.071 0.000 0.862 122 Q CB 0.113 28.825 28.738 -0.043 0.000 0.905 122 Q HN 0.541 nan 8.270 nan 0.000 0.429 123 Q N -0.242 119.438 119.800 -0.200 0.000 2.444 123 Q HA 0.005 4.344 4.340 -0.002 0.000 0.206 123 Q C -0.380 175.379 176.000 -0.401 0.000 0.948 123 Q CA 0.258 55.921 55.803 -0.232 0.000 0.946 123 Q CB 0.445 29.074 28.738 -0.182 0.000 1.027 123 Q HN 0.184 nan 8.270 nan 0.000 0.513 124 K N 0.403 120.384 120.400 -0.699 0.000 3.129 124 K HA -0.187 4.132 4.320 -0.002 0.000 0.273 124 K C -0.662 175.141 176.600 -1.327 0.000 1.123 124 K CA 0.538 55.971 56.287 -1.423 0.000 0.800 124 K CB -1.405 30.586 32.500 -0.848 0.000 1.238 124 K HN 0.260 nan 8.250 nan 0.000 0.492 125 R N 0.374 120.385 120.500 -0.816 0.000 3.171 125 R HA 0.113 4.452 4.340 -0.002 0.000 0.241 125 R C 0.756 176.905 176.300 -0.251 0.000 1.421 125 R CA -0.365 55.470 56.100 -0.442 0.000 1.444 125 R CB -0.143 30.012 30.300 -0.241 0.000 1.247 125 R HN 0.266 nan 8.270 nan 0.000 0.636 126 W N 0.871 122.168 121.300 -0.005 0.000 2.333 126 W HA -0.188 4.472 4.660 -0.000 0.000 0.316 126 W C 1.225 177.752 176.519 0.015 0.000 1.215 126 W CA 0.671 58.021 57.345 0.008 0.000 1.278 126 W CB -0.116 29.359 29.460 0.026 0.000 1.154 126 W HN 0.378 nan 8.180 nan 0.000 0.486 127 D N 0.089 120.624 120.400 0.225 0.000 2.178 127 D HA -0.144 4.495 4.640 -0.002 0.000 0.202 127 D C 1.764 178.114 176.300 0.082 0.000 0.974 127 D CA 1.519 55.601 54.000 0.136 0.000 0.841 127 D CB -0.416 40.446 40.800 0.102 0.000 0.953 127 D HN 0.305 nan 8.370 nan 0.000 0.478 128 E N 0.493 120.721 120.200 0.047 0.000 2.072 128 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 128 E C 2.114 178.731 176.600 0.028 0.000 0.985 128 E CA 1.029 57.439 56.400 0.017 0.000 0.801 128 E CB -0.100 29.588 29.700 -0.019 0.000 0.750 128 E HN 0.222 nan 8.360 nan 0.000 0.452 129 A N 1.484 124.329 122.820 0.041 0.000 1.933 129 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 129 A C 2.385 180.014 177.584 0.075 0.000 1.175 129 A CA 1.611 53.671 52.037 0.037 0.000 0.628 129 A CB -0.646 18.374 19.000 0.032 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.646 122.243 122.820 0.115 0.000 1.902 130 A HA 0.017 4.336 4.320 -0.002 0.000 0.217 130 A C 2.219 179.849 177.584 0.076 0.000 1.181 130 A CA 1.721 53.839 52.037 0.135 0.000 0.623 130 A CB -0.829 18.260 19.000 0.148 0.000 0.818 130 A HN 0.361 nan 8.150 nan 0.000 0.443 131 V N 1.041 120.981 119.914 0.044 0.000 2.358 131 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 131 V C 2.497 178.586 176.094 -0.009 0.000 1.047 131 V CA 2.086 64.384 62.300 -0.002 0.000 1.035 131 V CB -0.858 30.964 31.823 -0.002 0.000 0.658 131 V HN 0.745 nan 8.190 nan 0.000 0.452 132 N N 0.200 118.913 118.700 0.023 0.000 2.142 132 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 132 N C 1.896 177.461 175.510 0.091 0.000 1.023 132 N CA 1.327 54.396 53.050 0.032 0.000 0.852 132 N CB -0.054 38.450 38.487 0.029 0.000 0.998 132 N HN 0.415 nan 8.380 nan 0.000 0.424 133 L N 0.899 122.222 121.223 0.167 0.000 2.131 133 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 133 L C 2.508 179.580 176.870 0.337 0.000 1.092 133 L CA 1.135 56.195 54.840 0.366 0.000 0.759 133 L CB -0.336 41.987 42.059 0.439 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.401 122.427 122.820 0.014 0.000 2.067 134 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 134 A C 1.290 178.690 177.584 -0.308 0.000 1.158 134 A CA 0.801 52.561 52.037 -0.462 0.000 0.661 134 A CB -0.266 18.249 19.000 -0.808 0.000 0.801 134 A HN 0.287 nan 8.150 nan 0.000 0.452 135 K N 1.773 122.127 120.400 -0.076 0.000 2.307 135 K HA 0.262 4.581 4.320 -0.002 0.000 0.240 135 K C -0.614 176.012 176.600 0.044 0.000 1.214 135 K CA 0.241 56.514 56.287 -0.025 0.000 1.149 135 K CB -0.131 32.351 32.500 -0.030 0.000 1.668 135 K HN 0.485 nan 8.250 nan 0.000 0.314 136 S N -0.946 114.841 115.700 0.146 0.000 2.570 136 S HA 0.272 4.741 4.470 -0.002 0.000 0.270 136 S C 0.537 175.298 174.600 0.268 0.000 1.149 136 S CA -1.187 57.131 58.200 0.198 0.000 0.837 136 S CB 1.965 65.413 63.200 0.413 0.000 1.124 136 S HN 0.517 nan 8.310 nan 0.000 0.465 137 R N -0.052 120.583 120.500 0.226 0.000 2.096 137 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 137 R C 1.850 178.339 176.300 0.316 0.000 1.127 137 R CA 1.988 58.220 56.100 0.221 0.000 0.968 137 R CB -0.503 29.901 30.300 0.173 0.000 0.861 137 R HN 0.796 nan 8.270 nan 0.000 0.440 138 W N 0.682 122.127 121.300 0.242 0.000 2.318 138 W HA -0.320 4.340 4.660 -0.000 0.000 0.313 138 W C 1.840 178.500 176.519 0.235 0.000 1.221 138 W CA 1.992 59.493 57.345 0.259 0.000 1.266 138 W CB -0.874 28.814 29.460 0.380 0.000 1.150 138 W HN 0.221 nan 8.180 nan 0.000 0.496 139 Y N 1.472 121.768 120.300 -0.006 0.000 2.242 139 Y HA -0.174 4.375 4.550 -0.001 0.000 0.291 139 Y C 2.125 177.945 175.900 -0.134 0.000 1.137 139 Y CA 2.602 60.541 58.100 -0.268 0.000 1.181 139 Y CB -0.874 37.538 38.460 -0.080 0.000 0.989 139 Y HN 0.003 nan 8.280 nan 0.000 0.527 140 N N -0.640 118.146 118.700 0.142 0.000 2.244 140 N HA -0.158 4.581 4.740 -0.002 0.000 0.183 140 N C 1.620 177.097 175.510 -0.055 0.000 1.016 140 N CA 1.247 54.322 53.050 0.041 0.000 0.866 140 N CB -0.027 38.533 38.487 0.121 0.000 0.980 140 N HN 0.330 nan 8.380 nan 0.000 0.430 141 Q N -0.597 119.187 119.800 -0.026 0.000 2.165 141 Q HA 0.079 4.418 4.340 -0.002 0.000 0.197 141 Q C 0.454 176.402 176.000 -0.086 0.000 0.952 141 Q CA 1.036 56.823 55.803 -0.027 0.000 0.848 141 Q CB -0.008 28.757 28.738 0.046 0.000 0.931 141 Q HN 0.411 nan 8.270 nan 0.000 0.470 142 T N -1.624 112.835 114.554 -0.158 0.000 3.401 142 T HA 0.313 4.662 4.350 -0.002 0.000 0.341 142 T C -2.338 172.123 174.700 -0.397 0.000 1.674 142 T CA -1.636 60.342 62.100 -0.203 0.000 1.600 142 T CB 1.334 70.147 68.868 -0.092 0.000 0.974 142 T HN -0.100 nan 8.240 nan 0.000 0.672 143 P HA -0.058 nan 4.420 nan 0.000 0.216 143 P C 1.312 178.330 177.300 -0.469 0.000 1.153 143 P CA 0.992 63.692 63.100 -0.666 0.000 0.844 143 P CB 0.230 31.560 31.700 -0.617 0.000 0.787 144 N N -0.191 118.333 118.700 -0.292 0.000 2.142 144 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 144 N C 2.001 177.392 175.510 -0.199 0.000 1.023 144 N CA 0.877 53.798 53.050 -0.215 0.000 0.852 144 N CB -0.696 37.700 38.487 -0.151 0.000 0.998 144 N HN 0.147 nan 8.380 nan 0.000 0.424 145 R N 0.972 121.369 120.500 -0.173 0.000 2.073 145 R HA -0.044 4.295 4.340 -0.002 0.000 0.234 145 R C 2.011 178.225 176.300 -0.143 0.000 1.134 145 R CA 1.463 57.506 56.100 -0.094 0.000 0.952 145 R CB -0.244 30.055 30.300 -0.003 0.000 0.850 145 R HN 0.167 nan 8.270 nan 0.000 0.433 146 A N 1.386 123.955 122.820 -0.418 0.000 1.908 146 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 146 A C 2.021 179.454 177.584 -0.252 0.000 1.181 146 A CA 1.650 53.240 52.037 -0.744 0.000 0.627 146 A CB -0.371 17.788 19.000 -1.401 0.000 0.818 146 A HN 0.352 nan 8.150 nan 0.000 0.445 147 K N -0.647 119.646 120.400 -0.179 0.000 2.097 147 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 147 K C 2.295 178.883 176.600 -0.020 0.000 1.049 147 K CA 1.429 57.703 56.287 -0.023 0.000 0.933 147 K CB -0.207 32.261 32.500 -0.054 0.000 0.717 147 K HN 0.434 nan 8.250 nan 0.000 0.442 148 R N 0.463 120.909 120.500 -0.090 0.000 2.073 148 R HA -0.105 4.234 4.340 -0.002 0.000 0.234 148 R C 2.341 178.670 176.300 0.048 0.000 1.134 148 R CA 1.321 57.331 56.100 -0.149 0.000 0.952 148 R CB -0.495 29.538 30.300 -0.445 0.000 0.850 148 R HN 0.013 nan 8.270 nan 0.000 0.433 149 V N 1.352 121.365 119.914 0.165 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 149 V C 2.255 178.476 176.094 0.213 0.000 1.047 149 V CA 1.636 64.069 62.300 0.222 0.000 1.035 149 V CB -0.377 31.698 31.823 0.419 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N -0.050 120.717 120.570 0.329 0.000 2.286 150 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 150 I C 2.518 178.779 176.117 0.240 0.000 1.115 150 I CA 1.701 63.233 61.300 0.388 0.000 1.392 150 I CB -0.517 37.677 38.000 0.323 0.000 1.065 150 I HN 0.289 nan 8.210 nan 0.000 0.418 151 T N -0.078 114.553 114.554 0.128 0.000 2.788 151 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 151 T C 1.885 176.595 174.700 0.016 0.000 1.044 151 T CA 1.898 64.036 62.100 0.063 0.000 1.139 151 T CB -0.255 68.627 68.868 0.024 0.000 0.867 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.558 116.109 114.554 -0.004 0.000 2.746 152 T HA -0.024 4.325 4.350 -0.002 0.000 0.267 152 T C 1.516 176.095 174.700 -0.202 0.000 1.039 152 T CA 0.977 62.990 62.100 -0.146 0.000 1.142 152 T CB -0.420 68.336 68.868 -0.186 0.000 0.866 152 T HN 0.278 nan 8.240 nan 0.000 0.444 153 F N 1.203 121.099 119.950 -0.091 0.000 2.259 153 F HA 0.162 4.689 4.527 -0.001 0.000 0.298 153 F C 2.526 178.188 175.800 -0.230 0.000 1.088 153 F CA 0.335 58.245 58.000 -0.150 0.000 1.358 153 F CB -0.405 38.617 39.000 0.037 0.000 1.040 153 F HN -0.028 nan 8.300 nan 0.000 0.505 154 R N -0.035 120.530 120.500 0.109 0.000 2.073 154 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 154 R C 2.151 178.368 176.300 -0.138 0.000 1.134 154 R CA 2.184 58.317 56.100 0.055 0.000 0.952 154 R CB -0.401 29.958 30.300 0.099 0.000 0.850 154 R HN 0.406 nan 8.270 nan 0.000 0.433 155 T N -4.617 109.831 114.554 -0.175 0.000 3.040 155 T HA 0.190 4.539 4.350 -0.002 0.000 0.252 155 T C 1.355 175.861 174.700 -0.323 0.000 1.064 155 T CA 0.566 62.542 62.100 -0.207 0.000 1.110 155 T CB 0.607 69.405 68.868 -0.118 0.000 0.921 155 T HN 0.399 nan 8.240 nan 0.000 0.480 156 G N 1.794 110.346 108.800 -0.414 0.000 2.155 156 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.257 156 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.257 156 G C 0.267 174.935 174.900 -0.387 0.000 0.983 156 G CA 0.831 45.665 45.100 -0.443 0.000 0.676 156 G HN 1.225 nan 8.290 nan 0.000 0.528 157 T N -4.508 109.845 114.554 -0.334 0.000 2.910 157 T HA 0.595 4.944 4.350 -0.002 0.000 0.287 157 T C 0.354 174.870 174.700 -0.306 0.000 1.050 157 T CA -0.469 61.462 62.100 -0.282 0.000 1.011 157 T CB 1.406 70.217 68.868 -0.096 0.000 1.195 157 T HN 0.301 nan 8.240 nan 0.000 0.540 158 W N 0.227 121.527 121.300 0.000 0.000 3.223 158 W HA 0.260 4.919 4.660 -0.001 0.000 0.389 158 W C 0.814 177.391 176.519 0.097 0.000 1.118 158 W CA -0.602 56.779 57.345 0.059 0.000 1.902 158 W CB 0.136 29.611 29.460 0.025 0.000 1.094 158 W HN 0.716 nan 8.180 nan 0.000 0.666 159 D N 0.821 121.341 120.400 0.200 0.000 2.190 159 D HA -0.220 4.419 4.640 -0.002 0.000 0.200 159 D C 2.186 178.553 176.300 0.111 0.000 0.992 159 D CA 1.624 55.706 54.000 0.137 0.000 0.854 159 D CB -0.529 40.309 40.800 0.063 0.000 0.936 159 D HN 0.228 nan 8.370 nan 0.000 0.462 160 A N -0.289 122.589 122.820 0.097 0.000 2.067 160 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 160 A C 1.319 178.791 177.584 -0.186 0.000 1.158 160 A CA 0.810 52.799 52.037 -0.081 0.000 0.661 160 A CB -0.593 18.289 19.000 -0.197 0.000 0.801 160 A HN 0.274 nan 8.150 nan 0.000 0.452 161 Y N -0.068 120.295 120.300 0.105 0.000 2.458 161 Y HA 0.230 4.779 4.550 -0.002 0.000 0.256 161 Y C 0.890 176.815 175.900 0.042 0.000 1.159 161 Y CA -0.108 58.039 58.100 0.078 0.000 1.261 161 Y CB 0.174 38.700 38.460 0.111 0.000 1.119 161 Y HN 0.170 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.490 120.400 0.150 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.341 56.287 0.090 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543