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 1c68_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEAA VNAAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.742 176.300 -0.930 0.000 1.140 1 M CA 0.000 54.755 55.300 -0.908 0.000 0.988 1 M CB 0.000 31.748 32.600 -1.420 0.000 1.302 2 N N 1.250 119.492 118.700 -0.764 0.000 3.308 2 N HA 0.448 5.189 4.740 0.001 0.000 0.276 2 N C -0.100 175.282 175.510 -0.213 0.000 1.533 2 N CA -0.503 52.330 53.050 -0.361 0.000 0.878 2 N CB 0.356 38.791 38.487 -0.087 0.000 1.566 2 N HN 0.677 nan 8.380 nan 0.000 0.546 3 I N -0.347 120.217 120.570 -0.010 0.000 2.145 3 I HA -0.135 4.036 4.170 0.001 0.000 0.244 3 I C 1.244 177.221 176.117 -0.232 0.000 1.075 3 I CA 1.680 62.915 61.300 -0.109 0.000 1.332 3 I CB -0.359 37.552 38.000 -0.147 0.000 1.033 3 I HN 0.604 nan 8.210 nan 0.000 0.410 4 F N 0.809 120.691 119.950 -0.112 0.000 2.113 4 F HA -0.168 4.360 4.527 0.001 0.000 0.297 4 F C 2.536 178.374 175.800 0.063 0.000 1.103 4 F CA 1.889 59.874 58.000 -0.025 0.000 1.248 4 F CB -0.711 38.247 39.000 -0.070 0.000 0.999 4 F HN 0.093 nan 8.300 nan 0.000 0.475 5 E N -0.105 120.167 120.200 0.119 0.000 2.077 5 E HA -0.274 4.077 4.350 0.001 0.000 0.193 5 E C 2.212 178.753 176.600 -0.098 0.000 0.989 5 E CA 1.413 57.803 56.400 -0.017 0.000 0.800 5 E CB -0.275 29.335 29.700 -0.149 0.000 0.746 5 E HN 0.415 nan 8.360 nan 0.000 0.452 6 M N 0.684 120.156 119.600 -0.214 0.000 2.059 6 M HA -0.193 4.288 4.480 0.001 0.000 0.259 6 M C 2.059 178.273 176.300 -0.142 0.000 1.072 6 M CA 1.629 56.736 55.300 -0.321 0.000 1.117 6 M CB -0.078 32.298 32.600 -0.372 0.000 1.320 6 M HN 0.109 nan 8.290 nan 0.000 0.408 7 L N -0.014 121.145 121.223 -0.107 0.000 2.362 7 L HA -0.161 4.180 4.340 0.001 0.000 0.219 7 L C 2.563 179.387 176.870 -0.077 0.000 1.134 7 L CA 0.537 55.309 54.840 -0.112 0.000 0.807 7 L CB -0.662 41.215 42.059 -0.303 0.000 0.927 7 L HN 0.335 nan 8.230 nan 0.000 0.447 8 R N 0.847 121.333 120.500 -0.022 0.000 2.115 8 R HA -0.078 4.263 4.340 0.001 0.000 0.226 8 R C 1.905 178.175 176.300 -0.049 0.000 1.100 8 R CA 1.499 57.530 56.100 -0.114 0.000 0.980 8 R CB -0.495 29.796 30.300 -0.016 0.000 0.875 8 R HN 0.223 nan 8.270 nan 0.000 0.445 9 I N 0.656 121.237 120.570 0.018 0.000 2.133 9 I HA -0.225 3.946 4.170 0.001 0.000 0.238 9 I C 1.581 177.761 176.117 0.104 0.000 1.074 9 I CA 1.748 63.098 61.300 0.083 0.000 1.342 9 I CB -0.288 37.826 38.000 0.189 0.000 1.053 9 I HN 0.092 nan 8.210 nan 0.000 0.404 10 D N 0.370 120.860 120.400 0.149 0.000 2.218 10 D HA -0.137 4.504 4.640 0.001 0.000 0.204 10 D C 1.873 178.232 176.300 0.099 0.000 0.976 10 D CA 1.055 55.143 54.000 0.148 0.000 0.853 10 D CB -0.109 40.810 40.800 0.199 0.000 0.939 10 D HN 0.426 nan 8.370 nan 0.000 0.481 11 E N -0.187 120.045 120.200 0.054 0.000 2.473 11 E HA 0.256 4.607 4.350 0.001 0.000 0.204 11 E C 1.379 177.996 176.600 0.028 0.000 0.994 11 E CA 0.363 56.813 56.400 0.083 0.000 0.945 11 E CB 1.033 30.807 29.700 0.124 0.000 0.990 11 E HN 0.165 nan 8.360 nan 0.000 0.493 12 G N 1.990 110.772 108.800 -0.030 0.000 2.698 12 G HA2 -0.243 3.717 3.960 0.001 0.000 0.233 12 G HA3 -0.243 3.717 3.960 0.001 0.000 0.233 12 G C -0.764 174.087 174.900 -0.082 0.000 1.352 12 G CA -0.059 45.004 45.100 -0.061 0.000 0.879 12 G HN 0.224 nan 8.290 nan 0.000 0.567 13 L N -0.276 120.900 121.223 -0.079 0.000 2.528 13 L HA 0.818 5.159 4.340 0.001 0.000 0.267 13 L C -0.229 176.618 176.870 -0.039 0.000 0.961 13 L CA -0.575 54.233 54.840 -0.053 0.000 0.866 13 L CB 1.605 43.627 42.059 -0.062 0.000 1.248 13 L HN 0.783 nan 8.230 nan 0.000 0.404 14 R N 5.609 126.124 120.500 0.026 0.000 2.513 14 R HA 0.493 4.834 4.340 0.001 0.000 0.301 14 R C 0.083 176.462 176.300 0.133 0.000 0.968 14 R CA -0.744 55.388 56.100 0.054 0.000 0.872 14 R CB 1.910 32.199 30.300 -0.018 0.000 1.177 14 R HN 0.732 nan 8.270 nan 0.000 0.444 15 L N 1.019 122.294 121.223 0.086 0.000 2.558 15 L HA 0.146 4.487 4.340 0.001 0.000 0.225 15 L C 0.528 177.457 176.870 0.099 0.000 1.128 15 L CA 0.484 55.374 54.840 0.084 0.000 0.868 15 L CB -0.264 41.826 42.059 0.052 0.000 1.006 15 L HN 0.304 nan 8.230 nan 0.000 0.454 16 K N 1.069 121.548 120.400 0.132 0.000 2.259 16 K HA 0.442 4.763 4.320 0.001 0.000 0.252 16 K C -0.373 176.353 176.600 0.209 0.000 0.936 16 K CA -0.605 55.763 56.287 0.134 0.000 0.810 16 K CB 1.207 33.769 32.500 0.104 0.000 1.143 16 K HN -0.097 nan 8.250 nan 0.000 0.427 17 I N 5.354 126.015 120.570 0.150 0.000 2.845 17 I HA -0.008 4.163 4.170 0.001 0.000 0.296 17 I C 0.007 176.285 176.117 0.268 0.000 1.216 17 I CA 0.392 61.785 61.300 0.156 0.000 1.438 17 I CB -0.227 37.820 38.000 0.078 0.000 1.342 17 I HN 0.663 nan 8.210 nan 0.000 0.577 18 Y N 3.908 124.312 120.300 0.172 0.000 2.644 18 Y HA 0.665 5.216 4.550 0.001 0.000 0.338 18 Y C -1.127 174.863 175.900 0.151 0.000 1.119 18 Y CA -1.560 56.630 58.100 0.151 0.000 1.060 18 Y CB 1.035 39.548 38.460 0.088 0.000 1.294 18 Y HN 0.286 nan 8.280 nan 0.000 0.472 19 K N 1.728 122.240 120.400 0.186 0.000 2.138 19 K HA 0.265 4.586 4.320 0.001 0.000 0.263 19 K C -0.923 175.760 176.600 0.138 0.000 0.965 19 K CA -0.701 55.573 56.287 -0.022 0.000 0.868 19 K CB 1.133 33.562 32.500 -0.120 0.000 1.083 19 K HN 0.843 nan 8.250 nan 0.000 0.443 20 D N -0.239 120.182 120.400 0.035 0.000 2.342 20 D HA -0.076 4.565 4.640 0.001 0.000 0.284 20 D C 1.136 177.458 176.300 0.036 0.000 1.198 20 D CA -0.260 53.822 54.000 0.135 0.000 1.061 20 D CB -0.344 40.538 40.800 0.137 0.000 1.130 20 D HN 0.419 nan 8.370 nan 0.000 0.541 21 T N -2.195 112.371 114.554 0.020 0.000 3.055 21 T HA -0.057 4.294 4.350 0.001 0.000 0.265 21 T C 1.091 175.732 174.700 -0.099 0.000 1.111 21 T CA 0.598 62.684 62.100 -0.024 0.000 1.118 21 T CB -0.279 68.590 68.868 0.002 0.000 0.909 21 T HN 0.248 nan 8.240 nan 0.000 0.501 22 E N 0.368 120.464 120.200 -0.174 0.000 2.299 22 E HA 0.166 4.516 4.350 0.001 0.000 0.193 22 E C 1.750 177.963 176.600 -0.646 0.000 0.998 22 E CA 0.760 56.913 56.400 -0.411 0.000 0.851 22 E CB -0.015 29.409 29.700 -0.459 0.000 0.795 22 E HN 0.672 nan 8.360 nan 0.000 0.492 23 G N 0.768 109.310 108.800 -0.430 0.000 2.176 23 G HA2 -0.234 3.727 3.960 0.001 0.000 0.232 23 G HA3 -0.234 3.727 3.960 0.001 0.000 0.232 23 G C -0.238 174.463 174.900 -0.332 0.000 0.986 23 G CA -0.092 44.806 45.100 -0.337 0.000 0.643 23 G HN 0.097 nan 8.290 nan 0.000 0.522 24 Y N 0.306 120.474 120.300 -0.220 0.000 2.299 24 Y HA 0.592 5.143 4.550 0.001 0.000 0.326 24 Y C 0.841 176.567 175.900 -0.290 0.000 1.164 24 Y CA -1.905 56.045 58.100 -0.250 0.000 1.234 24 Y CB 0.192 38.580 38.460 -0.121 0.000 1.219 24 Y HN 0.168 nan 8.280 nan 0.000 0.497 25 Y N 1.539 121.890 120.300 0.085 0.000 2.569 25 Y HA 0.268 4.819 4.550 0.001 0.000 0.332 25 Y C 0.718 176.531 175.900 -0.145 0.000 1.120 25 Y CA 0.319 58.392 58.100 -0.046 0.000 1.416 25 Y CB 0.161 38.607 38.460 -0.023 0.000 1.210 25 Y HN 0.499 nan 8.280 nan 0.000 0.528 26 T N 4.499 118.951 114.554 -0.171 0.000 2.864 26 T HA 0.722 5.073 4.350 0.001 0.000 0.299 26 T C -1.263 173.136 174.700 -0.502 0.000 1.166 26 T CA -0.713 61.151 62.100 -0.394 0.000 1.007 26 T CB 2.068 70.526 68.868 -0.684 0.000 1.219 26 T HN 0.525 nan 8.240 nan 0.000 0.506 27 I N -0.564 119.885 120.570 -0.201 0.000 3.149 27 I HA 0.571 4.742 4.170 0.001 0.000 0.310 27 I C 0.469 176.742 176.117 0.259 0.000 1.343 27 I CA 0.357 61.713 61.300 0.094 0.000 0.955 27 I CB 1.637 39.708 38.000 0.119 0.000 1.309 27 I HN 0.930 nan 8.210 nan 0.000 0.478 28 G N 3.969 112.937 108.800 0.281 0.000 2.531 28 G HA2 -0.271 3.690 3.960 0.001 0.000 0.274 28 G HA3 -0.271 3.690 3.960 0.001 0.000 0.274 28 G C -0.137 174.876 174.900 0.188 0.000 1.159 28 G CA 0.289 45.509 45.100 0.199 0.000 0.969 28 G HN 0.739 nan 8.290 nan 0.000 0.554 29 I N 2.727 123.363 120.570 0.110 0.000 2.373 29 I HA 0.476 4.647 4.170 0.001 0.000 0.287 29 I C 1.402 177.650 176.117 0.219 0.000 1.124 29 I CA 0.868 62.149 61.300 -0.031 0.000 1.273 29 I CB 0.111 37.766 38.000 -0.575 0.000 1.578 29 I HN 1.852 nan 8.210 nan 0.000 0.572 30 G N 2.114 111.104 108.800 0.317 0.000 2.147 30 G HA2 -0.338 3.623 3.960 0.001 0.000 0.244 30 G HA3 -0.338 3.623 3.960 0.001 0.000 0.244 30 G C 0.170 175.193 174.900 0.205 0.000 1.005 30 G CA -0.195 45.118 45.100 0.355 0.000 0.713 30 G HN 0.676 nan 8.290 nan 0.000 0.515 31 H N -0.064 119.078 119.070 0.120 0.000 3.109 31 H HA 0.524 5.081 4.556 0.001 0.000 0.266 31 H C 0.759 176.068 175.328 -0.031 0.000 1.334 31 H CA -0.694 55.376 56.048 0.037 0.000 1.456 31 H CB 0.137 29.943 29.762 0.072 0.000 1.587 31 H HN 0.360 nan 8.280 nan 0.000 0.500 32 L N 5.177 126.126 121.223 -0.457 0.000 2.499 32 L HA 0.025 4.366 4.340 0.001 0.000 0.273 32 L C -0.059 176.594 176.870 -0.362 0.000 1.195 32 L CA 0.588 55.232 54.840 -0.326 0.000 0.882 32 L CB 0.320 42.225 42.059 -0.256 0.000 1.133 32 L HN 0.807 nan 8.230 nan 0.000 0.483 33 L N 2.807 123.946 121.223 -0.140 0.000 2.349 33 L HA 0.290 4.630 4.340 0.001 0.000 0.200 33 L C 0.660 177.497 176.870 -0.056 0.000 1.064 33 L CA 0.632 55.443 54.840 -0.049 0.000 0.821 33 L CB 0.058 42.142 42.059 0.041 0.000 1.027 33 L HN 0.774 nan 8.230 nan 0.000 0.476 34 T N -1.845 112.684 114.554 -0.043 0.000 3.087 34 T HA 0.161 4.512 4.350 0.001 0.000 0.351 34 T C -0.098 174.516 174.700 -0.144 0.000 1.520 34 T CA -0.647 61.408 62.100 -0.075 0.000 1.111 34 T CB 1.525 70.388 68.868 -0.008 0.000 1.353 34 T HN -0.043 nan 8.240 nan 0.000 0.481 35 K N 1.303 121.513 120.400 -0.316 0.000 2.296 35 K HA 0.065 4.386 4.320 0.001 0.000 0.200 35 K C 1.221 177.719 176.600 -0.171 0.000 1.048 35 K CA 0.352 56.266 56.287 -0.621 0.000 0.966 35 K CB -0.021 32.058 32.500 -0.702 0.000 0.754 35 K HN 0.616 nan 8.250 nan 0.000 0.466 36 S N 1.496 117.175 115.700 -0.035 0.000 2.573 36 S HA 0.047 4.518 4.470 0.001 0.000 0.277 36 S C -1.951 172.770 174.600 0.201 0.000 1.346 36 S CA -1.113 57.128 58.200 0.068 0.000 1.034 36 S CB 0.850 64.078 63.200 0.046 0.000 0.879 36 S HN -0.080 nan 8.310 nan 0.000 0.528 37 P HA 0.147 nan 4.420 nan 0.000 0.245 37 P C 0.010 177.515 177.300 0.342 0.000 1.206 37 P CA 0.087 63.344 63.100 0.261 0.000 0.781 37 P CB 0.056 31.843 31.700 0.144 0.000 0.994 38 S N 0.787 116.605 115.700 0.196 0.000 2.448 38 S HA 0.131 4.601 4.470 0.001 0.000 0.279 38 S C 1.099 175.642 174.600 -0.094 0.000 1.195 38 S CA -0.649 57.593 58.200 0.069 0.000 1.051 38 S CB -0.137 63.073 63.200 0.018 0.000 0.948 38 S HN -0.071 nan 8.310 nan 0.000 0.493 39 L N 6.183 127.296 121.223 -0.184 0.000 2.201 39 L HA 0.012 4.353 4.340 0.001 0.000 0.212 39 L C 1.809 178.497 176.870 -0.303 0.000 1.105 39 L CA 1.730 56.268 54.840 -0.503 0.000 0.775 39 L CB -0.648 41.196 42.059 -0.359 0.000 0.913 39 L HN 0.662 nan 8.230 nan 0.000 0.440 40 N N 0.604 119.212 118.700 -0.153 0.000 2.106 40 N HA -0.134 4.607 4.740 0.001 0.000 0.188 40 N C 1.906 177.360 175.510 -0.094 0.000 1.029 40 N CA 1.591 54.581 53.050 -0.100 0.000 0.848 40 N CB -0.480 37.975 38.487 -0.054 0.000 1.007 40 N HN 0.526 nan 8.380 nan 0.000 0.423 41 A N 1.504 124.277 122.820 -0.078 0.000 1.892 41 A HA -0.135 4.186 4.320 0.001 0.000 0.218 41 A C 2.429 179.968 177.584 -0.075 0.000 1.188 41 A CA 2.352 54.356 52.037 -0.054 0.000 0.631 41 A CB -0.973 18.009 19.000 -0.029 0.000 0.822 41 A HN 0.356 nan 8.150 nan 0.000 0.447 42 A N -0.277 122.456 122.820 -0.143 0.000 1.908 42 A HA -0.199 4.122 4.320 0.001 0.000 0.218 42 A C 2.099 179.607 177.584 -0.127 0.000 1.181 42 A CA 1.950 53.884 52.037 -0.172 0.000 0.627 42 A CB -0.454 18.325 19.000 -0.369 0.000 0.818 42 A HN 0.608 nan 8.150 nan 0.000 0.445 43 K N -0.143 120.177 120.400 -0.134 0.000 2.097 43 K HA -0.084 4.237 4.320 0.001 0.000 0.205 43 K C 2.407 178.979 176.600 -0.046 0.000 1.050 43 K CA 1.224 57.463 56.287 -0.080 0.000 0.938 43 K CB -0.239 32.217 32.500 -0.074 0.000 0.718 43 K HN 0.501 nan 8.250 nan 0.000 0.442 44 S N 1.529 117.202 115.700 -0.045 0.000 2.359 44 S HA -0.226 4.245 4.470 0.001 0.000 0.223 44 S C 1.965 176.555 174.600 -0.016 0.000 1.039 44 S CA 1.352 59.536 58.200 -0.027 0.000 1.042 44 S CB -0.177 63.008 63.200 -0.024 0.000 0.915 44 S HN 0.181 nan 8.310 nan 0.000 0.439 45 E N 0.694 120.886 120.200 -0.015 0.000 2.058 45 E HA -0.131 4.220 4.350 0.001 0.000 0.194 45 E C 2.106 178.717 176.600 0.018 0.000 0.997 45 E CA 1.230 57.633 56.400 0.003 0.000 0.801 45 E CB -0.690 29.010 29.700 -0.000 0.000 0.746 45 E HN 0.520 nan 8.360 nan 0.000 0.450 46 L N 1.893 123.121 121.223 0.008 0.000 2.046 46 L HA -0.163 4.178 4.340 0.001 0.000 0.208 46 L C 1.515 178.386 176.870 0.001 0.000 1.077 46 L CA 1.918 56.767 54.840 0.015 0.000 0.747 46 L CB -0.698 41.364 42.059 0.005 0.000 0.896 46 L HN -0.073 nan 8.230 nan 0.000 0.432 47 D N -0.179 120.218 120.400 -0.005 0.000 2.123 47 D HA -0.259 4.382 4.640 0.001 0.000 0.196 47 D C 2.134 178.431 176.300 -0.005 0.000 0.992 47 D CA 1.612 55.608 54.000 -0.006 0.000 0.833 47 D CB -0.129 40.665 40.800 -0.009 0.000 0.954 47 D HN 0.419 nan 8.370 nan 0.000 0.455 48 K N 0.566 120.965 120.400 -0.002 0.000 2.097 48 K HA -0.084 4.237 4.320 0.001 0.000 0.206 48 K C 1.957 178.557 176.600 -0.000 0.000 1.049 48 K CA 1.333 57.620 56.287 0.000 0.000 0.933 48 K CB -0.027 32.475 32.500 0.004 0.000 0.717 48 K HN 0.052 nan 8.250 nan 0.000 0.442 49 A N 1.006 123.826 122.820 -0.000 0.000 1.897 49 A HA -0.071 4.250 4.320 0.001 0.000 0.215 49 A C 1.988 179.552 177.584 -0.035 0.000 1.181 49 A CA 1.077 53.103 52.037 -0.019 0.000 0.620 49 A CB -0.314 18.663 19.000 -0.038 0.000 0.821 49 A HN 0.281 nan 8.150 nan 0.000 0.443 50 I N -1.259 119.295 120.570 -0.027 0.000 2.406 50 I HA 0.056 4.227 4.170 0.001 0.000 0.249 50 I C 1.881 177.991 176.117 -0.013 0.000 1.122 50 I CA 1.551 62.837 61.300 -0.023 0.000 1.431 50 I CB -1.496 36.494 38.000 -0.017 0.000 1.087 50 I HN 0.559 nan 8.210 nan 0.000 0.424 51 G N 2.314 111.108 108.800 -0.009 0.000 2.130 51 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 51 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 51 G C 0.380 175.278 174.900 -0.004 0.000 0.999 51 G CA 0.370 45.467 45.100 -0.006 0.000 0.686 51 G HN 0.616 nan 8.290 nan 0.000 0.515 52 R N -1.763 118.734 120.500 -0.005 0.000 2.789 52 R HA 0.332 4.672 4.340 0.001 0.000 0.279 52 R C -1.204 175.094 176.300 -0.004 0.000 1.010 52 R CA -0.608 55.490 56.100 -0.003 0.000 0.855 52 R CB -0.033 30.266 30.300 -0.002 0.000 1.312 52 R HN 0.101 nan 8.270 nan 0.000 0.479 53 N N 0.413 119.111 118.700 -0.003 0.000 2.448 53 N HA 0.031 4.771 4.740 0.001 0.000 0.250 53 N C 0.608 176.117 175.510 -0.003 0.000 1.136 53 N CA 0.132 53.179 53.050 -0.004 0.000 0.953 53 N CB 0.891 39.376 38.487 -0.004 0.000 1.251 53 N HN 0.624 nan 8.380 nan 0.000 0.502 54 T N 0.515 115.067 114.554 -0.003 0.000 3.044 54 T HA -0.013 4.338 4.350 0.001 0.000 0.255 54 T C 0.896 175.596 174.700 0.002 0.000 1.073 54 T CA 0.177 62.277 62.100 0.001 0.000 1.125 54 T CB -0.101 68.769 68.868 0.003 0.000 0.908 54 T HN 0.635 nan 8.240 nan 0.000 0.480 55 N N 0.759 119.457 118.700 -0.004 0.000 2.780 55 N HA -0.136 4.605 4.740 0.001 0.000 0.248 55 N C 0.924 176.433 175.510 -0.002 0.000 1.102 55 N CA 1.424 54.471 53.050 -0.004 0.000 0.697 55 N CB -1.625 36.862 38.487 -0.000 0.000 1.028 55 N HN 1.177 nan 8.380 nan 0.000 0.554 56 G N -2.641 106.156 108.800 -0.005 0.000 2.162 56 G HA2 -0.213 3.748 3.960 0.001 0.000 0.260 56 G HA3 -0.213 3.748 3.960 0.001 0.000 0.260 56 G C -0.061 174.854 174.900 0.024 0.000 0.976 56 G CA 0.518 45.619 45.100 0.002 0.000 0.655 56 G HN 1.096 nan 8.290 nan 0.000 0.533 57 V N 1.645 121.572 119.914 0.023 0.000 2.808 57 V HA 0.760 4.881 4.120 0.001 0.000 0.308 57 V C 0.374 176.485 176.094 0.029 0.000 1.099 57 V CA -0.462 61.858 62.300 0.034 0.000 0.920 57 V CB 2.048 33.889 31.823 0.029 0.000 1.014 57 V HN 0.718 nan 8.190 nan 0.000 0.425 58 I N 0.543 121.135 120.570 0.037 0.000 3.170 58 I HA 0.892 5.063 4.170 0.001 0.000 0.312 58 I C 0.227 176.363 176.117 0.032 0.000 1.085 58 I CA -0.634 60.685 61.300 0.031 0.000 0.999 58 I CB 2.436 40.457 38.000 0.034 0.000 1.233 58 I HN 0.679 nan 8.210 nan 0.000 0.467 59 T N -1.136 113.435 114.554 0.027 0.000 2.912 59 T HA 0.303 4.654 4.350 0.001 0.000 0.280 59 T C 0.809 175.528 174.700 0.032 0.000 0.989 59 T CA -0.476 61.640 62.100 0.026 0.000 0.995 59 T CB 1.819 70.698 68.868 0.020 0.000 1.077 59 T HN 0.883 nan 8.240 nan 0.000 0.531 60 K N 0.453 120.870 120.400 0.029 0.000 2.044 60 K HA -0.212 4.109 4.320 0.001 0.000 0.210 60 K C 1.578 178.205 176.600 0.044 0.000 1.049 60 K CA 2.437 58.744 56.287 0.034 0.000 0.927 60 K CB -0.543 31.972 32.500 0.025 0.000 0.713 60 K HN 0.738 nan 8.250 nan 0.000 0.443 61 D N 0.244 120.665 120.400 0.035 0.000 2.104 61 D HA -0.170 4.470 4.640 0.001 0.000 0.194 61 D C 1.702 178.029 176.300 0.046 0.000 0.994 61 D CA 1.630 55.652 54.000 0.037 0.000 0.830 61 D CB -0.016 40.797 40.800 0.023 0.000 0.959 61 D HN 0.370 nan 8.370 nan 0.000 0.452 62 E N 0.327 120.549 120.200 0.037 0.000 2.085 62 E HA -0.197 4.154 4.350 0.001 0.000 0.194 62 E C 2.140 178.768 176.600 0.046 0.000 0.994 62 E CA 1.112 57.530 56.400 0.031 0.000 0.801 62 E CB -0.144 29.568 29.700 0.019 0.000 0.743 62 E HN 0.296 nan 8.360 nan 0.000 0.453 63 A N 1.133 123.992 122.820 0.065 0.000 1.930 63 A HA -0.228 4.093 4.320 0.001 0.000 0.217 63 A C 1.930 179.618 177.584 0.174 0.000 1.175 63 A CA 1.417 53.512 52.037 0.097 0.000 0.627 63 A CB -0.365 18.683 19.000 0.080 0.000 0.815 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.607 119.690 120.200 0.163 0.000 2.153 64 E HA -0.177 4.174 4.350 0.001 0.000 0.194 64 E C 2.058 178.798 176.600 0.233 0.000 0.988 64 E CA 1.227 57.772 56.400 0.241 0.000 0.811 64 E CB -0.036 29.758 29.700 0.157 0.000 0.746 64 E HN 0.608 nan 8.360 nan 0.000 0.466 65 K N 0.452 120.935 120.400 0.139 0.000 2.021 65 K HA -0.066 4.254 4.320 0.001 0.000 0.205 65 K C 2.130 178.796 176.600 0.110 0.000 1.047 65 K CA 0.626 56.970 56.287 0.096 0.000 0.943 65 K CB -0.007 32.520 32.500 0.045 0.000 0.725 65 K HN 0.069 nan 8.250 nan 0.000 0.439 66 L N 0.516 121.790 121.223 0.084 0.000 2.081 66 L HA -0.226 4.114 4.340 0.001 0.000 0.212 66 L C 2.442 179.457 176.870 0.242 0.000 1.080 66 L CA 1.124 55.988 54.840 0.040 0.000 0.754 66 L CB -0.535 41.443 42.059 -0.136 0.000 0.893 66 L HN 0.210 nan 8.230 nan 0.000 0.433 67 F N 1.473 121.516 119.950 0.155 0.000 2.075 67 F HA -0.223 4.305 4.527 0.001 0.000 0.297 67 F C 2.465 178.433 175.800 0.280 0.000 1.113 67 F CA 1.578 59.728 58.000 0.250 0.000 1.218 67 F CB -0.592 38.548 39.000 0.234 0.000 0.984 67 F HN 0.102 nan 8.300 nan 0.000 0.472 68 N N 0.601 119.404 118.700 0.172 0.000 2.061 68 N HA -0.234 4.507 4.740 0.001 0.000 0.193 68 N C 1.896 177.468 175.510 0.102 0.000 1.030 68 N CA 1.879 55.010 53.050 0.135 0.000 0.856 68 N CB -0.686 37.857 38.487 0.092 0.000 1.023 68 N HN 0.540 nan 8.380 nan 0.000 0.424 69 Q N 0.184 120.046 119.800 0.103 0.000 2.119 69 Q HA -0.107 4.234 4.340 0.001 0.000 0.201 69 Q C 1.144 177.203 176.000 0.098 0.000 0.972 69 Q CA 1.022 56.875 55.803 0.083 0.000 0.847 69 Q CB 0.002 28.784 28.738 0.073 0.000 0.903 69 Q HN 0.355 nan 8.270 nan 0.000 0.433 70 D N -0.121 120.377 120.400 0.162 0.000 2.097 70 D HA -0.126 4.515 4.640 0.001 0.000 0.195 70 D C 1.983 178.401 176.300 0.197 0.000 0.989 70 D CA 0.953 55.079 54.000 0.209 0.000 0.827 70 D CB -0.183 40.850 40.800 0.389 0.000 0.966 70 D HN 0.040 nan 8.370 nan 0.000 0.456 71 V N 1.041 120.997 119.914 0.070 0.000 2.295 71 V HA -0.233 3.888 4.120 0.001 0.000 0.246 71 V C 2.124 178.200 176.094 -0.031 0.000 1.049 71 V CA 1.797 64.037 62.300 -0.101 0.000 1.024 71 V CB -0.480 30.969 31.823 -0.624 0.000 0.648 71 V HN 0.081 nan 8.190 nan 0.000 0.447 72 D N 0.243 120.647 120.400 0.008 0.000 2.116 72 D HA -0.182 4.459 4.640 0.001 0.000 0.193 72 D C 2.137 178.442 176.300 0.008 0.000 0.998 72 D CA 1.735 55.746 54.000 0.020 0.000 0.836 72 D CB -0.191 40.633 40.800 0.040 0.000 0.951 72 D HN 0.377 nan 8.370 nan 0.000 0.449 73 A N 0.532 123.364 122.820 0.020 0.000 1.877 73 A HA -0.000 4.321 4.320 0.001 0.000 0.216 73 A C 2.389 179.969 177.584 -0.007 0.000 1.186 73 A CA 2.481 54.522 52.037 0.006 0.000 0.620 73 A CB -1.203 17.806 19.000 0.015 0.000 0.822 73 A HN 0.314 nan 8.150 nan 0.000 0.443 74 A N -0.179 122.650 122.820 0.015 0.000 1.869 74 A HA -0.153 4.168 4.320 0.001 0.000 0.218 74 A C 2.259 179.821 177.584 -0.037 0.000 1.203 74 A CA 2.665 54.712 52.037 0.016 0.000 0.638 74 A CB -1.390 17.670 19.000 0.100 0.000 0.831 74 A HN 0.730 nan 8.150 nan 0.000 0.450 75 V N -0.387 119.495 119.914 -0.053 0.000 2.287 75 V HA -0.305 3.815 4.120 0.001 0.000 0.248 75 V C 2.522 178.529 176.094 -0.146 0.000 1.053 75 V CA 2.333 64.559 62.300 -0.123 0.000 1.027 75 V CB -1.070 30.701 31.823 -0.087 0.000 0.646 75 V HN 0.511 nan 8.190 nan 0.000 0.447 76 R N 0.635 121.087 120.500 -0.081 0.000 2.120 76 R HA -0.063 4.278 4.340 0.001 0.000 0.234 76 R C 2.538 178.792 176.300 -0.077 0.000 1.123 76 R CA 1.383 57.440 56.100 -0.073 0.000 0.975 76 R CB -0.837 29.440 30.300 -0.039 0.000 0.866 76 R HN 0.622 nan 8.270 nan 0.000 0.446 77 G N 1.252 110.012 108.800 -0.065 0.000 2.433 77 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 77 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 77 G C 1.410 176.263 174.900 -0.079 0.000 1.186 77 G CA 0.731 45.797 45.100 -0.058 0.000 0.779 77 G HN 0.150 nan 8.290 nan 0.000 0.543 78 I N 0.634 121.134 120.570 -0.116 0.000 2.074 78 I HA -0.243 3.927 4.170 0.001 0.000 0.238 78 I C 2.590 178.607 176.117 -0.166 0.000 1.037 78 I CA 1.130 62.338 61.300 -0.154 0.000 1.301 78 I CB -0.255 37.571 38.000 -0.290 0.000 1.016 78 I HN 0.094 nan 8.210 nan 0.000 0.400 79 L N 0.743 121.822 121.223 -0.239 0.000 2.651 79 L HA -0.165 4.176 4.340 0.001 0.000 0.236 79 L C 2.194 179.011 176.870 -0.088 0.000 1.173 79 L CA 0.740 55.470 54.840 -0.183 0.000 0.843 79 L CB -0.559 41.394 42.059 -0.177 0.000 0.964 79 L HN 0.475 nan 8.230 nan 0.000 0.454 80 R N -0.968 119.490 120.500 -0.071 0.000 2.531 80 R HA 0.084 4.425 4.340 0.001 0.000 0.316 80 R C 0.084 176.369 176.300 -0.026 0.000 0.955 80 R CA -0.145 55.931 56.100 -0.039 0.000 1.120 80 R CB -0.135 30.146 30.300 -0.031 0.000 1.361 80 R HN 0.097 nan 8.270 nan 0.000 0.534 81 N N 1.383 120.067 118.700 -0.028 0.000 2.414 81 N HA 0.165 4.906 4.740 0.001 0.000 0.256 81 N C 0.429 175.939 175.510 0.000 0.000 1.029 81 N CA 0.368 53.411 53.050 -0.011 0.000 0.948 81 N CB 1.870 40.352 38.487 -0.008 0.000 1.102 81 N HN 0.262 nan 8.380 nan 0.000 0.496 82 A N 4.743 127.566 122.820 0.005 0.000 2.067 82 A HA -0.084 4.236 4.320 0.001 0.000 0.219 82 A C 1.962 179.560 177.584 0.023 0.000 1.158 82 A CA 1.042 53.087 52.037 0.013 0.000 0.661 82 A CB -0.015 18.991 19.000 0.010 0.000 0.801 82 A HN 0.633 nan 8.150 nan 0.000 0.452 83 K N -0.274 120.141 120.400 0.025 0.000 2.076 83 K HA 0.105 4.425 4.320 0.001 0.000 0.204 83 K C 1.833 178.463 176.600 0.051 0.000 1.051 83 K CA 0.815 57.123 56.287 0.035 0.000 0.949 83 K CB -0.412 32.109 32.500 0.035 0.000 0.726 83 K HN 0.540 nan 8.250 nan 0.000 0.443 84 L N 0.953 122.205 121.223 0.050 0.000 2.072 84 L HA -0.084 4.257 4.340 0.001 0.000 0.205 84 L C 2.675 179.602 176.870 0.095 0.000 1.079 84 L CA 0.963 55.846 54.840 0.071 0.000 0.752 84 L CB -0.480 41.605 42.059 0.042 0.000 0.906 84 L HN 0.165 nan 8.230 nan 0.000 0.436 85 K N 0.538 120.971 120.400 0.055 0.000 2.052 85 K HA -0.217 4.104 4.320 0.001 0.000 0.215 85 K C -0.476 176.211 176.600 0.145 0.000 1.053 85 K CA 2.227 58.556 56.287 0.071 0.000 0.934 85 K CB -0.916 31.601 32.500 0.028 0.000 0.717 85 K HN 0.228 nan 8.250 nan 0.000 0.450 86 P HA -0.079 nan 4.420 nan 0.000 0.219 86 P C 1.529 178.902 177.300 0.122 0.000 1.150 86 P CA 0.835 63.997 63.100 0.102 0.000 0.814 86 P CB 0.037 31.777 31.700 0.068 0.000 0.787 87 V N -0.703 119.296 119.914 0.142 0.000 2.244 87 V HA -0.264 3.857 4.120 0.001 0.000 0.244 87 V C 2.473 178.671 176.094 0.174 0.000 1.042 87 V CA 1.790 64.182 62.300 0.155 0.000 1.006 87 V CB -1.525 30.404 31.823 0.177 0.000 0.641 87 V HN -0.023 nan 8.190 nan 0.000 0.446 88 Y N 1.653 121.997 120.300 0.073 0.000 2.069 88 Y HA -0.348 4.202 4.550 -0.000 0.000 0.278 88 Y C 2.308 178.232 175.900 0.040 0.000 1.175 88 Y CA 2.392 60.522 58.100 0.050 0.000 1.134 88 Y CB -0.475 38.004 38.460 0.033 0.000 0.965 88 Y HN 0.332 nan 8.280 nan 0.000 0.498 89 D N -0.857 119.661 120.400 0.197 0.000 2.218 89 D HA -0.152 4.489 4.640 0.001 0.000 0.204 89 D C 2.396 178.701 176.300 0.008 0.000 0.976 89 D CA 1.531 55.592 54.000 0.102 0.000 0.853 89 D CB -0.382 40.509 40.800 0.152 0.000 0.939 89 D HN 0.505 nan 8.370 nan 0.000 0.481 90 S N -0.740 114.979 115.700 0.031 0.000 2.489 90 S HA 0.024 4.495 4.470 0.001 0.000 0.228 90 S C 0.989 175.606 174.600 0.029 0.000 0.995 90 S CA -0.118 58.106 58.200 0.040 0.000 0.934 90 S CB -0.200 63.041 63.200 0.069 0.000 0.771 90 S HN 0.100 nan 8.310 nan 0.000 0.522 91 L N 3.003 124.204 121.223 -0.037 0.000 2.439 91 L HA 0.333 4.673 4.340 0.001 0.000 0.261 91 L C 0.786 177.574 176.870 -0.137 0.000 1.153 91 L CA -0.840 53.961 54.840 -0.064 0.000 0.808 91 L CB 0.328 42.296 42.059 -0.152 0.000 1.126 91 L HN 0.385 nan 8.230 nan 0.000 0.460 92 D N 0.977 121.294 120.400 -0.137 0.000 2.414 92 D HA 0.103 4.744 4.640 0.001 0.000 0.259 92 D C 0.715 176.886 176.300 -0.216 0.000 1.269 92 D CA -0.155 53.755 54.000 -0.150 0.000 1.028 92 D CB 1.134 41.841 40.800 -0.155 0.000 1.093 92 D HN 0.541 nan 8.370 nan 0.000 0.545 93 A N -0.003 122.713 122.820 -0.174 0.000 1.929 93 A HA -0.037 4.283 4.320 0.001 0.000 0.216 93 A C 2.406 179.864 177.584 -0.210 0.000 1.176 93 A CA 1.056 53.001 52.037 -0.155 0.000 0.628 93 A CB -0.822 18.145 19.000 -0.055 0.000 0.816 93 A HN 0.390 nan 8.150 nan 0.000 0.444 94 V N 0.198 119.925 119.914 -0.311 0.000 2.295 94 V HA -0.274 3.847 4.120 0.001 0.000 0.246 94 V C 2.607 178.349 176.094 -0.586 0.000 1.049 94 V CA 2.257 64.224 62.300 -0.555 0.000 1.024 94 V CB -0.834 30.573 31.823 -0.693 0.000 0.648 94 V HN 0.537 nan 8.190 nan 0.000 0.447 95 R N -0.316 119.866 120.500 -0.529 0.000 2.096 95 R HA -0.124 4.216 4.340 0.001 0.000 0.235 95 R C 2.519 178.459 176.300 -0.601 0.000 1.127 95 R CA 1.306 57.029 56.100 -0.628 0.000 0.968 95 R CB -0.372 29.607 30.300 -0.536 0.000 0.861 95 R HN 0.471 nan 8.270 nan 0.000 0.440 96 R N 0.433 120.676 120.500 -0.429 0.000 2.083 96 R HA -0.133 4.208 4.340 0.001 0.000 0.237 96 R C 2.389 178.584 176.300 -0.175 0.000 1.137 96 R CA 1.573 57.462 56.100 -0.352 0.000 0.951 96 R CB -0.444 29.600 30.300 -0.425 0.000 0.851 96 R HN 0.231 nan 8.270 nan 0.000 0.434 97 A N 1.089 123.799 122.820 -0.185 0.000 1.908 97 A HA -0.164 4.157 4.320 0.001 0.000 0.218 97 A C 2.357 179.842 177.584 -0.164 0.000 1.181 97 A CA 1.806 53.787 52.037 -0.094 0.000 0.627 97 A CB -0.665 18.347 19.000 0.020 0.000 0.818 97 A HN 0.437 nan 8.150 nan 0.000 0.445 98 A N -0.665 121.936 122.820 -0.364 0.000 1.902 98 A HA -0.030 4.290 4.320 0.001 0.000 0.217 98 A C 2.107 179.531 177.584 -0.267 0.000 1.181 98 A CA 1.730 53.532 52.037 -0.393 0.000 0.623 98 A CB -0.591 17.945 19.000 -0.774 0.000 0.818 98 A HN 0.620 nan 8.150 nan 0.000 0.443 99 L N 0.139 121.166 121.223 -0.327 0.000 2.046 99 L HA -0.112 4.229 4.340 0.001 0.000 0.208 99 L C 2.220 179.118 176.870 0.046 0.000 1.077 99 L CA 1.714 56.556 54.840 0.004 0.000 0.747 99 L CB -0.529 41.602 42.059 0.120 0.000 0.896 99 L HN 0.458 nan 8.230 nan 0.000 0.432 100 I N -0.523 120.070 120.570 0.040 0.000 2.226 100 I HA -0.285 3.885 4.170 0.001 0.000 0.245 100 I C 2.364 178.513 176.117 0.053 0.000 1.100 100 I CA 1.272 62.600 61.300 0.047 0.000 1.374 100 I CB -0.648 37.371 38.000 0.031 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.480 120.192 118.700 0.020 0.000 2.104 101 N HA -0.205 4.535 4.740 0.001 0.000 0.190 101 N C 1.942 177.536 175.510 0.139 0.000 1.024 101 N CA 1.791 54.876 53.050 0.057 0.000 0.853 101 N CB -0.084 38.448 38.487 0.075 0.000 1.008 101 N HN 0.305 nan 8.380 nan 0.000 0.424 102 M N -0.111 119.527 119.600 0.063 0.000 2.117 102 M HA -0.121 4.359 4.480 0.001 0.000 0.262 102 M C 2.208 178.477 176.300 -0.051 0.000 1.065 102 M CA 1.056 56.312 55.300 -0.073 0.000 1.114 102 M CB -0.151 32.324 32.600 -0.208 0.000 1.361 102 M HN -0.046 nan 8.290 nan 0.000 0.408 103 V N -0.260 119.664 119.914 0.016 0.000 2.427 103 V HA -0.252 3.869 4.120 0.001 0.000 0.248 103 V C 2.083 178.235 176.094 0.096 0.000 1.051 103 V CA 1.685 64.003 62.300 0.029 0.000 1.048 103 V CB -0.746 31.097 31.823 0.032 0.000 0.666 103 V HN 0.382 nan 8.190 nan 0.000 0.456 104 F N 0.602 120.544 119.950 -0.013 0.000 2.234 104 F HA -0.172 4.355 4.527 0.001 0.000 0.299 104 F C 2.444 178.266 175.800 0.036 0.000 1.087 104 F CA 2.159 60.169 58.000 0.016 0.000 1.340 104 F CB -0.034 38.986 39.000 0.034 0.000 1.031 104 F HN 0.153 nan 8.300 nan 0.000 0.500 105 Q N 0.193 120.186 119.800 0.323 0.000 2.089 105 Q HA -0.115 4.226 4.340 0.001 0.000 0.195 105 Q C 2.041 178.090 176.000 0.080 0.000 0.963 105 Q CA 1.660 57.599 55.803 0.226 0.000 0.834 105 Q CB -0.087 28.811 28.738 0.267 0.000 0.906 105 Q HN 0.594 nan 8.270 nan 0.000 0.452 106 M N -2.047 117.563 119.600 0.017 0.000 2.333 106 M HA 0.400 4.881 4.480 0.001 0.000 0.257 106 M C 0.284 176.582 176.300 -0.004 0.000 1.078 106 M CA 0.650 55.956 55.300 0.009 0.000 1.005 106 M CB 1.287 33.879 32.600 -0.015 0.000 1.444 106 M HN 0.125 nan 8.290 nan 0.000 0.496 107 G N 1.653 110.440 108.800 -0.022 0.000 2.692 107 G HA2 -0.174 3.787 3.960 0.001 0.000 0.686 107 G HA3 -0.174 3.787 3.960 0.001 0.000 0.686 107 G C -0.253 174.640 174.900 -0.011 0.000 1.243 107 G CA -0.095 44.990 45.100 -0.025 0.000 0.782 107 G HN 0.505 nan 8.290 nan 0.000 0.625 108 E N -0.282 119.910 120.200 -0.012 0.000 2.097 108 E HA -0.224 4.127 4.350 0.001 0.000 0.196 108 E C 2.799 179.406 176.600 0.012 0.000 1.000 108 E CA 2.524 58.922 56.400 -0.003 0.000 0.804 108 E CB -0.115 29.579 29.700 -0.009 0.000 0.740 108 E HN 0.784 nan 8.360 nan 0.000 0.454 109 T N -1.181 113.379 114.554 0.010 0.000 2.569 109 T HA -0.176 4.175 4.350 0.001 0.000 0.263 109 T C 2.059 176.785 174.700 0.043 0.000 1.074 109 T CA 1.174 63.286 62.100 0.020 0.000 1.176 109 T CB -1.277 67.597 68.868 0.011 0.000 0.863 109 T HN 0.285 nan 8.240 nan 0.000 0.410 110 G N 1.263 110.093 108.800 0.050 0.000 2.469 110 G HA2 -0.196 3.765 3.960 0.001 0.000 0.219 110 G HA3 -0.196 3.765 3.960 0.001 0.000 0.219 110 G C 1.710 176.709 174.900 0.165 0.000 1.150 110 G CA 1.271 46.427 45.100 0.094 0.000 0.763 110 G HN 0.501 nan 8.290 nan 0.000 0.561 111 V N 1.452 121.419 119.914 0.088 0.000 2.358 111 V HA -0.058 4.063 4.120 0.001 0.000 0.246 111 V C 3.279 179.472 176.094 0.165 0.000 1.047 111 V CA 1.738 64.091 62.300 0.089 0.000 1.035 111 V CB -0.996 30.805 31.823 -0.036 0.000 0.658 111 V HN 0.462 nan 8.190 nan 0.000 0.452 112 A N 0.918 123.797 122.820 0.098 0.000 2.131 112 A HA -0.091 4.230 4.320 0.001 0.000 0.220 112 A C 2.176 179.816 177.584 0.094 0.000 1.158 112 A CA 1.628 53.716 52.037 0.085 0.000 0.665 112 A CB -0.953 18.076 19.000 0.049 0.000 0.795 112 A HN 0.585 nan 8.150 nan 0.000 0.460 113 G N -2.358 106.507 108.800 0.108 0.000 2.956 113 G HA2 0.180 4.140 3.960 0.001 0.000 0.207 113 G HA3 0.180 4.140 3.960 0.001 0.000 0.207 113 G C 0.369 175.232 174.900 -0.062 0.000 1.162 113 G CA 0.028 45.136 45.100 0.014 0.000 0.796 113 G HN 0.398 nan 8.290 nan 0.000 0.527 114 F N 0.865 120.797 119.950 -0.031 0.000 2.819 114 F HA 0.245 4.772 4.527 0.000 0.000 0.294 114 F C 2.080 177.862 175.800 -0.030 0.000 1.166 114 F CA -0.433 57.546 58.000 -0.035 0.000 1.374 114 F CB -0.055 38.905 39.000 -0.067 0.000 0.956 114 F HN -0.058 nan 8.300 nan 0.000 0.509 115 T N 0.322 114.926 114.554 0.082 0.000 2.592 115 T HA -0.282 4.069 4.350 0.001 0.000 0.267 115 T C 2.017 176.737 174.700 0.033 0.000 1.060 115 T CA 2.189 64.317 62.100 0.046 0.000 1.167 115 T CB -0.163 68.710 68.868 0.009 0.000 0.863 115 T HN 0.350 nan 8.240 nan 0.000 0.431 116 N N 1.462 120.169 118.700 0.011 0.000 2.104 116 N HA -0.088 4.653 4.740 0.001 0.000 0.190 116 N C 2.158 177.675 175.510 0.011 0.000 1.024 116 N CA 1.760 54.810 53.050 0.000 0.000 0.853 116 N CB -0.667 37.809 38.487 -0.019 0.000 1.008 116 N HN 0.521 nan 8.380 nan 0.000 0.424 117 S N 1.035 116.764 115.700 0.047 0.000 2.377 117 S HA 0.054 4.525 4.470 0.001 0.000 0.223 117 S C 2.037 176.637 174.600 -0.000 0.000 1.030 117 S CA 0.210 58.426 58.200 0.027 0.000 0.970 117 S CB -0.453 62.784 63.200 0.063 0.000 0.830 117 S HN 0.013 nan 8.310 nan 0.000 0.473 118 L N 2.838 124.086 121.223 0.042 0.000 2.129 118 L HA -0.083 4.258 4.340 0.001 0.000 0.212 118 L C 2.740 179.628 176.870 0.029 0.000 1.087 118 L CA 1.647 56.512 54.840 0.040 0.000 0.757 118 L CB -0.885 41.224 42.059 0.083 0.000 0.896 118 L HN 0.501 nan 8.230 nan 0.000 0.434 119 R N -0.809 119.699 120.500 0.014 0.000 2.119 119 R HA -0.109 4.232 4.340 0.001 0.000 0.222 119 R C 1.968 178.244 176.300 -0.040 0.000 1.088 119 R CA 1.352 57.449 56.100 -0.005 0.000 0.984 119 R CB -0.484 29.811 30.300 -0.008 0.000 0.884 119 R HN 0.276 nan 8.270 nan 0.000 0.447 120 M N 1.298 120.865 119.600 -0.054 0.000 2.254 120 M HA 0.128 4.609 4.480 0.001 0.000 0.265 120 M C 2.574 178.778 176.300 -0.161 0.000 1.066 120 M CA 1.744 56.981 55.300 -0.106 0.000 1.123 120 M CB -0.203 32.336 32.600 -0.101 0.000 1.388 120 M HN 0.265 nan 8.290 nan 0.000 0.425 121 A N 0.206 122.976 122.820 -0.084 0.000 1.940 121 A HA -0.247 4.074 4.320 0.001 0.000 0.219 121 A C 2.173 179.760 177.584 0.004 0.000 1.176 121 A CA 2.007 54.050 52.037 0.008 0.000 0.631 121 A CB -0.814 18.229 19.000 0.072 0.000 0.814 121 A HN 0.602 nan 8.150 nan 0.000 0.446 122 Q N -0.748 119.053 119.800 0.002 0.000 2.050 122 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 122 Q C 1.938 177.898 176.000 -0.065 0.000 0.980 122 Q CA 1.633 57.445 55.803 0.015 0.000 0.840 122 Q CB -0.136 28.611 28.738 0.015 0.000 0.898 122 Q HN 0.753 nan 8.270 nan 0.000 0.424 123 Q N 0.005 119.724 119.800 -0.135 0.000 2.466 123 Q HA -0.058 4.282 4.340 0.001 0.000 0.210 123 Q C -0.496 175.309 176.000 -0.326 0.000 0.961 123 Q CA 0.540 56.236 55.803 -0.179 0.000 0.953 123 Q CB 0.235 28.881 28.738 -0.154 0.000 1.011 123 Q HN 0.301 nan 8.270 nan 0.000 0.516 124 K N -1.319 118.718 120.400 -0.605 0.000 3.281 124 K HA -0.215 4.106 4.320 0.001 0.000 0.295 124 K C -0.512 175.254 176.600 -1.391 0.000 1.233 124 K CA 0.885 56.427 56.287 -1.241 0.000 0.866 124 K CB -1.845 30.262 32.500 -0.654 0.000 1.265 124 K HN 0.215 nan 8.250 nan 0.000 0.482 125 R N 0.791 120.779 120.500 -0.854 0.000 4.680 125 R HA 0.115 4.455 4.340 0.001 0.000 0.222 125 R C 0.814 176.922 176.300 -0.321 0.000 1.803 125 R CA -0.144 55.665 56.100 -0.484 0.000 1.560 125 R CB -0.618 29.530 30.300 -0.254 0.000 1.412 125 R HN 0.295 nan 8.270 nan 0.000 0.815 126 W N 0.660 121.966 121.300 0.009 0.000 2.286 126 W HA -0.345 4.316 4.660 0.002 0.000 0.341 126 W C 1.139 177.660 176.519 0.003 0.000 1.359 126 W CA 1.560 58.915 57.345 0.017 0.000 1.269 126 W CB -0.478 29.002 29.460 0.033 0.000 1.123 126 W HN 0.316 nan 8.180 nan 0.000 0.467 127 D N -0.609 119.905 120.400 0.190 0.000 2.144 127 D HA -0.191 4.450 4.640 0.001 0.000 0.200 127 D C 1.848 178.177 176.300 0.047 0.000 0.978 127 D CA 1.732 55.797 54.000 0.108 0.000 0.833 127 D CB -0.682 40.167 40.800 0.081 0.000 0.961 127 D HN 0.383 nan 8.370 nan 0.000 0.470 128 E N 0.623 120.828 120.200 0.009 0.000 2.077 128 E HA -0.201 4.150 4.350 0.001 0.000 0.193 128 E C 1.911 178.501 176.600 -0.017 0.000 0.989 128 E CA 1.153 57.542 56.400 -0.018 0.000 0.800 128 E CB -0.061 29.615 29.700 -0.039 0.000 0.746 128 E HN 0.250 nan 8.360 nan 0.000 0.452 129 A N 0.757 123.568 122.820 -0.015 0.000 2.014 129 A HA 0.093 4.414 4.320 0.001 0.000 0.218 129 A C 2.271 179.852 177.584 -0.005 0.000 1.163 129 A CA 1.314 53.340 52.037 -0.019 0.000 0.652 129 A CB -0.383 18.596 19.000 -0.034 0.000 0.808 129 A HN 0.403 nan 8.150 nan 0.000 0.449 130 A N -0.887 121.948 122.820 0.024 0.000 2.021 130 A HA 0.196 4.517 4.320 0.001 0.000 0.216 130 A C 2.066 179.646 177.584 -0.006 0.000 1.163 130 A CA 1.314 53.368 52.037 0.028 0.000 0.676 130 A CB -0.428 18.617 19.000 0.076 0.000 0.818 130 A HN 0.286 nan 8.150 nan 0.000 0.453 131 V N 0.974 120.880 119.914 -0.014 0.000 2.488 131 V HA -0.181 3.939 4.120 0.001 0.000 0.246 131 V C 2.433 178.495 176.094 -0.054 0.000 1.046 131 V CA 1.787 64.056 62.300 -0.050 0.000 1.053 131 V CB -0.737 31.065 31.823 -0.035 0.000 0.679 131 V HN 0.767 nan 8.190 nan 0.000 0.458 132 N N 1.005 119.695 118.700 -0.017 0.000 2.120 132 N HA -0.183 4.558 4.740 0.001 0.000 0.188 132 N C 1.883 177.429 175.510 0.060 0.000 1.024 132 N CA 1.677 54.729 53.050 0.004 0.000 0.852 132 N CB 0.008 38.504 38.487 0.014 0.000 1.003 132 N HN 0.426 nan 8.380 nan 0.000 0.424 133 A N 0.883 123.779 122.820 0.126 0.000 1.978 133 A HA -0.004 4.317 4.320 0.001 0.000 0.220 133 A C 2.313 180.071 177.584 0.289 0.000 1.170 133 A CA 1.730 53.977 52.037 0.351 0.000 0.636 133 A CB -0.790 18.427 19.000 0.362 0.000 0.810 133 A HN 0.500 nan 8.150 nan 0.000 0.448 134 A N -0.463 122.301 122.820 -0.094 0.000 2.121 134 A HA -0.018 4.303 4.320 0.001 0.000 0.218 134 A C 1.342 178.722 177.584 -0.340 0.000 1.154 134 A CA 1.041 52.702 52.037 -0.626 0.000 0.679 134 A CB -0.247 18.244 19.000 -0.849 0.000 0.795 134 A HN 0.488 nan 8.150 nan 0.000 0.458 135 K N 1.537 121.886 120.400 -0.085 0.000 2.765 135 K HA 0.255 4.575 4.320 0.001 0.000 0.246 135 K C -0.598 176.036 176.600 0.056 0.000 1.254 135 K CA 0.171 56.449 56.287 -0.015 0.000 1.219 135 K CB 0.081 32.562 32.500 -0.032 0.000 1.747 135 K HN 0.445 nan 8.250 nan 0.000 0.372 136 S N -1.213 114.586 115.700 0.165 0.000 2.541 136 S HA 0.306 4.777 4.470 0.001 0.000 0.271 136 S C 0.601 175.361 174.600 0.266 0.000 1.133 136 S CA -1.157 57.170 58.200 0.212 0.000 0.876 136 S CB 2.178 65.641 63.200 0.437 0.000 1.105 136 S HN 0.447 nan 8.310 nan 0.000 0.470 137 R N 0.220 120.839 120.500 0.200 0.000 2.103 137 R HA -0.164 4.177 4.340 0.001 0.000 0.242 137 R C 1.854 178.330 176.300 0.293 0.000 1.142 137 R CA 2.344 58.560 56.100 0.194 0.000 0.960 137 R CB -0.506 29.890 30.300 0.160 0.000 0.858 137 R HN 0.820 nan 8.270 nan 0.000 0.439 138 W N 0.601 122.030 121.300 0.216 0.000 2.315 138 W HA -0.325 4.336 4.660 0.002 0.000 0.323 138 W C 1.908 178.567 176.519 0.233 0.000 1.233 138 W CA 1.987 59.481 57.345 0.247 0.000 1.267 138 W CB -1.140 28.561 29.460 0.401 0.000 1.160 138 W HN 0.219 nan 8.180 nan 0.000 0.474 139 Y N 1.772 122.051 120.300 -0.034 0.000 2.128 139 Y HA -0.323 4.228 4.550 0.002 0.000 0.284 139 Y C 2.216 177.995 175.900 -0.202 0.000 1.154 139 Y CA 2.845 60.726 58.100 -0.365 0.000 1.149 139 Y CB -1.032 37.321 38.460 -0.178 0.000 0.976 139 Y HN 0.072 nan 8.280 nan 0.000 0.505 140 N N -0.549 118.159 118.700 0.013 0.000 2.223 140 N HA -0.195 4.546 4.740 0.001 0.000 0.185 140 N C 1.709 177.160 175.510 -0.098 0.000 1.016 140 N CA 1.395 54.422 53.050 -0.037 0.000 0.863 140 N CB -0.125 38.405 38.487 0.072 0.000 0.983 140 N HN 0.370 nan 8.380 nan 0.000 0.429 141 Q N -0.405 119.359 119.800 -0.060 0.000 2.096 141 Q HA 0.030 4.370 4.340 0.001 0.000 0.197 141 Q C 0.500 176.439 176.000 -0.103 0.000 0.964 141 Q CA 1.189 56.965 55.803 -0.046 0.000 0.838 141 Q CB -0.123 28.632 28.738 0.029 0.000 0.906 141 Q HN 0.464 nan 8.270 nan 0.000 0.444 142 T N -1.926 112.517 114.554 -0.185 0.000 3.410 142 T HA 0.285 4.635 4.350 0.001 0.000 0.328 142 T C -2.240 172.220 174.700 -0.399 0.000 1.567 142 T CA -1.567 60.409 62.100 -0.207 0.000 1.626 142 T CB 1.546 70.363 68.868 -0.086 0.000 0.939 142 T HN -0.085 nan 8.240 nan 0.000 0.656 143 P HA -0.128 nan 4.420 nan 0.000 0.214 143 P C 1.212 178.226 177.300 -0.477 0.000 1.163 143 P CA 1.223 63.887 63.100 -0.726 0.000 0.883 143 P CB 0.213 31.544 31.700 -0.615 0.000 0.788 144 N N -0.224 118.304 118.700 -0.285 0.000 2.104 144 N HA -0.163 4.578 4.740 0.001 0.000 0.190 144 N C 2.057 177.473 175.510 -0.156 0.000 1.024 144 N CA 1.106 54.046 53.050 -0.184 0.000 0.853 144 N CB -0.851 37.559 38.487 -0.129 0.000 1.008 144 N HN 0.213 nan 8.380 nan 0.000 0.424 145 R N 0.660 121.079 120.500 -0.134 0.000 2.062 145 R HA 0.034 4.375 4.340 0.001 0.000 0.231 145 R C 2.017 178.295 176.300 -0.037 0.000 1.136 145 R CA 1.382 57.461 56.100 -0.036 0.000 0.948 145 R CB -0.342 29.992 30.300 0.056 0.000 0.845 145 R HN 0.152 nan 8.270 nan 0.000 0.430 146 A N 1.124 123.801 122.820 -0.238 0.000 1.986 146 A HA -0.212 4.109 4.320 0.001 0.000 0.220 146 A C 2.004 179.497 177.584 -0.152 0.000 1.171 146 A CA 1.770 53.522 52.037 -0.475 0.000 0.640 146 A CB -0.377 17.972 19.000 -1.084 0.000 0.811 146 A HN 0.391 nan 8.150 nan 0.000 0.451 147 K N -0.793 119.542 120.400 -0.109 0.000 2.031 147 K HA -0.070 4.251 4.320 0.001 0.000 0.205 147 K C 2.298 178.909 176.600 0.017 0.000 1.049 147 K CA 1.223 57.519 56.287 0.014 0.000 0.939 147 K CB -0.187 32.306 32.500 -0.012 0.000 0.717 147 K HN 0.407 nan 8.250 nan 0.000 0.438 148 R N 0.484 120.948 120.500 -0.059 0.000 2.117 148 R HA -0.135 4.205 4.340 0.001 0.000 0.243 148 R C 2.205 178.567 176.300 0.104 0.000 1.143 148 R CA 1.455 57.466 56.100 -0.147 0.000 0.968 148 R CB -0.483 29.500 30.300 -0.529 0.000 0.863 148 R HN 0.069 nan 8.270 nan 0.000 0.444 149 V N 0.830 120.884 119.914 0.233 0.000 2.407 149 V HA -0.143 3.977 4.120 0.001 0.000 0.245 149 V C 2.157 178.499 176.094 0.412 0.000 1.041 149 V CA 1.403 63.929 62.300 0.377 0.000 1.040 149 V CB -0.333 31.795 31.823 0.509 0.000 0.671 149 V HN 0.182 nan 8.190 nan 0.000 0.455 150 I N 0.376 121.163 120.570 0.362 0.000 2.614 150 I HA -0.169 4.001 4.170 0.001 0.000 0.258 150 I C 2.436 178.697 176.117 0.240 0.000 1.189 150 I CA 1.307 62.803 61.300 0.326 0.000 1.462 150 I CB -0.495 37.631 38.000 0.211 0.000 1.092 150 I HN 0.286 nan 8.210 nan 0.000 0.442 151 T N -0.140 114.514 114.554 0.166 0.000 2.701 151 T HA -0.152 4.199 4.350 0.001 0.000 0.263 151 T C 1.967 176.702 174.700 0.060 0.000 1.040 151 T CA 2.066 64.223 62.100 0.094 0.000 1.147 151 T CB -0.348 68.549 68.868 0.048 0.000 0.865 151 T HN 0.332 nan 8.240 nan 0.000 0.426 152 T N 1.745 116.341 114.554 0.071 0.000 2.759 152 T HA -0.066 4.285 4.350 0.001 0.000 0.269 152 T C 1.579 176.179 174.700 -0.167 0.000 1.042 152 T CA 0.976 63.032 62.100 -0.075 0.000 1.140 152 T CB -0.481 68.384 68.868 -0.005 0.000 0.864 152 T HN 0.191 nan 8.240 nan 0.000 0.455 153 F N 1.433 121.316 119.950 -0.111 0.000 2.113 153 F HA 0.072 4.599 4.527 0.000 0.000 0.297 153 F C 2.607 178.268 175.800 -0.232 0.000 1.103 153 F CA 0.985 58.903 58.000 -0.135 0.000 1.248 153 F CB -0.262 38.749 39.000 0.019 0.000 0.999 153 F HN -0.067 nan 8.300 nan 0.000 0.475 154 R N -0.471 120.147 120.500 0.197 0.000 2.062 154 R HA -0.125 4.215 4.340 0.001 0.000 0.229 154 R C 2.256 178.455 176.300 -0.169 0.000 1.128 154 R CA 2.048 58.213 56.100 0.108 0.000 0.960 154 R CB -0.472 29.925 30.300 0.162 0.000 0.855 154 R HN 0.422 nan 8.270 nan 0.000 0.432 155 T N -3.943 110.517 114.554 -0.157 0.000 2.976 155 T HA 0.157 4.508 4.350 0.001 0.000 0.257 155 T C 1.411 175.900 174.700 -0.352 0.000 1.051 155 T CA 0.767 62.738 62.100 -0.214 0.000 1.141 155 T CB 0.215 69.015 68.868 -0.113 0.000 0.881 155 T HN 0.421 nan 8.240 nan 0.000 0.461 156 G N 1.385 109.943 108.800 -0.404 0.000 2.132 156 G HA2 -0.150 3.811 3.960 0.001 0.000 0.234 156 G HA3 -0.150 3.811 3.960 0.001 0.000 0.234 156 G C 0.230 174.877 174.900 -0.421 0.000 0.989 156 G CA 0.692 45.512 45.100 -0.468 0.000 0.676 156 G HN 1.292 nan 8.290 nan 0.000 0.522 157 T N -4.266 110.059 114.554 -0.382 0.000 2.864 157 T HA 0.593 4.944 4.350 0.001 0.000 0.289 157 T C 0.282 174.753 174.700 -0.382 0.000 1.082 157 T CA -0.441 61.454 62.100 -0.342 0.000 1.009 157 T CB 1.375 70.170 68.868 -0.122 0.000 1.234 157 T HN 0.346 nan 8.240 nan 0.000 0.526 158 W N 0.396 121.710 121.300 0.023 0.000 3.330 158 W HA 0.256 4.917 4.660 0.002 0.000 0.348 158 W C 1.094 177.686 176.519 0.122 0.000 1.205 158 W CA -0.561 56.840 57.345 0.093 0.000 1.841 158 W CB 0.118 29.609 29.460 0.051 0.000 1.084 158 W HN 0.736 nan 8.180 nan 0.000 0.665 159 D N 1.020 121.543 120.400 0.206 0.000 2.149 159 D HA -0.249 4.391 4.640 0.001 0.000 0.194 159 D C 2.210 178.589 176.300 0.132 0.000 1.001 159 D CA 1.897 55.986 54.000 0.149 0.000 0.849 159 D CB -0.632 40.211 40.800 0.073 0.000 0.939 159 D HN 0.222 nan 8.370 nan 0.000 0.449 160 A N -0.305 122.577 122.820 0.103 0.000 2.131 160 A HA -0.176 4.145 4.320 0.001 0.000 0.220 160 A C 1.215 178.694 177.584 -0.174 0.000 1.158 160 A CA 0.969 52.966 52.037 -0.065 0.000 0.665 160 A CB -0.625 18.287 19.000 -0.147 0.000 0.795 160 A HN 0.314 nan 8.150 nan 0.000 0.460 161 Y N -0.601 119.782 120.300 0.138 0.000 2.584 161 Y HA 0.278 4.828 4.550 0.001 0.000 0.254 161 Y C 0.757 176.705 175.900 0.080 0.000 1.177 161 Y CA -0.220 57.952 58.100 0.121 0.000 1.216 161 Y CB 0.336 38.905 38.460 0.182 0.000 1.172 161 Y HN 0.145 nan 8.280 nan 0.000 0.529 162 K N 0.000 120.504 120.400 0.174 0.000 2.780 162 K HA 0.000 4.321 4.320 0.001 0.000 0.191 162 K CA 0.000 56.355 56.287 0.112 0.000 0.838 162 K CB 0.000 32.567 32.500 0.112 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543