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 1l35_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRcD EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNc 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 0.000 175.744 176.300 -0.926 0.000 1.140 1 M CA 0.000 54.762 55.300 -0.896 0.000 0.988 1 M CB 0.000 31.710 32.600 -1.483 0.000 1.302 2 N N 2.017 120.281 118.700 -0.728 0.000 2.934 2 N HA 0.495 5.234 4.740 -0.001 0.000 0.253 2 N C -0.109 175.257 175.510 -0.240 0.000 1.466 2 N CA -0.702 52.152 53.050 -0.325 0.000 0.858 2 N CB 0.346 38.799 38.487 -0.056 0.000 1.459 2 N HN 0.618 nan 8.380 nan 0.000 0.532 3 I N -0.288 120.255 120.570 -0.045 0.000 2.208 3 I HA -0.050 4.119 4.170 -0.001 0.000 0.245 3 I C 1.138 177.128 176.117 -0.212 0.000 1.097 3 I CA 1.472 62.689 61.300 -0.138 0.000 1.363 3 I CB -0.498 37.381 38.000 -0.201 0.000 1.051 3 I HN 0.610 nan 8.210 nan 0.000 0.413 4 F N 0.913 120.794 119.950 -0.115 0.000 2.102 4 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 4 F C 2.534 178.373 175.800 0.065 0.000 1.105 4 F CA 1.917 59.902 58.000 -0.025 0.000 1.239 4 F CB -0.759 38.208 39.000 -0.055 0.000 0.991 4 F HN 0.094 nan 8.300 nan 0.000 0.474 5 E N -0.189 120.078 120.200 0.110 0.000 2.150 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 5 E C 2.188 178.733 176.600 -0.093 0.000 0.985 5 E CA 1.118 57.511 56.400 -0.012 0.000 0.814 5 E CB -0.239 29.379 29.700 -0.135 0.000 0.752 5 E HN 0.421 nan 8.360 nan 0.000 0.466 6 M N 0.614 120.081 119.600 -0.222 0.000 2.067 6 M HA -0.193 4.287 4.480 -0.001 0.000 0.260 6 M C 2.072 178.298 176.300 -0.123 0.000 1.069 6 M CA 1.582 56.672 55.300 -0.350 0.000 1.117 6 M CB -0.013 32.312 32.600 -0.457 0.000 1.334 6 M HN 0.135 nan 8.290 nan 0.000 0.407 7 L N -0.244 120.932 121.223 -0.078 0.000 2.141 7 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 7 L C 2.630 179.458 176.870 -0.070 0.000 1.094 7 L CA 1.075 55.871 54.840 -0.074 0.000 0.763 7 L CB -0.578 41.364 42.059 -0.195 0.000 0.908 7 L HN 0.342 nan 8.230 nan 0.000 0.437 8 R N -0.531 119.950 120.500 -0.032 0.000 2.120 8 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 8 R C 2.353 178.624 176.300 -0.049 0.000 1.123 8 R CA 1.715 57.734 56.100 -0.135 0.000 0.975 8 R CB -0.993 29.278 30.300 -0.049 0.000 0.866 8 R HN 0.392 nan 8.270 nan 0.000 0.446 9 c N 0.109 118.723 118.600 0.023 0.000 2.466 9 c HA -0.018 4.552 4.570 -0.001 0.000 0.278 9 c C 1.864 176.012 174.090 0.098 0.000 1.288 9 c CA 1.018 57.397 56.329 0.084 0.000 1.722 9 c CB -0.766 41.866 42.510 0.202 0.000 2.017 9 c HN 0.554 nan 8.230 nan 0.000 0.488 10 D N 0.066 120.548 120.400 0.136 0.000 2.149 10 D HA -0.056 4.583 4.640 -0.001 0.000 0.201 10 D C 2.183 178.537 176.300 0.089 0.000 0.972 10 D CA 1.119 55.200 54.000 0.135 0.000 0.835 10 D CB -0.326 40.591 40.800 0.195 0.000 0.966 10 D HN 0.618 nan 8.370 nan 0.000 0.476 11 E N -0.025 120.208 120.200 0.054 0.000 2.364 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.196 11 E C 1.322 177.936 176.600 0.022 0.000 0.990 11 E CA 0.415 56.861 56.400 0.078 0.000 0.886 11 E CB 0.938 30.693 29.700 0.091 0.000 0.866 11 E HN 0.185 nan 8.360 nan 0.000 0.493 12 G N 1.612 110.392 108.800 -0.034 0.000 2.782 12 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.228 12 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.228 12 G C -1.032 173.815 174.900 -0.088 0.000 1.372 12 G CA -0.185 44.877 45.100 -0.065 0.000 0.862 12 G HN 0.159 nan 8.290 nan 0.000 0.547 13 L N 0.083 121.251 121.223 -0.092 0.000 2.441 13 L HA 0.834 5.174 4.340 -0.001 0.000 0.270 13 L C -0.048 176.776 176.870 -0.077 0.000 0.973 13 L CA -0.634 54.163 54.840 -0.073 0.000 0.842 13 L CB 1.542 43.563 42.059 -0.063 0.000 1.239 13 L HN 0.751 nan 8.230 nan 0.000 0.406 14 R N 5.479 125.951 120.500 -0.047 0.000 2.513 14 R HA 0.485 4.824 4.340 -0.001 0.000 0.301 14 R C 0.127 176.467 176.300 0.066 0.000 0.968 14 R CA -0.691 55.375 56.100 -0.056 0.000 0.872 14 R CB 1.889 32.012 30.300 -0.295 0.000 1.177 14 R HN 0.709 nan 8.270 nan 0.000 0.444 15 L N 1.345 122.595 121.223 0.045 0.000 2.567 15 L HA 0.165 4.504 4.340 -0.001 0.000 0.225 15 L C 0.516 177.434 176.870 0.080 0.000 1.119 15 L CA 0.533 55.409 54.840 0.060 0.000 0.871 15 L CB -0.111 41.968 42.059 0.032 0.000 1.036 15 L HN 0.357 nan 8.230 nan 0.000 0.459 16 K N 0.583 121.046 120.400 0.106 0.000 2.318 16 K HA 0.447 4.766 4.320 -0.001 0.000 0.249 16 K C -0.280 176.441 176.600 0.202 0.000 0.942 16 K CA -0.619 55.737 56.287 0.115 0.000 0.808 16 K CB 1.560 34.109 32.500 0.082 0.000 1.189 16 K HN -0.141 nan 8.250 nan 0.000 0.428 17 I N 5.007 125.669 120.570 0.153 0.000 2.845 17 I HA -0.039 4.130 4.170 -0.001 0.000 0.296 17 I C -0.119 176.171 176.117 0.289 0.000 1.216 17 I CA 0.610 62.010 61.300 0.167 0.000 1.438 17 I CB -0.185 37.841 38.000 0.042 0.000 1.342 17 I HN 0.662 nan 8.210 nan 0.000 0.577 18 Y N 4.390 124.791 120.300 0.168 0.000 2.677 18 Y HA 0.628 5.177 4.550 -0.001 0.000 0.334 18 Y C -1.175 174.841 175.900 0.194 0.000 1.154 18 Y CA -1.508 56.689 58.100 0.163 0.000 1.070 18 Y CB 1.043 39.562 38.460 0.098 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 2.199 122.734 120.400 0.224 0.000 2.159 19 K HA 0.205 4.524 4.320 -0.001 0.000 0.266 19 K C -0.978 175.676 176.600 0.090 0.000 0.975 19 K CA -0.819 55.473 56.287 0.008 0.000 0.865 19 K CB 1.268 33.734 32.500 -0.056 0.000 1.087 19 K HN 0.851 nan 8.250 nan 0.000 0.446 20 D N 0.547 120.920 120.400 -0.045 0.000 2.447 20 D HA -0.053 4.587 4.640 -0.001 0.000 0.265 20 D C 1.152 177.469 176.300 0.029 0.000 1.250 20 D CA -0.222 53.816 54.000 0.064 0.000 1.046 20 D CB 0.180 40.999 40.800 0.032 0.000 1.095 20 D HN 0.570 nan 8.370 nan 0.000 0.555 21 T N -2.512 112.071 114.554 0.049 0.000 2.803 21 T HA -0.179 4.170 4.350 -0.001 0.000 0.269 21 T C 1.113 175.764 174.700 -0.081 0.000 1.052 21 T CA 1.085 63.187 62.100 0.004 0.000 1.136 21 T CB -0.313 68.574 68.868 0.032 0.000 0.864 21 T HN 0.449 nan 8.240 nan 0.000 0.467 22 E N 1.097 121.200 120.200 -0.160 0.000 2.489 22 E HA 0.224 4.573 4.350 -0.001 0.000 0.193 22 E C 1.654 177.886 176.600 -0.612 0.000 1.057 22 E CA 0.574 56.748 56.400 -0.377 0.000 0.866 22 E CB -0.099 29.304 29.700 -0.494 0.000 0.916 22 E HN 0.783 nan 8.360 nan 0.000 0.500 23 G N 1.108 109.657 108.800 -0.418 0.000 2.132 23 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.234 23 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.234 23 G C -0.130 174.523 174.900 -0.412 0.000 0.989 23 G CA -0.035 44.838 45.100 -0.378 0.000 0.676 23 G HN 0.300 nan 8.290 nan 0.000 0.522 24 Y N -0.637 119.542 120.300 -0.202 0.000 2.352 24 Y HA 0.556 5.105 4.550 -0.001 0.000 0.326 24 Y C 1.021 176.757 175.900 -0.272 0.000 1.166 24 Y CA -1.432 56.517 58.100 -0.251 0.000 1.182 24 Y CB 0.853 39.230 38.460 -0.138 0.000 1.216 24 Y HN 0.163 nan 8.280 nan 0.000 0.474 25 Y N 2.003 122.344 120.300 0.069 0.000 2.650 25 Y HA 0.079 4.628 4.550 -0.002 0.000 0.331 25 Y C 0.447 176.259 175.900 -0.148 0.000 1.165 25 Y CA 0.363 58.431 58.100 -0.055 0.000 1.473 25 Y CB 0.324 38.774 38.460 -0.016 0.000 1.224 25 Y HN 0.546 nan 8.280 nan 0.000 0.533 26 T N 4.754 119.216 114.554 -0.154 0.000 2.864 26 T HA 0.672 5.021 4.350 -0.001 0.000 0.299 26 T C -1.271 173.248 174.700 -0.301 0.000 1.166 26 T CA -0.726 61.169 62.100 -0.341 0.000 1.007 26 T CB 2.198 70.652 68.868 -0.690 0.000 1.219 26 T HN 0.523 nan 8.240 nan 0.000 0.506 27 I N -0.546 120.016 120.570 -0.013 0.000 3.181 27 I HA 0.594 4.763 4.170 -0.001 0.000 0.311 27 I C 0.659 176.968 176.117 0.320 0.000 1.287 27 I CA 0.370 61.803 61.300 0.221 0.000 0.958 27 I CB 1.606 39.705 38.000 0.165 0.000 1.294 27 I HN 0.915 nan 8.210 nan 0.000 0.467 28 G N 4.011 112.982 108.800 0.286 0.000 2.591 28 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.298 28 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.298 28 G C 0.001 175.013 174.900 0.186 0.000 1.195 28 G CA 0.467 45.684 45.100 0.194 0.000 0.989 28 G HN 0.775 nan 8.290 nan 0.000 0.551 29 I N 2.621 123.263 120.570 0.119 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 29 I C 1.450 177.716 176.117 0.247 0.000 1.128 29 I CA 0.788 62.080 61.300 -0.013 0.000 1.261 29 I CB 0.111 37.762 38.000 -0.581 0.000 1.529 29 I HN 1.719 nan 8.210 nan 0.000 0.557 30 G N 2.724 111.725 108.800 0.335 0.000 2.179 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G C 0.220 175.262 174.900 0.235 0.000 1.010 30 G CA 0.044 45.370 45.100 0.376 0.000 0.736 30 G HN 0.744 nan 8.290 nan 0.000 0.513 31 H N -0.201 118.960 119.070 0.152 0.000 3.004 31 H HA 0.500 5.055 4.556 -0.001 0.000 0.267 31 H C 0.754 176.071 175.328 -0.018 0.000 1.165 31 H CA -0.753 55.327 56.048 0.054 0.000 1.450 31 H CB 0.209 30.029 29.762 0.097 0.000 1.488 31 H HN 0.358 nan 8.280 nan 0.000 0.478 32 L N 5.602 126.541 121.223 -0.473 0.000 2.513 32 L HA 0.026 4.365 4.340 -0.001 0.000 0.272 32 L C -0.051 176.606 176.870 -0.356 0.000 1.187 32 L CA 0.525 55.164 54.840 -0.334 0.000 0.895 32 L CB 0.231 42.123 42.059 -0.277 0.000 1.147 32 L HN 0.843 nan 8.230 nan 0.000 0.483 33 L N 3.020 124.171 121.223 -0.119 0.000 2.189 33 L HA 0.225 4.564 4.340 -0.001 0.000 0.199 33 L C 0.842 177.688 176.870 -0.040 0.000 1.074 33 L CA 0.825 55.653 54.840 -0.019 0.000 0.783 33 L CB -0.105 41.990 42.059 0.061 0.000 0.955 33 L HN 0.790 nan 8.230 nan 0.000 0.460 34 T N -1.883 112.652 114.554 -0.030 0.000 2.886 34 T HA 0.210 4.559 4.350 -0.001 0.000 0.330 34 T C -0.365 174.260 174.700 -0.126 0.000 1.488 34 T CA -0.650 61.415 62.100 -0.057 0.000 1.054 34 T CB 1.579 70.461 68.868 0.023 0.000 1.348 34 T HN -0.004 nan 8.240 nan 0.000 0.489 35 K N 1.143 121.382 120.400 -0.268 0.000 2.393 35 K HA 0.182 4.502 4.320 -0.001 0.000 0.193 35 K C 0.989 177.535 176.600 -0.091 0.000 1.026 35 K CA -0.051 55.936 56.287 -0.500 0.000 1.064 35 K CB 0.343 32.413 32.500 -0.717 0.000 0.833 35 K HN 0.528 nan 8.250 nan 0.000 0.521 36 S N 1.741 117.443 115.700 0.002 0.000 2.572 36 S HA 0.114 4.583 4.470 -0.001 0.000 0.279 36 S C -1.836 172.867 174.600 0.172 0.000 1.341 36 S CA -1.207 57.039 58.200 0.076 0.000 1.043 36 S CB 0.786 64.020 63.200 0.056 0.000 0.887 36 S HN -0.091 nan 8.310 nan 0.000 0.516 37 P HA 0.132 nan 4.420 nan 0.000 0.249 37 P C 0.058 177.531 177.300 0.288 0.000 1.229 37 P CA 0.174 63.379 63.100 0.175 0.000 0.788 37 P CB 0.004 31.762 31.700 0.096 0.000 1.072 38 S N 0.540 116.374 115.700 0.223 0.000 2.465 38 S HA 0.173 4.642 4.470 -0.001 0.000 0.279 38 S C 1.044 175.687 174.600 0.071 0.000 1.201 38 S CA -0.679 57.610 58.200 0.150 0.000 1.053 38 S CB 0.127 63.367 63.200 0.065 0.000 0.953 38 S HN -0.093 nan 8.310 nan 0.000 0.488 39 L N 5.956 127.148 121.223 -0.050 0.000 2.265 39 L HA 0.015 4.355 4.340 -0.001 0.000 0.215 39 L C 1.825 178.533 176.870 -0.270 0.000 1.117 39 L CA 1.722 56.290 54.840 -0.452 0.000 0.782 39 L CB -0.558 41.310 42.059 -0.318 0.000 0.914 39 L HN 0.663 nan 8.230 nan 0.000 0.441 40 N N 0.216 118.845 118.700 -0.118 0.000 2.135 40 N HA -0.083 4.656 4.740 -0.001 0.000 0.186 40 N C 1.886 177.354 175.510 -0.069 0.000 1.027 40 N CA 1.451 54.454 53.050 -0.078 0.000 0.849 40 N CB -0.347 38.118 38.487 -0.036 0.000 1.002 40 N HN 0.505 nan 8.380 nan 0.000 0.425 41 A N 1.252 124.045 122.820 -0.044 0.000 1.917 41 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 41 A C 2.371 179.929 177.584 -0.043 0.000 1.182 41 A CA 2.174 54.197 52.037 -0.023 0.000 0.633 41 A CB -0.834 18.174 19.000 0.013 0.000 0.819 41 A HN 0.343 nan 8.150 nan 0.000 0.448 42 A N -0.409 122.348 122.820 -0.105 0.000 1.902 42 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 42 A C 2.101 179.618 177.584 -0.111 0.000 1.181 42 A CA 1.890 53.846 52.037 -0.136 0.000 0.623 42 A CB -0.408 18.372 19.000 -0.367 0.000 0.818 42 A HN 0.548 nan 8.150 nan 0.000 0.443 43 K N -0.301 120.021 120.400 -0.131 0.000 2.097 43 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 43 K C 2.420 178.994 176.600 -0.043 0.000 1.050 43 K CA 1.294 57.533 56.287 -0.080 0.000 0.938 43 K CB -0.180 32.273 32.500 -0.079 0.000 0.718 43 K HN 0.468 nan 8.250 nan 0.000 0.442 44 S N 0.895 116.572 115.700 -0.039 0.000 2.368 44 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 44 S C 1.845 176.439 174.600 -0.009 0.000 1.029 44 S CA 1.121 59.309 58.200 -0.021 0.000 0.988 44 S CB -0.090 63.099 63.200 -0.019 0.000 0.838 44 S HN 0.172 nan 8.310 nan 0.000 0.462 45 E N 0.887 121.083 120.200 -0.006 0.000 2.077 45 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 45 E C 2.076 178.691 176.600 0.026 0.000 0.989 45 E CA 0.850 57.258 56.400 0.013 0.000 0.800 45 E CB -0.658 29.054 29.700 0.020 0.000 0.746 45 E HN 0.492 nan 8.360 nan 0.000 0.452 46 L N 1.927 123.160 121.223 0.017 0.000 1.989 46 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 46 L C 1.588 178.461 176.870 0.006 0.000 1.071 46 L CA 1.983 56.835 54.840 0.020 0.000 0.749 46 L CB -0.582 41.483 42.059 0.011 0.000 0.890 46 L HN -0.073 nan 8.230 nan 0.000 0.431 47 D N -0.318 120.081 120.400 -0.002 0.000 2.123 47 D HA -0.249 4.390 4.640 -0.001 0.000 0.196 47 D C 2.135 178.434 176.300 -0.002 0.000 0.992 47 D CA 1.582 55.580 54.000 -0.004 0.000 0.833 47 D CB -0.140 40.656 40.800 -0.007 0.000 0.954 47 D HN 0.455 nan 8.370 nan 0.000 0.455 48 K N 0.646 121.048 120.400 0.002 0.000 2.097 48 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 48 K C 1.932 178.535 176.600 0.005 0.000 1.049 48 K CA 1.339 57.629 56.287 0.004 0.000 0.933 48 K CB -0.021 32.483 32.500 0.007 0.000 0.717 48 K HN 0.032 nan 8.250 nan 0.000 0.442 49 A N 0.878 123.702 122.820 0.007 0.000 1.968 49 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 49 A C 1.916 179.483 177.584 -0.027 0.000 1.169 49 A CA 0.937 52.970 52.037 -0.007 0.000 0.638 49 A CB -0.185 18.806 19.000 -0.015 0.000 0.812 49 A HN 0.313 nan 8.150 nan 0.000 0.446 50 I N -1.589 118.969 120.570 -0.021 0.000 3.035 50 I HA 0.129 4.298 4.170 -0.001 0.000 0.271 50 I C 1.750 177.861 176.117 -0.010 0.000 1.190 50 I CA 1.337 62.626 61.300 -0.019 0.000 1.472 50 I CB -1.126 36.864 38.000 -0.017 0.000 1.116 50 I HN 0.502 nan 8.210 nan 0.000 0.443 51 G N 2.849 111.645 108.800 -0.006 0.000 2.132 51 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.228 51 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.228 51 G C 0.376 175.274 174.900 -0.003 0.000 1.000 51 G CA 0.460 45.558 45.100 -0.004 0.000 0.693 51 G HN 0.587 nan 8.290 nan 0.000 0.515 52 R N -1.895 118.604 120.500 -0.003 0.000 2.728 52 R HA 0.474 4.813 4.340 -0.001 0.000 0.274 52 R C -1.263 175.035 176.300 -0.003 0.000 1.030 52 R CA -0.907 55.191 56.100 -0.003 0.000 0.876 52 R CB 0.147 30.446 30.300 -0.002 0.000 1.259 52 R HN 0.007 nan 8.270 nan 0.000 0.468 53 N N 0.695 119.393 118.700 -0.003 0.000 2.399 53 N HA 0.056 4.795 4.740 -0.001 0.000 0.259 53 N C 0.536 176.044 175.510 -0.003 0.000 1.160 53 N CA 0.354 53.402 53.050 -0.004 0.000 0.946 53 N CB 1.359 39.843 38.487 -0.004 0.000 1.156 53 N HN 0.665 nan 8.380 nan 0.000 0.489 54 T N -0.349 114.203 114.554 -0.004 0.000 3.051 54 T HA 0.056 4.405 4.350 -0.001 0.000 0.255 54 T C 0.908 175.607 174.700 -0.001 0.000 1.085 54 T CA -0.071 62.029 62.100 -0.001 0.000 1.109 54 T CB -0.050 68.819 68.868 0.001 0.000 0.921 54 T HN 0.493 nan 8.240 nan 0.000 0.488 55 N N 1.010 119.706 118.700 -0.006 0.000 2.741 55 N HA -0.171 4.569 4.740 -0.001 0.000 0.250 55 N C 0.989 176.495 175.510 -0.007 0.000 1.115 55 N CA 1.473 54.518 53.050 -0.008 0.000 0.724 55 N CB -1.600 36.885 38.487 -0.003 0.000 1.090 55 N HN 1.154 nan 8.380 nan 0.000 0.558 56 G N -3.086 105.709 108.800 -0.009 0.000 2.179 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 56 G C -0.081 174.831 174.900 0.019 0.000 0.977 56 G CA 0.450 45.548 45.100 -0.004 0.000 0.641 56 G HN 0.888 nan 8.290 nan 0.000 0.533 57 V N 1.745 121.670 119.914 0.018 0.000 2.735 57 V HA 0.799 4.918 4.120 -0.001 0.000 0.310 57 V C 0.440 176.549 176.094 0.025 0.000 1.061 57 V CA -0.391 61.925 62.300 0.028 0.000 0.913 57 V CB 1.948 33.784 31.823 0.022 0.000 1.005 57 V HN 0.738 nan 8.190 nan 0.000 0.428 58 I N 0.732 121.321 120.570 0.032 0.000 3.108 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.312 58 I C 0.267 176.399 176.117 0.025 0.000 1.095 58 I CA -0.612 60.703 61.300 0.026 0.000 1.000 58 I CB 2.475 40.492 38.000 0.028 0.000 1.229 58 I HN 0.664 nan 8.210 nan 0.000 0.454 59 T N -1.112 113.454 114.554 0.020 0.000 2.862 59 T HA 0.309 4.658 4.350 -0.001 0.000 0.276 59 T C 0.791 175.505 174.700 0.023 0.000 0.974 59 T CA -0.435 61.676 62.100 0.018 0.000 0.966 59 T CB 1.642 70.518 68.868 0.013 0.000 1.072 59 T HN 0.879 nan 8.240 nan 0.000 0.538 60 K N 0.234 120.645 120.400 0.019 0.000 2.026 60 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 60 K C 1.663 178.282 176.600 0.031 0.000 1.048 60 K CA 2.104 58.404 56.287 0.022 0.000 0.929 60 K CB -0.509 31.999 32.500 0.014 0.000 0.713 60 K HN 0.698 nan 8.250 nan 0.000 0.439 61 D N 0.309 120.724 120.400 0.025 0.000 2.104 61 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 61 D C 1.720 178.041 176.300 0.035 0.000 0.994 61 D CA 1.515 55.531 54.000 0.027 0.000 0.830 61 D CB 0.084 40.893 40.800 0.016 0.000 0.959 61 D HN 0.327 nan 8.370 nan 0.000 0.452 62 E N 0.156 120.373 120.200 0.028 0.000 2.051 62 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 62 E C 2.159 178.781 176.600 0.037 0.000 0.991 62 E CA 0.957 57.371 56.400 0.023 0.000 0.799 62 E CB -0.120 29.588 29.700 0.014 0.000 0.748 62 E HN 0.263 nan 8.360 nan 0.000 0.449 63 A N 1.256 124.107 122.820 0.051 0.000 1.908 63 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 63 A C 1.929 179.595 177.584 0.136 0.000 1.181 63 A CA 1.696 53.779 52.037 0.077 0.000 0.627 63 A CB -0.445 18.594 19.000 0.065 0.000 0.818 63 A HN 0.175 nan 8.150 nan 0.000 0.445 64 E N -0.789 119.490 120.200 0.133 0.000 2.150 64 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 64 E C 2.068 178.789 176.600 0.201 0.000 0.985 64 E CA 1.298 57.822 56.400 0.206 0.000 0.814 64 E CB -0.061 29.724 29.700 0.142 0.000 0.752 64 E HN 0.676 nan 8.360 nan 0.000 0.466 65 K N 0.919 121.389 120.400 0.117 0.000 2.025 65 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 65 K C 2.011 178.673 176.600 0.105 0.000 1.049 65 K CA 0.890 57.230 56.287 0.087 0.000 0.933 65 K CB -0.041 32.484 32.500 0.041 0.000 0.714 65 K HN 0.053 nan 8.250 nan 0.000 0.438 66 L N 0.215 121.488 121.223 0.083 0.000 2.079 66 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 66 L C 2.383 179.400 176.870 0.246 0.000 1.081 66 L CA 1.473 56.337 54.840 0.040 0.000 0.752 66 L CB -0.468 41.502 42.059 -0.148 0.000 0.896 66 L HN 0.276 nan 8.230 nan 0.000 0.433 67 F N 1.011 121.056 119.950 0.158 0.000 2.102 67 F HA -0.264 4.262 4.527 -0.001 0.000 0.298 67 F C 2.235 178.210 175.800 0.292 0.000 1.105 67 F CA 1.821 59.979 58.000 0.262 0.000 1.239 67 F CB -0.097 39.047 39.000 0.239 0.000 0.991 67 F HN 0.129 nan 8.300 nan 0.000 0.474 68 N N -0.149 118.677 118.700 0.210 0.000 2.104 68 N HA -0.250 4.489 4.740 -0.001 0.000 0.190 68 N C 1.657 177.233 175.510 0.109 0.000 1.024 68 N CA 1.677 54.819 53.050 0.154 0.000 0.853 68 N CB -0.195 38.358 38.487 0.110 0.000 1.008 68 N HN 0.466 nan 8.380 nan 0.000 0.424 69 Q N 0.326 120.194 119.800 0.113 0.000 2.084 69 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 69 Q C 1.065 177.127 176.000 0.103 0.000 0.978 69 Q CA 1.085 56.942 55.803 0.090 0.000 0.844 69 Q CB 0.080 28.864 28.738 0.077 0.000 0.898 69 Q HN 0.395 nan 8.270 nan 0.000 0.426 70 D N -0.060 120.445 120.400 0.176 0.000 2.144 70 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 70 D C 1.967 178.380 176.300 0.188 0.000 0.978 70 D CA 0.872 54.996 54.000 0.205 0.000 0.833 70 D CB -0.104 40.899 40.800 0.339 0.000 0.961 70 D HN 0.055 nan 8.370 nan 0.000 0.470 71 V N 1.006 120.957 119.914 0.063 0.000 2.307 71 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 71 V C 2.140 178.189 176.094 -0.075 0.000 1.045 71 V CA 1.801 64.020 62.300 -0.136 0.000 1.024 71 V CB -0.488 30.917 31.823 -0.697 0.000 0.651 71 V HN 0.083 nan 8.190 nan 0.000 0.449 72 D N 0.426 120.810 120.400 -0.027 0.000 2.104 72 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 72 D C 2.114 178.411 176.300 -0.005 0.000 0.994 72 D CA 1.705 55.706 54.000 0.001 0.000 0.830 72 D CB -0.180 40.641 40.800 0.034 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.312 123.139 122.820 0.011 0.000 1.933 73 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 73 A C 2.353 179.927 177.584 -0.017 0.000 1.175 73 A CA 2.206 54.243 52.037 -0.001 0.000 0.628 73 A CB -1.022 17.984 19.000 0.010 0.000 0.814 73 A HN 0.330 nan 8.150 nan 0.000 0.444 74 A N -0.456 122.365 122.820 0.002 0.000 1.877 74 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 74 A C 2.233 179.781 177.584 -0.060 0.000 1.186 74 A CA 1.802 53.838 52.037 -0.001 0.000 0.620 74 A CB -1.043 18.006 19.000 0.082 0.000 0.822 74 A HN 0.401 nan 8.150 nan 0.000 0.443 75 V N 0.097 119.966 119.914 -0.076 0.000 2.255 75 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 75 V C 2.655 178.647 176.094 -0.170 0.000 1.051 75 V CA 2.426 64.638 62.300 -0.148 0.000 1.018 75 V CB -0.871 30.892 31.823 -0.099 0.000 0.641 75 V HN 0.528 nan 8.190 nan 0.000 0.445 76 R N -0.011 120.431 120.500 -0.097 0.000 2.096 76 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 76 R C 2.474 178.723 176.300 -0.085 0.000 1.127 76 R CA 1.378 57.429 56.100 -0.081 0.000 0.968 76 R CB -0.801 29.473 30.300 -0.045 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 G N 1.112 109.865 108.800 -0.078 0.000 2.418 77 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 77 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 77 G C 1.430 176.276 174.900 -0.090 0.000 1.158 77 G CA 0.563 45.622 45.100 -0.069 0.000 0.771 77 G HN 0.161 nan 8.290 nan 0.000 0.545 78 I N 0.489 120.977 120.570 -0.137 0.000 2.163 78 I HA -0.150 4.019 4.170 -0.001 0.000 0.243 78 I C 2.589 178.598 176.117 -0.181 0.000 1.085 78 I CA 0.831 62.024 61.300 -0.178 0.000 1.347 78 I CB -0.132 37.666 38.000 -0.337 0.000 1.044 78 I HN 0.117 nan 8.210 nan 0.000 0.408 79 L N -0.170 120.927 121.223 -0.209 0.000 2.275 79 L HA -0.124 4.215 4.340 -0.001 0.000 0.215 79 L C 2.344 179.172 176.870 -0.071 0.000 1.119 79 L CA 1.000 55.755 54.840 -0.142 0.000 0.790 79 L CB -0.478 41.502 42.059 -0.132 0.000 0.919 79 L HN 0.179 nan 8.230 nan 0.000 0.443 80 R N -0.706 119.756 120.500 -0.064 0.000 2.290 80 R HA 0.075 4.414 4.340 -0.001 0.000 0.197 80 R C 0.612 176.893 176.300 -0.030 0.000 0.913 80 R CA -0.145 55.932 56.100 -0.039 0.000 1.040 80 R CB 0.086 30.364 30.300 -0.036 0.000 0.992 80 R HN 0.211 nan 8.270 nan 0.000 0.500 81 N N 0.734 119.412 118.700 -0.036 0.000 2.419 81 N HA 0.090 4.829 4.740 -0.001 0.000 0.264 81 N C 0.344 175.848 175.510 -0.010 0.000 1.031 81 N CA 0.072 53.109 53.050 -0.023 0.000 0.951 81 N CB 1.761 40.233 38.487 -0.026 0.000 1.101 81 N HN 0.034 nan 8.380 nan 0.000 0.488 82 A N 4.111 126.929 122.820 -0.004 0.000 2.067 82 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 82 A C 1.841 179.430 177.584 0.009 0.000 1.158 82 A CA 1.291 53.330 52.037 0.003 0.000 0.661 82 A CB 0.065 19.066 19.000 0.002 0.000 0.801 82 A HN 0.679 nan 8.150 nan 0.000 0.452 83 K N -0.660 119.745 120.400 0.009 0.000 2.211 83 K HA 0.290 4.609 4.320 -0.001 0.000 0.201 83 K C 1.622 178.237 176.600 0.024 0.000 1.052 83 K CA 0.522 56.818 56.287 0.016 0.000 0.973 83 K CB -0.093 32.417 32.500 0.017 0.000 0.766 83 K HN 0.441 nan 8.250 nan 0.000 0.466 84 L N 0.310 121.545 121.223 0.020 0.000 2.168 84 L HA 0.026 4.365 4.340 -0.001 0.000 0.203 84 L C 2.335 179.243 176.870 0.063 0.000 1.078 84 L CA 0.770 55.630 54.840 0.033 0.000 0.780 84 L CB -0.300 41.762 42.059 0.005 0.000 0.939 84 L HN 0.093 nan 8.230 nan 0.000 0.451 85 K N 0.709 121.130 120.400 0.035 0.000 2.034 85 K HA -0.203 4.117 4.320 -0.001 0.000 0.214 85 K C -0.561 176.106 176.600 0.112 0.000 1.051 85 K CA 2.027 58.349 56.287 0.058 0.000 0.931 85 K CB -0.837 31.675 32.500 0.021 0.000 0.715 85 K HN 0.164 nan 8.250 nan 0.000 0.446 86 P HA -0.119 nan 4.420 nan 0.000 0.218 86 P C 1.427 178.780 177.300 0.090 0.000 1.149 86 P CA 0.993 64.137 63.100 0.073 0.000 0.817 86 P CB -0.000 31.726 31.700 0.044 0.000 0.785 87 V N -1.078 118.897 119.914 0.100 0.000 2.270 87 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 87 V C 2.445 178.633 176.094 0.156 0.000 1.043 87 V CA 1.719 64.084 62.300 0.108 0.000 1.014 87 V CB -1.595 30.283 31.823 0.092 0.000 0.645 87 V HN -0.009 nan 8.190 nan 0.000 0.447 88 Y N 1.533 121.866 120.300 0.055 0.000 2.114 88 Y HA -0.305 4.243 4.550 -0.003 0.000 0.282 88 Y C 2.445 178.378 175.900 0.055 0.000 1.165 88 Y CA 2.220 60.356 58.100 0.060 0.000 1.148 88 Y CB -0.288 38.197 38.460 0.042 0.000 0.972 88 Y HN 0.311 nan 8.280 nan 0.000 0.504 89 D N -0.839 119.684 120.400 0.205 0.000 2.218 89 D HA -0.163 4.476 4.640 -0.001 0.000 0.204 89 D C 2.337 178.659 176.300 0.037 0.000 0.976 89 D CA 1.570 55.633 54.000 0.105 0.000 0.853 89 D CB -0.439 40.426 40.800 0.109 0.000 0.939 89 D HN 0.490 nan 8.370 nan 0.000 0.481 90 S N -0.604 115.127 115.700 0.051 0.000 2.527 90 S HA 0.026 4.495 4.470 -0.001 0.000 0.222 90 S C 1.009 175.644 174.600 0.059 0.000 0.985 90 S CA -0.157 58.073 58.200 0.050 0.000 0.921 90 S CB -0.092 63.141 63.200 0.055 0.000 0.772 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.892 124.126 121.223 0.018 0.000 2.421 91 L HA 0.370 4.709 4.340 -0.001 0.000 0.263 91 L C 0.613 177.446 176.870 -0.062 0.000 1.122 91 L CA -0.913 53.940 54.840 0.022 0.000 0.804 91 L CB 0.554 42.598 42.059 -0.024 0.000 1.150 91 L HN 0.400 nan 8.230 nan 0.000 0.457 92 D N 1.048 121.413 120.400 -0.059 0.000 2.398 92 D HA 0.078 4.717 4.640 -0.001 0.000 0.247 92 D C 0.740 176.942 176.300 -0.163 0.000 1.227 92 D CA -0.135 53.804 54.000 -0.101 0.000 0.980 92 D CB 1.386 42.121 40.800 -0.109 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.635 123.373 122.820 -0.137 0.000 1.933 93 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 93 A C 2.387 179.865 177.584 -0.177 0.000 1.175 93 A CA 1.516 53.479 52.037 -0.124 0.000 0.628 93 A CB -0.881 18.096 19.000 -0.039 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 V N 0.010 119.749 119.914 -0.293 0.000 2.270 94 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 94 V C 2.598 178.359 176.094 -0.556 0.000 1.043 94 V CA 2.240 64.188 62.300 -0.588 0.000 1.014 94 V CB -0.855 30.469 31.823 -0.832 0.000 0.645 94 V HN 0.533 nan 8.190 nan 0.000 0.447 95 R N -0.248 119.997 120.500 -0.424 0.000 2.120 95 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 95 R C 2.520 178.688 176.300 -0.220 0.000 1.123 95 R CA 1.287 57.187 56.100 -0.332 0.000 0.975 95 R CB -0.360 29.838 30.300 -0.170 0.000 0.866 95 R HN 0.485 nan 8.270 nan 0.000 0.446 96 R N 0.434 120.802 120.500 -0.220 0.000 2.091 96 R HA -0.107 4.232 4.340 -0.001 0.000 0.238 96 R C 2.380 178.644 176.300 -0.061 0.000 1.136 96 R CA 1.439 57.409 56.100 -0.217 0.000 0.959 96 R CB -0.419 29.605 30.300 -0.459 0.000 0.856 96 R HN 0.214 nan 8.270 nan 0.000 0.437 97 A N 1.296 124.047 122.820 -0.115 0.000 1.908 97 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 97 A C 2.386 179.887 177.584 -0.138 0.000 1.181 97 A CA 1.841 53.846 52.037 -0.055 0.000 0.627 97 A CB -0.727 18.327 19.000 0.090 0.000 0.818 97 A HN 0.425 nan 8.150 nan 0.000 0.445 98 A N -0.668 121.939 122.820 -0.354 0.000 1.883 98 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 98 A C 2.157 179.556 177.584 -0.308 0.000 1.186 98 A CA 1.804 53.499 52.037 -0.570 0.000 0.624 98 A CB -0.625 17.522 19.000 -1.421 0.000 0.822 98 A HN 0.672 nan 8.150 nan 0.000 0.444 99 L N -0.211 120.987 121.223 -0.041 0.000 2.093 99 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 99 L C 2.214 179.159 176.870 0.125 0.000 1.085 99 L CA 1.544 56.535 54.840 0.251 0.000 0.755 99 L CB -0.345 41.932 42.059 0.363 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.469 120.165 120.570 0.106 0.000 2.286 100 I HA -0.326 3.843 4.170 -0.001 0.000 0.248 100 I C 2.244 178.397 176.117 0.059 0.000 1.115 100 I CA 1.660 63.005 61.300 0.076 0.000 1.392 100 I CB -0.460 37.570 38.000 0.050 0.000 1.065 100 I HN 0.443 nan 8.210 nan 0.000 0.418 101 N N 0.851 119.564 118.700 0.023 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 101 N C 2.052 177.633 175.510 0.119 0.000 1.031 101 N CA 1.452 54.533 53.050 0.051 0.000 0.852 101 N CB -0.024 38.485 38.487 0.037 0.000 1.018 101 N HN 0.158 nan 8.380 nan 0.000 0.423 102 M N -0.272 119.355 119.600 0.044 0.000 2.108 102 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 102 M C 2.032 178.290 176.300 -0.070 0.000 1.066 102 M CA 1.123 56.363 55.300 -0.100 0.000 1.107 102 M CB -0.167 32.251 32.600 -0.303 0.000 1.356 102 M HN 0.087 nan 8.290 nan 0.000 0.406 103 V N -0.169 119.740 119.914 -0.008 0.000 2.407 103 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 103 V C 2.096 178.229 176.094 0.065 0.000 1.055 103 V CA 1.815 64.115 62.300 0.001 0.000 1.049 103 V CB -0.782 31.044 31.823 0.005 0.000 0.662 103 V HN 0.396 nan 8.190 nan 0.000 0.455 104 F N 0.555 120.493 119.950 -0.021 0.000 2.186 104 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 104 F C 2.505 178.325 175.800 0.033 0.000 1.090 104 F CA 2.238 60.247 58.000 0.014 0.000 1.307 104 F CB -0.146 38.879 39.000 0.042 0.000 1.019 104 F HN 0.116 nan 8.300 nan 0.000 0.489 105 Q N 0.029 119.998 119.800 0.281 0.000 2.096 105 Q HA -0.143 4.196 4.340 -0.001 0.000 0.197 105 Q C 1.909 177.950 176.000 0.068 0.000 0.964 105 Q CA 1.828 57.755 55.803 0.207 0.000 0.838 105 Q CB -0.028 28.868 28.738 0.263 0.000 0.906 105 Q HN 0.626 nan 8.270 nan 0.000 0.444 106 M N -2.492 117.108 119.600 0.000 0.000 2.300 106 M HA 0.386 4.865 4.480 -0.001 0.000 0.313 106 M C 0.307 176.588 176.300 -0.033 0.000 0.988 106 M CA 0.472 55.762 55.300 -0.017 0.000 1.012 106 M CB 1.451 34.018 32.600 -0.056 0.000 1.586 106 M HN 0.101 nan 8.290 nan 0.000 0.562 107 G N 2.002 110.771 108.800 -0.052 0.000 2.755 107 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G C -0.041 174.833 174.900 -0.044 0.000 1.427 107 G CA 0.149 45.217 45.100 -0.054 0.000 0.873 107 G HN 0.595 nan 8.290 nan 0.000 0.580 108 E N -0.433 119.743 120.200 -0.040 0.000 2.049 108 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 108 E C 2.664 179.255 176.600 -0.015 0.000 1.007 108 E CA 2.366 58.747 56.400 -0.031 0.000 0.809 108 E CB -0.235 29.445 29.700 -0.033 0.000 0.749 108 E HN 0.679 nan 8.360 nan 0.000 0.450 109 T N -0.232 114.317 114.554 -0.009 0.000 2.652 109 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 109 T C 1.779 176.501 174.700 0.036 0.000 1.039 109 T CA 1.290 63.395 62.100 0.009 0.000 1.153 109 T CB -0.864 68.006 68.868 0.003 0.000 0.863 109 T HN 0.411 nan 8.240 nan 0.000 0.428 110 G N 1.276 110.099 108.800 0.037 0.000 2.491 110 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 110 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 110 G C 1.726 176.717 174.900 0.152 0.000 1.180 110 G CA 1.151 46.306 45.100 0.091 0.000 0.774 110 G HN 0.449 nan 8.290 nan 0.000 0.562 111 V N 1.623 121.542 119.914 0.008 0.000 2.343 111 V HA -0.111 4.008 4.120 -0.001 0.000 0.247 111 V C 3.329 179.465 176.094 0.069 0.000 1.051 111 V CA 1.929 64.177 62.300 -0.086 0.000 1.036 111 V CB -0.956 30.756 31.823 -0.184 0.000 0.654 111 V HN 0.486 nan 8.190 nan 0.000 0.451 112 A N 0.678 123.531 122.820 0.056 0.000 2.076 112 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 112 A C 2.291 179.933 177.584 0.098 0.000 1.160 112 A CA 1.723 53.797 52.037 0.061 0.000 0.653 112 A CB -0.992 18.026 19.000 0.030 0.000 0.801 112 A HN 0.569 nan 8.150 nan 0.000 0.455 113 G N -1.863 107.022 108.800 0.142 0.000 2.598 113 G HA2 0.022 3.981 3.960 -0.001 0.000 0.215 113 G HA3 0.022 3.981 3.960 -0.001 0.000 0.215 113 G C 0.601 175.568 174.900 0.112 0.000 1.131 113 G CA 0.030 45.193 45.100 0.106 0.000 0.785 113 G HN 0.482 nan 8.290 nan 0.000 0.539 114 F N 2.083 122.013 119.950 -0.033 0.000 2.783 114 F HA 0.150 4.675 4.527 -0.003 0.000 0.338 114 F C 2.058 177.838 175.800 -0.034 0.000 1.178 114 F CA -0.522 57.458 58.000 -0.033 0.000 1.343 114 F CB -0.180 38.787 39.000 -0.056 0.000 1.496 114 F HN -0.041 nan 8.300 nan 0.000 0.583 115 T N -0.167 114.435 114.554 0.080 0.000 2.592 115 T HA -0.306 4.043 4.350 -0.001 0.000 0.267 115 T C 1.956 176.671 174.700 0.025 0.000 1.060 115 T CA 1.997 64.120 62.100 0.038 0.000 1.167 115 T CB -0.154 68.719 68.868 0.008 0.000 0.863 115 T HN 0.421 nan 8.240 nan 0.000 0.431 116 N N 0.917 119.624 118.700 0.012 0.000 2.188 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.184 116 N C 2.195 177.710 175.510 0.009 0.000 1.018 116 N CA 1.070 54.121 53.050 0.001 0.000 0.858 116 N CB -0.541 37.939 38.487 -0.012 0.000 0.989 116 N HN 0.304 nan 8.380 nan 0.000 0.426 117 S N 1.459 117.188 115.700 0.049 0.000 2.368 117 S HA 0.051 4.520 4.470 -0.001 0.000 0.224 117 S C 2.191 176.776 174.600 -0.025 0.000 1.029 117 S CA 0.557 58.781 58.200 0.039 0.000 0.988 117 S CB -0.234 63.047 63.200 0.136 0.000 0.838 117 S HN 0.231 nan 8.310 nan 0.000 0.462 118 L N 1.090 122.312 121.223 -0.001 0.000 2.046 118 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 118 L C 2.762 179.613 176.870 -0.032 0.000 1.077 118 L CA 1.343 56.168 54.840 -0.025 0.000 0.747 118 L CB -0.491 41.573 42.059 0.010 0.000 0.896 118 L HN 0.263 nan 8.230 nan 0.000 0.432 119 R N 0.447 120.931 120.500 -0.025 0.000 2.081 119 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 119 R C 2.307 178.566 176.300 -0.068 0.000 1.131 119 R CA 1.536 57.614 56.100 -0.037 0.000 0.960 119 R CB -0.154 30.128 30.300 -0.029 0.000 0.856 119 R HN 0.281 nan 8.270 nan 0.000 0.436 120 M N 0.465 120.021 119.600 -0.073 0.000 2.175 120 M HA -0.143 4.336 4.480 -0.001 0.000 0.264 120 M C 2.207 178.407 176.300 -0.166 0.000 1.063 120 M CA 1.453 56.686 55.300 -0.112 0.000 1.119 120 M CB -0.137 32.414 32.600 -0.082 0.000 1.377 120 M HN 0.165 nan 8.290 nan 0.000 0.415 121 L N -0.443 120.711 121.223 -0.115 0.000 2.017 121 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 121 L C 2.670 179.473 176.870 -0.111 0.000 1.073 121 L CA 1.395 56.195 54.840 -0.066 0.000 0.745 121 L CB -0.711 41.324 42.059 -0.041 0.000 0.894 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.055 119.701 119.800 -0.074 0.000 2.135 122 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 122 Q C 1.977 177.900 176.000 -0.129 0.000 0.981 122 Q CA 1.567 57.335 55.803 -0.059 0.000 0.856 122 Q CB 0.066 28.785 28.738 -0.030 0.000 0.902 122 Q HN 0.571 nan 8.270 nan 0.000 0.425 123 Q N -0.275 119.412 119.800 -0.188 0.000 2.444 123 Q HA 0.008 4.347 4.340 -0.001 0.000 0.206 123 Q C -0.420 175.345 176.000 -0.391 0.000 0.948 123 Q CA 0.160 55.830 55.803 -0.222 0.000 0.946 123 Q CB 0.427 29.057 28.738 -0.179 0.000 1.027 123 Q HN 0.179 nan 8.270 nan 0.000 0.513 124 K N 0.322 120.324 120.400 -0.665 0.000 3.117 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.269 124 K C -0.712 175.054 176.600 -1.390 0.000 1.098 124 K CA 0.561 55.990 56.287 -1.430 0.000 0.785 124 K CB -1.414 30.565 32.500 -0.868 0.000 1.242 124 K HN 0.260 nan 8.250 nan 0.000 0.491 125 R N 0.329 120.322 120.500 -0.846 0.000 3.070 125 R HA 0.118 4.457 4.340 -0.001 0.000 0.252 125 R C 0.768 176.920 176.300 -0.247 0.000 1.370 125 R CA -0.372 55.450 56.100 -0.464 0.000 1.482 125 R CB -0.179 29.973 30.300 -0.246 0.000 1.220 125 R HN 0.286 nan 8.270 nan 0.000 0.622 126 W N 0.669 121.969 121.300 -0.000 0.000 2.335 126 W HA -0.196 4.464 4.660 -0.000 0.000 0.311 126 W C 1.169 177.699 176.519 0.019 0.000 1.213 126 W CA 0.546 57.901 57.345 0.015 0.000 1.274 126 W CB -0.079 29.399 29.460 0.031 0.000 1.148 126 W HN 0.380 nan 8.180 nan 0.000 0.498 127 D N 0.140 120.669 120.400 0.216 0.000 2.144 127 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 127 D C 1.795 178.142 176.300 0.079 0.000 0.978 127 D CA 1.556 55.634 54.000 0.130 0.000 0.833 127 D CB -0.277 40.577 40.800 0.090 0.000 0.961 127 D HN 0.184 nan 8.370 nan 0.000 0.470 128 E N 0.375 120.599 120.200 0.041 0.000 2.107 128 E HA -0.000 4.349 4.350 -0.001 0.000 0.191 128 E C 2.015 178.629 176.600 0.024 0.000 0.982 128 E CA 1.017 57.425 56.400 0.013 0.000 0.809 128 E CB -0.201 29.486 29.700 -0.021 0.000 0.756 128 E HN 0.218 nan 8.360 nan 0.000 0.459 129 A N 1.325 124.167 122.820 0.036 0.000 1.933 129 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 129 A C 2.390 180.018 177.584 0.075 0.000 1.175 129 A CA 1.755 53.814 52.037 0.036 0.000 0.628 129 A CB -0.868 18.145 19.000 0.021 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.640 122.249 122.820 0.114 0.000 1.908 130 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 130 A C 2.251 179.871 177.584 0.060 0.000 1.181 130 A CA 1.861 53.975 52.037 0.127 0.000 0.627 130 A CB -0.927 18.158 19.000 0.142 0.000 0.818 130 A HN 0.385 nan 8.150 nan 0.000 0.445 131 V N 1.007 120.940 119.914 0.032 0.000 2.358 131 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 131 V C 2.511 178.597 176.094 -0.014 0.000 1.047 131 V CA 2.131 64.424 62.300 -0.012 0.000 1.035 131 V CB -0.843 30.976 31.823 -0.006 0.000 0.658 131 V HN 0.760 nan 8.190 nan 0.000 0.452 132 N N 0.108 118.820 118.700 0.021 0.000 2.142 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 132 N C 1.931 177.498 175.510 0.095 0.000 1.023 132 N CA 1.298 54.369 53.050 0.034 0.000 0.852 132 N CB -0.059 38.448 38.487 0.032 0.000 0.998 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.930 122.252 121.223 0.165 0.000 2.127 133 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 133 L C 2.494 179.572 176.870 0.347 0.000 1.089 133 L CA 1.235 56.293 54.840 0.363 0.000 0.757 133 L CB -0.359 41.946 42.059 0.410 0.000 0.899 133 L HN 0.193 nan 8.230 nan 0.000 0.434 134 A N -0.625 122.205 122.820 0.016 0.000 2.121 134 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 134 A C 1.336 178.776 177.584 -0.239 0.000 1.154 134 A CA 0.802 52.577 52.037 -0.437 0.000 0.679 134 A CB -0.243 18.267 19.000 -0.818 0.000 0.795 134 A HN 0.272 nan 8.150 nan 0.000 0.458 135 K N 1.785 122.161 120.400 -0.040 0.000 2.502 135 K HA 0.230 4.549 4.320 -0.001 0.000 0.244 135 K C -0.612 176.023 176.600 0.059 0.000 1.249 135 K CA 0.239 56.529 56.287 0.005 0.000 1.193 135 K CB -0.208 32.284 32.500 -0.014 0.000 1.674 135 K HN 0.515 nan 8.250 nan 0.000 0.302 136 S N -1.156 114.639 115.700 0.158 0.000 2.570 136 S HA 0.281 4.750 4.470 -0.001 0.000 0.270 136 S C 0.548 175.306 174.600 0.262 0.000 1.149 136 S CA -1.161 57.160 58.200 0.200 0.000 0.837 136 S CB 2.081 65.525 63.200 0.407 0.000 1.124 136 S HN 0.481 nan 8.310 nan 0.000 0.465 137 R N -0.107 120.526 120.500 0.221 0.000 2.081 137 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 137 R C 1.873 178.357 176.300 0.307 0.000 1.131 137 R CA 1.975 58.201 56.100 0.211 0.000 0.960 137 R CB -0.521 29.880 30.300 0.167 0.000 0.856 137 R HN 0.784 nan 8.270 nan 0.000 0.436 138 W N 0.706 122.140 121.300 0.223 0.000 2.302 138 W HA -0.331 4.328 4.660 -0.000 0.000 0.320 138 W C 1.881 178.532 176.519 0.220 0.000 1.241 138 W CA 2.099 59.592 57.345 0.246 0.000 1.264 138 W CB -0.964 28.714 29.460 0.364 0.000 1.154 138 W HN 0.235 nan 8.180 nan 0.000 0.483 139 Y N 1.387 121.704 120.300 0.028 0.000 2.242 139 Y HA -0.166 4.383 4.550 -0.001 0.000 0.291 139 Y C 2.173 177.995 175.900 -0.130 0.000 1.137 139 Y CA 2.614 60.558 58.100 -0.259 0.000 1.181 139 Y CB -0.903 37.502 38.460 -0.091 0.000 0.989 139 Y HN 0.017 nan 8.280 nan 0.000 0.527 140 N N -0.545 118.217 118.700 0.104 0.000 2.188 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 140 N C 1.685 177.155 175.510 -0.066 0.000 1.018 140 N CA 1.399 54.457 53.050 0.014 0.000 0.858 140 N CB -0.089 38.457 38.487 0.098 0.000 0.989 140 N HN 0.315 nan 8.380 nan 0.000 0.426 141 Q N -0.432 119.354 119.800 -0.022 0.000 2.096 141 Q HA 0.034 4.373 4.340 -0.001 0.000 0.197 141 Q C 0.509 176.461 176.000 -0.081 0.000 0.964 141 Q CA 1.174 56.964 55.803 -0.022 0.000 0.838 141 Q CB -0.195 28.574 28.738 0.051 0.000 0.906 141 Q HN 0.457 nan 8.270 nan 0.000 0.444 142 T N -2.025 112.437 114.554 -0.154 0.000 3.504 142 T HA 0.303 4.652 4.350 -0.001 0.000 0.286 142 T C -2.340 172.131 174.700 -0.382 0.000 1.530 142 T CA -1.561 60.425 62.100 -0.190 0.000 1.652 142 T CB 1.327 70.146 68.868 -0.080 0.000 0.895 142 T HN -0.095 nan 8.240 nan 0.000 0.674 143 P HA -0.097 nan 4.420 nan 0.000 0.217 143 P C 1.095 178.109 177.300 -0.477 0.000 1.150 143 P CA 1.134 63.812 63.100 -0.702 0.000 0.832 143 P CB 0.085 31.406 31.700 -0.633 0.000 0.787 144 N N -0.400 118.129 118.700 -0.285 0.000 2.142 144 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 144 N C 2.064 177.471 175.510 -0.172 0.000 1.023 144 N CA 0.692 53.625 53.050 -0.196 0.000 0.852 144 N CB -0.361 38.044 38.487 -0.136 0.000 0.998 144 N HN 0.077 nan 8.380 nan 0.000 0.424 145 R N 1.235 121.643 120.500 -0.153 0.000 2.066 145 R HA 0.016 4.355 4.340 -0.001 0.000 0.232 145 R C 2.119 178.358 176.300 -0.102 0.000 1.131 145 R CA 1.364 57.424 56.100 -0.067 0.000 0.955 145 R CB -0.288 30.027 30.300 0.025 0.000 0.851 145 R HN 0.143 nan 8.270 nan 0.000 0.432 146 A N 1.201 123.793 122.820 -0.381 0.000 1.908 146 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 146 A C 2.022 179.478 177.584 -0.213 0.000 1.181 146 A CA 1.792 53.400 52.037 -0.714 0.000 0.627 146 A CB -0.450 17.720 19.000 -1.384 0.000 0.818 146 A HN 0.413 nan 8.150 nan 0.000 0.445 147 K N -0.769 119.552 120.400 -0.132 0.000 2.097 147 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 147 K C 2.316 178.924 176.600 0.014 0.000 1.049 147 K CA 1.303 57.602 56.287 0.021 0.000 0.933 147 K CB -0.168 32.324 32.500 -0.013 0.000 0.717 147 K HN 0.409 nan 8.250 nan 0.000 0.442 148 R N 0.326 120.799 120.500 -0.046 0.000 2.081 148 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 148 R C 2.283 178.645 176.300 0.103 0.000 1.131 148 R CA 1.193 57.242 56.100 -0.085 0.000 0.960 148 R CB -0.330 29.777 30.300 -0.321 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.210 121.242 119.914 0.195 0.000 2.358 149 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 149 V C 2.226 178.463 176.094 0.237 0.000 1.047 149 V CA 1.538 63.990 62.300 0.253 0.000 1.035 149 V CB -0.322 31.768 31.823 0.444 0.000 0.658 149 V HN 0.254 nan 8.190 nan 0.000 0.452 150 I N 0.016 120.783 120.570 0.327 0.000 2.286 150 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 150 I C 2.519 178.777 176.117 0.236 0.000 1.115 150 I CA 1.739 63.262 61.300 0.371 0.000 1.392 150 I CB -0.514 37.661 38.000 0.292 0.000 1.065 150 I HN 0.295 nan 8.210 nan 0.000 0.418 151 T N -0.133 114.502 114.554 0.135 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 151 T C 1.885 176.597 174.700 0.021 0.000 1.044 151 T CA 1.910 64.053 62.100 0.072 0.000 1.139 151 T CB -0.272 68.620 68.868 0.040 0.000 0.867 151 T HN 0.378 nan 8.240 nan 0.000 0.454 152 T N 1.357 115.908 114.554 -0.005 0.000 2.746 152 T HA 0.007 4.356 4.350 -0.001 0.000 0.267 152 T C 1.570 176.128 174.700 -0.236 0.000 1.039 152 T CA 1.036 63.037 62.100 -0.165 0.000 1.142 152 T CB -0.478 68.272 68.868 -0.196 0.000 0.866 152 T HN 0.402 nan 8.240 nan 0.000 0.444 153 F N 0.797 120.694 119.950 -0.089 0.000 2.206 153 F HA 0.072 4.598 4.527 -0.001 0.000 0.298 153 F C 2.771 178.455 175.800 -0.194 0.000 1.090 153 F CA 0.601 58.522 58.000 -0.131 0.000 1.323 153 F CB -0.049 38.980 39.000 0.048 0.000 1.028 153 F HN -0.057 nan 8.300 nan 0.000 0.492 154 R N 0.113 120.684 120.500 0.118 0.000 2.075 154 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 154 R C 2.188 178.430 176.300 -0.095 0.000 1.126 154 R CA 1.957 58.104 56.100 0.080 0.000 0.963 154 R CB -0.329 30.039 30.300 0.113 0.000 0.858 154 R HN 0.342 nan 8.270 nan 0.000 0.435 155 T N -4.570 109.895 114.554 -0.149 0.000 3.023 155 T HA 0.174 4.523 4.350 -0.001 0.000 0.249 155 T C 1.239 175.762 174.700 -0.294 0.000 1.050 155 T CA 0.576 62.570 62.100 -0.177 0.000 1.088 155 T CB 0.660 69.470 68.868 -0.097 0.000 0.946 155 T HN 0.357 nan 8.240 nan 0.000 0.480 156 G N 1.848 110.413 108.800 -0.392 0.000 2.198 156 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.260 156 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.260 156 G C 0.219 174.877 174.900 -0.404 0.000 1.025 156 G CA 0.869 45.696 45.100 -0.456 0.000 0.769 156 G HN 1.308 nan 8.290 nan 0.000 0.507 157 T N -4.716 109.623 114.554 -0.358 0.000 2.864 157 T HA 0.593 4.942 4.350 -0.001 0.000 0.289 157 T C 0.234 174.750 174.700 -0.306 0.000 1.082 157 T CA -0.567 61.347 62.100 -0.309 0.000 1.009 157 T CB 1.271 70.074 68.868 -0.108 0.000 1.234 157 T HN 0.347 nan 8.240 nan 0.000 0.526 158 W N 0.495 121.796 121.300 0.002 0.000 3.305 158 W HA 0.280 4.939 4.660 -0.001 0.000 0.392 158 W C 0.828 177.409 176.519 0.104 0.000 1.121 158 W CA -0.613 56.770 57.345 0.063 0.000 1.909 158 W CB 0.048 29.526 29.460 0.030 0.000 1.065 158 W HN 0.714 nan 8.180 nan 0.000 0.714 159 D N 0.904 121.430 120.400 0.210 0.000 2.190 159 D HA -0.208 4.431 4.640 -0.001 0.000 0.200 159 D C 2.175 178.543 176.300 0.114 0.000 0.992 159 D CA 1.614 55.696 54.000 0.137 0.000 0.854 159 D CB -0.420 40.418 40.800 0.064 0.000 0.936 159 D HN 0.248 nan 8.370 nan 0.000 0.462 160 A N -0.386 122.502 122.820 0.113 0.000 2.168 160 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 160 A C 0.990 178.429 177.584 -0.241 0.000 1.152 160 A CA 0.599 52.596 52.037 -0.067 0.000 0.716 160 A CB -0.502 18.420 19.000 -0.130 0.000 0.794 160 A HN 0.262 nan 8.150 nan 0.000 0.465 161 Y N -0.445 119.921 120.300 0.110 0.000 2.658 161 Y HA 0.211 4.760 4.550 -0.002 0.000 0.276 161 Y C 1.664 177.590 175.900 0.043 0.000 1.167 161 Y CA -0.359 57.791 58.100 0.083 0.000 1.230 161 Y CB 0.183 38.711 38.460 0.114 0.000 1.144 161 Y HN 0.205 nan 8.280 nan 0.000 0.529 162 K N 0.672 121.138 120.400 0.110 0.000 2.002 162 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 162 K C 1.517 178.139 176.600 0.036 0.000 1.048 162 K CA 1.661 57.988 56.287 0.068 0.000 0.930 162 K CB -0.179 32.346 32.500 0.041 0.000 0.714 162 K HN 0.331 nan 8.250 nan 0.000 0.438 163 N N 0.689 119.396 118.700 0.012 0.000 2.501 163 N HA -0.028 4.711 4.740 -0.001 0.000 0.195 163 N C -0.262 175.252 175.510 0.006 0.000 1.213 163 N CA -0.564 52.486 53.050 0.000 0.000 0.864 163 N CB 0.090 38.567 38.487 -0.017 0.000 0.999 163 N HN 0.135 nan 8.380 nan 0.000 0.454 164 c N 0.000 118.618 118.600 0.031 0.000 2.653 164 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 164 c CA 0.000 56.352 56.329 0.038 0.000 1.963 164 c CB 0.000 42.555 42.510 0.075 0.000 2.134 164 c HN 0.000 nan 8.230 nan 0.000 0.568