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 102l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLA 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 0.000 175.747 176.300 -0.922 0.000 1.140 1 M CA 0.000 54.765 55.300 -0.891 0.000 0.988 1 M CB 0.000 31.720 32.600 -1.467 0.000 1.302 2 N N 2.152 120.422 118.700 -0.718 0.000 2.972 2 N HA 0.507 5.246 4.740 -0.001 0.000 0.262 2 N C -0.056 175.304 175.510 -0.251 0.000 1.478 2 N CA -0.740 52.109 53.050 -0.336 0.000 0.841 2 N CB 0.368 38.813 38.487 -0.071 0.000 1.512 2 N HN 0.625 nan 8.380 nan 0.000 0.548 3 I N -0.300 120.238 120.570 -0.054 0.000 2.194 3 I HA -0.096 4.074 4.170 -0.001 0.000 0.246 3 I C 1.196 177.166 176.117 -0.245 0.000 1.093 3 I CA 1.529 62.739 61.300 -0.151 0.000 1.355 3 I CB -0.535 37.335 38.000 -0.217 0.000 1.046 3 I HN 0.616 nan 8.210 nan 0.000 0.413 4 F N 0.838 120.705 119.950 -0.138 0.000 2.113 4 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 4 F C 2.506 178.337 175.800 0.052 0.000 1.103 4 F CA 1.789 59.738 58.000 -0.085 0.000 1.248 4 F CB -0.676 38.235 39.000 -0.147 0.000 0.999 4 F HN 0.119 nan 8.300 nan 0.000 0.475 5 E N -0.227 120.032 120.200 0.100 0.000 2.106 5 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 5 E C 2.212 178.748 176.600 -0.106 0.000 0.984 5 E CA 1.184 57.572 56.400 -0.019 0.000 0.806 5 E CB -0.267 29.348 29.700 -0.142 0.000 0.750 5 E HN 0.419 nan 8.360 nan 0.000 0.458 6 M N 0.666 120.122 119.600 -0.239 0.000 2.067 6 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 6 M C 2.138 178.341 176.300 -0.161 0.000 1.069 6 M CA 1.491 56.564 55.300 -0.378 0.000 1.117 6 M CB 0.012 32.363 32.600 -0.416 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.349 120.813 121.223 -0.101 0.000 2.201 7 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 7 L C 2.541 179.363 176.870 -0.080 0.000 1.105 7 L CA 0.928 55.708 54.840 -0.100 0.000 0.775 7 L CB -0.501 41.428 42.059 -0.217 0.000 0.913 7 L HN 0.338 nan 8.230 nan 0.000 0.440 8 R N 0.705 121.203 120.500 -0.003 0.000 2.115 8 R HA -0.119 4.221 4.340 -0.001 0.000 0.230 8 R C 2.009 178.285 176.300 -0.039 0.000 1.111 8 R CA 1.437 57.486 56.100 -0.084 0.000 0.976 8 R CB -0.326 29.975 30.300 0.003 0.000 0.870 8 R HN 0.270 nan 8.270 nan 0.000 0.445 9 I N 0.420 121.002 120.570 0.021 0.000 2.286 9 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 9 I C 1.384 177.553 176.117 0.087 0.000 1.104 9 I CA 1.315 62.659 61.300 0.073 0.000 1.397 9 I CB -0.222 37.883 38.000 0.174 0.000 1.072 9 I HN 0.187 nan 8.210 nan 0.000 0.417 10 D N 0.426 120.895 120.400 0.115 0.000 2.149 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 10 D C 2.054 178.400 176.300 0.077 0.000 0.972 10 D CA 1.093 55.167 54.000 0.123 0.000 0.835 10 D CB 0.001 40.907 40.800 0.177 0.000 0.966 10 D HN 0.337 nan 8.370 nan 0.000 0.476 11 E N -0.063 120.156 120.200 0.032 0.000 2.340 11 E HA 0.221 4.570 4.350 -0.001 0.000 0.198 11 E C 1.377 177.979 176.600 0.004 0.000 0.961 11 E CA 0.482 56.912 56.400 0.051 0.000 0.905 11 E CB 0.799 30.526 29.700 0.045 0.000 0.884 11 E HN 0.181 nan 8.360 nan 0.000 0.491 12 G N 1.683 110.454 108.800 -0.048 0.000 2.750 12 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.228 12 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.228 12 G C -0.919 173.924 174.900 -0.095 0.000 1.367 12 G CA -0.090 44.966 45.100 -0.074 0.000 0.871 12 G HN 0.181 nan 8.290 nan 0.000 0.560 13 L N 0.031 121.197 121.223 -0.094 0.000 2.439 13 L HA 0.847 5.187 4.340 -0.001 0.000 0.270 13 L C -0.068 176.758 176.870 -0.073 0.000 0.972 13 L CA -0.717 54.082 54.840 -0.068 0.000 0.836 13 L CB 1.676 43.702 42.059 -0.054 0.000 1.255 13 L HN 0.767 nan 8.230 nan 0.000 0.404 14 R N 5.643 126.127 120.500 -0.028 0.000 2.513 14 R HA 0.475 4.814 4.340 -0.001 0.000 0.301 14 R C -0.002 176.356 176.300 0.096 0.000 0.968 14 R CA -0.680 55.403 56.100 -0.027 0.000 0.872 14 R CB 1.883 32.044 30.300 -0.231 0.000 1.177 14 R HN 0.728 nan 8.270 nan 0.000 0.444 15 L N 1.428 122.690 121.223 0.065 0.000 2.592 15 L HA 0.165 4.504 4.340 -0.001 0.000 0.227 15 L C 0.471 177.396 176.870 0.092 0.000 1.127 15 L CA 0.434 55.319 54.840 0.074 0.000 0.884 15 L CB -0.144 41.940 42.059 0.041 0.000 1.065 15 L HN 0.337 nan 8.230 nan 0.000 0.457 16 K N 0.579 121.055 120.400 0.126 0.000 2.328 16 K HA 0.457 4.776 4.320 -0.001 0.000 0.246 16 K C -0.350 176.375 176.600 0.208 0.000 0.955 16 K CA -0.596 55.767 56.287 0.127 0.000 0.817 16 K CB 1.515 34.072 32.500 0.095 0.000 1.208 16 K HN -0.134 nan 8.250 nan 0.000 0.432 17 I N 4.855 125.515 120.570 0.149 0.000 2.775 17 I HA 0.008 4.177 4.170 -0.001 0.000 0.290 17 I C -0.197 176.083 176.117 0.273 0.000 1.203 17 I CA 0.449 61.840 61.300 0.152 0.000 1.433 17 I CB -0.129 37.895 38.000 0.040 0.000 1.354 17 I HN 0.650 nan 8.210 nan 0.000 0.579 18 Y N 4.483 124.891 120.300 0.180 0.000 2.677 18 Y HA 0.631 5.181 4.550 -0.001 0.000 0.334 18 Y C -1.183 174.827 175.900 0.183 0.000 1.154 18 Y CA -1.551 56.647 58.100 0.163 0.000 1.070 18 Y CB 0.983 39.500 38.460 0.094 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 2.277 122.807 120.400 0.216 0.000 2.159 19 K HA 0.204 4.524 4.320 -0.001 0.000 0.266 19 K C -0.910 175.745 176.600 0.091 0.000 0.975 19 K CA -0.820 55.455 56.287 -0.019 0.000 0.865 19 K CB 1.283 33.721 32.500 -0.104 0.000 1.087 19 K HN 0.872 nan 8.250 nan 0.000 0.446 20 D N 0.631 121.007 120.400 -0.039 0.000 2.414 20 D HA -0.088 4.551 4.640 -0.001 0.000 0.259 20 D C 1.183 177.483 176.300 0.001 0.000 1.269 20 D CA -0.143 53.899 54.000 0.070 0.000 1.028 20 D CB 0.150 40.987 40.800 0.062 0.000 1.093 20 D HN 0.573 nan 8.370 nan 0.000 0.545 21 T N -2.745 111.823 114.554 0.023 0.000 2.946 21 T HA -0.161 4.188 4.350 -0.001 0.000 0.271 21 T C 0.933 175.573 174.700 -0.101 0.000 1.104 21 T CA 1.058 63.147 62.100 -0.019 0.000 1.114 21 T CB -0.244 68.633 68.868 0.015 0.000 0.867 21 T HN 0.436 nan 8.240 nan 0.000 0.513 22 E N 0.522 120.600 120.200 -0.205 0.000 2.481 22 E HA 0.275 4.624 4.350 -0.001 0.000 0.198 22 E C 1.506 177.703 176.600 -0.671 0.000 1.027 22 E CA 0.462 56.618 56.400 -0.407 0.000 0.900 22 E CB 0.315 29.705 29.700 -0.517 0.000 0.993 22 E HN 0.708 nan 8.360 nan 0.000 0.482 23 G N 1.444 109.963 108.800 -0.468 0.000 2.136 23 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.242 23 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.242 23 G C -0.248 174.368 174.900 -0.472 0.000 0.989 23 G CA 0.111 44.964 45.100 -0.411 0.000 0.682 23 G HN 0.136 nan 8.290 nan 0.000 0.522 24 Y N -0.758 119.411 120.300 -0.220 0.000 2.376 24 Y HA 0.644 5.193 4.550 -0.001 0.000 0.325 24 Y C 0.669 176.388 175.900 -0.302 0.000 1.199 24 Y CA -2.125 55.814 58.100 -0.269 0.000 1.206 24 Y CB 0.475 38.855 38.460 -0.134 0.000 1.229 24 Y HN 0.140 nan 8.280 nan 0.000 0.480 25 Y N 1.102 121.463 120.300 0.103 0.000 2.496 25 Y HA 0.314 4.864 4.550 -0.001 0.000 0.334 25 Y C 0.539 176.354 175.900 -0.142 0.000 1.080 25 Y CA -0.097 57.974 58.100 -0.047 0.000 1.355 25 Y CB 0.243 38.695 38.460 -0.014 0.000 1.193 25 Y HN 0.501 nan 8.280 nan 0.000 0.523 26 T N 4.550 118.993 114.554 -0.184 0.000 2.865 26 T HA 0.730 5.080 4.350 -0.001 0.000 0.294 26 T C -1.173 173.281 174.700 -0.410 0.000 1.119 26 T CA -0.721 61.151 62.100 -0.381 0.000 1.007 26 T CB 2.133 70.574 68.868 -0.711 0.000 1.225 26 T HN 0.512 nan 8.240 nan 0.000 0.515 27 I N -0.731 119.776 120.570 -0.105 0.000 3.181 27 I HA 0.551 4.720 4.170 -0.001 0.000 0.311 27 I C 0.679 176.974 176.117 0.295 0.000 1.287 27 I CA 0.240 61.638 61.300 0.163 0.000 0.958 27 I CB 1.600 39.685 38.000 0.142 0.000 1.294 27 I HN 0.887 nan 8.210 nan 0.000 0.467 28 G N 4.142 113.118 108.800 0.293 0.000 2.596 28 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.304 28 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.304 28 G C -0.028 174.977 174.900 0.174 0.000 1.189 28 G CA 0.531 45.745 45.100 0.190 0.000 0.986 28 G HN 0.704 nan 8.290 nan 0.000 0.548 29 I N 2.685 123.312 120.570 0.095 0.000 2.448 29 I HA 0.488 4.658 4.170 -0.001 0.000 0.284 29 I C 1.339 177.553 176.117 0.162 0.000 1.135 29 I CA 0.831 62.098 61.300 -0.056 0.000 1.207 29 I CB 0.303 37.958 38.000 -0.575 0.000 1.548 29 I HN 1.747 nan 8.210 nan 0.000 0.543 30 G N 2.453 111.430 108.800 0.295 0.000 2.176 30 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.252 30 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.252 30 G C 0.152 175.209 174.900 0.263 0.000 1.024 30 G CA -0.083 45.233 45.100 0.359 0.000 0.755 30 G HN 0.700 nan 8.290 nan 0.000 0.507 31 H N -0.209 118.944 119.070 0.137 0.000 2.934 31 H HA 0.523 5.078 4.556 -0.001 0.000 0.273 31 H C 0.707 176.028 175.328 -0.013 0.000 1.121 31 H CA -0.678 55.399 56.048 0.049 0.000 1.451 31 H CB 0.386 30.195 29.762 0.079 0.000 1.469 31 H HN 0.431 nan 8.280 nan 0.000 0.476 32 L N 5.461 126.439 121.223 -0.408 0.000 2.455 32 L HA 0.081 4.420 4.340 -0.001 0.000 0.272 32 L C -0.191 176.485 176.870 -0.323 0.000 1.174 32 L CA 0.452 55.121 54.840 -0.285 0.000 0.869 32 L CB 0.327 42.252 42.059 -0.223 0.000 1.130 32 L HN 0.853 nan 8.230 nan 0.000 0.474 33 L N 2.990 124.143 121.223 -0.117 0.000 2.269 33 L HA 0.270 4.609 4.340 -0.001 0.000 0.200 33 L C 0.806 177.645 176.870 -0.052 0.000 1.069 33 L CA 0.710 55.525 54.840 -0.042 0.000 0.804 33 L CB 0.007 42.092 42.059 0.044 0.000 0.987 33 L HN 0.802 nan 8.230 nan 0.000 0.468 34 T N -1.888 112.648 114.554 -0.030 0.000 2.886 34 T HA 0.215 4.564 4.350 -0.001 0.000 0.330 34 T C -0.318 174.304 174.700 -0.130 0.000 1.488 34 T CA -0.640 61.423 62.100 -0.061 0.000 1.054 34 T CB 1.573 70.450 68.868 0.015 0.000 1.348 34 T HN -0.011 nan 8.240 nan 0.000 0.489 35 K N 0.985 121.212 120.400 -0.288 0.000 2.379 35 K HA 0.171 4.490 4.320 -0.001 0.000 0.194 35 K C 1.031 177.540 176.600 -0.152 0.000 1.031 35 K CA -0.012 55.921 56.287 -0.590 0.000 1.037 35 K CB 0.290 32.326 32.500 -0.773 0.000 0.824 35 K HN 0.501 nan 8.250 nan 0.000 0.516 36 S N 2.134 117.823 115.700 -0.018 0.000 2.562 36 S HA 0.079 4.548 4.470 -0.001 0.000 0.281 36 S C -1.775 172.938 174.600 0.190 0.000 1.333 36 S CA -1.222 57.021 58.200 0.071 0.000 1.052 36 S CB 0.736 63.967 63.200 0.051 0.000 0.884 36 S HN -0.071 nan 8.310 nan 0.000 0.506 37 P HA 0.107 nan 4.420 nan 0.000 0.241 37 P C 0.071 177.543 177.300 0.286 0.000 1.191 37 P CA 0.216 63.441 63.100 0.209 0.000 0.771 37 P CB -0.006 31.765 31.700 0.118 0.000 0.929 38 S N 0.737 116.553 115.700 0.193 0.000 2.439 38 S HA 0.190 4.660 4.470 -0.001 0.000 0.282 38 S C 0.784 175.376 174.600 -0.014 0.000 1.170 38 S CA -0.655 57.605 58.200 0.100 0.000 1.054 38 S CB -0.146 63.079 63.200 0.041 0.000 0.956 38 S HN -0.049 nan 8.310 nan 0.000 0.490 39 L N 6.766 127.915 121.223 -0.123 0.000 2.650 39 L HA 0.309 4.648 4.340 -0.001 0.000 0.235 39 L C 1.871 178.579 176.870 -0.270 0.000 1.149 39 L CA 1.292 55.850 54.840 -0.471 0.000 0.887 39 L CB -1.060 40.778 42.059 -0.368 0.000 1.021 39 L HN 0.890 nan 8.230 nan 0.000 0.441 40 A N 0.789 123.569 122.820 -0.067 0.000 1.855 40 A HA -0.481 3.838 4.320 -0.001 0.000 0.290 40 A C 2.541 180.093 177.584 -0.054 0.000 3.052 40 A CA 3.431 55.441 52.037 -0.046 0.000 0.951 40 A CB -1.803 17.181 19.000 -0.025 0.000 0.770 40 A HN 0.751 nan 8.150 nan 0.000 0.505 41 A N -1.383 121.409 122.820 -0.046 0.000 1.870 41 A HA -0.013 4.306 4.320 -0.001 0.000 0.219 41 A C 2.689 180.239 177.584 -0.056 0.000 1.224 41 A CA 3.621 55.636 52.037 -0.035 0.000 0.650 41 A CB -1.437 17.560 19.000 -0.005 0.000 0.836 41 A HN 1.875 nan 8.150 nan 0.000 0.454 42 A N -1.017 121.730 122.820 -0.121 0.000 1.898 42 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 42 A C 2.130 179.648 177.584 -0.110 0.000 1.181 42 A CA 1.865 53.813 52.037 -0.149 0.000 0.620 42 A CB -0.432 18.325 19.000 -0.406 0.000 0.819 42 A HN 0.561 nan 8.150 nan 0.000 0.442 43 K N -0.359 119.966 120.400 -0.124 0.000 2.211 43 K HA -0.082 4.238 4.320 -0.001 0.000 0.203 43 K C 2.393 178.968 176.600 -0.042 0.000 1.050 43 K CA 1.171 57.412 56.287 -0.077 0.000 0.945 43 K CB -0.128 32.326 32.500 -0.076 0.000 0.732 43 K HN 0.471 nan 8.250 nan 0.000 0.451 44 S N 0.956 116.632 115.700 -0.040 0.000 2.355 44 S HA -0.142 4.327 4.470 -0.001 0.000 0.222 44 S C 1.796 176.389 174.600 -0.011 0.000 1.031 44 S CA 1.131 59.318 58.200 -0.022 0.000 0.993 44 S CB -0.044 63.143 63.200 -0.022 0.000 0.859 44 S HN 0.192 nan 8.310 nan 0.000 0.453 45 E N 0.862 121.057 120.200 -0.009 0.000 2.077 45 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 45 E C 2.102 178.717 176.600 0.026 0.000 0.989 45 E CA 0.882 57.288 56.400 0.010 0.000 0.800 45 E CB -0.628 29.079 29.700 0.012 0.000 0.746 45 E HN 0.480 nan 8.360 nan 0.000 0.452 46 L N 1.954 123.186 121.223 0.016 0.000 2.017 46 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 46 L C 1.524 178.401 176.870 0.012 0.000 1.073 46 L CA 1.941 56.795 54.840 0.025 0.000 0.745 46 L CB -0.489 41.577 42.059 0.012 0.000 0.894 46 L HN -0.080 nan 8.230 nan 0.000 0.432 47 D N -0.435 119.966 120.400 0.002 0.000 2.144 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 47 D C 2.108 178.409 176.300 0.002 0.000 0.984 47 D CA 1.389 55.389 54.000 -0.000 0.000 0.834 47 D CB -0.067 40.731 40.800 -0.005 0.000 0.955 47 D HN 0.452 nan 8.370 nan 0.000 0.465 48 K N 0.796 121.199 120.400 0.005 0.000 2.097 48 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 48 K C 1.952 178.558 176.600 0.010 0.000 1.050 48 K CA 1.136 57.428 56.287 0.007 0.000 0.938 48 K CB 0.027 32.532 32.500 0.010 0.000 0.718 48 K HN 0.002 nan 8.250 nan 0.000 0.442 49 A N 1.027 123.857 122.820 0.017 0.000 1.930 49 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 49 A C 1.938 179.511 177.584 -0.019 0.000 1.175 49 A CA 1.084 53.125 52.037 0.008 0.000 0.627 49 A CB -0.284 18.729 19.000 0.022 0.000 0.815 49 A HN 0.306 nan 8.150 nan 0.000 0.443 50 I N -1.572 118.989 120.570 -0.014 0.000 2.852 50 I HA 0.114 4.284 4.170 -0.001 0.000 0.264 50 I C 1.807 177.920 176.117 -0.007 0.000 1.179 50 I CA 1.383 62.674 61.300 -0.015 0.000 1.480 50 I CB -1.385 36.609 38.000 -0.010 0.000 1.111 50 I HN 0.523 nan 8.210 nan 0.000 0.441 51 G N 2.658 111.456 108.800 -0.003 0.000 2.132 51 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.228 51 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.228 51 G C 0.367 175.266 174.900 -0.001 0.000 1.000 51 G CA 0.402 45.501 45.100 -0.002 0.000 0.693 51 G HN 0.603 nan 8.290 nan 0.000 0.515 52 R N -1.903 118.597 120.500 -0.001 0.000 2.733 52 R HA 0.502 4.842 4.340 -0.001 0.000 0.272 52 R C -1.159 175.140 176.300 -0.001 0.000 1.029 52 R CA -0.905 55.195 56.100 -0.001 0.000 0.888 52 R CB 0.168 30.468 30.300 -0.000 0.000 1.251 52 R HN 0.013 nan 8.270 nan 0.000 0.464 53 N N 0.647 119.346 118.700 -0.002 0.000 2.402 53 N HA 0.038 4.777 4.740 -0.001 0.000 0.259 53 N C 0.701 176.210 175.510 -0.002 0.000 1.167 53 N CA 0.365 53.414 53.050 -0.003 0.000 0.949 53 N CB 1.352 39.837 38.487 -0.003 0.000 1.212 53 N HN 0.673 nan 8.380 nan 0.000 0.493 54 T N 0.134 114.687 114.554 -0.002 0.000 3.031 54 T HA 0.036 4.386 4.350 -0.001 0.000 0.254 54 T C 0.854 175.554 174.700 0.000 0.000 1.060 54 T CA 0.116 62.217 62.100 0.001 0.000 1.135 54 T CB -0.061 68.809 68.868 0.003 0.000 0.896 54 T HN 0.494 nan 8.240 nan 0.000 0.472 55 N N 0.909 119.606 118.700 -0.005 0.000 2.754 55 N HA -0.138 4.602 4.740 -0.001 0.000 0.248 55 N C 0.893 176.400 175.510 -0.004 0.000 1.093 55 N CA 1.404 54.450 53.050 -0.006 0.000 0.699 55 N CB -1.639 36.847 38.487 -0.003 0.000 1.016 55 N HN 1.112 nan 8.380 nan 0.000 0.552 56 G N -2.595 106.201 108.800 -0.007 0.000 2.180 56 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.263 56 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.263 56 G C -0.004 174.911 174.900 0.024 0.000 0.989 56 G CA 0.655 45.755 45.100 -0.001 0.000 0.692 56 G HN 0.782 nan 8.290 nan 0.000 0.526 57 V N 1.495 121.423 119.914 0.023 0.000 2.588 57 V HA 0.769 4.888 4.120 -0.001 0.000 0.304 57 V C 0.467 176.578 176.094 0.029 0.000 1.042 57 V CA -0.404 61.916 62.300 0.032 0.000 0.877 57 V CB 1.866 33.705 31.823 0.027 0.000 0.996 57 V HN 0.659 nan 8.190 nan 0.000 0.425 58 I N 1.281 121.873 120.570 0.037 0.000 3.108 58 I HA 0.891 5.060 4.170 -0.001 0.000 0.312 58 I C 0.245 176.379 176.117 0.029 0.000 1.095 58 I CA -0.600 60.718 61.300 0.030 0.000 1.000 58 I CB 2.511 40.531 38.000 0.033 0.000 1.229 58 I HN 0.644 nan 8.210 nan 0.000 0.454 59 T N -1.057 113.511 114.554 0.023 0.000 2.881 59 T HA 0.313 4.663 4.350 -0.001 0.000 0.278 59 T C 0.759 175.475 174.700 0.026 0.000 0.982 59 T CA -0.505 61.608 62.100 0.021 0.000 0.989 59 T CB 1.757 70.634 68.868 0.015 0.000 1.058 59 T HN 0.894 nan 8.240 nan 0.000 0.529 60 K N 0.065 120.479 120.400 0.023 0.000 2.057 60 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 60 K C 1.463 178.084 176.600 0.035 0.000 1.049 60 K CA 1.848 58.151 56.287 0.027 0.000 0.931 60 K CB -0.363 32.149 32.500 0.019 0.000 0.714 60 K HN 0.608 nan 8.250 nan 0.000 0.440 61 D N 0.817 121.233 120.400 0.027 0.000 2.123 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 61 D C 1.716 178.037 176.300 0.035 0.000 0.992 61 D CA 1.239 55.256 54.000 0.027 0.000 0.833 61 D CB -0.093 40.716 40.800 0.015 0.000 0.954 61 D HN 0.379 nan 8.370 nan 0.000 0.455 62 E N 0.440 120.657 120.200 0.028 0.000 2.077 62 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 62 E C 2.117 178.739 176.600 0.036 0.000 0.989 62 E CA 1.053 57.467 56.400 0.023 0.000 0.800 62 E CB -0.077 29.632 29.700 0.015 0.000 0.746 62 E HN 0.212 nan 8.360 nan 0.000 0.452 63 A N 1.332 124.184 122.820 0.052 0.000 1.902 63 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 63 A C 1.912 179.580 177.584 0.141 0.000 1.181 63 A CA 1.606 53.689 52.037 0.078 0.000 0.623 63 A CB -0.408 18.632 19.000 0.068 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.443 64 E N -0.756 119.530 120.200 0.144 0.000 2.152 64 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 64 E C 2.046 178.761 176.600 0.193 0.000 0.983 64 E CA 1.206 57.738 56.400 0.220 0.000 0.818 64 E CB -0.066 29.718 29.700 0.140 0.000 0.758 64 E HN 0.673 nan 8.360 nan 0.000 0.467 65 K N 1.087 121.553 120.400 0.110 0.000 2.025 65 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 65 K C 2.029 178.685 176.600 0.094 0.000 1.049 65 K CA 0.858 57.190 56.287 0.076 0.000 0.933 65 K CB -0.014 32.506 32.500 0.034 0.000 0.714 65 K HN 0.040 nan 8.250 nan 0.000 0.438 66 L N 0.174 121.440 121.223 0.072 0.000 2.046 66 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 66 L C 2.427 179.443 176.870 0.243 0.000 1.077 66 L CA 0.964 55.815 54.840 0.019 0.000 0.747 66 L CB -0.542 41.410 42.059 -0.179 0.000 0.896 66 L HN 0.227 nan 8.230 nan 0.000 0.432 67 F N 1.547 121.590 119.950 0.154 0.000 2.102 67 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 67 F C 2.471 178.462 175.800 0.318 0.000 1.105 67 F CA 1.419 59.586 58.000 0.278 0.000 1.239 67 F CB -0.636 38.517 39.000 0.255 0.000 0.991 67 F HN 0.121 nan 8.300 nan 0.000 0.474 68 N N 0.588 119.435 118.700 0.245 0.000 2.104 68 N HA -0.216 4.523 4.740 -0.001 0.000 0.190 68 N C 1.850 177.446 175.510 0.144 0.000 1.024 68 N CA 1.713 54.864 53.050 0.169 0.000 0.853 68 N CB -0.609 37.931 38.487 0.088 0.000 1.008 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 Q N 0.346 120.228 119.800 0.137 0.000 2.084 69 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 69 Q C 1.093 177.170 176.000 0.128 0.000 0.978 69 Q CA 1.127 56.995 55.803 0.107 0.000 0.844 69 Q CB -0.017 28.770 28.738 0.082 0.000 0.898 69 Q HN 0.348 nan 8.270 nan 0.000 0.426 70 D N -0.149 120.376 120.400 0.209 0.000 2.178 70 D HA -0.093 4.546 4.640 -0.001 0.000 0.202 70 D C 1.926 178.364 176.300 0.231 0.000 0.974 70 D CA 0.739 54.866 54.000 0.212 0.000 0.841 70 D CB 0.027 40.999 40.800 0.286 0.000 0.953 70 D HN 0.051 nan 8.370 nan 0.000 0.478 71 V N 0.968 120.994 119.914 0.186 0.000 2.379 71 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 71 V C 2.113 178.204 176.094 -0.005 0.000 1.044 71 V CA 1.632 63.930 62.300 -0.003 0.000 1.036 71 V CB -0.373 31.130 31.823 -0.533 0.000 0.664 71 V HN 0.070 nan 8.190 nan 0.000 0.453 72 D N 0.511 120.930 120.400 0.031 0.000 2.104 72 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 72 D C 2.128 178.436 176.300 0.013 0.000 0.994 72 D CA 1.625 55.642 54.000 0.028 0.000 0.830 72 D CB -0.149 40.680 40.800 0.050 0.000 0.959 72 D HN 0.355 nan 8.370 nan 0.000 0.452 73 A N 0.384 123.220 122.820 0.027 0.000 1.933 73 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 73 A C 2.353 179.932 177.584 -0.009 0.000 1.175 73 A CA 2.271 54.313 52.037 0.008 0.000 0.628 73 A CB -1.052 17.955 19.000 0.012 0.000 0.814 73 A HN 0.335 nan 8.150 nan 0.000 0.444 74 A N -0.480 122.348 122.820 0.013 0.000 1.858 74 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 74 A C 2.233 179.794 177.584 -0.039 0.000 1.190 74 A CA 1.839 53.884 52.037 0.013 0.000 0.617 74 A CB -1.123 17.943 19.000 0.109 0.000 0.827 74 A HN 0.425 nan 8.150 nan 0.000 0.443 75 V N 0.052 119.932 119.914 -0.056 0.000 2.282 75 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 75 V C 2.663 178.662 176.094 -0.159 0.000 1.057 75 V CA 2.446 64.665 62.300 -0.135 0.000 1.032 75 V CB -0.862 30.902 31.823 -0.098 0.000 0.645 75 V HN 0.519 nan 8.190 nan 0.000 0.447 76 R N -0.113 120.333 120.500 -0.090 0.000 2.115 76 R HA -0.077 4.262 4.340 -0.001 0.000 0.230 76 R C 2.447 178.699 176.300 -0.080 0.000 1.111 76 R CA 1.252 57.304 56.100 -0.079 0.000 0.976 76 R CB -0.703 29.571 30.300 -0.042 0.000 0.870 76 R HN 0.618 nan 8.270 nan 0.000 0.445 77 G N 1.005 109.764 108.800 -0.070 0.000 2.402 77 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 77 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 77 G C 1.410 176.265 174.900 -0.075 0.000 1.162 77 G CA 0.482 45.547 45.100 -0.059 0.000 0.777 77 G HN 0.156 nan 8.290 nan 0.000 0.539 78 I N 0.544 121.046 120.570 -0.113 0.000 2.208 78 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 78 I C 2.532 178.559 176.117 -0.150 0.000 1.097 78 I CA 0.883 62.099 61.300 -0.140 0.000 1.363 78 I CB -0.123 37.727 38.000 -0.250 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.413 79 L N -0.353 120.757 121.223 -0.188 0.000 2.376 79 L HA -0.094 4.245 4.340 -0.001 0.000 0.219 79 L C 2.396 179.225 176.870 -0.069 0.000 1.133 79 L CA 0.878 55.635 54.840 -0.140 0.000 0.816 79 L CB -0.470 41.499 42.059 -0.150 0.000 0.933 79 L HN 0.140 nan 8.230 nan 0.000 0.449 80 R N -0.540 119.925 120.500 -0.059 0.000 2.290 80 R HA 0.080 4.419 4.340 -0.001 0.000 0.197 80 R C 0.635 176.920 176.300 -0.025 0.000 0.913 80 R CA -0.141 55.938 56.100 -0.035 0.000 1.040 80 R CB 0.188 30.468 30.300 -0.033 0.000 0.992 80 R HN 0.225 nan 8.270 nan 0.000 0.500 81 N N 0.721 119.404 118.700 -0.028 0.000 2.422 81 N HA 0.054 4.794 4.740 -0.001 0.000 0.264 81 N C 0.486 175.994 175.510 -0.004 0.000 1.063 81 N CA 0.124 53.166 53.050 -0.015 0.000 0.959 81 N CB 1.731 40.209 38.487 -0.015 0.000 1.087 81 N HN 0.043 nan 8.380 nan 0.000 0.483 82 A N 4.565 127.385 122.820 0.001 0.000 1.978 82 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 82 A C 1.930 179.522 177.584 0.013 0.000 1.170 82 A CA 1.494 53.535 52.037 0.007 0.000 0.636 82 A CB -0.030 18.973 19.000 0.005 0.000 0.810 82 A HN 0.713 nan 8.150 nan 0.000 0.448 83 K N -0.598 119.810 120.400 0.013 0.000 2.186 83 K HA 0.235 4.555 4.320 -0.001 0.000 0.202 83 K C 1.666 178.284 176.600 0.029 0.000 1.052 83 K CA 0.703 57.002 56.287 0.020 0.000 0.965 83 K CB -0.152 32.360 32.500 0.020 0.000 0.746 83 K HN 0.477 nan 8.250 nan 0.000 0.457 84 L N 0.254 121.493 121.223 0.027 0.000 2.202 84 L HA 0.044 4.384 4.340 -0.001 0.000 0.205 84 L C 2.318 179.232 176.870 0.073 0.000 1.083 84 L CA 0.684 55.551 54.840 0.044 0.000 0.790 84 L CB -0.285 41.789 42.059 0.025 0.000 0.942 84 L HN 0.069 nan 8.230 nan 0.000 0.452 85 K N 0.781 121.208 120.400 0.046 0.000 2.044 85 K HA -0.185 4.135 4.320 -0.001 0.000 0.210 85 K C -0.558 176.111 176.600 0.116 0.000 1.049 85 K CA 1.855 58.182 56.287 0.066 0.000 0.927 85 K CB -0.758 31.758 32.500 0.028 0.000 0.713 85 K HN 0.173 nan 8.250 nan 0.000 0.443 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.402 178.757 177.300 0.091 0.000 1.149 86 P CA 0.950 64.095 63.100 0.075 0.000 0.817 86 P CB 0.024 31.751 31.700 0.045 0.000 0.785 87 V N -1.072 118.902 119.914 0.100 0.000 2.307 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.461 178.642 176.094 0.145 0.000 1.045 87 V CA 1.666 64.029 62.300 0.104 0.000 1.024 87 V CB -1.511 30.366 31.823 0.090 0.000 0.651 87 V HN -0.012 nan 8.190 nan 0.000 0.449 88 Y N 1.504 121.837 120.300 0.054 0.000 2.128 88 Y HA -0.286 4.262 4.550 -0.002 0.000 0.284 88 Y C 2.426 178.357 175.900 0.052 0.000 1.154 88 Y CA 2.198 60.333 58.100 0.057 0.000 1.149 88 Y CB -0.298 38.186 38.460 0.040 0.000 0.976 88 Y HN 0.305 nan 8.280 nan 0.000 0.505 89 D N -0.835 119.695 120.400 0.217 0.000 2.178 89 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 89 D C 2.371 178.694 176.300 0.040 0.000 0.980 89 D CA 1.595 55.667 54.000 0.119 0.000 0.842 89 D CB -0.459 40.413 40.800 0.121 0.000 0.948 89 D HN 0.492 nan 8.370 nan 0.000 0.472 90 S N -0.580 115.150 115.700 0.049 0.000 2.489 90 S HA 0.003 4.472 4.470 -0.001 0.000 0.228 90 S C 1.054 175.685 174.600 0.052 0.000 0.995 90 S CA -0.027 58.201 58.200 0.048 0.000 0.934 90 S CB -0.148 63.086 63.200 0.057 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 2.620 123.847 121.223 0.006 0.000 2.416 91 L HA 0.397 4.736 4.340 -0.001 0.000 0.262 91 L C 0.620 177.443 176.870 -0.078 0.000 1.093 91 L CA -1.006 53.839 54.840 0.008 0.000 0.801 91 L CB 0.459 42.493 42.059 -0.042 0.000 1.191 91 L HN 0.347 nan 8.230 nan 0.000 0.459 92 D N 0.620 120.972 120.400 -0.080 0.000 2.398 92 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 92 D C 0.760 176.951 176.300 -0.181 0.000 1.227 92 D CA -0.100 53.829 54.000 -0.119 0.000 0.980 92 D CB 1.352 42.077 40.800 -0.125 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.610 123.342 122.820 -0.147 0.000 1.940 93 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 93 A C 2.372 179.836 177.584 -0.200 0.000 1.176 93 A CA 1.607 53.564 52.037 -0.134 0.000 0.631 93 A CB -0.882 18.093 19.000 -0.041 0.000 0.814 93 A HN 0.438 nan 8.150 nan 0.000 0.446 94 V N -0.061 119.662 119.914 -0.319 0.000 2.307 94 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 94 V C 2.591 178.343 176.094 -0.569 0.000 1.045 94 V CA 2.174 64.107 62.300 -0.612 0.000 1.024 94 V CB -0.822 30.521 31.823 -0.799 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.175 120.063 120.500 -0.437 0.000 2.120 95 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 95 R C 2.493 178.641 176.300 -0.252 0.000 1.123 95 R CA 1.189 57.075 56.100 -0.358 0.000 0.975 95 R CB -0.354 29.818 30.300 -0.213 0.000 0.866 95 R HN 0.496 nan 8.270 nan 0.000 0.446 96 R N 0.490 120.839 120.500 -0.252 0.000 2.091 96 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 96 R C 2.364 178.619 176.300 -0.075 0.000 1.136 96 R CA 1.440 57.387 56.100 -0.254 0.000 0.959 96 R CB -0.412 29.559 30.300 -0.548 0.000 0.856 96 R HN 0.207 nan 8.270 nan 0.000 0.437 97 A N 1.321 124.062 122.820 -0.132 0.000 1.908 97 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 97 A C 2.382 179.869 177.584 -0.163 0.000 1.181 97 A CA 1.740 53.730 52.037 -0.078 0.000 0.627 97 A CB -0.657 18.348 19.000 0.007 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.445 98 A N -0.841 121.748 122.820 -0.384 0.000 1.972 98 A HA -0.002 4.318 4.320 -0.001 0.000 0.219 98 A C 2.111 179.503 177.584 -0.320 0.000 1.169 98 A CA 1.651 53.343 52.037 -0.574 0.000 0.635 98 A CB -0.492 17.661 19.000 -1.412 0.000 0.810 98 A HN 0.616 nan 8.150 nan 0.000 0.446 99 L N -0.244 120.942 121.223 -0.063 0.000 2.109 99 L HA 0.003 4.343 4.340 -0.001 0.000 0.207 99 L C 2.152 179.095 176.870 0.122 0.000 1.086 99 L CA 1.412 56.381 54.840 0.216 0.000 0.760 99 L CB -0.302 41.954 42.059 0.328 0.000 0.910 99 L HN 0.418 nan 8.230 nan 0.000 0.437 100 I N -0.314 120.318 120.570 0.104 0.000 2.286 100 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 100 I C 2.335 178.497 176.117 0.075 0.000 1.115 100 I CA 1.215 62.566 61.300 0.085 0.000 1.392 100 I CB -0.592 37.444 38.000 0.061 0.000 1.065 100 I HN 0.433 nan 8.210 nan 0.000 0.418 101 N N 1.496 120.214 118.700 0.030 0.000 2.058 101 N HA -0.186 4.553 4.740 -0.001 0.000 0.191 101 N C 1.978 177.560 175.510 0.120 0.000 1.037 101 N CA 1.749 54.835 53.050 0.059 0.000 0.848 101 N CB -0.110 38.399 38.487 0.037 0.000 1.021 101 N HN 0.264 nan 8.380 nan 0.000 0.422 102 M N 0.124 119.748 119.600 0.040 0.000 2.108 102 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 102 M C 2.212 178.479 176.300 -0.054 0.000 1.066 102 M CA 1.162 56.404 55.300 -0.098 0.000 1.107 102 M CB -0.206 32.216 32.600 -0.296 0.000 1.356 102 M HN -0.037 nan 8.290 nan 0.000 0.406 103 V N -0.202 119.719 119.914 0.011 0.000 2.407 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 103 V C 2.093 178.240 176.094 0.088 0.000 1.055 103 V CA 1.861 64.175 62.300 0.024 0.000 1.049 103 V CB -0.800 31.038 31.823 0.025 0.000 0.662 103 V HN 0.377 nan 8.190 nan 0.000 0.455 104 F N 0.612 120.560 119.950 -0.003 0.000 2.134 104 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 104 F C 2.577 178.405 175.800 0.046 0.000 1.097 104 F CA 2.327 60.346 58.000 0.032 0.000 1.264 104 F CB -0.161 38.874 39.000 0.060 0.000 1.001 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N 0.089 120.085 119.800 0.327 0.000 2.049 105 Q HA -0.183 4.156 4.340 -0.001 0.000 0.198 105 Q C 2.064 178.121 176.000 0.096 0.000 0.971 105 Q CA 2.014 57.961 55.803 0.240 0.000 0.833 105 Q CB -0.115 28.788 28.738 0.276 0.000 0.896 105 Q HN 0.634 nan 8.270 nan 0.000 0.434 106 M N -2.473 117.144 119.600 0.029 0.000 2.337 106 M HA 0.382 4.861 4.480 -0.001 0.000 0.256 106 M C 0.354 176.645 176.300 -0.015 0.000 1.075 106 M CA 0.688 55.989 55.300 0.001 0.000 1.024 106 M CB 1.371 33.950 32.600 -0.035 0.000 1.429 106 M HN 0.097 nan 8.290 nan 0.000 0.497 107 G N 2.195 110.975 108.800 -0.033 0.000 2.721 107 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.686 107 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.686 107 G C -0.117 174.766 174.900 -0.028 0.000 1.236 107 G CA 0.047 45.125 45.100 -0.037 0.000 0.786 107 G HN 0.584 nan 8.290 nan 0.000 0.616 108 E N -0.048 120.136 120.200 -0.027 0.000 2.118 108 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 108 E C 2.363 178.960 176.600 -0.005 0.000 0.992 108 E CA 2.033 58.421 56.400 -0.020 0.000 0.804 108 E CB -0.144 29.542 29.700 -0.024 0.000 0.741 108 E HN 0.611 nan 8.360 nan 0.000 0.458 109 T N -0.183 114.370 114.554 -0.001 0.000 2.777 109 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 109 T C 1.661 176.385 174.700 0.039 0.000 1.040 109 T CA 1.115 63.223 62.100 0.014 0.000 1.141 109 T CB -0.488 68.385 68.868 0.008 0.000 0.868 109 T HN 0.409 nan 8.240 nan 0.000 0.444 110 G N 1.092 109.917 108.800 0.041 0.000 2.421 110 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 110 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 110 G C 1.693 176.679 174.900 0.144 0.000 1.171 110 G CA 0.880 46.036 45.100 0.093 0.000 0.775 110 G HN 0.432 nan 8.290 nan 0.000 0.543 111 V N 1.685 121.606 119.914 0.012 0.000 2.407 111 V HA -0.110 4.009 4.120 -0.001 0.000 0.248 111 V C 3.317 179.457 176.094 0.076 0.000 1.055 111 V CA 1.803 64.063 62.300 -0.066 0.000 1.049 111 V CB -0.864 30.865 31.823 -0.157 0.000 0.662 111 V HN 0.467 nan 8.190 nan 0.000 0.455 112 A N 0.644 123.502 122.820 0.063 0.000 2.084 112 A HA -0.125 4.195 4.320 -0.001 0.000 0.221 112 A C 2.251 179.894 177.584 0.098 0.000 1.161 112 A CA 1.778 53.853 52.037 0.064 0.000 0.653 112 A CB -0.909 18.112 19.000 0.035 0.000 0.802 112 A HN 0.574 nan 8.150 nan 0.000 0.457 113 G N -2.182 106.708 108.800 0.148 0.000 2.744 113 G HA2 0.159 4.118 3.960 -0.001 0.000 0.211 113 G HA3 0.159 4.118 3.960 -0.001 0.000 0.211 113 G C 0.311 175.264 174.900 0.089 0.000 1.143 113 G CA -0.058 45.102 45.100 0.101 0.000 0.788 113 G HN 0.364 nan 8.290 nan 0.000 0.534 114 F N 2.149 122.078 119.950 -0.035 0.000 2.733 114 F HA 0.248 4.774 4.527 -0.002 0.000 0.344 114 F C 1.960 177.738 175.800 -0.038 0.000 1.179 114 F CA -0.536 57.443 58.000 -0.036 0.000 1.316 114 F CB -0.416 38.546 39.000 -0.062 0.000 1.577 114 F HN -0.082 nan 8.300 nan 0.000 0.591 115 T N -0.419 114.181 114.554 0.078 0.000 2.624 115 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 115 T C 2.050 176.767 174.700 0.027 0.000 1.041 115 T CA 1.927 64.050 62.100 0.040 0.000 1.159 115 T CB -0.081 68.791 68.868 0.007 0.000 0.863 115 T HN 0.353 nan 8.240 nan 0.000 0.434 116 N N 0.961 119.670 118.700 0.015 0.000 2.120 116 N HA -0.033 4.706 4.740 -0.001 0.000 0.188 116 N C 2.238 177.755 175.510 0.011 0.000 1.024 116 N CA 1.181 54.233 53.050 0.003 0.000 0.852 116 N CB -0.570 37.910 38.487 -0.011 0.000 1.003 116 N HN 0.314 nan 8.380 nan 0.000 0.424 117 S N 1.599 117.330 115.700 0.052 0.000 2.368 117 S HA 0.005 4.474 4.470 -0.001 0.000 0.225 117 S C 2.202 176.785 174.600 -0.028 0.000 1.030 117 S CA 0.640 58.859 58.200 0.033 0.000 0.999 117 S CB -0.359 62.906 63.200 0.108 0.000 0.844 117 S HN 0.242 nan 8.310 nan 0.000 0.459 118 L N 1.207 122.428 121.223 -0.002 0.000 2.042 118 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 118 L C 2.785 179.638 176.870 -0.028 0.000 1.076 118 L CA 1.536 56.362 54.840 -0.023 0.000 0.749 118 L CB -0.520 41.546 42.059 0.012 0.000 0.893 118 L HN 0.288 nan 8.230 nan 0.000 0.432 119 R N 0.351 120.838 120.500 -0.023 0.000 2.092 119 R HA -0.128 4.211 4.340 -0.001 0.000 0.231 119 R C 2.246 178.506 176.300 -0.066 0.000 1.119 119 R CA 1.267 57.346 56.100 -0.036 0.000 0.970 119 R CB -0.104 30.179 30.300 -0.028 0.000 0.864 119 R HN 0.312 nan 8.270 nan 0.000 0.440 120 M N 0.389 119.946 119.600 -0.071 0.000 2.254 120 M HA -0.094 4.386 4.480 -0.001 0.000 0.265 120 M C 2.106 178.311 176.300 -0.159 0.000 1.066 120 M CA 1.262 56.496 55.300 -0.110 0.000 1.123 120 M CB -0.007 32.543 32.600 -0.083 0.000 1.388 120 M HN 0.165 nan 8.290 nan 0.000 0.425 121 L N -0.355 120.807 121.223 -0.103 0.000 2.056 121 L HA -0.215 4.125 4.340 -0.001 0.000 0.207 121 L C 2.625 179.451 176.870 -0.074 0.000 1.078 121 L CA 1.330 56.147 54.840 -0.038 0.000 0.749 121 L CB -0.598 41.446 42.059 -0.025 0.000 0.901 121 L HN 0.385 nan 8.230 nan 0.000 0.433 122 Q N 0.062 119.826 119.800 -0.060 0.000 2.124 122 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 122 Q C 1.993 177.920 176.000 -0.121 0.000 0.977 122 Q CA 1.521 57.296 55.803 -0.047 0.000 0.850 122 Q CB 0.086 28.809 28.738 -0.025 0.000 0.901 122 Q HN 0.541 nan 8.270 nan 0.000 0.429 123 Q N -0.137 119.554 119.800 -0.182 0.000 2.482 123 Q HA -0.008 4.331 4.340 -0.001 0.000 0.209 123 Q C -0.365 175.401 176.000 -0.391 0.000 0.961 123 Q CA 0.379 56.050 55.803 -0.221 0.000 0.945 123 Q CB 0.358 28.990 28.738 -0.177 0.000 1.012 123 Q HN 0.229 nan 8.270 nan 0.000 0.515 124 K N 0.224 120.209 120.400 -0.690 0.000 3.192 124 K HA -0.184 4.135 4.320 -0.001 0.000 0.278 124 K C -0.637 175.131 176.600 -1.386 0.000 1.164 124 K CA 0.456 55.866 56.287 -1.462 0.000 0.816 124 K CB -1.328 30.653 32.500 -0.866 0.000 1.256 124 K HN 0.232 nan 8.250 nan 0.000 0.497 125 R N 0.449 120.447 120.500 -0.836 0.000 3.171 125 R HA 0.104 4.443 4.340 -0.001 0.000 0.241 125 R C 0.705 176.838 176.300 -0.279 0.000 1.421 125 R CA -0.344 55.480 56.100 -0.461 0.000 1.444 125 R CB -0.143 30.006 30.300 -0.251 0.000 1.247 125 R HN 0.268 nan 8.270 nan 0.000 0.636 126 W N 0.841 122.141 121.300 -0.002 0.000 2.333 126 W HA -0.192 4.468 4.660 0.000 0.000 0.316 126 W C 1.226 177.755 176.519 0.016 0.000 1.215 126 W CA 0.622 57.975 57.345 0.012 0.000 1.278 126 W CB -0.107 29.370 29.460 0.028 0.000 1.154 126 W HN 0.380 nan 8.180 nan 0.000 0.486 127 D N 0.132 120.653 120.400 0.201 0.000 2.144 127 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 127 D C 1.792 178.136 176.300 0.074 0.000 0.984 127 D CA 1.598 55.673 54.000 0.124 0.000 0.834 127 D CB -0.453 40.400 40.800 0.089 0.000 0.955 127 D HN 0.345 nan 8.370 nan 0.000 0.465 128 E N 0.565 120.787 120.200 0.037 0.000 2.107 128 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 128 E C 2.103 178.716 176.600 0.021 0.000 0.982 128 E CA 0.863 57.269 56.400 0.011 0.000 0.809 128 E CB -0.088 29.599 29.700 -0.022 0.000 0.756 128 E HN 0.210 nan 8.360 nan 0.000 0.459 129 A N 1.796 124.636 122.820 0.033 0.000 1.933 129 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 129 A C 2.432 180.057 177.584 0.068 0.000 1.175 129 A CA 1.596 53.653 52.037 0.032 0.000 0.628 129 A CB -0.634 18.381 19.000 0.025 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.653 122.231 122.820 0.106 0.000 1.933 130 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 130 A C 2.229 179.848 177.584 0.058 0.000 1.175 130 A CA 1.727 53.836 52.037 0.120 0.000 0.628 130 A CB -0.831 18.250 19.000 0.135 0.000 0.814 130 A HN 0.356 nan 8.150 nan 0.000 0.444 131 V N 0.954 120.887 119.914 0.031 0.000 2.307 131 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 131 V C 2.502 178.587 176.094 -0.016 0.000 1.045 131 V CA 2.129 64.422 62.300 -0.011 0.000 1.024 131 V CB -0.851 30.968 31.823 -0.007 0.000 0.651 131 V HN 0.738 nan 8.190 nan 0.000 0.449 132 N N 0.108 118.819 118.700 0.019 0.000 2.120 132 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 132 N C 1.911 177.484 175.510 0.103 0.000 1.024 132 N CA 1.431 54.503 53.050 0.037 0.000 0.852 132 N CB -0.082 38.428 38.487 0.039 0.000 1.003 132 N HN 0.411 nan 8.380 nan 0.000 0.424 133 L N 0.865 122.187 121.223 0.165 0.000 2.127 133 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 133 L C 2.497 179.562 176.870 0.324 0.000 1.089 133 L CA 1.150 56.207 54.840 0.362 0.000 0.757 133 L CB -0.361 41.933 42.059 0.393 0.000 0.899 133 L HN 0.181 nan 8.230 nan 0.000 0.434 134 A N -0.413 122.399 122.820 -0.013 0.000 2.121 134 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 134 A C 1.291 178.707 177.584 -0.280 0.000 1.154 134 A CA 0.855 52.595 52.037 -0.495 0.000 0.679 134 A CB -0.273 18.221 19.000 -0.844 0.000 0.795 134 A HN 0.292 nan 8.150 nan 0.000 0.458 135 K N 1.703 122.068 120.400 -0.059 0.000 2.333 135 K HA 0.265 4.585 4.320 -0.001 0.000 0.241 135 K C -0.612 176.021 176.600 0.055 0.000 1.193 135 K CA 0.209 56.491 56.287 -0.008 0.000 1.142 135 K CB -0.066 32.421 32.500 -0.022 0.000 1.731 135 K HN 0.488 nan 8.250 nan 0.000 0.344 136 S N -1.021 114.770 115.700 0.153 0.000 2.570 136 S HA 0.295 4.764 4.470 -0.001 0.000 0.270 136 S C 0.538 175.295 174.600 0.262 0.000 1.149 136 S CA -1.165 57.156 58.200 0.201 0.000 0.837 136 S CB 2.039 65.506 63.200 0.445 0.000 1.124 136 S HN 0.481 nan 8.310 nan 0.000 0.465 137 R N -0.249 120.387 120.500 0.227 0.000 2.096 137 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 137 R C 1.885 178.368 176.300 0.305 0.000 1.127 137 R CA 1.941 58.170 56.100 0.216 0.000 0.968 137 R CB -0.481 29.923 30.300 0.174 0.000 0.861 137 R HN 0.796 nan 8.270 nan 0.000 0.440 138 W N 0.706 122.146 121.300 0.232 0.000 2.302 138 W HA -0.330 4.330 4.660 0.000 0.000 0.320 138 W C 1.866 178.530 176.519 0.241 0.000 1.241 138 W CA 2.053 59.550 57.345 0.254 0.000 1.264 138 W CB -1.014 28.668 29.460 0.370 0.000 1.154 138 W HN 0.213 nan 8.180 nan 0.000 0.483 139 Y N 1.533 121.812 120.300 -0.035 0.000 2.242 139 Y HA -0.196 4.353 4.550 -0.001 0.000 0.291 139 Y C 2.141 177.943 175.900 -0.164 0.000 1.137 139 Y CA 2.655 60.560 58.100 -0.324 0.000 1.181 139 Y CB -0.911 37.471 38.460 -0.129 0.000 0.989 139 Y HN 0.043 nan 8.280 nan 0.000 0.527 140 N N -0.586 118.181 118.700 0.111 0.000 2.244 140 N HA -0.169 4.571 4.740 -0.001 0.000 0.183 140 N C 1.639 177.111 175.510 -0.063 0.000 1.016 140 N CA 1.354 54.415 53.050 0.018 0.000 0.866 140 N CB -0.053 38.495 38.487 0.102 0.000 0.980 140 N HN 0.362 nan 8.380 nan 0.000 0.430 141 Q N -0.487 119.297 119.800 -0.027 0.000 2.163 141 Q HA 0.049 4.389 4.340 -0.001 0.000 0.198 141 Q C 0.536 176.486 176.000 -0.083 0.000 0.954 141 Q CA 1.102 56.888 55.803 -0.028 0.000 0.851 141 Q CB -0.015 28.748 28.738 0.041 0.000 0.928 141 Q HN 0.434 nan 8.270 nan 0.000 0.459 142 T N -1.758 112.703 114.554 -0.155 0.000 3.504 142 T HA 0.279 4.629 4.350 -0.001 0.000 0.286 142 T C -2.277 172.202 174.700 -0.367 0.000 1.530 142 T CA -1.533 60.455 62.100 -0.186 0.000 1.652 142 T CB 1.250 70.073 68.868 -0.075 0.000 0.895 142 T HN -0.103 nan 8.240 nan 0.000 0.674 143 P HA -0.111 nan 4.420 nan 0.000 0.215 143 P C 1.255 178.275 177.300 -0.466 0.000 1.153 143 P CA 1.131 63.825 63.100 -0.678 0.000 0.853 143 P CB 0.216 31.525 31.700 -0.652 0.000 0.788 144 N N -0.043 118.485 118.700 -0.287 0.000 2.084 144 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 144 N C 2.044 177.448 175.510 -0.177 0.000 1.030 144 N CA 1.085 54.015 53.050 -0.201 0.000 0.849 144 N CB -0.770 37.633 38.487 -0.140 0.000 1.012 144 N HN 0.211 nan 8.380 nan 0.000 0.423 145 R N 0.968 121.378 120.500 -0.150 0.000 2.066 145 R HA -0.002 4.337 4.340 -0.001 0.000 0.232 145 R C 2.109 178.353 176.300 -0.092 0.000 1.131 145 R CA 1.484 57.546 56.100 -0.063 0.000 0.955 145 R CB -0.328 29.988 30.300 0.027 0.000 0.851 145 R HN 0.141 nan 8.270 nan 0.000 0.432 146 A N 1.353 123.965 122.820 -0.347 0.000 1.892 146 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 146 A C 2.075 179.536 177.584 -0.204 0.000 1.188 146 A CA 1.945 53.590 52.037 -0.654 0.000 0.631 146 A CB -0.516 17.692 19.000 -1.319 0.000 0.822 146 A HN 0.421 nan 8.150 nan 0.000 0.447 147 K N -0.810 119.507 120.400 -0.138 0.000 2.103 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 147 K C 2.360 178.960 176.600 0.001 0.000 1.048 147 K CA 1.522 57.814 56.287 0.008 0.000 0.930 147 K CB -0.187 32.294 32.500 -0.031 0.000 0.716 147 K HN 0.429 nan 8.250 nan 0.000 0.444 148 R N 0.258 120.715 120.500 -0.072 0.000 2.073 148 R HA -0.108 4.232 4.340 -0.001 0.000 0.234 148 R C 2.308 178.644 176.300 0.060 0.000 1.134 148 R CA 1.398 57.411 56.100 -0.144 0.000 0.952 148 R CB -0.510 29.536 30.300 -0.423 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.494 121.522 119.914 0.191 0.000 2.343 149 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 149 V C 2.268 178.500 176.094 0.232 0.000 1.051 149 V CA 1.679 64.129 62.300 0.251 0.000 1.036 149 V CB -0.388 31.698 31.823 0.439 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N -0.132 120.642 120.570 0.340 0.000 2.286 150 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 150 I C 2.503 178.762 176.117 0.237 0.000 1.115 150 I CA 1.760 63.286 61.300 0.376 0.000 1.392 150 I CB -0.605 37.580 38.000 0.307 0.000 1.065 150 I HN 0.286 nan 8.210 nan 0.000 0.418 151 T N -0.069 114.563 114.554 0.129 0.000 2.821 151 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 151 T C 1.912 176.624 174.700 0.021 0.000 1.046 151 T CA 1.887 64.026 62.100 0.067 0.000 1.139 151 T CB -0.273 68.611 68.868 0.027 0.000 0.871 151 T HN 0.377 nan 8.240 nan 0.000 0.454 152 T N 1.713 116.265 114.554 -0.004 0.000 2.708 152 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 152 T C 1.547 176.112 174.700 -0.226 0.000 1.037 152 T CA 1.067 63.075 62.100 -0.154 0.000 1.146 152 T CB -0.461 68.296 68.868 -0.185 0.000 0.865 152 T HN 0.256 nan 8.240 nan 0.000 0.435 153 F N 1.221 121.114 119.950 -0.094 0.000 2.146 153 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 153 F C 2.594 178.278 175.800 -0.193 0.000 1.096 153 F CA 0.561 58.480 58.000 -0.135 0.000 1.275 153 F CB -0.441 38.583 39.000 0.039 0.000 1.008 153 F HN -0.027 nan 8.300 nan 0.000 0.480 154 R N -0.124 120.454 120.500 0.130 0.000 2.070 154 R HA -0.155 4.184 4.340 -0.001 0.000 0.233 154 R C 2.269 178.523 176.300 -0.077 0.000 1.137 154 R CA 2.221 58.376 56.100 0.092 0.000 0.945 154 R CB -0.549 29.821 30.300 0.117 0.000 0.845 154 R HN 0.420 nan 8.270 nan 0.000 0.430 155 T N -4.132 110.349 114.554 -0.122 0.000 3.044 155 T HA 0.130 4.479 4.350 -0.001 0.000 0.255 155 T C 1.349 175.881 174.700 -0.280 0.000 1.073 155 T CA 0.732 62.736 62.100 -0.160 0.000 1.125 155 T CB 0.387 69.202 68.868 -0.088 0.000 0.908 155 T HN 0.425 nan 8.240 nan 0.000 0.480 156 G N 1.773 110.348 108.800 -0.376 0.000 2.160 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.251 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.251 156 G C 0.248 174.915 174.900 -0.388 0.000 1.008 156 G CA 0.867 45.700 45.100 -0.445 0.000 0.724 156 G HN 1.255 nan 8.290 nan 0.000 0.514 157 T N -4.659 109.703 114.554 -0.321 0.000 2.888 157 T HA 0.592 4.942 4.350 -0.001 0.000 0.288 157 T C 0.386 174.934 174.700 -0.254 0.000 1.063 157 T CA -0.495 61.447 62.100 -0.263 0.000 1.010 157 T CB 1.369 70.186 68.868 -0.085 0.000 1.214 157 T HN 0.294 nan 8.240 nan 0.000 0.533 158 W N 0.340 121.642 121.300 0.003 0.000 3.325 158 W HA 0.246 4.906 4.660 -0.000 0.000 0.370 158 W C 0.903 177.485 176.519 0.104 0.000 1.169 158 W CA -0.564 56.819 57.345 0.063 0.000 1.874 158 W CB 0.055 29.532 29.460 0.028 0.000 1.076 158 W HN 0.735 nan 8.180 nan 0.000 0.684 159 D N 0.957 121.487 120.400 0.218 0.000 2.149 159 D HA -0.257 4.383 4.640 -0.001 0.000 0.194 159 D C 2.220 178.589 176.300 0.115 0.000 1.001 159 D CA 1.907 55.992 54.000 0.142 0.000 0.849 159 D CB -0.705 40.135 40.800 0.067 0.000 0.939 159 D HN 0.207 nan 8.370 nan 0.000 0.449 160 A N -0.467 122.408 122.820 0.091 0.000 2.070 160 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 160 A C 1.451 178.904 177.584 -0.219 0.000 1.159 160 A CA 0.984 52.966 52.037 -0.092 0.000 0.656 160 A CB -0.631 18.261 19.000 -0.181 0.000 0.800 160 A HN 0.311 nan 8.150 nan 0.000 0.453 161 Y N -0.559 119.804 120.300 0.105 0.000 2.458 161 Y HA 0.242 4.792 4.550 -0.001 0.000 0.256 161 Y C 1.000 176.925 175.900 0.042 0.000 1.159 161 Y CA 0.017 58.165 58.100 0.079 0.000 1.261 161 Y CB 0.327 38.859 38.460 0.120 0.000 1.119 161 Y HN 0.143 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543