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 2hve_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANCERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVGLKFM QASEDLLKEH DATA SEQUENCE YVDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGGD SVESAEKEIG LWFHPEELVD YTSCAQNWIY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.110 177.584 -0.790 0.000 1.274 2 A CA 0.000 51.307 52.037 -1.217 0.000 0.836 2 A CB 0.000 18.241 19.000 -1.265 0.000 0.831 3 N N -1.403 116.893 118.700 -0.674 0.000 5.988 3 N HA 0.033 4.773 4.740 -0.000 0.000 0.133 3 N C -0.362 175.041 175.510 -0.178 0.000 0.983 3 N CA 0.261 53.150 53.050 -0.269 0.000 1.191 3 N CB 0.726 39.144 38.487 -0.116 0.000 1.440 3 N HN 1.527 nan 8.380 nan 0.000 1.002 4 C N 1.339 120.574 119.300 -0.107 0.000 2.693 4 C HA 0.341 4.801 4.460 -0.000 0.000 0.286 4 C C 0.977 175.948 174.990 -0.032 0.000 1.277 4 C CA -0.463 58.514 59.018 -0.069 0.000 1.705 4 C CB -1.606 26.092 27.740 -0.070 0.000 1.879 4 C HN 0.626 nan 8.230 nan 0.000 0.607 5 E N 1.989 122.179 120.200 -0.015 0.000 2.481 5 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 5 E C -0.109 176.491 176.600 0.000 0.000 0.992 5 E CA 0.530 56.930 56.400 -0.000 0.000 0.938 5 E CB 0.505 30.214 29.700 0.014 0.000 0.933 5 E HN 0.648 nan 8.360 nan 0.000 0.453 6 R N 1.848 122.344 120.500 -0.006 0.000 2.892 6 R HA 0.500 4.840 4.340 -0.000 0.000 0.265 6 R C -0.762 175.537 176.300 -0.002 0.000 1.025 6 R CA -0.789 55.305 56.100 -0.011 0.000 0.982 6 R CB 2.304 32.594 30.300 -0.016 0.000 1.185 6 R HN 0.477 nan 8.270 nan 0.000 0.484 7 T N 0.482 115.036 114.554 0.001 0.000 2.900 7 T HA 0.440 4.790 4.350 -0.000 0.000 0.303 7 T C -1.803 172.946 174.700 0.082 0.000 1.142 7 T CA -0.556 61.559 62.100 0.026 0.000 1.007 7 T CB 0.947 69.792 68.868 -0.038 0.000 1.156 7 T HN 0.337 nan 8.240 nan 0.000 0.490 8 F N 5.286 125.223 119.950 -0.022 0.000 2.410 8 F HA 0.695 5.222 4.527 -0.000 0.000 0.349 8 F C -0.880 174.870 175.800 -0.084 0.000 1.117 8 F CA -1.128 56.866 58.000 -0.010 0.000 1.104 8 F CB 0.470 39.505 39.000 0.058 0.000 1.122 8 F HN 0.299 nan 8.300 nan 0.000 0.483 9 I N 5.678 125.789 120.570 -0.765 0.000 2.465 9 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 9 I C -0.504 175.046 176.117 -0.946 0.000 1.014 9 I CA -0.889 60.009 61.300 -0.670 0.000 1.093 9 I CB 1.148 38.850 38.000 -0.497 0.000 1.267 9 I HN 0.704 nan 8.210 nan 0.000 0.431 10 A N 7.349 129.784 122.820 -0.642 0.000 2.330 10 A HA 0.762 5.082 4.320 -0.000 0.000 0.313 10 A C -0.495 176.979 177.584 -0.184 0.000 1.124 10 A CA -0.520 51.223 52.037 -0.489 0.000 0.774 10 A CB 0.837 19.583 19.000 -0.424 0.000 1.198 10 A HN 0.618 nan 8.150 nan 0.000 0.465 11 I N 3.380 123.870 120.570 -0.133 0.000 2.294 11 I HA 0.099 4.269 4.170 -0.000 0.000 0.295 11 I C 0.420 176.532 176.117 -0.009 0.000 1.098 11 I CA -0.180 61.101 61.300 -0.030 0.000 1.277 11 I CB 0.452 38.452 38.000 0.000 0.000 1.434 11 I HN 0.636 nan 8.210 nan 0.000 0.498 12 K N 7.948 128.356 120.400 0.014 0.000 2.397 12 K HA 0.032 4.352 4.320 -0.000 0.000 0.265 12 K C -1.310 175.308 176.600 0.029 0.000 0.982 12 K CA -0.917 55.365 56.287 -0.008 0.000 0.931 12 K CB 0.222 32.751 32.500 0.048 0.000 0.943 12 K HN 0.328 nan 8.250 nan 0.000 0.501 13 P HA -0.162 nan 4.420 nan 0.000 0.230 13 P C 0.098 177.470 177.300 0.121 0.000 1.158 13 P CA 1.121 64.249 63.100 0.047 0.000 0.769 13 P CB 0.120 31.814 31.700 -0.010 0.000 0.807 14 D N 0.417 120.939 120.400 0.204 0.000 2.117 14 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 14 D C 2.329 178.687 176.300 0.096 0.000 0.982 14 D CA 1.571 55.669 54.000 0.164 0.000 0.828 14 D CB -1.670 39.238 40.800 0.181 0.000 0.967 14 D HN 0.144 nan 8.370 nan 0.000 0.464 15 G N 0.886 109.739 108.800 0.089 0.000 2.440 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 15 G C 1.866 176.779 174.900 0.021 0.000 1.154 15 G CA 1.428 46.549 45.100 0.036 0.000 0.767 15 G HN 0.321 nan 8.290 nan 0.000 0.552 16 V N 0.149 120.099 119.914 0.060 0.000 2.379 16 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 16 V C 2.932 179.058 176.094 0.054 0.000 1.044 16 V CA 1.701 64.045 62.300 0.073 0.000 1.036 16 V CB -0.379 31.552 31.823 0.181 0.000 0.664 16 V HN 0.283 nan 8.190 nan 0.000 0.453 17 Q N 0.356 120.194 119.800 0.063 0.000 2.084 17 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 17 Q C 2.153 178.170 176.000 0.028 0.000 0.978 17 Q CA 1.366 57.199 55.803 0.050 0.000 0.844 17 Q CB -0.225 28.549 28.738 0.060 0.000 0.898 17 Q HN 0.578 nan 8.270 nan 0.000 0.426 18 R N -0.364 120.148 120.500 0.020 0.000 2.363 18 R HA 0.145 4.485 4.340 -0.000 0.000 0.236 18 R C 0.676 176.957 176.300 -0.031 0.000 0.966 18 R CA 0.437 56.539 56.100 0.003 0.000 1.100 18 R CB 0.105 30.413 30.300 0.013 0.000 1.125 18 R HN 0.313 nan 8.270 nan 0.000 0.514 19 G N 1.300 110.078 108.800 -0.036 0.000 2.246 19 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.273 19 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.273 19 G C 0.328 175.160 174.900 -0.113 0.000 1.055 19 G CA -0.063 45.001 45.100 -0.060 0.000 0.851 19 G HN 0.367 nan 8.290 nan 0.000 0.500 20 L N -0.376 120.761 121.223 -0.142 0.000 2.741 20 L HA 0.190 4.530 4.340 -0.000 0.000 0.237 20 L C 2.251 179.016 176.870 -0.175 0.000 1.178 20 L CA -0.333 54.355 54.840 -0.253 0.000 0.973 20 L CB 0.361 42.216 42.059 -0.339 0.000 1.255 20 L HN 0.213 nan 8.230 nan 0.000 0.498 21 V N 0.177 120.030 119.914 -0.103 0.000 2.273 21 V HA -0.093 4.027 4.120 -0.000 0.000 0.242 21 V C 2.618 178.693 176.094 -0.033 0.000 1.035 21 V CA 2.047 64.313 62.300 -0.057 0.000 1.013 21 V CB -0.942 30.842 31.823 -0.065 0.000 0.652 21 V HN 0.552 nan 8.190 nan 0.000 0.452 22 G N -0.034 108.740 108.800 -0.043 0.000 2.476 22 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 22 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 22 G C 1.513 176.410 174.900 -0.006 0.000 1.164 22 G CA 1.375 46.467 45.100 -0.014 0.000 0.768 22 G HN 0.524 nan 8.290 nan 0.000 0.560 23 E N 0.576 120.739 120.200 -0.062 0.000 2.110 23 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 23 E C 2.443 179.027 176.600 -0.027 0.000 0.988 23 E CA 0.763 57.122 56.400 -0.069 0.000 0.804 23 E CB -0.385 29.185 29.700 -0.216 0.000 0.745 23 E HN 0.535 nan 8.360 nan 0.000 0.458 24 I N -0.025 120.524 120.570 -0.035 0.000 2.252 24 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 24 I C 2.210 178.435 176.117 0.181 0.000 1.102 24 I CA 0.777 62.117 61.300 0.067 0.000 1.385 24 I CB -0.165 37.869 38.000 0.057 0.000 1.064 24 I HN 0.139 nan 8.210 nan 0.000 0.414 25 I N 0.647 121.316 120.570 0.164 0.000 2.226 25 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 25 I C 2.589 178.830 176.117 0.206 0.000 1.100 25 I CA 1.345 62.803 61.300 0.263 0.000 1.374 25 I CB -0.356 37.802 38.000 0.264 0.000 1.057 25 I HN 0.164 nan 8.210 nan 0.000 0.413 26 K N 1.150 121.626 120.400 0.127 0.000 2.074 26 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 26 K C 2.280 178.897 176.600 0.028 0.000 1.048 26 K CA 1.502 57.838 56.287 0.082 0.000 0.926 26 K CB -0.032 32.499 32.500 0.052 0.000 0.713 26 K HN 0.192 nan 8.250 nan 0.000 0.444 27 R N -0.848 119.645 120.500 -0.012 0.000 2.148 27 R HA -0.098 4.242 4.340 -0.000 0.000 0.227 27 R C 2.107 178.222 176.300 -0.307 0.000 1.103 27 R CA 1.274 57.288 56.100 -0.143 0.000 0.983 27 R CB -0.177 30.018 30.300 -0.175 0.000 0.874 27 R HN 0.238 nan 8.270 nan 0.000 0.451 28 F N 0.831 120.598 119.950 -0.306 0.000 2.219 28 F HA -0.017 4.510 4.527 0.000 0.000 0.294 28 F C 2.323 177.935 175.800 -0.314 0.000 1.086 28 F CA 0.883 58.557 58.000 -0.543 0.000 1.330 28 F CB -0.092 37.951 39.000 -1.594 0.000 1.047 28 F HN -0.033 nan 8.300 nan 0.000 0.495 29 E N 0.361 120.595 120.200 0.057 0.000 2.033 29 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 29 E C 2.215 178.861 176.600 0.077 0.000 1.011 29 E CA 1.796 58.328 56.400 0.220 0.000 0.815 29 E CB -0.435 29.411 29.700 0.243 0.000 0.755 29 E HN 0.556 nan 8.360 nan 0.000 0.451 30 Q N 0.969 120.771 119.800 0.004 0.000 2.291 30 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 30 Q C 1.888 177.819 176.000 -0.114 0.000 0.970 30 Q CA 1.383 57.161 55.803 -0.042 0.000 0.876 30 Q CB -0.103 28.608 28.738 -0.044 0.000 0.935 30 Q HN -0.068 nan 8.270 nan 0.000 0.455 31 K N 0.605 120.896 120.400 -0.183 0.000 2.211 31 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 31 K C 1.187 177.541 176.600 -0.411 0.000 1.050 31 K CA 1.752 57.843 56.287 -0.327 0.000 0.945 31 K CB -0.274 31.961 32.500 -0.443 0.000 0.732 31 K HN 0.506 nan 8.250 nan 0.000 0.451 32 G N -1.909 106.726 108.800 -0.275 0.000 2.229 32 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.189 32 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.189 32 G C -0.098 174.764 174.900 -0.064 0.000 1.000 32 G CA -0.142 44.830 45.100 -0.214 0.000 0.663 32 G HN 0.116 nan 8.290 nan 0.000 0.493 33 F N 1.429 121.482 119.950 0.171 0.000 2.496 33 F HA 0.589 5.116 4.527 -0.000 0.000 0.344 33 F C 1.207 177.306 175.800 0.498 0.000 1.155 33 F CA -0.412 57.788 58.000 0.334 0.000 1.302 33 F CB 0.560 39.786 39.000 0.376 0.000 1.159 33 F HN 0.097 nan 8.300 nan 0.000 0.595 34 R N 2.564 123.446 120.500 0.637 0.000 2.346 34 R HA 0.389 4.729 4.340 -0.000 0.000 0.311 34 R C -0.952 175.387 176.300 0.065 0.000 0.983 34 R CA -0.764 55.519 56.100 0.304 0.000 0.880 34 R CB 0.775 31.095 30.300 0.033 0.000 1.100 34 R HN 0.705 nan 8.270 nan 0.000 0.453 35 L N 5.785 126.864 121.223 -0.239 0.000 2.418 35 L HA 0.049 4.389 4.340 -0.000 0.000 0.274 35 L C 0.457 177.115 176.870 -0.353 0.000 1.135 35 L CA -0.013 54.349 54.840 -0.796 0.000 0.870 35 L CB 1.373 43.056 42.059 -0.627 0.000 1.154 35 L HN 0.706 nan 8.230 nan 0.000 0.462 36 V N 4.288 123.925 119.914 -0.462 0.000 2.627 36 V HA 0.272 4.392 4.120 -0.000 0.000 0.239 36 V C 0.877 176.788 176.094 -0.306 0.000 1.077 36 V CA 0.836 62.966 62.300 -0.284 0.000 1.103 36 V CB 0.639 32.292 31.823 -0.284 0.000 0.802 36 V HN 0.843 nan 8.190 nan 0.000 0.482 37 G N -0.144 108.362 108.800 -0.490 0.000 2.620 37 G HA2 0.638 4.598 3.960 -0.000 0.000 0.301 37 G HA3 0.638 4.598 3.960 -0.000 0.000 0.301 37 G C -2.216 172.513 174.900 -0.286 0.000 1.347 37 G CA -0.342 44.450 45.100 -0.513 0.000 0.971 37 G HN 0.076 nan 8.290 nan 0.000 0.488 38 L N 0.981 122.259 121.223 0.093 0.000 2.580 38 L HA 0.788 5.128 4.340 -0.000 0.000 0.266 38 L C -1.089 175.962 176.870 0.303 0.000 0.955 38 L CA -0.699 54.258 54.840 0.195 0.000 0.886 38 L CB 2.145 44.215 42.059 0.017 0.000 1.263 38 L HN 0.502 nan 8.230 nan 0.000 0.406 39 K N 3.906 124.488 120.400 0.303 0.000 2.468 39 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 39 K C -1.882 174.841 176.600 0.204 0.000 0.932 39 K CA -0.365 56.033 56.287 0.185 0.000 0.794 39 K CB 1.467 33.984 32.500 0.029 0.000 1.241 39 K HN 0.352 nan 8.250 nan 0.000 0.428 40 F N 6.302 126.271 119.950 0.032 0.000 2.313 40 F HA 0.473 5.000 4.527 -0.000 0.000 0.369 40 F C -0.889 174.927 175.800 0.027 0.000 1.109 40 F CA -0.719 57.295 58.000 0.023 0.000 1.132 40 F CB 0.324 39.337 39.000 0.020 0.000 1.291 40 F HN 0.510 nan 8.300 nan 0.000 0.496 41 M N 3.792 123.241 119.600 -0.252 0.000 2.386 41 M HA 0.464 4.944 4.480 -0.000 0.000 0.293 41 M C -1.138 175.016 176.300 -0.244 0.000 1.120 41 M CA -1.170 54.003 55.300 -0.213 0.000 0.909 41 M CB 2.058 34.640 32.600 -0.030 0.000 1.661 41 M HN 0.428 nan 8.290 nan 0.000 0.452 42 Q N 2.669 122.326 119.800 -0.239 0.000 2.300 42 Q HA 0.579 4.919 4.340 -0.000 0.000 0.262 42 Q C -0.786 175.182 176.000 -0.052 0.000 1.109 42 Q CA 0.255 55.963 55.803 -0.157 0.000 0.905 42 Q CB 0.735 29.382 28.738 -0.153 0.000 1.280 42 Q HN 0.796 nan 8.270 nan 0.000 0.426 43 A N 3.551 126.380 122.820 0.015 0.000 2.302 43 A HA 0.603 4.923 4.320 -0.000 0.000 0.285 43 A C -0.117 177.514 177.584 0.078 0.000 1.105 43 A CA -0.161 51.892 52.037 0.026 0.000 0.816 43 A CB 0.718 19.800 19.000 0.137 0.000 1.067 43 A HN 0.877 nan 8.150 nan 0.000 0.489 44 S N 0.339 115.996 115.700 -0.072 0.000 2.672 44 S HA 0.299 4.769 4.470 -0.000 0.000 0.276 44 S C 0.473 174.965 174.600 -0.180 0.000 1.207 44 S CA -0.081 58.054 58.200 -0.109 0.000 1.002 44 S CB 0.871 63.981 63.200 -0.150 0.000 0.998 44 S HN 0.686 nan 8.310 nan 0.000 0.542 45 E N 0.960 120.990 120.200 -0.283 0.000 2.106 45 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 45 E C 1.040 177.568 176.600 -0.121 0.000 0.984 45 E CA 1.584 57.849 56.400 -0.225 0.000 0.806 45 E CB -0.297 29.245 29.700 -0.264 0.000 0.750 45 E HN 0.755 nan 8.360 nan 0.000 0.458 46 D N 1.277 121.599 120.400 -0.131 0.000 2.084 46 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 46 D C 1.884 178.107 176.300 -0.128 0.000 0.990 46 D CA 0.552 54.492 54.000 -0.100 0.000 0.826 46 D CB -0.335 40.402 40.800 -0.106 0.000 0.971 46 D HN 0.007 nan 8.370 nan 0.000 0.453 47 L N 0.594 121.686 121.223 -0.217 0.000 1.990 47 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 47 L C 1.932 178.632 176.870 -0.282 0.000 1.072 47 L CA 1.662 56.287 54.840 -0.358 0.000 0.755 47 L CB -0.752 40.970 42.059 -0.560 0.000 0.889 47 L HN 0.104 nan 8.230 nan 0.000 0.432 48 L N -0.868 120.248 121.223 -0.178 0.000 2.093 48 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 48 L C 2.651 179.584 176.870 0.104 0.000 1.085 48 L CA 1.295 56.126 54.840 -0.016 0.000 0.755 48 L CB -0.603 41.468 42.059 0.020 0.000 0.904 48 L HN 0.256 nan 8.230 nan 0.000 0.435 49 K N -0.276 120.179 120.400 0.091 0.000 2.057 49 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 49 K C 2.074 178.809 176.600 0.225 0.000 1.050 49 K CA 1.352 57.794 56.287 0.259 0.000 0.935 49 K CB -0.043 32.607 32.500 0.250 0.000 0.715 49 K HN 0.120 nan 8.250 nan 0.000 0.439 50 E N 0.736 120.986 120.200 0.082 0.000 2.051 50 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 50 E C 1.835 178.458 176.600 0.037 0.000 0.991 50 E CA 1.629 58.048 56.400 0.033 0.000 0.799 50 E CB -0.281 29.390 29.700 -0.048 0.000 0.748 50 E HN 0.371 nan 8.360 nan 0.000 0.449 51 H N -1.721 117.293 119.070 -0.094 0.000 2.319 51 H HA -0.163 4.393 4.556 -0.000 0.000 0.297 51 H C 0.614 175.830 175.328 -0.187 0.000 1.097 51 H CA 2.027 57.973 56.048 -0.170 0.000 1.285 51 H CB -0.101 29.517 29.762 -0.240 0.000 1.368 51 H HN 0.216 nan 8.280 nan 0.000 0.495 52 Y N -0.327 120.131 120.300 0.264 0.000 2.683 52 Y HA 0.128 4.678 4.550 -0.000 0.000 0.297 52 Y C 1.637 177.738 175.900 0.335 0.000 1.147 52 Y CA -0.020 58.224 58.100 0.241 0.000 1.274 52 Y CB 0.205 38.716 38.460 0.085 0.000 1.143 52 Y HN 0.150 nan 8.280 nan 0.000 0.527 53 V N 0.183 120.297 119.914 0.333 0.000 2.407 53 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 53 V C 1.354 177.556 176.094 0.179 0.000 1.055 53 V CA 2.407 64.852 62.300 0.241 0.000 1.049 53 V CB -0.004 31.883 31.823 0.108 0.000 0.662 53 V HN 0.321 nan 8.190 nan 0.000 0.455 54 D N -0.128 120.373 120.400 0.168 0.000 2.384 54 D HA -0.036 4.604 4.640 -0.000 0.000 0.222 54 D C 1.356 177.748 176.300 0.153 0.000 0.976 54 D CA 1.002 55.080 54.000 0.130 0.000 0.915 54 D CB -0.107 40.765 40.800 0.119 0.000 0.896 54 D HN 0.483 nan 8.370 nan 0.000 0.523 55 L N -0.090 121.277 121.223 0.240 0.000 2.857 55 L HA 0.156 4.496 4.340 -0.000 0.000 0.249 55 L C 1.686 178.645 176.870 0.149 0.000 1.172 55 L CA -0.245 54.717 54.840 0.203 0.000 0.980 55 L CB 0.264 42.500 42.059 0.295 0.000 1.299 55 L HN -0.103 nan 8.230 nan 0.000 0.535 56 K N 0.147 120.546 120.400 -0.002 0.000 2.160 56 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 56 K C 1.314 177.705 176.600 -0.348 0.000 1.047 56 K CA 2.010 58.011 56.287 -0.476 0.000 0.930 56 K CB -0.639 31.623 32.500 -0.396 0.000 0.720 56 K HN 0.351 nan 8.250 nan 0.000 0.450 57 D N 0.112 120.407 120.400 -0.175 0.000 2.378 57 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 57 D C -0.115 176.098 176.300 -0.146 0.000 1.012 57 D CA 0.337 54.255 54.000 -0.135 0.000 0.905 57 D CB -0.013 40.744 40.800 -0.071 0.000 0.895 57 D HN 0.033 nan 8.370 nan 0.000 0.532 58 R N 0.745 121.111 120.500 -0.224 0.000 2.407 58 R HA 0.302 4.642 4.340 -0.000 0.000 0.303 58 R C -1.679 174.416 176.300 -0.342 0.000 0.981 58 R CA -2.176 53.706 56.100 -0.363 0.000 0.905 58 R CB 0.799 30.608 30.300 -0.819 0.000 1.099 58 R HN -0.107 nan 8.270 nan 0.000 0.459 59 P HA -0.126 nan 4.420 nan 0.000 0.219 59 P C 0.904 178.212 177.300 0.014 0.000 1.146 59 P CA 1.241 64.313 63.100 -0.046 0.000 0.808 59 P CB -0.042 31.685 31.700 0.046 0.000 0.779 60 F N -3.402 116.599 119.950 0.084 0.000 2.615 60 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 60 F C 1.993 177.840 175.800 0.078 0.000 1.124 60 F CA -0.493 57.543 58.000 0.060 0.000 1.451 60 F CB -1.595 37.419 39.000 0.022 0.000 1.103 60 F HN -0.212 nan 8.300 nan 0.000 0.569 61 F N 2.266 122.014 119.950 -0.336 0.000 2.063 61 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 61 F C 2.474 178.260 175.800 -0.023 0.000 1.105 61 F CA 2.259 60.148 58.000 -0.185 0.000 1.215 61 F CB -0.697 38.170 39.000 -0.222 0.000 0.972 61 F HN 0.092 nan 8.300 nan 0.000 0.483 62 A N 0.242 123.250 122.820 0.314 0.000 1.865 62 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 62 A C 2.479 180.116 177.584 0.089 0.000 1.191 62 A CA 1.952 54.125 52.037 0.225 0.000 0.623 62 A CB -1.868 17.239 19.000 0.178 0.000 0.826 62 A HN 0.566 nan 8.150 nan 0.000 0.444 63 G N -0.131 108.732 108.800 0.104 0.000 2.446 63 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 63 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 63 G C 1.501 176.465 174.900 0.107 0.000 1.168 63 G CA 1.306 46.467 45.100 0.103 0.000 0.771 63 G HN 0.613 nan 8.290 nan 0.000 0.551 64 L N 1.066 122.341 121.223 0.087 0.000 1.978 64 L HA -0.152 4.188 4.340 -0.000 0.000 0.218 64 L C 2.857 179.677 176.870 -0.083 0.000 1.075 64 L CA 2.073 56.931 54.840 0.030 0.000 0.767 64 L CB -0.906 41.095 42.059 -0.098 0.000 0.890 64 L HN 0.092 nan 8.230 nan 0.000 0.434 65 V N -0.118 119.664 119.914 -0.220 0.000 2.392 65 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 65 V C 2.732 178.818 176.094 -0.014 0.000 1.059 65 V CA 2.192 64.390 62.300 -0.170 0.000 1.051 65 V CB -0.871 30.809 31.823 -0.239 0.000 0.658 65 V HN 0.540 nan 8.190 nan 0.000 0.455 66 K N -0.559 119.866 120.400 0.041 0.000 2.025 66 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 66 K C 2.304 178.984 176.600 0.133 0.000 1.049 66 K CA 1.973 58.324 56.287 0.108 0.000 0.933 66 K CB -0.346 32.217 32.500 0.105 0.000 0.714 66 K HN 0.624 nan 8.250 nan 0.000 0.438 67 Y N 0.452 120.764 120.300 0.020 0.000 2.165 67 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 67 Y C 1.976 177.891 175.900 0.026 0.000 1.155 67 Y CA 1.396 59.503 58.100 0.013 0.000 1.164 67 Y CB -0.021 38.436 38.460 -0.005 0.000 0.978 67 Y HN 0.017 nan 8.280 nan 0.000 0.513 68 M N -0.318 119.059 119.600 -0.372 0.000 2.374 68 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 68 M C 1.630 177.870 176.300 -0.100 0.000 1.067 68 M CA 1.595 56.672 55.300 -0.373 0.000 1.103 68 M CB -1.283 31.212 32.600 -0.176 0.000 1.402 68 M HN 0.530 nan 8.290 nan 0.000 0.444 69 H N -0.196 118.809 119.070 -0.109 0.000 2.595 69 H HA 0.108 4.664 4.556 -0.000 0.000 0.265 69 H C 1.712 177.013 175.328 -0.045 0.000 0.953 69 H CA 1.158 57.169 56.048 -0.062 0.000 1.197 69 H CB 0.329 30.066 29.762 -0.042 0.000 1.438 69 H HN 0.280 nan 8.280 nan 0.000 0.531 70 S N -1.274 114.342 115.700 -0.139 0.000 2.607 70 S HA 0.265 4.735 4.470 -0.000 0.000 0.224 70 S C 1.070 175.590 174.600 -0.134 0.000 0.969 70 S CA 0.254 58.373 58.200 -0.135 0.000 0.927 70 S CB 0.109 63.317 63.200 0.012 0.000 0.772 70 S HN 0.559 nan 8.310 nan 0.000 0.533 71 G N 0.551 109.261 108.800 -0.150 0.000 2.559 71 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 71 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 71 G C -3.618 171.206 174.900 -0.126 0.000 1.424 71 G CA -1.294 43.740 45.100 -0.110 0.000 0.786 71 G HN 0.020 nan 8.290 nan 0.000 0.485 72 P HA 0.389 nan 4.420 nan 0.000 0.269 72 P C 0.225 177.461 177.300 -0.107 0.000 1.209 72 P CA -0.242 62.706 63.100 -0.254 0.000 0.776 72 P CB 1.294 32.698 31.700 -0.493 0.000 0.876 73 V N 0.355 120.202 119.914 -0.112 0.000 3.103 73 V HA 0.670 4.790 4.120 -0.000 0.000 0.318 73 V C -0.723 175.429 176.094 0.098 0.000 1.114 73 V CA -0.985 61.321 62.300 0.009 0.000 1.020 73 V CB 2.222 34.042 31.823 -0.005 0.000 1.085 73 V HN 0.166 nan 8.190 nan 0.000 0.446 74 V N 2.149 122.125 119.914 0.103 0.000 2.350 74 V HA 0.777 4.897 4.120 -0.000 0.000 0.285 74 V C 0.536 176.603 176.094 -0.045 0.000 1.014 74 V CA 0.033 62.413 62.300 0.133 0.000 0.831 74 V CB 0.933 32.835 31.823 0.132 0.000 1.000 74 V HN 1.337 nan 8.190 nan 0.000 0.433 75 A N 7.492 130.299 122.820 -0.020 0.000 2.301 75 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 75 A C -0.315 177.358 177.584 0.148 0.000 1.185 75 A CA -0.343 51.642 52.037 -0.087 0.000 0.830 75 A CB 0.528 19.502 19.000 -0.043 0.000 1.112 75 A HN 0.808 nan 8.150 nan 0.000 0.508 76 M N 2.622 122.178 119.600 -0.073 0.000 2.446 76 M HA 0.436 4.916 4.480 -0.000 0.000 0.294 76 M C -1.358 174.844 176.300 -0.162 0.000 1.158 76 M CA -0.654 54.609 55.300 -0.062 0.000 0.899 76 M CB 2.377 34.920 32.600 -0.094 0.000 1.687 76 M HN 0.309 nan 8.290 nan 0.000 0.455 77 V N 1.273 120.975 119.914 -0.354 0.000 2.555 77 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 77 V C -1.550 174.230 176.094 -0.524 0.000 1.038 77 V CA -0.448 61.649 62.300 -0.338 0.000 0.887 77 V CB 1.784 33.338 31.823 -0.447 0.000 0.991 77 V HN 0.853 nan 8.190 nan 0.000 0.434 78 W N 1.765 122.924 121.300 -0.234 0.000 2.883 78 W HA 0.606 5.266 4.660 0.000 0.000 0.335 78 W C -0.136 176.289 176.519 -0.157 0.000 1.083 78 W CA -0.360 56.867 57.345 -0.197 0.000 1.233 78 W CB 1.691 30.965 29.460 -0.310 0.000 1.412 78 W HN 0.537 nan 8.180 nan 0.000 0.490 79 E N 1.778 122.076 120.200 0.163 0.000 2.191 79 E HA 0.746 5.096 4.350 -0.000 0.000 0.274 79 E C 0.053 176.826 176.600 0.288 0.000 0.948 79 E CA -0.499 55.971 56.400 0.116 0.000 0.802 79 E CB 1.580 31.299 29.700 0.032 0.000 1.137 79 E HN 0.680 nan 8.360 nan 0.000 0.397 80 G N 2.105 111.050 108.800 0.241 0.000 2.336 80 G HA2 0.135 4.095 3.960 -0.000 0.000 0.300 80 G HA3 0.135 4.095 3.960 -0.000 0.000 0.300 80 G C -1.780 173.331 174.900 0.353 0.000 1.375 80 G CA -1.031 44.354 45.100 0.475 0.000 0.885 80 G HN 0.531 nan 8.290 nan 0.000 0.599 81 L N 1.179 122.669 121.223 0.444 0.000 2.534 81 L HA 0.400 4.740 4.340 -0.000 0.000 0.271 81 L C 0.939 177.990 176.870 0.302 0.000 1.178 81 L CA 0.402 55.423 54.840 0.303 0.000 0.907 81 L CB -0.422 41.847 42.059 0.351 0.000 1.164 81 L HN 0.675 nan 8.230 nan 0.000 0.482 82 N N 2.381 121.185 118.700 0.173 0.000 2.725 82 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 82 N C 1.023 176.601 175.510 0.114 0.000 1.103 82 N CA 1.051 54.180 53.050 0.132 0.000 0.707 82 N CB -1.438 37.129 38.487 0.133 0.000 1.043 82 N HN 0.514 nan 8.380 nan 0.000 0.553 83 V N -0.755 119.182 119.914 0.037 0.000 2.515 83 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 83 V C 1.984 177.970 176.094 -0.179 0.000 1.058 83 V CA 2.000 64.143 62.300 -0.262 0.000 1.064 83 V CB -0.012 31.542 31.823 -0.448 0.000 0.675 83 V HN 0.304 nan 8.190 nan 0.000 0.461 84 V N 0.308 120.183 119.914 -0.065 0.000 2.233 84 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 84 V C 2.631 178.723 176.094 -0.003 0.000 1.050 84 V CA 2.553 64.837 62.300 -0.027 0.000 1.010 84 V CB -0.749 31.076 31.823 0.004 0.000 0.637 84 V HN 0.519 nan 8.190 nan 0.000 0.444 85 K N 0.311 120.723 120.400 0.019 0.000 2.001 85 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 85 K C 2.314 178.938 176.600 0.042 0.000 1.048 85 K CA 2.385 58.692 56.287 0.034 0.000 0.932 85 K CB -0.696 31.830 32.500 0.044 0.000 0.715 85 K HN 0.698 nan 8.250 nan 0.000 0.437 86 T N -2.169 112.426 114.554 0.068 0.000 2.857 86 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 86 T C 2.120 176.863 174.700 0.072 0.000 1.048 86 T CA 1.215 63.373 62.100 0.097 0.000 1.139 86 T CB -0.786 68.203 68.868 0.202 0.000 0.874 86 T HN 0.269 nan 8.240 nan 0.000 0.455 87 G N 1.358 110.186 108.800 0.047 0.000 2.475 87 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 87 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 87 G C 1.872 176.797 174.900 0.041 0.000 1.125 87 G CA 0.437 45.569 45.100 0.054 0.000 0.755 87 G HN 0.501 nan 8.290 nan 0.000 0.565 88 R N -0.598 119.917 120.500 0.025 0.000 2.119 88 R HA 0.087 4.427 4.340 -0.000 0.000 0.222 88 R C 2.640 178.949 176.300 0.015 0.000 1.088 88 R CA 0.621 56.734 56.100 0.022 0.000 0.984 88 R CB -0.201 30.113 30.300 0.024 0.000 0.884 88 R HN 0.311 nan 8.270 nan 0.000 0.447 89 V N 1.206 121.126 119.914 0.010 0.000 2.307 89 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 89 V C 2.230 178.309 176.094 -0.025 0.000 1.045 89 V CA 1.718 64.017 62.300 -0.002 0.000 1.024 89 V CB -0.299 31.526 31.823 0.003 0.000 0.651 89 V HN 0.320 nan 8.190 nan 0.000 0.449 90 M N -0.980 118.589 119.600 -0.052 0.000 2.202 90 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 90 M C 2.017 178.271 176.300 -0.076 0.000 1.063 90 M CA 1.663 56.894 55.300 -0.114 0.000 1.097 90 M CB -0.390 32.054 32.600 -0.260 0.000 1.382 90 M HN 0.255 nan 8.290 nan 0.000 0.413 91 L N -0.452 120.759 121.223 -0.021 0.000 2.179 91 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 91 L C 1.362 178.245 176.870 0.021 0.000 1.096 91 L CA 1.407 56.262 54.840 0.025 0.000 0.779 91 L CB -0.967 41.121 42.059 0.048 0.000 0.922 91 L HN 0.475 nan 8.230 nan 0.000 0.443 92 G N -0.888 107.916 108.800 0.008 0.000 2.627 92 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 92 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 92 G C -0.505 174.406 174.900 0.020 0.000 1.331 92 G CA -0.701 44.402 45.100 0.006 0.000 0.891 92 G HN 0.048 nan 8.290 nan 0.000 0.539 93 E N -0.193 120.017 120.200 0.017 0.000 2.392 93 E HA 0.327 4.677 4.350 -0.000 0.000 0.259 93 E C 1.841 178.461 176.600 0.032 0.000 1.108 93 E CA 0.347 56.762 56.400 0.024 0.000 0.916 93 E CB 0.352 30.061 29.700 0.015 0.000 0.989 93 E HN 0.543 nan 8.360 nan 0.000 0.432 94 T N 1.204 115.783 114.554 0.041 0.000 2.653 94 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 94 T C 0.940 175.650 174.700 0.016 0.000 1.035 94 T CA 1.519 63.646 62.100 0.045 0.000 1.154 94 T CB -0.205 68.691 68.868 0.046 0.000 0.862 94 T HN 0.306 nan 8.240 nan 0.000 0.441 95 N N 1.718 120.419 118.700 0.000 0.000 2.406 95 N HA 0.152 4.892 4.740 -0.000 0.000 0.251 95 N C -2.131 173.376 175.510 -0.006 0.000 1.069 95 N CA -2.266 50.776 53.050 -0.015 0.000 0.947 95 N CB 1.523 39.998 38.487 -0.021 0.000 1.111 95 N HN -0.065 nan 8.380 nan 0.000 0.497 96 P HA -0.151 nan 4.420 nan 0.000 0.217 96 P C 0.503 177.797 177.300 -0.010 0.000 1.148 96 P CA 1.239 64.338 63.100 -0.001 0.000 0.834 96 P CB 0.155 31.856 31.700 0.001 0.000 0.783 97 A N -0.883 121.929 122.820 -0.014 0.000 2.168 97 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 97 A C 1.671 179.247 177.584 -0.013 0.000 1.152 97 A CA 1.364 53.392 52.037 -0.015 0.000 0.716 97 A CB -0.731 18.259 19.000 -0.016 0.000 0.794 97 A HN 0.138 nan 8.150 nan 0.000 0.465 98 D N -0.628 119.766 120.400 -0.010 0.000 2.417 98 D HA 0.087 4.727 4.640 -0.000 0.000 0.207 98 D C -0.121 176.174 176.300 -0.008 0.000 1.075 98 D CA 0.169 54.165 54.000 -0.008 0.000 0.851 98 D CB 0.358 41.157 40.800 -0.002 0.000 0.976 98 D HN 0.229 nan 8.370 nan 0.000 0.505 99 S N 2.187 117.881 115.700 -0.010 0.000 2.510 99 S HA 0.103 4.573 4.470 -0.000 0.000 0.279 99 S C 0.573 175.158 174.600 -0.026 0.000 1.284 99 S CA -0.369 57.823 58.200 -0.013 0.000 1.059 99 S CB 1.351 64.546 63.200 -0.007 0.000 0.901 99 S HN -0.002 nan 8.310 nan 0.000 0.491 100 K N 2.976 123.358 120.400 -0.030 0.000 2.258 100 K HA 0.235 4.555 4.320 -0.000 0.000 0.264 100 K C -2.647 173.917 176.600 -0.058 0.000 1.007 100 K CA -2.113 54.150 56.287 -0.039 0.000 0.941 100 K CB -0.355 32.123 32.500 -0.036 0.000 0.966 100 K HN 0.275 nan 8.250 nan 0.000 0.480 101 P HA 0.040 nan 4.420 nan 0.000 0.267 101 P C 0.665 177.908 177.300 -0.095 0.000 1.205 101 P CA 0.546 63.590 63.100 -0.093 0.000 0.765 101 P CB 0.548 32.198 31.700 -0.084 0.000 0.828 102 G N 1.576 110.302 108.800 -0.123 0.000 2.391 102 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.204 102 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.204 102 G C 0.382 175.217 174.900 -0.108 0.000 1.012 102 G CA 0.174 45.208 45.100 -0.110 0.000 0.651 102 G HN 0.799 nan 8.290 nan 0.000 0.494 103 T N -0.412 114.086 114.554 -0.094 0.000 2.788 103 T HA 0.672 5.022 4.350 -0.000 0.000 0.287 103 T C 1.717 176.387 174.700 -0.051 0.000 1.007 103 T CA 0.101 62.161 62.100 -0.066 0.000 1.005 103 T CB 1.531 70.374 68.868 -0.042 0.000 1.012 103 T HN 0.251 nan 8.240 nan 0.000 0.530 104 I N 0.546 121.132 120.570 0.027 0.000 2.179 104 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 104 I C 3.138 179.366 176.117 0.185 0.000 1.088 104 I CA 1.347 62.756 61.300 0.182 0.000 1.357 104 I CB -0.229 37.881 38.000 0.184 0.000 1.051 104 I HN 0.677 nan 8.210 nan 0.000 0.409 105 R N 0.195 120.753 120.500 0.097 0.000 2.090 105 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 105 R C 2.371 178.682 176.300 0.018 0.000 1.110 105 R CA 1.217 57.366 56.100 0.081 0.000 0.973 105 R CB -0.638 29.697 30.300 0.058 0.000 0.869 105 R HN 0.433 nan 8.270 nan 0.000 0.440 106 G N 1.051 109.833 108.800 -0.030 0.000 2.432 106 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 106 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 106 G C 0.794 175.610 174.900 -0.140 0.000 1.135 106 G CA 0.948 46.006 45.100 -0.070 0.000 0.767 106 G HN 0.223 nan 8.290 nan 0.000 0.550 107 D N -0.529 119.716 120.400 -0.258 0.000 2.271 107 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 107 D C 1.265 177.241 176.300 -0.540 0.000 0.967 107 D CA 0.436 54.114 54.000 -0.538 0.000 0.867 107 D CB 0.030 40.240 40.800 -0.983 0.000 0.960 107 D HN 0.376 nan 8.370 nan 0.000 0.509 108 F N -0.135 119.812 119.950 -0.005 0.000 2.746 108 F HA 0.206 4.733 4.527 0.000 0.000 0.320 108 F C 0.825 176.627 175.800 0.004 0.000 1.097 108 F CA -0.705 57.295 58.000 0.001 0.000 1.195 108 F CB 0.370 39.374 39.000 0.007 0.000 1.056 108 F HN -0.019 nan 8.300 nan 0.000 0.562 109 C N -1.947 117.433 119.300 0.134 0.000 3.336 109 C HA 0.713 5.173 4.460 -0.000 0.000 0.339 109 C C 0.671 175.681 174.990 0.033 0.000 1.468 109 C CA -0.806 58.262 59.018 0.084 0.000 1.287 109 C CB 1.066 28.860 27.740 0.090 0.000 1.682 109 C HN 0.245 nan 8.230 nan 0.000 0.451 110 I N -0.234 120.344 120.570 0.014 0.000 4.046 110 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 110 I C 0.497 176.603 176.117 -0.019 0.000 1.183 110 I CA 0.265 61.562 61.300 -0.005 0.000 1.337 110 I CB 0.131 38.127 38.000 -0.007 0.000 1.478 110 I HN 0.787 nan 8.210 nan 0.000 0.452 111 Q N 1.452 121.232 119.800 -0.033 0.000 2.333 111 Q HA 0.246 4.586 4.340 -0.000 0.000 0.267 111 Q C 0.657 176.612 176.000 -0.074 0.000 1.012 111 Q CA -0.185 55.586 55.803 -0.054 0.000 0.824 111 Q CB 3.157 31.854 28.738 -0.067 0.000 1.290 111 Q HN 0.091 nan 8.270 nan 0.000 0.449 112 V N 4.079 123.946 119.914 -0.079 0.000 2.363 112 V HA -0.242 3.878 4.120 -0.000 0.000 0.254 112 V C 1.392 177.404 176.094 -0.138 0.000 1.074 112 V CA 2.899 65.139 62.300 -0.099 0.000 1.069 112 V CB -0.351 31.398 31.823 -0.123 0.000 0.659 112 V HN 0.965 nan 8.190 nan 0.000 0.455 113 G N -0.990 107.702 108.800 -0.179 0.000 2.920 113 G HA2 0.004 3.964 3.960 -0.000 0.000 0.208 113 G HA3 0.004 3.964 3.960 -0.000 0.000 0.208 113 G C 0.909 175.521 174.900 -0.480 0.000 1.159 113 G CA -0.168 44.771 45.100 -0.267 0.000 0.784 113 G HN 0.412 nan 8.290 nan 0.000 0.535 114 R N 1.006 121.316 120.500 -0.316 0.000 2.674 114 R HA 0.112 4.452 4.340 -0.000 0.000 0.270 114 R C -0.236 176.029 176.300 -0.059 0.000 1.492 114 R CA -0.369 55.550 56.100 -0.302 0.000 1.624 114 R CB 0.154 30.312 30.300 -0.236 0.000 1.307 114 R HN 0.374 nan 8.270 nan 0.000 0.683 115 N N 1.506 120.223 118.700 0.028 0.000 2.451 115 N HA 0.003 4.743 4.740 -0.000 0.000 0.264 115 N C 1.189 176.782 175.510 0.138 0.000 1.167 115 N CA -0.216 52.881 53.050 0.078 0.000 0.898 115 N CB -0.526 37.999 38.487 0.063 0.000 1.176 115 N HN 0.596 nan 8.380 nan 0.000 0.507 116 I N -4.035 116.634 120.570 0.166 0.000 3.545 116 I HA -0.378 3.792 4.170 -0.000 0.000 0.191 116 I C -0.406 175.789 176.117 0.130 0.000 0.438 116 I CA 1.431 62.821 61.300 0.150 0.000 1.265 116 I CB -1.331 36.734 38.000 0.109 0.000 1.064 116 I HN 0.296 nan 8.210 nan 0.000 0.286 117 I N -0.263 120.393 120.570 0.143 0.000 2.743 117 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 117 I C -0.900 175.314 176.117 0.163 0.000 1.343 117 I CA -0.717 60.651 61.300 0.113 0.000 1.038 117 I CB 1.798 39.851 38.000 0.089 0.000 1.311 117 I HN 0.279 nan 8.210 nan 0.000 0.426 118 H N 5.284 124.377 119.070 0.037 0.000 2.524 118 H HA 0.851 5.407 4.556 -0.000 0.000 0.353 118 H C -0.776 174.572 175.328 0.032 0.000 1.136 118 H CA -0.258 55.840 56.048 0.082 0.000 1.193 118 H CB 2.090 31.925 29.762 0.123 0.000 1.558 118 H HN 0.662 nan 8.280 nan 0.000 0.515 119 G N 1.662 110.012 108.800 -0.750 0.000 2.571 119 G HA2 0.462 4.422 3.960 -0.000 0.000 0.304 119 G HA3 0.462 4.422 3.960 -0.000 0.000 0.304 119 G C -0.365 174.186 174.900 -0.582 0.000 1.314 119 G CA -0.640 44.100 45.100 -0.598 0.000 0.975 119 G HN 0.867 nan 8.290 nan 0.000 0.485 120 G N 0.282 108.932 108.800 -0.249 0.000 2.254 120 G HA2 0.304 4.264 3.960 -0.000 0.000 0.253 120 G HA3 0.304 4.264 3.960 -0.000 0.000 0.253 120 G C 0.723 175.640 174.900 0.029 0.000 1.246 120 G CA 0.513 45.618 45.100 0.008 0.000 0.946 120 G HN 0.756 nan 8.290 nan 0.000 0.474 121 D N 0.467 120.921 120.400 0.091 0.000 2.312 121 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 121 D C 1.252 177.589 176.300 0.061 0.000 0.964 121 D CA 0.893 54.944 54.000 0.085 0.000 0.877 121 D CB 0.193 41.066 40.800 0.120 0.000 0.924 121 D HN 0.502 nan 8.370 nan 0.000 0.515 122 S N -2.084 113.649 115.700 0.055 0.000 2.643 122 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 122 S C 0.571 175.195 174.600 0.039 0.000 1.166 122 S CA -0.545 57.681 58.200 0.043 0.000 0.815 122 S CB 1.282 64.507 63.200 0.041 0.000 1.139 122 S HN -0.164 nan 8.310 nan 0.000 0.472 123 V N 1.452 121.385 119.914 0.032 0.000 2.295 123 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 123 V C 2.764 178.875 176.094 0.029 0.000 1.049 123 V CA 2.390 64.707 62.300 0.029 0.000 1.024 123 V CB -1.160 30.677 31.823 0.022 0.000 0.648 123 V HN 1.021 nan 8.190 nan 0.000 0.447 124 E N 0.563 120.777 120.200 0.025 0.000 2.048 124 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 124 E C 2.294 178.905 176.600 0.019 0.000 1.021 124 E CA 2.187 58.599 56.400 0.020 0.000 0.825 124 E CB -0.157 29.554 29.700 0.018 0.000 0.756 124 E HN 0.636 nan 8.360 nan 0.000 0.454 125 S N 0.616 116.331 115.700 0.024 0.000 2.368 125 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 125 S C 2.099 176.720 174.600 0.035 0.000 1.030 125 S CA 1.068 59.278 58.200 0.017 0.000 0.999 125 S CB -0.341 62.880 63.200 0.034 0.000 0.844 125 S HN 0.503 nan 8.310 nan 0.000 0.459 126 A N 1.848 124.707 122.820 0.065 0.000 1.933 126 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 126 A C 2.153 179.791 177.584 0.090 0.000 1.175 126 A CA 1.252 53.354 52.037 0.109 0.000 0.628 126 A CB -0.406 18.651 19.000 0.094 0.000 0.814 126 A HN 0.319 nan 8.150 nan 0.000 0.444 127 E N -0.088 120.144 120.200 0.053 0.000 2.028 127 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 127 E C 1.980 178.596 176.600 0.028 0.000 0.988 127 E CA 1.366 57.790 56.400 0.041 0.000 0.799 127 E CB -0.406 29.310 29.700 0.026 0.000 0.755 127 E HN 0.694 nan 8.360 nan 0.000 0.447 128 K N 0.965 121.370 120.400 0.010 0.000 2.059 128 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 128 K C 2.042 178.627 176.600 -0.026 0.000 1.050 128 K CA 1.900 58.178 56.287 -0.015 0.000 0.927 128 K CB 0.014 32.495 32.500 -0.032 0.000 0.714 128 K HN 0.075 nan 8.250 nan 0.000 0.447 129 E N 0.197 120.384 120.200 -0.022 0.000 2.047 129 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 129 E C 2.122 178.664 176.600 -0.096 0.000 0.987 129 E CA 1.335 57.709 56.400 -0.042 0.000 0.799 129 E CB -0.085 29.608 29.700 -0.012 0.000 0.752 129 E HN 0.305 nan 8.360 nan 0.000 0.449 130 I N 0.954 121.533 120.570 0.014 0.000 2.118 130 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 130 I C 2.541 178.757 176.117 0.164 0.000 1.070 130 I CA 1.481 62.877 61.300 0.159 0.000 1.327 130 I CB -0.608 37.490 38.000 0.163 0.000 1.034 130 I HN 0.206 nan 8.210 nan 0.000 0.405 131 G N 0.733 109.581 108.800 0.080 0.000 2.446 131 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 131 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 131 G C 1.608 176.503 174.900 -0.009 0.000 1.168 131 G CA 0.733 45.865 45.100 0.053 0.000 0.771 131 G HN 0.261 nan 8.290 nan 0.000 0.551 132 L N -0.688 120.501 121.223 -0.056 0.000 2.043 132 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 132 L C 2.381 179.076 176.870 -0.291 0.000 1.075 132 L CA 1.666 56.399 54.840 -0.179 0.000 0.752 132 L CB -0.638 41.301 42.059 -0.200 0.000 0.891 132 L HN 0.438 nan 8.230 nan 0.000 0.432 133 W N -2.343 118.775 121.300 -0.304 0.000 2.588 133 W HA 0.145 4.805 4.660 -0.000 0.000 0.277 133 W C 0.519 176.776 176.519 -0.437 0.000 1.221 133 W CA -0.144 56.964 57.345 -0.394 0.000 1.355 133 W CB 0.022 29.123 29.460 -0.598 0.000 1.083 133 W HN -0.132 nan 8.180 nan 0.000 0.581 134 F N -0.531 119.444 119.950 0.041 0.000 2.508 134 F HA 0.329 4.856 4.527 -0.000 0.000 0.325 134 F C 0.231 175.983 175.800 -0.079 0.000 1.090 134 F CA -1.253 56.751 58.000 0.006 0.000 0.945 134 F CB 0.850 39.907 39.000 0.095 0.000 1.156 134 F HN -0.327 nan 8.300 nan 0.000 0.463 135 H N 3.377 122.590 119.070 0.238 0.000 2.629 135 H HA 0.144 4.700 4.556 0.000 0.000 0.357 135 H C -1.615 173.807 175.328 0.156 0.000 1.121 135 H CA -1.340 54.796 56.048 0.147 0.000 1.406 135 H CB 0.633 30.452 29.762 0.096 0.000 1.456 135 H HN 0.346 nan 8.280 nan 0.000 0.579 136 P HA -0.170 nan 4.420 nan 0.000 0.219 136 P C 0.682 178.048 177.300 0.110 0.000 1.146 136 P CA 1.291 64.469 63.100 0.129 0.000 0.808 136 P CB 0.279 32.032 31.700 0.089 0.000 0.779 137 E N 0.061 120.338 120.200 0.128 0.000 2.110 137 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 137 E C 1.775 178.443 176.600 0.115 0.000 0.988 137 E CA 1.049 57.506 56.400 0.094 0.000 0.804 137 E CB -0.410 29.333 29.700 0.070 0.000 0.745 137 E HN 0.491 nan 8.360 nan 0.000 0.458 138 E N 0.600 120.913 120.200 0.187 0.000 2.285 138 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 138 E C 0.343 177.009 176.600 0.109 0.000 0.997 138 E CA 0.072 56.601 56.400 0.215 0.000 0.845 138 E CB 0.085 30.030 29.700 0.409 0.000 0.782 138 E HN 0.198 nan 8.360 nan 0.000 0.491 139 L N 2.319 123.564 121.223 0.037 0.000 2.410 139 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 139 L C -0.175 176.678 176.870 -0.028 0.000 1.144 139 L CA -0.371 54.418 54.840 -0.085 0.000 0.863 139 L CB 0.588 42.590 42.059 -0.095 0.000 1.140 139 L HN -0.137 nan 8.230 nan 0.000 0.463 140 V N 2.385 122.279 119.914 -0.032 0.000 2.547 140 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 140 V C -0.137 176.007 176.094 0.084 0.000 1.040 140 V CA -0.668 61.658 62.300 0.044 0.000 0.913 140 V CB 2.031 33.895 31.823 0.069 0.000 0.992 140 V HN 0.723 nan 8.190 nan 0.000 0.449 141 D N 2.958 123.428 120.400 0.116 0.000 2.505 141 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 141 D C -1.531 174.899 176.300 0.216 0.000 1.082 141 D CA -0.117 53.931 54.000 0.080 0.000 0.839 141 D CB 2.454 43.266 40.800 0.021 0.000 1.317 141 D HN 0.607 nan 8.370 nan 0.000 0.497 142 Y N -1.238 119.055 120.300 -0.013 0.000 2.779 142 Y HA 0.414 4.964 4.550 -0.000 0.000 0.340 142 Y C -1.621 174.288 175.900 0.016 0.000 1.252 142 Y CA -1.017 57.084 58.100 0.001 0.000 1.072 142 Y CB 0.771 39.231 38.460 0.000 0.000 1.343 142 Y HN 0.054 nan 8.280 nan 0.000 0.450 143 T N 1.695 116.317 114.554 0.113 0.000 2.779 143 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 143 T C -0.365 174.417 174.700 0.135 0.000 0.987 143 T CA -0.638 61.482 62.100 0.034 0.000 0.966 143 T CB 1.249 70.152 68.868 0.058 0.000 0.933 143 T HN 0.805 nan 8.240 nan 0.000 0.442 144 S N 1.236 116.975 115.700 0.066 0.000 2.533 144 S HA 0.009 4.479 4.470 -0.000 0.000 0.282 144 S C 1.880 176.571 174.600 0.152 0.000 1.304 144 S CA -0.693 57.598 58.200 0.152 0.000 1.063 144 S CB -0.306 62.973 63.200 0.132 0.000 0.881 144 S HN 0.982 nan 8.310 nan 0.000 0.493 145 C N 3.722 123.120 119.300 0.164 0.000 2.449 145 C HA 0.322 4.782 4.460 -0.000 0.000 0.283 145 C C 2.027 177.129 174.990 0.187 0.000 1.453 145 C CA 0.291 59.399 59.018 0.150 0.000 1.779 145 C CB -1.998 25.820 27.740 0.130 0.000 1.779 145 C HN 0.881 nan 8.230 nan 0.000 0.546 146 A N -0.401 122.536 122.820 0.194 0.000 2.348 146 A HA 0.126 4.446 4.320 -0.000 0.000 0.224 146 A C 2.274 179.993 177.584 0.225 0.000 1.227 146 A CA 0.525 52.722 52.037 0.266 0.000 0.885 146 A CB -0.654 18.460 19.000 0.189 0.000 0.933 146 A HN 0.692 nan 8.150 nan 0.000 0.506 147 Q N 0.821 120.717 119.800 0.160 0.000 2.118 147 Q HA -0.277 4.063 4.340 -0.000 0.000 0.211 147 Q C 1.122 177.187 176.000 0.107 0.000 0.998 147 Q CA 2.127 58.027 55.803 0.162 0.000 0.872 147 Q CB -0.189 28.629 28.738 0.132 0.000 0.925 147 Q HN 0.643 nan 8.270 nan 0.000 0.414 148 N N -0.806 117.866 118.700 -0.047 0.000 2.459 148 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 148 N C 0.852 176.100 175.510 -0.437 0.000 1.046 148 N CA 0.947 53.835 53.050 -0.269 0.000 0.904 148 N CB -0.205 38.014 38.487 -0.448 0.000 0.964 148 N HN 0.426 nan 8.380 nan 0.000 0.444 149 W N 0.281 121.587 121.300 0.011 0.000 2.812 149 W HA 0.340 5.000 4.660 -0.000 0.000 0.263 149 W C 1.803 178.274 176.519 -0.081 0.000 1.284 149 W CA -0.447 56.883 57.345 -0.025 0.000 1.430 149 W CB -0.063 29.382 29.460 -0.024 0.000 1.088 149 W HN -0.065 nan 8.180 nan 0.000 0.623 150 I N -1.599 118.989 120.570 0.031 0.000 2.480 150 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 150 I C -0.233 175.624 176.117 -0.434 0.000 1.124 150 I CA 0.871 62.009 61.300 -0.269 0.000 1.444 150 I CB -0.035 37.708 38.000 -0.428 0.000 1.098 150 I HN -0.218 nan 8.210 nan 0.000 0.428 151 Y N 0.976 121.273 120.300 -0.005 0.000 2.406 151 Y HA 0.289 4.839 4.550 -0.000 0.000 0.340 151 Y C 0.301 176.166 175.900 -0.058 0.000 0.975 151 Y CA -1.492 56.595 58.100 -0.022 0.000 1.056 151 Y CB 0.927 39.378 38.460 -0.015 0.000 1.210 151 Y HN 0.021 nan 8.280 nan 0.000 0.448 152 E N 0.000 120.261 120.200 0.102 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.410 56.400 0.017 0.000 0.976 152 E CB 0.000 29.707 29.700 0.012 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440