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 167l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNcFEMLRcD EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRcALI 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 0.000 176.050 176.300 -0.416 0.000 1.140 1 M CA 0.000 54.887 55.300 -0.688 0.000 0.988 1 M CB 0.000 31.543 32.600 -1.762 0.000 1.302 2 N N 1.610 120.098 118.700 -0.354 0.000 2.653 2 N HA 0.551 5.291 4.740 0.000 0.000 0.294 2 N C -0.014 175.417 175.510 -0.131 0.000 1.305 2 N CA -0.808 52.190 53.050 -0.087 0.000 0.827 2 N CB 0.852 39.388 38.487 0.083 0.000 1.415 2 N HN 0.695 nan 8.380 nan 0.000 0.546 3 c N -1.281 117.317 118.600 -0.005 0.000 2.432 3 c HA 0.065 4.635 4.570 0.000 0.000 0.280 3 c C 2.071 176.051 174.090 -0.182 0.000 1.353 3 c CA 0.163 56.424 56.329 -0.113 0.000 1.766 3 c CB -1.674 40.739 42.510 -0.161 0.000 1.924 3 c HN 0.634 nan 8.230 nan 0.000 0.509 4 F N 1.679 121.590 119.950 -0.065 0.000 2.113 4 F HA -0.091 4.436 4.527 0.000 0.000 0.297 4 F C 2.404 178.237 175.800 0.055 0.000 1.103 4 F CA 1.783 59.806 58.000 0.038 0.000 1.248 4 F CB -0.671 38.357 39.000 0.046 0.000 0.999 4 F HN 0.270 nan 8.300 nan 0.000 0.475 5 E N -0.205 120.045 120.200 0.083 0.000 2.077 5 E HA -0.267 4.083 4.350 0.000 0.000 0.193 5 E C 2.215 178.697 176.600 -0.196 0.000 0.989 5 E CA 1.347 57.700 56.400 -0.078 0.000 0.800 5 E CB -0.325 29.266 29.700 -0.183 0.000 0.746 5 E HN 0.364 nan 8.360 nan 0.000 0.452 6 M N 0.617 120.001 119.600 -0.361 0.000 2.108 6 M HA -0.216 4.264 4.480 0.000 0.000 0.261 6 M C 2.091 178.234 176.300 -0.262 0.000 1.066 6 M CA 1.505 56.482 55.300 -0.538 0.000 1.107 6 M CB -0.028 32.190 32.600 -0.636 0.000 1.356 6 M HN 0.192 nan 8.290 nan 0.000 0.406 7 L N -0.698 120.436 121.223 -0.148 0.000 2.027 7 L HA -0.224 4.117 4.340 0.000 0.000 0.206 7 L C 2.641 179.435 176.870 -0.127 0.000 1.074 7 L CA 1.316 56.085 54.840 -0.118 0.000 0.745 7 L CB -0.560 41.467 42.059 -0.054 0.000 0.898 7 L HN 0.325 nan 8.230 nan 0.000 0.433 8 R N -0.689 119.739 120.500 -0.120 0.000 2.117 8 R HA -0.210 4.130 4.340 0.000 0.000 0.243 8 R C 2.390 178.615 176.300 -0.126 0.000 1.143 8 R CA 2.041 57.999 56.100 -0.237 0.000 0.968 8 R CB -0.447 29.732 30.300 -0.201 0.000 0.863 8 R HN 0.418 nan 8.270 nan 0.000 0.444 9 c N 0.342 118.907 118.600 -0.058 0.000 2.429 9 c HA -0.053 4.517 4.570 0.000 0.000 0.277 9 c C 1.975 176.099 174.090 0.057 0.000 1.262 9 c CA 0.623 56.968 56.329 0.026 0.000 1.733 9 c CB -0.633 41.973 42.510 0.160 0.000 2.010 9 c HN 0.550 nan 8.230 nan 0.000 0.483 10 D N 0.013 120.459 120.400 0.077 0.000 2.234 10 D HA -0.041 4.599 4.640 0.000 0.000 0.205 10 D C 2.115 178.437 176.300 0.036 0.000 0.962 10 D CA 0.936 54.989 54.000 0.088 0.000 0.855 10 D CB -0.256 40.624 40.800 0.134 0.000 0.951 10 D HN 0.596 nan 8.370 nan 0.000 0.500 11 E N -0.044 120.149 120.200 -0.011 0.000 2.372 11 E HA 0.230 4.580 4.350 0.000 0.000 0.201 11 E C 1.346 177.934 176.600 -0.020 0.000 0.938 11 E CA 0.369 56.779 56.400 0.016 0.000 0.944 11 E CB 1.183 30.896 29.700 0.021 0.000 0.937 11 E HN 0.143 nan 8.360 nan 0.000 0.495 12 G N 1.937 110.691 108.800 -0.077 0.000 2.698 12 G HA2 -0.234 3.726 3.960 0.000 0.000 0.233 12 G HA3 -0.234 3.726 3.960 0.000 0.000 0.233 12 G C -0.839 173.996 174.900 -0.108 0.000 1.352 12 G CA -0.037 45.005 45.100 -0.097 0.000 0.879 12 G HN 0.185 nan 8.290 nan 0.000 0.567 13 L N -0.446 120.714 121.223 -0.104 0.000 2.436 13 L HA 0.934 5.274 4.340 0.000 0.000 0.268 13 L C -0.186 176.640 176.870 -0.074 0.000 0.974 13 L CA -0.704 54.091 54.840 -0.075 0.000 0.826 13 L CB 1.997 44.008 42.059 -0.081 0.000 1.291 13 L HN 0.885 nan 8.230 nan 0.000 0.406 14 R N 4.588 125.079 120.500 -0.014 0.000 2.604 14 R HA 0.546 4.886 4.340 0.000 0.000 0.281 14 R C -0.252 176.112 176.300 0.106 0.000 1.020 14 R CA -0.662 55.435 56.100 -0.005 0.000 0.899 14 R CB 1.898 32.113 30.300 -0.142 0.000 1.205 14 R HN 0.712 nan 8.270 nan 0.000 0.450 15 L N 1.304 122.573 121.223 0.076 0.000 2.700 15 L HA 0.354 4.694 4.340 0.000 0.000 0.234 15 L C 0.206 177.135 176.870 0.098 0.000 1.156 15 L CA 0.321 55.210 54.840 0.081 0.000 0.946 15 L CB -0.001 42.083 42.059 0.042 0.000 1.216 15 L HN 0.344 nan 8.230 nan 0.000 0.493 16 K N 0.866 121.353 120.400 0.145 0.000 2.468 16 K HA 0.461 4.781 4.320 0.000 0.000 0.252 16 K C -0.305 176.438 176.600 0.238 0.000 0.932 16 K CA -0.815 55.557 56.287 0.141 0.000 0.794 16 K CB 2.763 35.325 32.500 0.104 0.000 1.241 16 K HN -0.108 nan 8.250 nan 0.000 0.428 17 I N 4.402 125.066 120.570 0.158 0.000 3.017 17 I HA -0.194 3.976 4.170 0.000 0.000 0.310 17 I C -0.141 176.142 176.117 0.276 0.000 1.220 17 I CA 0.939 62.322 61.300 0.138 0.000 1.450 17 I CB -0.216 37.809 38.000 0.042 0.000 1.317 17 I HN 0.572 nan 8.210 nan 0.000 0.570 18 Y N 3.855 124.269 120.300 0.191 0.000 2.705 18 Y HA 0.604 5.154 4.550 0.000 0.000 0.332 18 Y C -1.193 174.823 175.900 0.194 0.000 1.221 18 Y CA -1.567 56.639 58.100 0.177 0.000 1.059 18 Y CB 0.827 39.350 38.460 0.106 0.000 1.298 18 Y HN 0.247 nan 8.280 nan 0.000 0.459 19 K N 1.668 122.261 120.400 0.322 0.000 2.130 19 K HA 0.255 4.575 4.320 0.000 0.000 0.268 19 K C -0.900 175.836 176.600 0.226 0.000 0.983 19 K CA -0.691 55.655 56.287 0.099 0.000 0.893 19 K CB 1.112 33.591 32.500 -0.035 0.000 1.066 19 K HN 0.856 nan 8.250 nan 0.000 0.450 20 D N -0.134 120.322 120.400 0.092 0.000 2.507 20 D HA -0.022 4.618 4.640 0.000 0.000 0.280 20 D C 1.133 177.472 176.300 0.065 0.000 1.219 20 D CA -0.239 53.858 54.000 0.162 0.000 1.085 20 D CB -0.153 40.744 40.800 0.163 0.000 1.134 20 D HN 0.541 nan 8.370 nan 0.000 0.583 21 T N -2.774 111.825 114.554 0.075 0.000 2.849 21 T HA -0.177 4.173 4.350 0.000 0.000 0.270 21 T C 0.767 175.437 174.700 -0.050 0.000 1.066 21 T CA 1.290 63.403 62.100 0.023 0.000 1.130 21 T CB -0.528 68.366 68.868 0.043 0.000 0.864 21 T HN 0.639 nan 8.240 nan 0.000 0.481 22 E N 0.922 121.055 120.200 -0.111 0.000 2.651 22 E HA 0.470 4.820 4.350 0.000 0.000 0.213 22 E C 1.157 177.406 176.600 -0.585 0.000 1.028 22 E CA -0.269 55.953 56.400 -0.296 0.000 1.183 22 E CB 0.044 29.592 29.700 -0.254 0.000 1.188 22 E HN 0.486 nan 8.360 nan 0.000 0.444 23 G N 1.097 109.687 108.800 -0.350 0.000 2.186 23 G HA2 -0.342 3.618 3.960 0.000 0.000 0.266 23 G HA3 -0.342 3.618 3.960 0.000 0.000 0.266 23 G C -0.085 174.551 174.900 -0.440 0.000 0.982 23 G CA 0.546 45.433 45.100 -0.356 0.000 0.670 23 G HN 0.322 nan 8.290 nan 0.000 0.533 24 Y N -0.770 119.423 120.300 -0.177 0.000 2.314 24 Y HA 0.558 5.108 4.550 0.000 0.000 0.334 24 Y C 0.888 176.614 175.900 -0.290 0.000 1.266 24 Y CA -1.389 56.565 58.100 -0.243 0.000 1.391 24 Y CB 0.285 38.675 38.460 -0.117 0.000 1.306 24 Y HN 0.150 nan 8.280 nan 0.000 0.558 25 Y N 0.653 121.019 120.300 0.110 0.000 2.359 25 Y HA 0.380 4.930 4.550 0.000 0.000 0.334 25 Y C 0.513 176.320 175.900 -0.155 0.000 1.058 25 Y CA -0.264 57.809 58.100 -0.045 0.000 1.244 25 Y CB 0.476 38.924 38.460 -0.019 0.000 1.187 25 Y HN 0.495 nan 8.280 nan 0.000 0.510 26 T N 4.118 118.536 114.554 -0.226 0.000 2.812 26 T HA 0.717 5.067 4.350 0.000 0.000 0.294 26 T C -1.293 173.079 174.700 -0.547 0.000 1.159 26 T CA -0.758 61.096 62.100 -0.410 0.000 1.008 26 T CB 2.143 70.627 68.868 -0.639 0.000 1.289 26 T HN 0.523 nan 8.240 nan 0.000 0.514 27 I N -0.719 119.734 120.570 -0.195 0.000 2.984 27 I HA 0.528 4.698 4.170 0.000 0.000 0.303 27 I C 0.555 176.850 176.117 0.296 0.000 1.381 27 I CA 0.273 61.637 61.300 0.106 0.000 0.988 27 I CB 1.552 39.619 38.000 0.112 0.000 1.307 27 I HN 0.931 nan 8.210 nan 0.000 0.460 28 G N 4.953 113.948 108.800 0.325 0.000 2.583 28 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 28 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 28 G C 0.054 175.093 174.900 0.231 0.000 1.203 28 G CA 0.371 45.602 45.100 0.217 0.000 0.987 28 G HN 0.744 nan 8.290 nan 0.000 0.554 29 I N 2.818 123.487 120.570 0.164 0.000 2.261 29 I HA 0.436 4.606 4.170 0.000 0.000 0.285 29 I C 1.491 177.784 176.117 0.292 0.000 1.113 29 I CA 0.652 61.992 61.300 0.066 0.000 1.377 29 I CB -0.315 37.482 38.000 -0.338 0.000 1.530 29 I HN 1.702 nan 8.210 nan 0.000 0.607 30 G N 2.689 111.726 108.800 0.397 0.000 2.295 30 G HA2 -0.329 3.631 3.960 0.000 0.000 0.287 30 G HA3 -0.329 3.631 3.960 0.000 0.000 0.287 30 G C 0.043 175.194 174.900 0.419 0.000 1.055 30 G CA 0.096 45.467 45.100 0.451 0.000 0.922 30 G HN 0.797 nan 8.290 nan 0.000 0.503 31 H N -0.308 118.897 119.070 0.225 0.000 2.652 31 H HA 0.571 5.128 4.556 0.000 0.000 0.298 31 H C 0.596 175.935 175.328 0.018 0.000 1.076 31 H CA -1.076 55.044 56.048 0.119 0.000 1.360 31 H CB 0.769 30.607 29.762 0.126 0.000 1.421 31 H HN 0.361 nan 8.280 nan 0.000 0.464 32 L N 5.642 126.605 121.223 -0.433 0.000 2.490 32 L HA 0.071 4.411 4.340 0.000 0.000 0.274 32 L C -0.426 176.223 176.870 -0.368 0.000 1.201 32 L CA 0.520 55.166 54.840 -0.323 0.000 0.869 32 L CB 0.026 41.919 42.059 -0.278 0.000 1.123 32 L HN 0.934 nan 8.230 nan 0.000 0.484 33 L N 2.685 123.833 121.223 -0.126 0.000 2.356 33 L HA 0.313 4.654 4.340 0.000 0.000 0.193 33 L C 0.833 177.683 176.870 -0.034 0.000 1.087 33 L CA 0.680 55.502 54.840 -0.030 0.000 0.817 33 L CB -0.147 41.943 42.059 0.053 0.000 1.035 33 L HN 0.782 nan 8.230 nan 0.000 0.482 34 T N -1.644 112.910 114.554 -0.000 0.000 2.853 34 T HA 0.287 4.637 4.350 0.000 0.000 0.311 34 T C -0.412 174.237 174.700 -0.085 0.000 1.307 34 T CA -0.637 61.450 62.100 -0.022 0.000 1.019 34 T CB 1.731 70.632 68.868 0.055 0.000 1.264 34 T HN 0.023 nan 8.240 nan 0.000 0.497 35 K N 1.132 121.410 120.400 -0.203 0.000 2.353 35 K HA 0.218 4.538 4.320 0.000 0.000 0.195 35 K C 0.959 177.568 176.600 0.015 0.000 1.031 35 K CA -0.180 55.870 56.287 -0.394 0.000 1.079 35 K CB 0.517 32.541 32.500 -0.793 0.000 0.857 35 K HN 0.464 nan 8.250 nan 0.000 0.535 36 S N 1.966 117.694 115.700 0.047 0.000 2.573 36 S HA 0.073 4.543 4.470 0.000 0.000 0.277 36 S C -1.798 172.910 174.600 0.179 0.000 1.346 36 S CA -1.134 57.125 58.200 0.098 0.000 1.034 36 S CB 0.647 63.894 63.200 0.077 0.000 0.879 36 S HN -0.062 nan 8.310 nan 0.000 0.528 37 P HA 0.104 nan 4.420 nan 0.000 0.241 37 P C -0.036 177.427 177.300 0.272 0.000 1.191 37 P CA 0.177 63.386 63.100 0.183 0.000 0.771 37 P CB -0.013 31.753 31.700 0.110 0.000 0.929 38 S N 0.309 116.134 115.700 0.208 0.000 2.523 38 S HA 0.158 4.628 4.470 0.000 0.000 0.275 38 S C 0.951 175.585 174.600 0.057 0.000 1.281 38 S CA -0.653 57.628 58.200 0.135 0.000 1.050 38 S CB 0.325 63.562 63.200 0.061 0.000 0.937 38 S HN -0.056 nan 8.310 nan 0.000 0.492 39 L N 5.132 126.301 121.223 -0.091 0.000 2.313 39 L HA 0.195 4.535 4.340 0.000 0.000 0.214 39 L C 1.734 178.457 176.870 -0.244 0.000 1.119 39 L CA 1.365 55.951 54.840 -0.424 0.000 0.809 39 L CB -0.439 41.394 42.059 -0.376 0.000 0.933 39 L HN 0.656 nan 8.230 nan 0.000 0.449 40 N N 0.210 118.844 118.700 -0.111 0.000 2.300 40 N HA -0.027 4.713 4.740 0.000 0.000 0.179 40 N C 1.874 177.346 175.510 -0.062 0.000 1.016 40 N CA 1.198 54.203 53.050 -0.074 0.000 0.876 40 N CB -0.191 38.273 38.487 -0.038 0.000 0.979 40 N HN 0.494 nan 8.380 nan 0.000 0.432 41 A N 1.084 123.876 122.820 -0.047 0.000 1.908 41 A HA -0.060 4.260 4.320 0.000 0.000 0.218 41 A C 2.350 179.912 177.584 -0.038 0.000 1.181 41 A CA 2.055 54.079 52.037 -0.022 0.000 0.627 41 A CB -0.810 18.199 19.000 0.015 0.000 0.818 41 A HN 0.311 nan 8.150 nan 0.000 0.445 42 A N -0.111 122.654 122.820 -0.092 0.000 1.873 42 A HA -0.136 4.184 4.320 0.000 0.000 0.215 42 A C 2.102 179.633 177.584 -0.088 0.000 1.186 42 A CA 1.770 53.742 52.037 -0.109 0.000 0.616 42 A CB -0.458 18.358 19.000 -0.307 0.000 0.823 42 A HN 0.554 nan 8.150 nan 0.000 0.442 43 K N -0.253 120.079 120.400 -0.113 0.000 2.057 43 K HA -0.081 4.239 4.320 0.000 0.000 0.207 43 K C 2.376 178.954 176.600 -0.037 0.000 1.049 43 K CA 1.407 57.653 56.287 -0.069 0.000 0.931 43 K CB -0.303 32.156 32.500 -0.068 0.000 0.714 43 K HN 0.346 nan 8.250 nan 0.000 0.440 44 S N 0.876 116.555 115.700 -0.036 0.000 2.359 44 S HA -0.157 4.313 4.470 0.000 0.000 0.224 44 S C 1.863 176.458 174.600 -0.008 0.000 1.035 44 S CA 1.248 59.436 58.200 -0.020 0.000 1.018 44 S CB -0.138 63.051 63.200 -0.018 0.000 0.876 44 S HN 0.245 nan 8.310 nan 0.000 0.448 45 E N 0.841 121.038 120.200 -0.005 0.000 2.051 45 E HA -0.139 4.211 4.350 0.000 0.000 0.192 45 E C 2.176 178.793 176.600 0.027 0.000 0.991 45 E CA 0.926 57.333 56.400 0.013 0.000 0.799 45 E CB -0.613 29.097 29.700 0.017 0.000 0.748 45 E HN 0.498 nan 8.360 nan 0.000 0.449 46 L N 1.453 122.689 121.223 0.022 0.000 2.046 46 L HA -0.160 4.180 4.340 0.000 0.000 0.208 46 L C 1.604 178.476 176.870 0.005 0.000 1.077 46 L CA 1.937 56.791 54.840 0.024 0.000 0.747 46 L CB -0.357 41.714 42.059 0.019 0.000 0.896 46 L HN -0.124 nan 8.230 nan 0.000 0.432 47 D N 0.107 120.506 120.400 -0.002 0.000 2.123 47 D HA -0.236 4.404 4.640 0.000 0.000 0.196 47 D C 2.110 178.408 176.300 -0.003 0.000 0.992 47 D CA 1.631 55.628 54.000 -0.005 0.000 0.833 47 D CB -0.136 40.659 40.800 -0.008 0.000 0.954 47 D HN 0.475 nan 8.370 nan 0.000 0.455 48 K N 0.448 120.849 120.400 0.001 0.000 2.147 48 K HA -0.065 4.255 4.320 0.000 0.000 0.205 48 K C 1.901 178.503 176.600 0.003 0.000 1.049 48 K CA 1.206 57.495 56.287 0.003 0.000 0.936 48 K CB 0.016 32.519 32.500 0.005 0.000 0.722 48 K HN 0.040 nan 8.250 nan 0.000 0.446 49 A N 1.138 123.962 122.820 0.005 0.000 1.897 49 A HA -0.055 4.265 4.320 0.000 0.000 0.215 49 A C 1.958 179.528 177.584 -0.023 0.000 1.181 49 A CA 0.991 53.025 52.037 -0.006 0.000 0.620 49 A CB -0.254 18.738 19.000 -0.014 0.000 0.821 49 A HN 0.286 nan 8.150 nan 0.000 0.443 50 I N -1.432 119.125 120.570 -0.022 0.000 2.716 50 I HA 0.068 4.238 4.170 0.000 0.000 0.259 50 I C 1.830 177.940 176.117 -0.013 0.000 1.172 50 I CA 1.493 62.779 61.300 -0.022 0.000 1.478 50 I CB -1.202 36.785 38.000 -0.022 0.000 1.104 50 I HN 0.532 nan 8.210 nan 0.000 0.439 51 G N 2.492 111.287 108.800 -0.009 0.000 2.144 51 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 51 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 51 G C 0.380 175.277 174.900 -0.005 0.000 0.988 51 G CA 0.340 45.436 45.100 -0.006 0.000 0.659 51 G HN 0.586 nan 8.290 nan 0.000 0.522 52 R N -1.836 118.660 120.500 -0.006 0.000 2.741 52 R HA 0.494 4.835 4.340 0.000 0.000 0.274 52 R C -1.203 175.094 176.300 -0.005 0.000 1.029 52 R CA -0.742 55.355 56.100 -0.005 0.000 0.880 52 R CB 0.002 30.299 30.300 -0.004 0.000 1.264 52 R HN 0.040 nan 8.270 nan 0.000 0.465 53 N N 0.442 119.139 118.700 -0.005 0.000 2.448 53 N HA 0.057 4.797 4.740 0.000 0.000 0.250 53 N C 0.572 176.079 175.510 -0.005 0.000 1.136 53 N CA 0.180 53.227 53.050 -0.006 0.000 0.953 53 N CB 1.177 39.660 38.487 -0.006 0.000 1.251 53 N HN 0.646 nan 8.380 nan 0.000 0.502 54 T N -0.049 114.501 114.554 -0.006 0.000 3.054 54 T HA 0.035 4.385 4.350 0.000 0.000 0.259 54 T C 0.817 175.514 174.700 -0.004 0.000 1.092 54 T CA 0.049 62.147 62.100 -0.004 0.000 1.121 54 T CB -0.012 68.855 68.868 -0.002 0.000 0.912 54 T HN 0.496 nan 8.240 nan 0.000 0.489 55 N N 1.043 119.738 118.700 -0.009 0.000 2.815 55 N HA -0.188 4.552 4.740 0.000 0.000 0.247 55 N C 1.067 176.570 175.510 -0.012 0.000 1.030 55 N CA 1.732 54.776 53.050 -0.011 0.000 0.881 55 N CB -1.613 36.870 38.487 -0.007 0.000 1.134 55 N HN 1.000 nan 8.380 nan 0.000 0.582 56 G N -3.171 105.622 108.800 -0.011 0.000 2.184 56 G HA2 -0.178 3.782 3.960 0.000 0.000 0.206 56 G HA3 -0.178 3.782 3.960 0.000 0.000 0.206 56 G C -0.252 174.657 174.900 0.015 0.000 0.995 56 G CA 0.092 45.188 45.100 -0.008 0.000 0.651 56 G HN 0.554 nan 8.290 nan 0.000 0.511 57 V N 2.548 122.472 119.914 0.016 0.000 2.680 57 V HA 0.847 4.967 4.120 0.000 0.000 0.309 57 V C 0.585 176.692 176.094 0.022 0.000 1.052 57 V CA -0.406 61.909 62.300 0.026 0.000 0.908 57 V CB 1.882 33.718 31.823 0.021 0.000 1.001 57 V HN 0.757 nan 8.190 nan 0.000 0.431 58 I N 0.560 121.147 120.570 0.029 0.000 3.457 58 I HA 0.867 5.038 4.170 0.000 0.000 0.307 58 I C 0.007 176.136 176.117 0.020 0.000 1.138 58 I CA -0.682 60.631 61.300 0.021 0.000 0.974 58 I CB 2.565 40.577 38.000 0.020 0.000 1.324 58 I HN 0.659 nan 8.210 nan 0.000 0.485 59 T N -1.525 113.038 114.554 0.014 0.000 2.934 59 T HA 0.343 4.693 4.350 0.000 0.000 0.283 59 T C 0.701 175.409 174.700 0.014 0.000 1.005 59 T CA -0.699 61.408 62.100 0.011 0.000 1.041 59 T CB 2.057 70.929 68.868 0.007 0.000 1.042 59 T HN 0.788 nan 8.240 nan 0.000 0.505 60 K N 0.459 120.865 120.400 0.009 0.000 2.074 60 K HA -0.189 4.131 4.320 0.000 0.000 0.209 60 K C 1.553 178.160 176.600 0.012 0.000 1.048 60 K CA 2.051 58.343 56.287 0.007 0.000 0.926 60 K CB -0.240 32.259 32.500 -0.001 0.000 0.713 60 K HN 0.653 nan 8.250 nan 0.000 0.444 61 D N 0.477 120.883 120.400 0.010 0.000 2.097 61 D HA -0.165 4.475 4.640 0.000 0.000 0.195 61 D C 1.760 178.071 176.300 0.018 0.000 0.989 61 D CA 1.371 55.378 54.000 0.012 0.000 0.827 61 D CB -0.104 40.699 40.800 0.005 0.000 0.966 61 D HN 0.405 nan 8.370 nan 0.000 0.456 62 E N 1.198 121.406 120.200 0.014 0.000 2.110 62 E HA -0.102 4.248 4.350 0.000 0.000 0.193 62 E C 2.187 178.799 176.600 0.020 0.000 0.988 62 E CA 0.923 57.328 56.400 0.009 0.000 0.804 62 E CB -0.085 29.615 29.700 -0.000 0.000 0.745 62 E HN 0.185 nan 8.360 nan 0.000 0.458 63 A N 1.466 124.305 122.820 0.032 0.000 1.883 63 A HA -0.268 4.052 4.320 0.000 0.000 0.217 63 A C 1.973 179.619 177.584 0.104 0.000 1.186 63 A CA 1.739 53.810 52.037 0.056 0.000 0.624 63 A CB -0.456 18.574 19.000 0.049 0.000 0.822 63 A HN 0.129 nan 8.150 nan 0.000 0.444 64 E N 0.043 120.299 120.200 0.093 0.000 2.110 64 E HA -0.214 4.136 4.350 0.000 0.000 0.193 64 E C 2.081 178.791 176.600 0.182 0.000 0.988 64 E CA 1.682 58.176 56.400 0.156 0.000 0.804 64 E CB -0.144 29.611 29.700 0.093 0.000 0.745 64 E HN 0.842 nan 8.360 nan 0.000 0.458 65 K N 0.654 121.115 120.400 0.100 0.000 2.217 65 K HA -0.086 4.234 4.320 0.000 0.000 0.202 65 K C 1.930 178.587 176.600 0.094 0.000 1.051 65 K CA 0.982 57.317 56.287 0.080 0.000 0.952 65 K CB -0.138 32.383 32.500 0.035 0.000 0.736 65 K HN 0.140 nan 8.250 nan 0.000 0.453 66 L N 0.211 121.485 121.223 0.085 0.000 2.156 66 L HA -0.082 4.258 4.340 0.000 0.000 0.208 66 L C 2.528 179.549 176.870 0.252 0.000 1.095 66 L CA 0.714 55.582 54.840 0.046 0.000 0.770 66 L CB -0.463 41.506 42.059 -0.151 0.000 0.914 66 L HN 0.109 nan 8.230 nan 0.000 0.439 67 F N 1.738 121.781 119.950 0.155 0.000 2.075 67 F HA -0.232 4.295 4.527 0.000 0.000 0.297 67 F C 2.406 178.400 175.800 0.323 0.000 1.113 67 F CA 1.563 59.730 58.000 0.278 0.000 1.218 67 F CB -0.580 38.557 39.000 0.230 0.000 0.984 67 F HN 0.094 nan 8.300 nan 0.000 0.472 68 N N 0.593 119.412 118.700 0.199 0.000 2.061 68 N HA -0.230 4.510 4.740 0.000 0.000 0.193 68 N C 1.826 177.394 175.510 0.096 0.000 1.030 68 N CA 1.945 55.066 53.050 0.117 0.000 0.856 68 N CB -0.627 37.907 38.487 0.079 0.000 1.023 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.244 120.103 119.800 0.098 0.000 2.020 69 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 69 Q C 1.387 177.430 176.000 0.071 0.000 0.982 69 Q CA 1.191 57.037 55.803 0.071 0.000 0.838 69 Q CB -0.105 28.670 28.738 0.062 0.000 0.899 69 Q HN 0.298 nan 8.270 nan 0.000 0.423 70 D N 0.130 120.608 120.400 0.131 0.000 2.133 70 D HA -0.160 4.480 4.640 0.000 0.000 0.192 70 D C 1.963 178.301 176.300 0.063 0.000 1.001 70 D CA 1.182 55.238 54.000 0.093 0.000 0.844 70 D CB -0.247 40.686 40.800 0.222 0.000 0.944 70 D HN 0.052 nan 8.370 nan 0.000 0.447 71 V N 0.643 120.596 119.914 0.065 0.000 2.343 71 V HA -0.255 3.865 4.120 0.000 0.000 0.247 71 V C 2.078 178.128 176.094 -0.074 0.000 1.051 71 V CA 1.940 64.190 62.300 -0.084 0.000 1.036 71 V CB -0.556 30.971 31.823 -0.493 0.000 0.654 71 V HN 0.104 nan 8.190 nan 0.000 0.451 72 D N 0.088 120.475 120.400 -0.021 0.000 2.104 72 D HA -0.176 4.464 4.640 0.000 0.000 0.194 72 D C 2.139 178.420 176.300 -0.032 0.000 0.994 72 D CA 1.549 55.543 54.000 -0.010 0.000 0.830 72 D CB -0.189 40.625 40.800 0.023 0.000 0.959 72 D HN 0.397 nan 8.370 nan 0.000 0.452 73 A N 0.331 123.132 122.820 -0.033 0.000 1.933 73 A HA -0.022 4.298 4.320 0.000 0.000 0.218 73 A C 2.283 179.822 177.584 -0.074 0.000 1.175 73 A CA 2.110 54.116 52.037 -0.052 0.000 0.628 73 A CB -0.994 17.969 19.000 -0.061 0.000 0.814 73 A HN 0.317 nan 8.150 nan 0.000 0.444 74 A N -0.711 122.064 122.820 -0.075 0.000 1.835 74 A HA -0.058 4.262 4.320 0.000 0.000 0.215 74 A C 2.281 179.790 177.584 -0.124 0.000 1.199 74 A CA 1.815 53.804 52.037 -0.081 0.000 0.615 74 A CB -1.293 17.697 19.000 -0.017 0.000 0.838 74 A HN 0.572 nan 8.150 nan 0.000 0.444 75 V N 0.513 120.339 119.914 -0.146 0.000 2.282 75 V HA -0.315 3.805 4.120 0.000 0.000 0.249 75 V C 2.740 178.735 176.094 -0.165 0.000 1.057 75 V CA 2.497 64.669 62.300 -0.212 0.000 1.032 75 V CB -0.715 31.011 31.823 -0.162 0.000 0.645 75 V HN 0.574 nan 8.190 nan 0.000 0.447 76 R N -0.323 120.119 120.500 -0.096 0.000 2.103 76 R HA -0.155 4.185 4.340 0.000 0.000 0.242 76 R C 2.319 178.575 176.300 -0.074 0.000 1.142 76 R CA 1.591 57.651 56.100 -0.065 0.000 0.960 76 R CB -1.027 29.248 30.300 -0.042 0.000 0.858 76 R HN 0.624 nan 8.270 nan 0.000 0.439 77 G N 1.018 109.766 108.800 -0.086 0.000 2.408 77 G HA2 -0.191 3.770 3.960 0.000 0.000 0.217 77 G HA3 -0.191 3.770 3.960 0.000 0.000 0.217 77 G C 1.493 176.338 174.900 -0.092 0.000 1.150 77 G CA 0.292 45.345 45.100 -0.079 0.000 0.776 77 G HN 0.167 nan 8.290 nan 0.000 0.542 78 I N 0.233 120.716 120.570 -0.145 0.000 2.252 78 I HA -0.073 4.097 4.170 0.000 0.000 0.245 78 I C 2.604 178.648 176.117 -0.121 0.000 1.102 78 I CA 0.621 61.816 61.300 -0.176 0.000 1.385 78 I CB -0.061 37.712 38.000 -0.379 0.000 1.064 78 I HN 0.117 nan 8.210 nan 0.000 0.414 79 L N -0.023 121.129 121.223 -0.118 0.000 2.141 79 L HA -0.142 4.198 4.340 0.000 0.000 0.209 79 L C 2.444 179.304 176.870 -0.016 0.000 1.094 79 L CA 1.197 56.013 54.840 -0.041 0.000 0.763 79 L CB -0.461 41.586 42.059 -0.021 0.000 0.908 79 L HN 0.149 nan 8.230 nan 0.000 0.437 80 R N -0.550 119.934 120.500 -0.027 0.000 2.276 80 R HA 0.004 4.344 4.340 0.000 0.000 0.203 80 R C 0.686 176.979 176.300 -0.011 0.000 1.017 80 R CA -0.037 56.053 56.100 -0.015 0.000 1.010 80 R CB -0.205 30.083 30.300 -0.019 0.000 0.900 80 R HN 0.240 nan 8.270 nan 0.000 0.469 81 N N 0.908 119.598 118.700 -0.016 0.000 2.411 81 N HA 0.062 4.803 4.740 0.000 0.000 0.259 81 N C 0.488 176.001 175.510 0.005 0.000 1.103 81 N CA 0.005 53.050 53.050 -0.009 0.000 0.954 81 N CB 1.522 39.998 38.487 -0.018 0.000 1.085 81 N HN 0.087 nan 8.380 nan 0.000 0.485 82 A N 4.319 127.143 122.820 0.006 0.000 2.024 82 A HA -0.157 4.163 4.320 0.000 0.000 0.220 82 A C 1.882 179.476 177.584 0.016 0.000 1.164 82 A CA 1.516 53.560 52.037 0.011 0.000 0.643 82 A CB 0.046 19.050 19.000 0.007 0.000 0.806 82 A HN 0.687 nan 8.150 nan 0.000 0.451 83 K N -1.104 119.305 120.400 0.015 0.000 2.284 83 K HA 0.219 4.539 4.320 0.000 0.000 0.198 83 K C 1.332 177.949 176.600 0.028 0.000 1.048 83 K CA 0.699 56.998 56.287 0.019 0.000 0.987 83 K CB 0.066 32.577 32.500 0.019 0.000 0.800 83 K HN 0.514 nan 8.250 nan 0.000 0.486 84 L N -0.583 120.656 121.223 0.026 0.000 2.470 84 L HA 0.254 4.594 4.340 0.000 0.000 0.219 84 L C 2.016 178.933 176.870 0.078 0.000 1.071 84 L CA 0.245 55.109 54.840 0.041 0.000 0.850 84 L CB -0.272 41.793 42.059 0.010 0.000 1.040 84 L HN -0.151 nan 8.230 nan 0.000 0.475 85 K N 1.047 121.484 120.400 0.062 0.000 2.044 85 K HA -0.163 4.158 4.320 0.000 0.000 0.210 85 K C -0.478 176.201 176.600 0.133 0.000 1.049 85 K CA 2.020 58.370 56.287 0.105 0.000 0.927 85 K CB -0.846 31.695 32.500 0.068 0.000 0.713 85 K HN 0.257 nan 8.250 nan 0.000 0.443 86 P HA -0.120 nan 4.420 nan 0.000 0.216 86 P C 1.559 178.907 177.300 0.080 0.000 1.153 86 P CA 1.088 64.228 63.100 0.067 0.000 0.848 86 P CB -0.082 31.642 31.700 0.040 0.000 0.787 87 V N -0.705 119.264 119.914 0.091 0.000 2.233 87 V HA -0.296 3.824 4.120 0.000 0.000 0.247 87 V C 2.493 178.682 176.094 0.158 0.000 1.050 87 V CA 2.001 64.362 62.300 0.101 0.000 1.010 87 V CB -1.769 30.108 31.823 0.090 0.000 0.637 87 V HN -0.037 nan 8.190 nan 0.000 0.444 88 Y N 1.690 122.017 120.300 0.045 0.000 2.040 88 Y HA -0.335 4.215 4.550 0.000 0.000 0.275 88 Y C 2.516 178.445 175.900 0.050 0.000 1.171 88 Y CA 2.075 60.206 58.100 0.051 0.000 1.123 88 Y CB -0.857 37.624 38.460 0.035 0.000 0.963 88 Y HN 0.335 nan 8.280 nan 0.000 0.493 89 D N -0.733 119.693 120.400 0.043 0.000 2.172 89 D HA -0.190 4.450 4.640 0.000 0.000 0.196 89 D C 2.252 178.510 176.300 -0.070 0.000 0.999 89 D CA 1.939 55.904 54.000 -0.059 0.000 0.856 89 D CB -0.522 40.292 40.800 0.025 0.000 0.934 89 D HN 0.507 nan 8.370 nan 0.000 0.453 90 S N -0.680 115.014 115.700 -0.010 0.000 2.593 90 S HA 0.072 4.542 4.470 0.000 0.000 0.217 90 S C 0.978 175.599 174.600 0.036 0.000 0.966 90 S CA -0.299 57.909 58.200 0.014 0.000 0.914 90 S CB -0.105 63.117 63.200 0.037 0.000 0.776 90 S HN 0.080 nan 8.310 nan 0.000 0.523 91 L N 2.926 124.144 121.223 -0.007 0.000 2.439 91 L HA 0.379 4.720 4.340 0.000 0.000 0.261 91 L C 0.462 177.303 176.870 -0.049 0.000 1.153 91 L CA -0.884 53.972 54.840 0.026 0.000 0.808 91 L CB 0.477 42.567 42.059 0.052 0.000 1.126 91 L HN 0.362 nan 8.230 nan 0.000 0.460 92 D N 1.201 121.582 120.400 -0.031 0.000 2.383 92 D HA 0.167 4.807 4.640 0.000 0.000 0.248 92 D C 0.823 177.064 176.300 -0.100 0.000 1.170 92 D CA -0.151 53.807 54.000 -0.069 0.000 0.977 92 D CB 1.229 41.979 40.800 -0.083 0.000 1.120 92 D HN 0.561 nan 8.370 nan 0.000 0.481 93 A N 0.790 123.558 122.820 -0.087 0.000 1.881 93 A HA -0.232 4.088 4.320 0.000 0.000 0.219 93 A C 2.351 179.890 177.584 -0.075 0.000 1.215 93 A CA 2.944 54.946 52.037 -0.059 0.000 0.648 93 A CB -1.257 17.728 19.000 -0.025 0.000 0.832 93 A HN 0.475 nan 8.150 nan 0.000 0.455 94 V N 0.047 119.843 119.914 -0.196 0.000 2.261 94 V HA -0.285 3.835 4.120 0.000 0.000 0.246 94 V C 2.568 178.450 176.094 -0.353 0.000 1.047 94 V CA 2.271 64.314 62.300 -0.428 0.000 1.015 94 V CB -1.037 30.288 31.823 -0.830 0.000 0.642 94 V HN 0.552 nan 8.190 nan 0.000 0.446 95 R N -0.154 120.184 120.500 -0.270 0.000 2.120 95 R HA -0.114 4.226 4.340 0.000 0.000 0.234 95 R C 2.502 178.807 176.300 0.008 0.000 1.123 95 R CA 1.138 57.150 56.100 -0.147 0.000 0.975 95 R CB -0.432 29.848 30.300 -0.033 0.000 0.866 95 R HN 0.454 nan 8.270 nan 0.000 0.446 96 R N 0.339 120.854 120.500 0.024 0.000 2.117 96 R HA -0.159 4.181 4.340 0.000 0.000 0.243 96 R C 2.322 178.734 176.300 0.188 0.000 1.143 96 R CA 1.735 57.928 56.100 0.155 0.000 0.968 96 R CB -0.332 29.980 30.300 0.020 0.000 0.863 96 R HN 0.293 nan 8.270 nan 0.000 0.444 97 c N -0.503 118.140 118.600 0.072 0.000 2.446 97 c HA -0.042 4.528 4.570 0.000 0.000 0.277 97 c C 2.856 176.923 174.090 -0.038 0.000 1.275 97 c CA 0.562 56.922 56.329 0.052 0.000 1.727 97 c CB -1.017 41.597 42.510 0.173 0.000 2.010 97 c HN 0.604 nan 8.230 nan 0.000 0.486 98 A N 0.525 123.242 122.820 -0.171 0.000 1.873 98 A HA -0.231 4.090 4.320 0.000 0.000 0.218 98 A C 2.057 179.505 177.584 -0.227 0.000 1.193 98 A CA 2.098 53.883 52.037 -0.421 0.000 0.629 98 A CB -0.847 17.466 19.000 -1.145 0.000 0.826 98 A HN 0.491 nan 8.150 nan 0.000 0.447 99 L N -0.286 120.961 121.223 0.040 0.000 2.079 99 L HA -0.123 4.217 4.340 0.000 0.000 0.210 99 L C 2.272 179.166 176.870 0.041 0.000 1.081 99 L CA 1.696 56.660 54.840 0.206 0.000 0.752 99 L CB -0.420 41.821 42.059 0.304 0.000 0.896 99 L HN 0.464 nan 8.230 nan 0.000 0.433 100 I N -0.527 120.051 120.570 0.012 0.000 2.179 100 I HA -0.318 3.852 4.170 0.000 0.000 0.242 100 I C 2.401 178.517 176.117 -0.003 0.000 1.088 100 I CA 1.385 62.661 61.300 -0.041 0.000 1.357 100 I CB -0.533 37.422 38.000 -0.074 0.000 1.051 100 I HN 0.436 nan 8.210 nan 0.000 0.409 101 N N 1.177 119.867 118.700 -0.018 0.000 2.061 101 N HA -0.242 4.498 4.740 0.000 0.000 0.193 101 N C 1.953 177.508 175.510 0.075 0.000 1.030 101 N CA 1.880 54.939 53.050 0.015 0.000 0.856 101 N CB -0.140 38.346 38.487 -0.002 0.000 1.023 101 N HN 0.300 nan 8.380 nan 0.000 0.424 102 M N -0.110 119.485 119.600 -0.008 0.000 2.159 102 M HA -0.126 4.354 4.480 0.000 0.000 0.263 102 M C 2.081 178.319 176.300 -0.103 0.000 1.063 102 M CA 1.039 56.259 55.300 -0.133 0.000 1.110 102 M CB 0.056 32.475 32.600 -0.302 0.000 1.374 102 M HN -0.026 nan 8.290 nan 0.000 0.411 103 V N -0.567 119.320 119.914 -0.045 0.000 2.548 103 V HA -0.234 3.886 4.120 0.000 0.000 0.249 103 V C 1.981 178.093 176.094 0.031 0.000 1.055 103 V CA 1.418 63.697 62.300 -0.036 0.000 1.065 103 V CB -0.690 31.096 31.823 -0.061 0.000 0.681 103 V HN 0.392 nan 8.190 nan 0.000 0.462 104 F N 0.913 120.831 119.950 -0.053 0.000 2.146 104 F HA -0.170 4.357 4.527 0.000 0.000 0.298 104 F C 2.480 178.294 175.800 0.023 0.000 1.096 104 F CA 2.188 60.180 58.000 -0.013 0.000 1.275 104 F CB -0.225 38.779 39.000 0.008 0.000 1.008 104 F HN 0.122 nan 8.300 nan 0.000 0.480 105 Q N -0.016 119.990 119.800 0.343 0.000 2.230 105 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 105 Q C 1.803 177.889 176.000 0.143 0.000 0.963 105 Q CA 1.785 57.757 55.803 0.282 0.000 0.866 105 Q CB 0.011 28.936 28.738 0.312 0.000 0.931 105 Q HN 0.673 nan 8.270 nan 0.000 0.452 106 M N -3.553 116.082 119.600 0.058 0.000 2.211 106 M HA 0.385 4.865 4.480 0.000 0.000 0.338 106 M C 0.264 176.563 176.300 -0.002 0.000 0.893 106 M CA 0.561 55.884 55.300 0.039 0.000 1.096 106 M CB 1.867 34.491 32.600 0.039 0.000 1.923 106 M HN 0.019 nan 8.290 nan 0.000 0.656 107 G N 2.071 110.850 108.800 -0.034 0.000 2.719 107 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 107 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 107 G C -0.184 174.694 174.900 -0.038 0.000 1.201 107 G CA 0.036 45.107 45.100 -0.048 0.000 0.768 107 G HN 0.523 nan 8.290 nan 0.000 0.629 108 E N -0.189 119.984 120.200 -0.045 0.000 2.082 108 E HA -0.272 4.078 4.350 0.000 0.000 0.215 108 E C 2.691 179.285 176.600 -0.009 0.000 1.048 108 E CA 2.925 59.303 56.400 -0.037 0.000 0.869 108 E CB -0.248 29.428 29.700 -0.041 0.000 0.773 108 E HN 0.724 nan 8.360 nan 0.000 0.466 109 T N -0.229 114.323 114.554 -0.004 0.000 2.597 109 T HA -0.219 4.131 4.350 0.000 0.000 0.267 109 T C 1.758 176.487 174.700 0.048 0.000 1.053 109 T CA 1.456 63.565 62.100 0.014 0.000 1.165 109 T CB -1.067 67.804 68.868 0.005 0.000 0.863 109 T HN 0.461 nan 8.240 nan 0.000 0.427 110 G N 1.313 110.147 108.800 0.057 0.000 2.514 110 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 110 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 110 G C 1.731 176.768 174.900 0.229 0.000 1.198 110 G CA 1.226 46.401 45.100 0.124 0.000 0.780 110 G HN 0.459 nan 8.290 nan 0.000 0.565 111 V N 1.683 121.658 119.914 0.102 0.000 2.392 111 V HA -0.147 3.973 4.120 0.000 0.000 0.249 111 V C 3.299 179.494 176.094 0.168 0.000 1.059 111 V CA 1.949 64.272 62.300 0.038 0.000 1.051 111 V CB -0.939 30.806 31.823 -0.130 0.000 0.658 111 V HN 0.504 nan 8.190 nan 0.000 0.455 112 A N 0.586 123.468 122.820 0.103 0.000 2.070 112 A HA -0.029 4.291 4.320 0.000 0.000 0.220 112 A C 2.232 179.878 177.584 0.102 0.000 1.159 112 A CA 1.535 53.620 52.037 0.081 0.000 0.656 112 A CB -0.815 18.206 19.000 0.036 0.000 0.800 112 A HN 0.566 nan 8.150 nan 0.000 0.453 113 G N -2.074 106.804 108.800 0.129 0.000 2.848 113 G HA2 0.148 4.108 3.960 0.000 0.000 0.208 113 G HA3 0.148 4.108 3.960 0.000 0.000 0.208 113 G C 0.379 175.244 174.900 -0.059 0.000 1.152 113 G CA -0.087 45.026 45.100 0.022 0.000 0.789 113 G HN 0.382 nan 8.290 nan 0.000 0.531 114 F N 2.303 122.235 119.950 -0.029 0.000 2.869 114 F HA 0.175 4.702 4.527 0.000 0.000 0.298 114 F C 2.121 177.902 175.800 -0.031 0.000 1.235 114 F CA -0.279 57.703 58.000 -0.029 0.000 1.402 114 F CB -0.786 38.180 39.000 -0.056 0.000 1.142 114 F HN -0.040 nan 8.300 nan 0.000 0.529 115 T N -0.317 114.265 114.554 0.046 0.000 2.397 115 T HA -0.372 3.978 4.350 0.000 0.000 0.236 115 T C 1.929 176.641 174.700 0.019 0.000 1.393 115 T CA 2.247 64.359 62.100 0.020 0.000 1.148 115 T CB -0.312 68.549 68.868 -0.012 0.000 0.853 115 T HN 0.294 nan 8.240 nan 0.000 0.419 116 N N 0.919 119.623 118.700 0.006 0.000 2.069 116 N HA -0.050 4.690 4.740 0.000 0.000 0.191 116 N C 2.266 177.782 175.510 0.009 0.000 1.031 116 N CA 1.395 54.445 53.050 0.001 0.000 0.852 116 N CB -0.738 37.745 38.487 -0.007 0.000 1.018 116 N HN 0.385 nan 8.380 nan 0.000 0.423 117 S N 0.995 116.723 115.700 0.046 0.000 2.359 117 S HA -0.092 4.378 4.470 0.000 0.000 0.224 117 S C 2.086 176.672 174.600 -0.023 0.000 1.035 117 S CA 0.771 58.993 58.200 0.037 0.000 1.018 117 S CB -0.482 62.792 63.200 0.124 0.000 0.876 117 S HN 0.188 nan 8.310 nan 0.000 0.448 118 L N 1.029 122.255 121.223 0.005 0.000 2.013 118 L HA -0.166 4.174 4.340 0.000 0.000 0.212 118 L C 2.673 179.525 176.870 -0.030 0.000 1.073 118 L CA 1.564 56.393 54.840 -0.018 0.000 0.753 118 L CB -0.357 41.717 42.059 0.024 0.000 0.890 118 L HN 0.186 nan 8.230 nan 0.000 0.432 119 R N -0.756 119.730 120.500 -0.025 0.000 2.103 119 R HA -0.212 4.128 4.340 0.000 0.000 0.234 119 R C 2.344 178.599 176.300 -0.074 0.000 1.132 119 R CA 2.194 58.270 56.100 -0.040 0.000 0.925 119 R CB -0.328 29.951 30.300 -0.035 0.000 0.842 119 R HN 0.225 nan 8.270 nan 0.000 0.430 120 M N 0.293 119.844 119.600 -0.082 0.000 2.144 120 M HA -0.253 4.228 4.480 0.000 0.000 0.260 120 M C 2.257 178.444 176.300 -0.188 0.000 1.067 120 M CA 1.648 56.872 55.300 -0.127 0.000 1.095 120 M CB -0.412 32.133 32.600 -0.091 0.000 1.365 120 M HN 0.230 nan 8.290 nan 0.000 0.406 121 L N -0.307 120.841 121.223 -0.125 0.000 2.017 121 L HA -0.258 4.082 4.340 0.000 0.000 0.208 121 L C 2.681 179.494 176.870 -0.095 0.000 1.073 121 L CA 1.608 56.406 54.840 -0.070 0.000 0.745 121 L CB -0.707 41.298 42.059 -0.090 0.000 0.894 121 L HN 0.403 nan 8.230 nan 0.000 0.432 122 Q N -0.070 119.685 119.800 -0.076 0.000 2.096 122 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 122 Q C 2.114 178.037 176.000 -0.129 0.000 0.982 122 Q CA 1.662 57.431 55.803 -0.057 0.000 0.850 122 Q CB 0.043 28.762 28.738 -0.032 0.000 0.901 122 Q HN 0.519 nan 8.270 nan 0.000 0.422 123 Q N 0.062 119.746 119.800 -0.194 0.000 2.435 123 Q HA -0.058 4.282 4.340 0.000 0.000 0.207 123 Q C -0.192 175.551 176.000 -0.428 0.000 0.956 123 Q CA 0.896 56.556 55.803 -0.237 0.000 0.917 123 Q CB 0.257 28.874 28.738 -0.201 0.000 0.997 123 Q HN 0.360 nan 8.270 nan 0.000 0.497 124 K N 0.284 120.238 120.400 -0.743 0.000 3.192 124 K HA -0.170 4.150 4.320 0.000 0.000 0.278 124 K C -0.666 175.022 176.600 -1.521 0.000 1.164 124 K CA 0.506 55.819 56.287 -1.624 0.000 0.816 124 K CB -1.551 30.396 32.500 -0.921 0.000 1.256 124 K HN 0.237 nan 8.250 nan 0.000 0.497 125 R N 0.364 120.337 120.500 -0.878 0.000 3.436 125 R HA 0.145 4.486 4.340 0.000 0.000 0.247 125 R C 0.636 176.769 176.300 -0.279 0.000 1.434 125 R CA -0.506 55.304 56.100 -0.483 0.000 1.543 125 R CB -0.257 29.892 30.300 -0.251 0.000 1.289 125 R HN 0.259 nan 8.270 nan 0.000 0.664 126 W N 1.033 122.333 121.300 0.000 0.000 2.311 126 W HA -0.228 4.432 4.660 0.000 0.000 0.326 126 W C 1.143 177.676 176.519 0.025 0.000 1.239 126 W CA 1.154 58.509 57.345 0.017 0.000 1.258 126 W CB -0.329 29.154 29.460 0.038 0.000 1.165 126 W HN 0.362 nan 8.180 nan 0.000 0.466 127 D N 0.104 120.645 120.400 0.234 0.000 2.158 127 D HA -0.200 4.440 4.640 0.000 0.000 0.197 127 D C 1.861 178.216 176.300 0.091 0.000 0.995 127 D CA 1.891 55.978 54.000 0.144 0.000 0.846 127 D CB -0.406 40.454 40.800 0.101 0.000 0.941 127 D HN 0.352 nan 8.370 nan 0.000 0.456 128 E N 0.549 120.781 120.200 0.052 0.000 2.046 128 E HA -0.105 4.245 4.350 0.000 0.000 0.190 128 E C 2.278 178.900 176.600 0.038 0.000 0.982 128 E CA 0.901 57.315 56.400 0.022 0.000 0.800 128 E CB -0.190 29.499 29.700 -0.018 0.000 0.756 128 E HN 0.286 nan 8.360 nan 0.000 0.449 129 A N 2.189 125.038 122.820 0.048 0.000 1.883 129 A HA -0.179 4.141 4.320 0.000 0.000 0.217 129 A C 2.518 180.162 177.584 0.101 0.000 1.186 129 A CA 2.067 54.134 52.037 0.051 0.000 0.624 129 A CB -0.840 18.188 19.000 0.046 0.000 0.822 129 A HN 0.290 nan 8.150 nan 0.000 0.444 130 A N -0.330 122.579 122.820 0.147 0.000 1.873 130 A HA -0.126 4.194 4.320 0.000 0.000 0.218 130 A C 2.267 179.918 177.584 0.111 0.000 1.193 130 A CA 2.514 54.654 52.037 0.171 0.000 0.629 130 A CB -1.356 17.747 19.000 0.172 0.000 0.826 130 A HN 0.667 nan 8.150 nan 0.000 0.447 131 V N 0.918 120.872 119.914 0.067 0.000 2.252 131 V HA -0.356 3.764 4.120 0.000 0.000 0.249 131 V C 2.423 178.530 176.094 0.022 0.000 1.056 131 V CA 2.322 64.634 62.300 0.020 0.000 1.022 131 V CB -1.294 30.537 31.823 0.012 0.000 0.641 131 V HN 0.716 nan 8.190 nan 0.000 0.445 132 N N 0.261 118.991 118.700 0.051 0.000 2.037 132 N HA -0.207 4.533 4.740 0.000 0.000 0.196 132 N C 1.889 177.483 175.510 0.140 0.000 1.034 132 N CA 2.050 55.142 53.050 0.070 0.000 0.861 132 N CB -0.172 38.355 38.487 0.067 0.000 1.039 132 N HN 0.436 nan 8.380 nan 0.000 0.427 133 L N 0.835 122.189 121.223 0.218 0.000 2.079 133 L HA -0.149 4.191 4.340 0.000 0.000 0.210 133 L C 2.558 179.645 176.870 0.361 0.000 1.081 133 L CA 1.188 56.275 54.840 0.411 0.000 0.752 133 L CB -0.371 41.980 42.059 0.487 0.000 0.896 133 L HN 0.192 nan 8.230 nan 0.000 0.433 134 A N -0.131 122.724 122.820 0.058 0.000 2.019 134 A HA -0.151 4.169 4.320 0.000 0.000 0.219 134 A C 1.428 178.864 177.584 -0.246 0.000 1.164 134 A CA 1.088 52.876 52.037 -0.416 0.000 0.644 134 A CB -0.319 18.344 19.000 -0.562 0.000 0.805 134 A HN 0.357 nan 8.150 nan 0.000 0.449 135 K N 1.579 121.966 120.400 -0.022 0.000 3.006 135 K HA 0.207 4.527 4.320 0.000 0.000 0.262 135 K C -0.394 176.284 176.600 0.129 0.000 1.289 135 K CA 0.340 56.646 56.287 0.031 0.000 1.245 135 K CB -0.338 32.169 32.500 0.011 0.000 1.614 135 K HN 0.475 nan 8.250 nan 0.000 0.322 136 S N -0.914 114.935 115.700 0.249 0.000 2.595 136 S HA 0.384 4.854 4.470 0.000 0.000 0.281 136 S C 0.619 175.410 174.600 0.320 0.000 1.117 136 S CA -1.046 57.336 58.200 0.303 0.000 0.873 136 S CB 2.350 65.900 63.200 0.582 0.000 1.108 136 S HN 0.122 nan 8.310 nan 0.000 0.477 137 R N 0.249 120.904 120.500 0.259 0.000 2.091 137 R HA -0.035 4.305 4.340 0.000 0.000 0.238 137 R C 1.743 178.229 176.300 0.309 0.000 1.136 137 R CA 1.801 58.038 56.100 0.228 0.000 0.959 137 R CB -1.436 28.966 30.300 0.170 0.000 0.856 137 R HN 0.878 nan 8.270 nan 0.000 0.437 138 W N 0.241 121.690 121.300 0.247 0.000 2.298 138 W HA -0.329 4.332 4.660 0.000 0.000 0.328 138 W C 2.028 178.666 176.519 0.198 0.000 1.259 138 W CA 2.152 59.646 57.345 0.247 0.000 1.251 138 W CB -1.365 28.313 29.460 0.364 0.000 1.161 138 W HN 0.247 nan 8.180 nan 0.000 0.466 139 Y N 1.562 121.877 120.300 0.025 0.000 2.207 139 Y HA -0.305 4.245 4.550 0.000 0.000 0.287 139 Y C 2.277 178.091 175.900 -0.142 0.000 1.156 139 Y CA 2.782 60.729 58.100 -0.255 0.000 1.182 139 Y CB -0.964 37.459 38.460 -0.062 0.000 0.979 139 Y HN 0.162 nan 8.280 nan 0.000 0.521 140 N N -0.837 117.945 118.700 0.135 0.000 2.106 140 N HA -0.199 4.541 4.740 0.000 0.000 0.188 140 N C 1.667 177.146 175.510 -0.052 0.000 1.029 140 N CA 1.228 54.317 53.050 0.065 0.000 0.848 140 N CB -0.137 38.417 38.487 0.113 0.000 1.007 140 N HN 0.388 nan 8.380 nan 0.000 0.423 141 Q N -0.079 119.706 119.800 -0.026 0.000 2.230 141 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 141 Q C 0.644 176.578 176.000 -0.110 0.000 0.963 141 Q CA 1.026 56.807 55.803 -0.036 0.000 0.866 141 Q CB 0.132 28.890 28.738 0.032 0.000 0.931 141 Q HN 0.413 nan 8.270 nan 0.000 0.452 142 T N -2.321 112.094 114.554 -0.232 0.000 3.296 142 T HA 0.278 4.628 4.350 0.000 0.000 0.333 142 T C -2.399 171.985 174.700 -0.526 0.000 1.280 142 T CA -1.670 60.255 62.100 -0.291 0.000 1.558 142 T CB 1.564 70.323 68.868 -0.182 0.000 0.929 142 T HN -0.172 nan 8.240 nan 0.000 0.596 143 P HA -0.108 nan 4.420 nan 0.000 0.214 143 P C 1.364 178.323 177.300 -0.568 0.000 1.163 143 P CA 1.252 63.883 63.100 -0.782 0.000 0.883 143 P CB 0.156 31.536 31.700 -0.532 0.000 0.788 144 N N -0.193 118.309 118.700 -0.330 0.000 2.104 144 N HA -0.178 4.562 4.740 0.000 0.000 0.190 144 N C 2.005 177.392 175.510 -0.205 0.000 1.024 144 N CA 1.245 54.163 53.050 -0.220 0.000 0.853 144 N CB -0.779 37.615 38.487 -0.154 0.000 1.008 144 N HN 0.258 nan 8.380 nan 0.000 0.424 145 R N 0.717 121.090 120.500 -0.212 0.000 2.075 145 R HA 0.111 4.451 4.340 0.000 0.000 0.226 145 R C 2.066 178.268 176.300 -0.164 0.000 1.114 145 R CA 1.121 57.144 56.100 -0.130 0.000 0.972 145 R CB -0.248 30.024 30.300 -0.047 0.000 0.869 145 R HN 0.114 nan 8.270 nan 0.000 0.437 146 A N 1.924 124.467 122.820 -0.462 0.000 1.873 146 A HA -0.241 4.079 4.320 0.000 0.000 0.218 146 A C 1.977 179.457 177.584 -0.174 0.000 1.193 146 A CA 2.056 53.661 52.037 -0.719 0.000 0.629 146 A CB -0.568 17.720 19.000 -1.186 0.000 0.826 146 A HN 0.444 nan 8.150 nan 0.000 0.447 147 K N -0.705 119.619 120.400 -0.126 0.000 2.089 147 K HA -0.220 4.100 4.320 0.000 0.000 0.210 147 K C 2.299 178.916 176.600 0.029 0.000 1.048 147 K CA 1.745 58.057 56.287 0.042 0.000 0.926 147 K CB -0.277 32.228 32.500 0.009 0.000 0.714 147 K HN 0.439 nan 8.250 nan 0.000 0.448 148 R N 0.594 121.069 120.500 -0.040 0.000 2.073 148 R HA -0.093 4.247 4.340 0.000 0.000 0.234 148 R C 2.465 178.829 176.300 0.107 0.000 1.134 148 R CA 1.268 57.328 56.100 -0.068 0.000 0.952 148 R CB -0.597 29.530 30.300 -0.289 0.000 0.850 148 R HN 0.015 nan 8.270 nan 0.000 0.433 149 V N 1.791 121.814 119.914 0.182 0.000 2.233 149 V HA -0.270 3.850 4.120 0.000 0.000 0.247 149 V C 2.400 178.569 176.094 0.125 0.000 1.050 149 V CA 1.822 64.234 62.300 0.187 0.000 1.010 149 V CB -0.389 31.661 31.823 0.379 0.000 0.637 149 V HN 0.302 nan 8.190 nan 0.000 0.444 150 I N -0.253 120.524 120.570 0.346 0.000 2.151 150 I HA -0.319 3.851 4.170 0.000 0.000 0.243 150 I C 2.538 178.819 176.117 0.274 0.000 1.080 150 I CA 2.183 63.748 61.300 0.442 0.000 1.339 150 I CB -0.841 37.405 38.000 0.410 0.000 1.039 150 I HN 0.366 nan 8.210 nan 0.000 0.409 151 T N 0.388 115.039 114.554 0.161 0.000 2.759 151 T HA -0.174 4.176 4.350 0.000 0.000 0.269 151 T C 1.820 176.548 174.700 0.047 0.000 1.042 151 T CA 2.095 64.252 62.100 0.095 0.000 1.140 151 T CB -0.298 68.602 68.868 0.053 0.000 0.864 151 T HN 0.441 nan 8.240 nan 0.000 0.455 152 T N 1.591 116.154 114.554 0.014 0.000 2.746 152 T HA -0.058 4.292 4.350 0.000 0.000 0.267 152 T C 1.555 176.150 174.700 -0.175 0.000 1.039 152 T CA 0.962 62.987 62.100 -0.124 0.000 1.142 152 T CB -0.475 68.296 68.868 -0.162 0.000 0.866 152 T HN 0.249 nan 8.240 nan 0.000 0.444 153 F N 1.437 121.345 119.950 -0.070 0.000 2.134 153 F HA 0.057 4.584 4.527 0.000 0.000 0.299 153 F C 2.579 178.254 175.800 -0.209 0.000 1.097 153 F CA 0.526 58.457 58.000 -0.116 0.000 1.264 153 F CB -0.526 38.518 39.000 0.074 0.000 1.001 153 F HN 0.006 nan 8.300 nan 0.000 0.479 154 R N -0.352 120.227 120.500 0.132 0.000 2.062 154 R HA -0.140 4.200 4.340 0.000 0.000 0.231 154 R C 2.300 178.541 176.300 -0.099 0.000 1.136 154 R CA 2.227 58.375 56.100 0.081 0.000 0.948 154 R CB -0.517 29.863 30.300 0.134 0.000 0.845 154 R HN 0.416 nan 8.270 nan 0.000 0.430 155 T N -4.255 110.223 114.554 -0.126 0.000 2.976 155 T HA 0.144 4.494 4.350 0.000 0.000 0.257 155 T C 1.418 175.946 174.700 -0.287 0.000 1.051 155 T CA 0.752 62.756 62.100 -0.160 0.000 1.141 155 T CB 0.374 69.186 68.868 -0.093 0.000 0.881 155 T HN 0.416 nan 8.240 nan 0.000 0.461 156 G N 1.664 110.249 108.800 -0.358 0.000 2.143 156 G HA2 -0.211 3.749 3.960 0.000 0.000 0.249 156 G HA3 -0.211 3.749 3.960 0.000 0.000 0.249 156 G C 0.266 174.902 174.900 -0.441 0.000 0.981 156 G CA 0.698 45.531 45.100 -0.445 0.000 0.665 156 G HN 1.172 nan 8.290 nan 0.000 0.528 157 T N -3.972 110.359 114.554 -0.372 0.000 2.841 157 T HA 0.610 4.960 4.350 0.000 0.000 0.276 157 T C 0.274 174.734 174.700 -0.401 0.000 1.003 157 T CA -0.485 61.394 62.100 -0.368 0.000 0.995 157 T CB 1.341 70.125 68.868 -0.139 0.000 1.260 157 T HN 0.385 nan 8.240 nan 0.000 0.581 158 W N 0.343 121.654 121.300 0.019 0.000 2.937 158 W HA 0.334 4.994 4.660 0.000 0.000 0.435 158 W C 0.906 177.485 176.519 0.101 0.000 0.912 158 W CA -0.705 56.689 57.345 0.081 0.000 2.209 158 W CB 0.097 29.589 29.460 0.054 0.000 1.144 158 W HN 0.719 nan 8.180 nan 0.000 0.762 159 D N 0.961 121.487 120.400 0.211 0.000 2.144 159 D HA -0.180 4.460 4.640 0.000 0.000 0.199 159 D C 2.186 178.548 176.300 0.102 0.000 0.984 159 D CA 1.548 55.626 54.000 0.131 0.000 0.834 159 D CB -0.152 40.684 40.800 0.061 0.000 0.955 159 D HN 0.279 nan 8.370 nan 0.000 0.465 160 A N 0.172 123.045 122.820 0.088 0.000 2.067 160 A HA -0.158 4.162 4.320 0.000 0.000 0.219 160 A C 1.234 178.690 177.584 -0.213 0.000 1.158 160 A CA 0.893 52.888 52.037 -0.071 0.000 0.661 160 A CB -0.617 18.311 19.000 -0.120 0.000 0.801 160 A HN 0.254 nan 8.150 nan 0.000 0.452 161 Y N -0.208 120.159 120.300 0.112 0.000 2.493 161 Y HA 0.143 4.693 4.550 0.000 0.000 0.275 161 Y C 1.746 177.668 175.900 0.036 0.000 1.183 161 Y CA -0.304 57.836 58.100 0.067 0.000 1.258 161 Y CB 0.340 38.837 38.460 0.063 0.000 1.108 161 Y HN 0.110 nan 8.280 nan 0.000 0.521 162 K N 0.462 120.933 120.400 0.119 0.000 2.113 162 K HA -0.196 4.124 4.320 0.000 0.000 0.208 162 K C 0.428 177.052 176.600 0.041 0.000 1.047 162 K CA 1.374 57.709 56.287 0.080 0.000 0.928 162 K CB -0.327 32.211 32.500 0.064 0.000 0.716 162 K HN 0.449 nan 8.250 nan 0.000 0.446 163 N N -0.284 118.426 118.700 0.016 0.000 2.279 163 N HA 0.022 4.762 4.740 0.000 0.000 0.226 163 N C -0.094 175.415 175.510 -0.002 0.000 1.126 163 N CA -0.320 52.729 53.050 -0.001 0.000 0.846 163 N CB 0.418 38.895 38.487 -0.017 0.000 1.050 163 N HN 0.100 nan 8.380 nan 0.000 0.502 164 c N 0.000 118.613 118.600 0.021 0.000 2.653 164 c HA 0.000 4.570 4.570 0.000 0.000 0.325 164 c CA 0.000 56.343 56.329 0.023 0.000 1.963 164 c CB 0.000 42.562 42.510 0.087 0.000 2.134 164 c HN 0.000 nan 8.230 nan 0.000 0.568