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 1k0z_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLNKLLELWP HIQEYQDLAL KHGINDIFQD NGGKLLQVLL ITGLTVLPGX DATA SEQUENCE XGNDAVDNAG QEYELKSINI DLTKGFSTHH HMNPVIIAKY RQVPWIFAIY DATA SEQUENCE RGIAIEAIYR LEPKDLEFYY DKWERKWYSD GHKDINNPKI PVKYVMEHGT DATA SEQUENCE KIY 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.309 176.300 0.015 0.000 2.045 5 D CA 0.000 54.008 54.000 0.013 0.000 0.868 5 D CB 0.000 40.804 40.800 0.006 0.000 0.688 6 L N 0.988 122.215 121.223 0.007 0.000 2.353 6 L HA -0.007 4.330 4.340 -0.005 0.000 0.220 6 L C 1.250 178.129 176.870 0.014 0.000 1.133 6 L CA 1.315 56.156 54.840 0.002 0.000 0.798 6 L CB -0.014 42.041 42.059 -0.008 0.000 0.922 6 L HN -0.011 nan 8.230 nan 0.000 0.445 7 N N 0.311 119.022 118.700 0.019 0.000 2.250 7 N HA -0.132 4.605 4.740 -0.005 0.000 0.181 7 N C 1.617 177.153 175.510 0.043 0.000 1.017 7 N CA 1.075 54.141 53.050 0.027 0.000 0.866 7 N CB -0.019 38.482 38.487 0.023 0.000 0.985 7 N HN 0.297 nan 8.380 nan 0.000 0.429 8 K N 0.169 120.596 120.400 0.044 0.000 2.097 8 K HA -0.092 4.225 4.320 -0.005 0.000 0.206 8 K C 1.709 178.363 176.600 0.090 0.000 1.049 8 K CA 0.638 56.962 56.287 0.061 0.000 0.933 8 K CB -0.183 32.347 32.500 0.050 0.000 0.717 8 K HN 0.060 nan 8.250 nan 0.000 0.442 9 L N 1.120 122.393 121.223 0.083 0.000 2.056 9 L HA -0.126 4.211 4.340 -0.005 0.000 0.207 9 L C 2.012 178.976 176.870 0.156 0.000 1.078 9 L CA 1.256 56.170 54.840 0.122 0.000 0.749 9 L CB -0.416 41.678 42.059 0.057 0.000 0.901 9 L HN 0.094 nan 8.230 nan 0.000 0.433 10 L N -0.548 120.734 121.223 0.098 0.000 2.141 10 L HA -0.157 4.180 4.340 -0.005 0.000 0.209 10 L C 2.379 179.315 176.870 0.110 0.000 1.094 10 L CA 1.814 56.712 54.840 0.097 0.000 0.763 10 L CB -0.826 41.265 42.059 0.053 0.000 0.908 10 L HN 0.486 nan 8.230 nan 0.000 0.437 11 E N -0.748 119.516 120.200 0.106 0.000 2.170 11 E HA -0.116 4.231 4.350 -0.005 0.000 0.191 11 E C 2.038 178.733 176.600 0.158 0.000 0.981 11 E CA 0.843 57.309 56.400 0.110 0.000 0.830 11 E CB 0.070 29.831 29.700 0.101 0.000 0.775 11 E HN 0.600 nan 8.360 nan 0.000 0.470 12 L N -0.185 121.150 121.223 0.186 0.000 2.298 12 L HA 0.020 4.357 4.340 -0.005 0.000 0.209 12 L C 2.427 179.415 176.870 0.196 0.000 1.084 12 L CA 0.075 55.054 54.840 0.231 0.000 0.816 12 L CB -0.405 41.766 42.059 0.186 0.000 0.967 12 L HN 0.304 nan 8.230 nan 0.000 0.460 13 W N 2.861 124.191 121.300 0.050 0.000 2.321 13 W HA -0.171 4.486 4.660 -0.005 0.000 0.306 13 W C -0.751 175.770 176.519 0.003 0.000 1.217 13 W CA 1.776 59.148 57.345 0.045 0.000 1.257 13 W CB -1.212 28.267 29.460 0.033 0.000 1.145 13 W HN 0.092 nan 8.180 nan 0.000 0.509 14 P HA -0.193 nan 4.420 nan 0.000 0.216 14 P C 0.782 177.877 177.300 -0.341 0.000 1.150 14 P CA 2.381 65.325 63.100 -0.259 0.000 0.843 14 P CB -0.377 31.145 31.700 -0.296 0.000 0.787 15 H N -1.873 117.130 119.070 -0.111 0.000 2.428 15 H HA -0.016 4.537 4.556 -0.005 0.000 0.296 15 H C 1.808 177.038 175.328 -0.163 0.000 1.062 15 H CA 0.470 56.459 56.048 -0.098 0.000 1.350 15 H CB -0.373 29.355 29.762 -0.056 0.000 1.403 15 H HN 0.036 nan 8.280 nan 0.000 0.533 16 I N 0.781 121.224 120.570 -0.212 0.000 2.252 16 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 16 I C 2.350 178.195 176.117 -0.454 0.000 1.102 16 I CA 1.197 62.285 61.300 -0.353 0.000 1.385 16 I CB -0.877 36.778 38.000 -0.575 0.000 1.064 16 I HN 0.297 nan 8.210 nan 0.000 0.414 17 Q N 1.291 120.691 119.800 -0.666 0.000 2.124 17 Q HA -0.222 4.115 4.340 -0.005 0.000 0.202 17 Q C 2.128 178.015 176.000 -0.188 0.000 0.977 17 Q CA 1.761 57.306 55.803 -0.430 0.000 0.850 17 Q CB -0.283 28.249 28.738 -0.345 0.000 0.901 17 Q HN 0.533 nan 8.270 nan 0.000 0.429 18 E N -1.518 118.604 120.200 -0.129 0.000 2.150 18 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 18 E C 1.519 178.115 176.600 -0.007 0.000 0.985 18 E CA 0.823 57.198 56.400 -0.042 0.000 0.814 18 E CB -0.208 29.495 29.700 0.005 0.000 0.752 18 E HN 0.533 nan 8.360 nan 0.000 0.466 19 Y N 1.088 121.310 120.300 -0.131 0.000 2.242 19 Y HA -0.211 4.336 4.550 -0.005 0.000 0.291 19 Y C 2.325 178.138 175.900 -0.145 0.000 1.137 19 Y CA 1.997 60.024 58.100 -0.121 0.000 1.181 19 Y CB -0.109 38.272 38.460 -0.132 0.000 0.989 19 Y HN 0.094 nan 8.280 nan 0.000 0.527 20 Q N 0.507 120.241 119.800 -0.110 0.000 2.119 20 Q HA -0.156 4.181 4.340 -0.005 0.000 0.201 20 Q C 1.557 177.467 176.000 -0.149 0.000 0.972 20 Q CA 2.162 57.858 55.803 -0.179 0.000 0.847 20 Q CB -0.417 28.211 28.738 -0.183 0.000 0.903 20 Q HN 0.403 nan 8.270 nan 0.000 0.433 21 D N -0.287 120.046 120.400 -0.113 0.000 2.117 21 D HA -0.143 4.494 4.640 -0.005 0.000 0.197 21 D C 1.705 177.952 176.300 -0.089 0.000 0.987 21 D CA 0.952 54.903 54.000 -0.082 0.000 0.829 21 D CB -0.202 40.564 40.800 -0.057 0.000 0.961 21 D HN 0.280 nan 8.370 nan 0.000 0.460 22 L N 0.749 121.902 121.223 -0.117 0.000 2.056 22 L HA -0.029 4.308 4.340 -0.005 0.000 0.207 22 L C 2.111 178.934 176.870 -0.079 0.000 1.078 22 L CA 1.598 56.382 54.840 -0.094 0.000 0.749 22 L CB -0.802 41.159 42.059 -0.163 0.000 0.901 22 L HN -0.027 nan 8.230 nan 0.000 0.433 23 A N -0.555 122.134 122.820 -0.218 0.000 1.883 23 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 23 A C 2.294 179.831 177.584 -0.078 0.000 1.186 23 A CA 2.088 54.015 52.037 -0.183 0.000 0.624 23 A CB -0.962 17.884 19.000 -0.257 0.000 0.822 23 A HN 0.476 nan 8.150 nan 0.000 0.444 24 L N -0.600 120.571 121.223 -0.087 0.000 2.042 24 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 24 L C 2.547 179.369 176.870 -0.079 0.000 1.076 24 L CA 1.864 56.662 54.840 -0.069 0.000 0.749 24 L CB -0.375 41.646 42.059 -0.064 0.000 0.893 24 L HN 0.364 nan 8.230 nan 0.000 0.432 25 K N -1.089 119.251 120.400 -0.101 0.000 2.211 25 K HA -0.149 4.168 4.320 -0.005 0.000 0.204 25 K C 1.219 177.604 176.600 -0.357 0.000 1.047 25 K CA 0.892 57.055 56.287 -0.206 0.000 0.935 25 K CB -0.139 32.225 32.500 -0.226 0.000 0.728 25 K HN 0.476 nan 8.250 nan 0.000 0.452 26 H N -0.897 118.119 119.070 -0.090 0.000 2.487 26 H HA 0.129 4.682 4.556 -0.005 0.000 0.290 26 H C 0.840 176.124 175.328 -0.072 0.000 1.081 26 H CA 0.575 56.573 56.048 -0.082 0.000 1.116 26 H CB 0.932 30.634 29.762 -0.100 0.000 1.560 26 H HN 0.427 nan 8.280 nan 0.000 0.548 27 G N 1.596 110.385 108.800 -0.018 0.000 2.136 27 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.242 27 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.242 27 G C 0.140 175.029 174.900 -0.017 0.000 0.989 27 G CA -0.064 45.025 45.100 -0.019 0.000 0.682 27 G HN 0.364 nan 8.290 nan 0.000 0.522 28 I N 0.796 121.351 120.570 -0.024 0.000 2.330 28 I HA 0.268 4.435 4.170 -0.005 0.000 0.286 28 I C 1.026 177.114 176.117 -0.049 0.000 1.025 28 I CA -0.887 60.390 61.300 -0.039 0.000 1.197 28 I CB 1.278 39.243 38.000 -0.058 0.000 1.358 28 I HN -0.021 nan 8.210 nan 0.000 0.467 29 N N 2.855 121.534 118.700 -0.035 0.000 2.270 29 N HA -0.080 4.657 4.740 -0.005 0.000 0.181 29 N C -0.079 175.411 175.510 -0.034 0.000 1.016 29 N CA 0.997 54.029 53.050 -0.030 0.000 0.870 29 N CB 0.144 38.622 38.487 -0.014 0.000 0.979 29 N HN 0.494 nan 8.380 nan 0.000 0.431 30 D N -0.532 119.846 120.400 -0.036 0.000 2.478 30 D HA 0.104 4.741 4.640 -0.005 0.000 0.240 30 D C 0.853 177.111 176.300 -0.070 0.000 1.364 30 D CA -0.388 53.588 54.000 -0.039 0.000 0.987 30 D CB 0.760 41.574 40.800 0.024 0.000 1.328 30 D HN 0.101 nan 8.370 nan 0.000 0.584 31 I N -0.423 120.031 120.570 -0.194 0.000 2.614 31 I HA -0.024 4.143 4.170 -0.005 0.000 0.258 31 I C 0.657 176.712 176.117 -0.103 0.000 1.189 31 I CA 0.759 61.938 61.300 -0.202 0.000 1.462 31 I CB -0.321 37.496 38.000 -0.305 0.000 1.092 31 I HN 0.058 nan 8.210 nan 0.000 0.442 32 F N 1.898 121.889 119.950 0.069 0.000 2.692 32 F HA 0.378 4.901 4.527 -0.005 0.000 0.303 32 F C 0.669 176.493 175.800 0.040 0.000 1.114 32 F CA -0.328 57.708 58.000 0.060 0.000 1.361 32 F CB -0.614 38.434 39.000 0.080 0.000 1.063 32 F HN 0.225 nan 8.300 nan 0.000 0.550 33 Q N -0.575 119.327 119.800 0.171 0.000 2.389 33 Q HA 0.216 4.553 4.340 -0.005 0.000 0.277 33 Q C -0.734 175.301 176.000 0.059 0.000 1.082 33 Q CA -0.943 54.922 55.803 0.105 0.000 0.810 33 Q CB 2.276 31.065 28.738 0.086 0.000 1.374 33 Q HN 0.044 nan 8.270 nan 0.000 0.422 34 D N 2.446 122.871 120.400 0.041 0.000 2.697 34 D HA -0.207 4.430 4.640 -0.005 0.000 0.235 34 D C -0.398 175.905 176.300 0.006 0.000 1.167 34 D CA 0.815 54.826 54.000 0.019 0.000 0.656 34 D CB -0.890 39.919 40.800 0.014 0.000 1.025 34 D HN 0.766 nan 8.370 nan 0.000 0.419 35 N N -2.162 116.540 118.700 0.003 0.000 2.681 35 N HA -0.244 4.493 4.740 -0.005 0.000 0.250 35 N C 1.477 176.978 175.510 -0.015 0.000 1.133 35 N CA 1.103 54.135 53.050 -0.029 0.000 0.732 35 N CB -1.456 36.982 38.487 -0.082 0.000 1.107 35 N HN 0.625 nan 8.380 nan 0.000 0.559 36 G N 0.508 109.313 108.800 0.009 0.000 2.513 36 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.219 36 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.219 36 G C 1.528 176.434 174.900 0.010 0.000 1.160 36 G CA 1.447 46.545 45.100 -0.003 0.000 0.767 36 G HN 0.516 nan 8.290 nan 0.000 0.571 37 G N 0.027 108.862 108.800 0.059 0.000 2.509 37 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.218 37 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.218 37 G C 1.797 176.798 174.900 0.168 0.000 1.124 37 G CA 1.075 46.284 45.100 0.182 0.000 0.776 37 G HN 0.499 nan 8.290 nan 0.000 0.547 38 K N -0.732 119.701 120.400 0.054 0.000 2.099 38 K HA 0.170 4.487 4.320 -0.005 0.000 0.203 38 K C 2.244 178.923 176.600 0.131 0.000 1.047 38 K CA 0.280 56.583 56.287 0.028 0.000 0.963 38 K CB -0.254 32.029 32.500 -0.361 0.000 0.759 38 K HN 0.207 nan 8.250 nan 0.000 0.451 39 L N 1.882 123.135 121.223 0.051 0.000 2.042 39 L HA -0.162 4.175 4.340 -0.005 0.000 0.210 39 L C 2.075 178.956 176.870 0.018 0.000 1.076 39 L CA 1.330 56.205 54.840 0.058 0.000 0.749 39 L CB -0.537 41.527 42.059 0.010 0.000 0.893 39 L HN 0.101 nan 8.230 nan 0.000 0.432 40 L N -0.479 120.733 121.223 -0.018 0.000 2.043 40 L HA -0.287 4.050 4.340 -0.005 0.000 0.212 40 L C 2.497 179.303 176.870 -0.107 0.000 1.075 40 L CA 1.929 56.703 54.840 -0.110 0.000 0.752 40 L CB -0.656 41.279 42.059 -0.206 0.000 0.891 40 L HN 0.471 nan 8.230 nan 0.000 0.432 41 Q N -1.385 118.418 119.800 0.004 0.000 2.061 41 Q HA -0.202 4.135 4.340 -0.005 0.000 0.204 41 Q C 2.197 178.124 176.000 -0.122 0.000 0.984 41 Q CA 1.976 57.763 55.803 -0.026 0.000 0.846 41 Q CB -0.427 28.353 28.738 0.070 0.000 0.902 41 Q HN 0.470 nan 8.270 nan 0.000 0.421 42 V N 1.317 121.192 119.914 -0.065 0.000 2.295 42 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 42 V C 2.230 178.232 176.094 -0.154 0.000 1.049 42 V CA 1.614 63.842 62.300 -0.119 0.000 1.024 42 V CB -0.575 31.231 31.823 -0.029 0.000 0.648 42 V HN 0.345 nan 8.190 nan 0.000 0.447 43 L N -0.823 120.316 121.223 -0.140 0.000 2.012 43 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 43 L C 2.438 179.176 176.870 -0.220 0.000 1.073 43 L CA 1.590 56.330 54.840 -0.168 0.000 0.748 43 L CB -0.597 41.363 42.059 -0.164 0.000 0.891 43 L HN 0.302 nan 8.230 nan 0.000 0.431 44 L N -0.518 120.539 121.223 -0.276 0.000 2.056 44 L HA -0.210 4.127 4.340 -0.005 0.000 0.207 44 L C 2.523 179.274 176.870 -0.198 0.000 1.078 44 L CA 1.354 56.029 54.840 -0.276 0.000 0.749 44 L CB -0.404 41.489 42.059 -0.277 0.000 0.901 44 L HN 0.252 nan 8.230 nan 0.000 0.433 45 I N -0.629 119.805 120.570 -0.226 0.000 2.202 45 I HA -0.275 3.892 4.170 -0.005 0.000 0.242 45 I C 2.553 178.564 176.117 -0.176 0.000 1.091 45 I CA 1.676 62.827 61.300 -0.248 0.000 1.368 45 I CB -0.319 37.405 38.000 -0.461 0.000 1.058 45 I HN 0.175 nan 8.210 nan 0.000 0.410 46 T N -0.522 113.924 114.554 -0.181 0.000 3.067 46 T HA 0.095 4.442 4.350 -0.005 0.000 0.261 46 T C 1.288 175.911 174.700 -0.130 0.000 1.110 46 T CA 0.915 62.923 62.100 -0.154 0.000 1.113 46 T CB -0.259 68.497 68.868 -0.187 0.000 0.917 46 T HN 0.672 nan 8.240 nan 0.000 0.499 47 G N 1.189 109.919 108.800 -0.117 0.000 2.160 47 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.251 47 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.251 47 G C 0.016 174.877 174.900 -0.065 0.000 1.008 47 G CA 0.434 45.489 45.100 -0.075 0.000 0.724 47 G HN 0.557 nan 8.290 nan 0.000 0.514 48 L N -0.430 120.735 121.223 -0.098 0.000 2.431 48 L HA 0.711 5.048 4.340 -0.005 0.000 0.260 48 L C 0.669 177.525 176.870 -0.023 0.000 1.098 48 L CA -0.705 54.086 54.840 -0.082 0.000 0.800 48 L CB 1.503 43.465 42.059 -0.161 0.000 1.210 48 L HN 0.104 nan 8.230 nan 0.000 0.465 49 T N 0.814 115.369 114.554 0.002 0.000 2.807 49 T HA 0.395 4.742 4.350 -0.005 0.000 0.279 49 T C -0.354 174.353 174.700 0.013 0.000 0.993 49 T CA -0.524 61.591 62.100 0.025 0.000 0.970 49 T CB 1.748 70.632 68.868 0.026 0.000 0.950 49 T HN 0.395 nan 8.240 nan 0.000 0.441 50 V N 2.840 122.760 119.914 0.011 0.000 2.811 50 V HA 0.572 4.689 4.120 -0.005 0.000 0.302 50 V C -0.172 175.923 176.094 0.002 0.000 1.063 50 V CA -0.546 61.754 62.300 -0.000 0.000 1.088 50 V CB 0.127 31.948 31.823 -0.003 0.000 0.982 50 V HN 0.728 nan 8.190 nan 0.000 0.485 51 L N 3.551 124.773 121.223 -0.002 0.000 2.330 51 L HA 0.593 4.930 4.340 -0.005 0.000 0.271 51 L C -2.065 174.800 176.870 -0.008 0.000 1.013 51 L CA -1.921 52.917 54.840 -0.002 0.000 0.816 51 L CB 1.919 43.979 42.059 0.001 0.000 1.287 51 L HN 0.534 nan 8.230 nan 0.000 0.435 52 P HA 0.080 nan 4.420 nan 0.000 0.267 52 P C -0.017 177.277 177.300 -0.010 0.000 1.200 52 P CA -0.145 62.950 63.100 -0.009 0.000 0.772 52 P CB 0.504 32.199 31.700 -0.008 0.000 0.855 57 N N 1.209 119.893 118.700 -0.026 0.000 2.395 57 N HA 0.153 4.890 4.740 -0.005 0.000 0.246 57 N C 0.037 175.522 175.510 -0.042 0.000 1.246 57 N CA 0.289 53.310 53.050 -0.048 0.000 0.879 57 N CB 1.142 39.613 38.487 -0.026 0.000 1.098 57 N HN 0.519 nan 8.380 nan 0.000 0.444 58 D N -0.582 119.785 120.400 -0.055 0.000 2.423 58 D HA 0.203 4.840 4.640 -0.005 0.000 0.212 58 D C 0.175 176.466 176.300 -0.016 0.000 1.060 58 D CA 0.360 54.333 54.000 -0.045 0.000 0.872 58 D CB 0.682 41.434 40.800 -0.079 0.000 1.012 58 D HN 0.534 nan 8.370 nan 0.000 0.503 59 A N 0.614 123.447 122.820 0.020 0.000 2.602 59 A HA 0.646 4.963 4.320 -0.005 0.000 0.290 59 A C -1.264 176.403 177.584 0.139 0.000 1.114 59 A CA -0.632 51.431 52.037 0.043 0.000 0.683 59 A CB 1.759 20.751 19.000 -0.012 0.000 1.281 59 A HN 0.018 nan 8.150 nan 0.000 0.416 60 V N -1.158 118.833 119.914 0.128 0.000 3.087 60 V HA 0.799 4.916 4.120 -0.005 0.000 0.306 60 V C -1.140 175.047 176.094 0.156 0.000 1.187 60 V CA -0.609 61.806 62.300 0.192 0.000 0.999 60 V CB 1.749 33.631 31.823 0.098 0.000 1.049 60 V HN 1.177 nan 8.190 nan 0.000 0.431 61 D N 1.134 121.672 120.400 0.230 0.000 2.478 61 D HA 0.357 4.994 4.640 -0.005 0.000 0.263 61 D C 0.655 177.010 176.300 0.092 0.000 1.153 61 D CA -0.764 53.322 54.000 0.144 0.000 1.038 61 D CB 0.417 41.346 40.800 0.215 0.000 1.120 61 D HN 0.365 nan 8.370 nan 0.000 0.564 62 N N -0.463 118.274 118.700 0.062 0.000 2.443 62 N HA -0.094 4.643 4.740 -0.005 0.000 0.184 62 N C 1.102 176.638 175.510 0.043 0.000 1.037 62 N CA 1.113 54.189 53.050 0.043 0.000 0.896 62 N CB -0.254 38.252 38.487 0.031 0.000 0.959 62 N HN 0.611 nan 8.380 nan 0.000 0.442 63 A N -0.251 122.603 122.820 0.057 0.000 2.307 63 A HA 0.460 4.777 4.320 -0.005 0.000 0.218 63 A C 1.499 179.106 177.584 0.037 0.000 1.228 63 A CA 0.555 52.619 52.037 0.044 0.000 0.857 63 A CB -0.175 18.854 19.000 0.048 0.000 0.897 63 A HN 0.269 nan 8.150 nan 0.000 0.495 64 G N -0.937 107.890 108.800 0.045 0.000 2.159 64 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.256 64 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.256 64 G C 0.211 175.122 174.900 0.018 0.000 0.977 64 G CA 0.429 45.548 45.100 0.031 0.000 0.652 64 G HN 0.818 nan 8.290 nan 0.000 0.531 65 Q N 1.471 121.287 119.800 0.026 0.000 2.295 65 Q HA 0.520 4.857 4.340 -0.005 0.000 0.259 65 Q C 0.420 176.361 176.000 -0.099 0.000 0.976 65 Q CA 0.028 55.785 55.803 -0.077 0.000 0.923 65 Q CB 0.309 28.966 28.738 -0.134 0.000 1.185 65 Q HN 0.565 nan 8.270 nan 0.000 0.410 66 E N 3.152 123.263 120.200 -0.147 0.000 2.319 66 E HA 0.259 4.606 4.350 -0.005 0.000 0.268 66 E C -0.913 175.540 176.600 -0.245 0.000 1.050 66 E CA -0.334 56.025 56.400 -0.069 0.000 0.878 66 E CB 0.801 30.478 29.700 -0.038 0.000 1.066 66 E HN 0.544 nan 8.360 nan 0.000 0.406 67 Y N 0.094 120.365 120.300 -0.047 0.000 2.576 67 Y HA 0.267 4.814 4.550 -0.005 0.000 0.346 67 Y C -0.144 175.640 175.900 -0.193 0.000 1.018 67 Y CA -1.123 56.927 58.100 -0.083 0.000 1.050 67 Y CB 1.714 40.132 38.460 -0.070 0.000 1.280 67 Y HN 0.424 nan 8.280 nan 0.000 0.474 68 E N 1.635 121.717 120.200 -0.196 0.000 2.175 68 E HA 0.541 4.888 4.350 -0.005 0.000 0.278 68 E C -2.102 174.183 176.600 -0.526 0.000 0.969 68 E CA -0.644 55.415 56.400 -0.567 0.000 0.796 68 E CB 1.341 30.223 29.700 -1.363 0.000 1.104 68 E HN 0.498 nan 8.360 nan 0.000 0.395 69 L N 4.110 125.083 121.223 -0.416 0.000 2.333 69 L HA 0.644 4.981 4.340 -0.005 0.000 0.280 69 L C -1.486 175.205 176.870 -0.298 0.000 1.004 69 L CA -0.581 54.072 54.840 -0.312 0.000 0.820 69 L CB 1.414 43.379 42.059 -0.157 0.000 1.247 69 L HN 0.393 nan 8.230 nan 0.000 0.416 70 K N 2.209 122.433 120.400 -0.294 0.000 2.378 70 K HA 0.789 5.106 4.320 -0.005 0.000 0.252 70 K C -1.008 175.720 176.600 0.214 0.000 0.931 70 K CA -0.401 55.844 56.287 -0.070 0.000 0.794 70 K CB 2.037 34.452 32.500 -0.142 0.000 1.181 70 K HN 0.735 nan 8.250 nan 0.000 0.425 71 S N 1.809 117.742 115.700 0.389 0.000 2.634 71 S HA 0.853 5.320 4.470 -0.005 0.000 0.296 71 S C -0.922 173.982 174.600 0.506 0.000 1.104 71 S CA -0.760 57.759 58.200 0.531 0.000 0.920 71 S CB 1.482 64.936 63.200 0.424 0.000 1.111 71 S HN 0.365 nan 8.310 nan 0.000 0.493 72 I N 1.477 122.314 120.570 0.446 0.000 2.775 72 I HA 0.445 4.612 4.170 -0.005 0.000 0.295 72 I C -1.590 174.639 176.117 0.186 0.000 1.287 72 I CA -0.414 60.966 61.300 0.133 0.000 1.029 72 I CB 2.431 40.207 38.000 -0.375 0.000 1.282 72 I HN 0.865 nan 8.210 nan 0.000 0.426 73 N N 6.023 124.778 118.700 0.092 0.000 2.500 73 N HA 0.147 4.884 4.740 -0.005 0.000 0.236 73 N C 0.869 176.408 175.510 0.049 0.000 1.022 73 N CA -0.126 52.986 53.050 0.103 0.000 0.935 73 N CB 0.727 39.246 38.487 0.054 0.000 1.147 73 N HN 0.690 nan 8.380 nan 0.000 0.512 74 I N 2.758 123.367 120.570 0.065 0.000 2.399 74 I HA -0.214 3.953 4.170 -0.005 0.000 0.254 74 I C 1.154 177.282 176.117 0.020 0.000 1.146 74 I CA 1.439 62.754 61.300 0.025 0.000 1.412 74 I CB 0.095 38.125 38.000 0.050 0.000 1.076 74 I HN 0.498 nan 8.210 nan 0.000 0.432 75 D N -0.625 119.795 120.400 0.033 0.000 2.347 75 D HA 0.020 4.657 4.640 -0.005 0.000 0.213 75 D C 2.057 178.366 176.300 0.015 0.000 0.985 75 D CA 0.859 54.874 54.000 0.025 0.000 0.879 75 D CB 0.303 41.122 40.800 0.032 0.000 0.919 75 D HN 0.385 nan 8.370 nan 0.000 0.526 76 L N -1.024 120.206 121.223 0.012 0.000 2.500 76 L HA 0.145 4.482 4.340 -0.005 0.000 0.219 76 L C 1.189 178.057 176.870 -0.003 0.000 1.057 76 L CA 0.338 55.182 54.840 0.007 0.000 0.854 76 L CB 0.608 42.673 42.059 0.010 0.000 1.078 76 L HN -0.144 nan 8.230 nan 0.000 0.480 77 T N -1.084 113.458 114.554 -0.020 0.000 2.841 77 T HA 0.282 4.629 4.350 -0.005 0.000 0.296 77 T C -0.549 174.108 174.700 -0.072 0.000 1.166 77 T CA -0.553 61.525 62.100 -0.037 0.000 1.007 77 T CB 2.365 71.209 68.868 -0.039 0.000 1.253 77 T HN 0.022 nan 8.240 nan 0.000 0.511 78 K N 0.256 120.612 120.400 -0.073 0.000 2.536 78 K HA 0.448 4.765 4.320 -0.005 0.000 0.203 78 K C 0.058 176.589 176.600 -0.115 0.000 1.063 78 K CA -0.379 55.853 56.287 -0.091 0.000 1.063 78 K CB 0.268 32.747 32.500 -0.035 0.000 0.843 78 K HN 0.672 nan 8.250 nan 0.000 0.521 79 G N 0.689 109.407 108.800 -0.137 0.000 2.719 79 G HA2 0.435 4.392 3.960 -0.005 0.000 0.298 79 G HA3 0.435 4.392 3.960 -0.005 0.000 0.298 79 G C -1.285 173.567 174.900 -0.081 0.000 1.433 79 G CA -0.627 44.426 45.100 -0.078 0.000 1.034 79 G HN 0.035 nan 8.290 nan 0.000 0.517 80 F N 1.469 121.488 119.950 0.116 0.000 2.443 80 F HA 0.411 4.934 4.527 -0.006 0.000 0.353 80 F C 1.285 177.180 175.800 0.159 0.000 1.101 80 F CA 0.205 58.326 58.000 0.200 0.000 1.226 80 F CB 1.480 40.718 39.000 0.396 0.000 1.140 80 F HN 0.259 nan 8.300 nan 0.000 0.557 81 S N 0.645 116.527 115.700 0.303 0.000 2.652 81 S HA 0.410 4.877 4.470 -0.005 0.000 0.270 81 S C 0.801 175.518 174.600 0.196 0.000 1.243 81 S CA -0.193 58.102 58.200 0.158 0.000 0.999 81 S CB 1.528 64.755 63.200 0.045 0.000 0.973 81 S HN 0.812 nan 8.310 nan 0.000 0.544 82 T N -1.297 113.322 114.554 0.110 0.000 3.409 82 T HA 0.287 4.634 4.350 -0.005 0.000 0.188 82 T C -0.284 174.530 174.700 0.190 0.000 0.929 82 T CA -0.070 62.167 62.100 0.228 0.000 1.184 82 T CB -0.176 68.828 68.868 0.226 0.000 1.570 82 T HN 0.607 nan 8.240 nan 0.000 0.367 83 H N 0.374 119.451 119.070 0.011 0.000 2.966 83 H HA 0.348 4.901 4.556 -0.005 0.000 0.347 83 H C 0.312 175.592 175.328 -0.080 0.000 1.048 83 H CA -0.466 55.565 56.048 -0.029 0.000 1.295 83 H CB 1.494 31.278 29.762 0.037 0.000 1.744 83 H HN 0.376 nan 8.280 nan 0.000 0.513 84 H N 3.265 122.394 119.070 0.098 0.000 2.387 84 H HA -0.100 4.453 4.556 -0.005 0.000 0.299 84 H C 0.169 175.524 175.328 0.046 0.000 1.099 84 H CA 1.237 57.333 56.048 0.080 0.000 1.315 84 H CB 0.281 30.091 29.762 0.081 0.000 1.380 84 H HN 0.535 nan 8.280 nan 0.000 0.513 85 H N -0.376 118.952 119.070 0.430 0.000 2.375 85 H HA 0.178 4.731 4.556 -0.005 0.000 0.230 85 H C -0.093 175.250 175.328 0.024 0.000 1.511 85 H CA -0.504 55.670 56.048 0.209 0.000 1.215 85 H CB -0.228 29.641 29.762 0.178 0.000 1.580 85 H HN 0.052 nan 8.280 nan 0.000 0.537 86 M N 2.937 122.568 119.600 0.052 0.000 2.284 86 M HA 0.037 4.514 4.480 -0.005 0.000 0.351 86 M C -0.203 176.031 176.300 -0.109 0.000 1.443 86 M CA 0.409 55.646 55.300 -0.105 0.000 1.031 86 M CB -0.278 32.218 32.600 -0.172 0.000 1.893 86 M HN 0.719 nan 8.290 nan 0.000 0.456 87 N N 4.903 123.421 118.700 -0.304 0.000 2.825 87 N HA 0.591 5.328 4.740 -0.005 0.000 0.253 87 N C -2.852 172.277 175.510 -0.634 0.000 1.426 87 N CA -1.342 51.334 53.050 -0.623 0.000 0.851 87 N CB 0.786 38.917 38.487 -0.592 0.000 1.470 87 N HN 0.254 nan 8.380 nan 0.000 0.517 88 P HA -0.146 nan 4.420 nan 0.000 0.219 88 P C 1.076 178.142 177.300 -0.391 0.000 1.146 88 P CA 0.869 63.656 63.100 -0.523 0.000 0.808 88 P CB 0.223 31.578 31.700 -0.574 0.000 0.779 89 V N 0.753 120.406 119.914 -0.434 0.000 2.270 89 V HA -0.211 3.906 4.120 -0.005 0.000 0.245 89 V C 2.737 178.633 176.094 -0.329 0.000 1.043 89 V CA 1.549 63.658 62.300 -0.319 0.000 1.014 89 V CB -1.010 30.640 31.823 -0.289 0.000 0.645 89 V HN -0.017 nan 8.190 nan 0.000 0.447 90 I N -0.163 120.150 120.570 -0.429 0.000 2.179 90 I HA -0.220 3.947 4.170 -0.005 0.000 0.242 90 I C 2.407 178.160 176.117 -0.608 0.000 1.088 90 I CA 1.839 62.797 61.300 -0.571 0.000 1.357 90 I CB -1.000 36.541 38.000 -0.765 0.000 1.051 90 I HN 0.261 nan 8.210 nan 0.000 0.409 91 I N 1.117 121.427 120.570 -0.433 0.000 2.208 91 I HA -0.311 3.856 4.170 -0.005 0.000 0.245 91 I C 2.762 178.728 176.117 -0.251 0.000 1.097 91 I CA 1.473 62.611 61.300 -0.271 0.000 1.363 91 I CB -0.500 37.444 38.000 -0.094 0.000 1.051 91 I HN 0.147 nan 8.210 nan 0.000 0.413 92 A N 0.500 123.195 122.820 -0.208 0.000 1.940 92 A HA -0.280 4.037 4.320 -0.005 0.000 0.219 92 A C 2.389 179.911 177.584 -0.104 0.000 1.176 92 A CA 1.993 53.946 52.037 -0.139 0.000 0.631 92 A CB -0.521 18.404 19.000 -0.124 0.000 0.814 92 A HN 0.356 nan 8.150 nan 0.000 0.446 93 K N -1.435 118.888 120.400 -0.128 0.000 2.025 93 K HA -0.105 4.212 4.320 -0.005 0.000 0.207 93 K C 1.850 178.513 176.600 0.105 0.000 1.049 93 K CA 1.426 57.685 56.287 -0.047 0.000 0.933 93 K CB -0.342 32.099 32.500 -0.099 0.000 0.714 93 K HN 0.695 nan 8.250 nan 0.000 0.438 94 Y N 0.399 120.683 120.300 -0.027 0.000 2.207 94 Y HA -0.247 4.300 4.550 -0.005 0.000 0.287 94 Y C 2.401 178.346 175.900 0.074 0.000 1.156 94 Y CA 0.620 58.797 58.100 0.129 0.000 1.182 94 Y CB 0.027 38.551 38.460 0.105 0.000 0.979 94 Y HN 0.100 nan 8.280 nan 0.000 0.521 95 R N 0.303 120.783 120.500 -0.034 0.000 2.152 95 R HA -0.192 4.145 4.340 -0.005 0.000 0.232 95 R C 1.946 178.334 176.300 0.148 0.000 1.117 95 R CA 1.248 57.370 56.100 0.036 0.000 0.981 95 R CB -0.264 30.018 30.300 -0.030 0.000 0.870 95 R HN 0.555 nan 8.270 nan 0.000 0.451 96 Q N 0.120 119.988 119.800 0.114 0.000 2.378 96 Q HA -0.010 4.327 4.340 -0.005 0.000 0.205 96 Q C 0.510 176.563 176.000 0.087 0.000 0.954 96 Q CA 0.632 56.485 55.803 0.083 0.000 0.901 96 Q CB 0.544 29.306 28.738 0.041 0.000 0.981 96 Q HN 0.149 nan 8.270 nan 0.000 0.483 97 V N -2.749 117.261 119.914 0.159 0.000 2.914 97 V HA 0.604 4.721 4.120 -0.005 0.000 0.314 97 V C -2.813 173.432 176.094 0.253 0.000 1.084 97 V CA -2.939 59.423 62.300 0.103 0.000 0.963 97 V CB 1.955 33.785 31.823 0.012 0.000 1.025 97 V HN -0.156 nan 8.190 nan 0.000 0.432 98 P HA 0.317 nan 4.420 nan 0.000 0.276 98 P C -1.627 175.950 177.300 0.462 0.000 1.244 98 P CA 0.002 63.270 63.100 0.282 0.000 0.801 98 P CB 0.734 32.525 31.700 0.153 0.000 1.006 99 W N 1.224 122.581 121.300 0.094 0.000 2.606 99 W HA 0.408 5.066 4.660 -0.004 0.000 0.332 99 W C -0.185 176.270 176.519 -0.107 0.000 1.052 99 W CA -0.456 56.834 57.345 -0.092 0.000 1.223 99 W CB 0.880 30.160 29.460 -0.301 0.000 1.383 99 W HN 0.099 nan 8.180 nan 0.000 0.524 100 I N 3.678 124.207 120.570 -0.068 0.000 2.354 100 I HA 0.314 4.481 4.170 -0.005 0.000 0.292 100 I C -0.973 174.969 176.117 -0.290 0.000 0.989 100 I CA -1.179 60.079 61.300 -0.069 0.000 1.188 100 I CB 0.559 38.493 38.000 -0.110 0.000 1.342 100 I HN 0.160 nan 8.210 nan 0.000 0.457 101 F N 4.535 124.496 119.950 0.018 0.000 2.427 101 F HA 0.591 5.115 4.527 -0.004 0.000 0.348 101 F C 0.512 176.371 175.800 0.099 0.000 1.125 101 F CA -0.600 57.325 58.000 -0.126 0.000 0.989 101 F CB 1.770 40.526 39.000 -0.406 0.000 1.165 101 F HN 0.482 nan 8.300 nan 0.000 0.442 102 A N 5.341 128.355 122.820 0.323 0.000 2.292 102 A HA 0.804 5.121 4.320 -0.005 0.000 0.319 102 A C -0.607 177.182 177.584 0.342 0.000 1.206 102 A CA -0.539 51.630 52.037 0.219 0.000 0.835 102 A CB 0.412 19.473 19.000 0.102 0.000 1.164 102 A HN 0.748 nan 8.150 nan 0.000 0.505 103 I N 2.976 123.639 120.570 0.155 0.000 2.354 103 I HA 0.327 4.494 4.170 -0.005 0.000 0.286 103 I C -1.128 174.978 176.117 -0.018 0.000 1.007 103 I CA -0.281 61.136 61.300 0.195 0.000 1.167 103 I CB 0.899 39.063 38.000 0.274 0.000 1.320 103 I HN 0.646 nan 8.210 nan 0.000 0.458 104 Y N 4.568 124.955 120.300 0.145 0.000 2.496 104 Y HA 0.638 5.185 4.550 -0.005 0.000 0.331 104 Y C 0.204 176.151 175.900 0.077 0.000 1.140 104 Y CA -0.933 57.229 58.100 0.105 0.000 1.166 104 Y CB 1.450 39.963 38.460 0.088 0.000 1.249 104 Y HN 0.424 nan 8.280 nan 0.000 0.479 105 R N 0.915 121.560 120.500 0.242 0.000 2.467 105 R HA 0.541 4.878 4.340 -0.005 0.000 0.299 105 R C 0.228 176.610 176.300 0.137 0.000 1.120 105 R CA 0.458 56.645 56.100 0.145 0.000 0.940 105 R CB 0.472 30.834 30.300 0.103 0.000 1.161 105 R HN 0.927 nan 8.270 nan 0.000 0.506 106 G N 3.884 112.749 108.800 0.108 0.000 2.536 106 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.280 106 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.280 106 G C 0.643 175.593 174.900 0.084 0.000 1.152 106 G CA 0.360 45.505 45.100 0.076 0.000 0.970 106 G HN 0.851 nan 8.290 nan 0.000 0.549 107 I N -0.228 120.391 120.570 0.082 0.000 3.956 107 I HA 0.714 4.881 4.170 -0.005 0.000 0.333 107 I C 1.112 177.340 176.117 0.185 0.000 1.302 107 I CA 0.725 62.071 61.300 0.076 0.000 1.122 107 I CB 0.147 38.174 38.000 0.045 0.000 1.013 107 I HN 0.931 nan 8.210 nan 0.000 0.405 108 A N 1.784 124.734 122.820 0.217 0.000 2.301 108 A HA 0.594 4.911 4.320 -0.005 0.000 0.312 108 A C -0.472 177.275 177.584 0.272 0.000 1.182 108 A CA -0.551 51.621 52.037 0.224 0.000 0.826 108 A CB 0.700 19.776 19.000 0.127 0.000 1.134 108 A HN 0.323 nan 8.150 nan 0.000 0.501 109 I N 1.654 122.314 120.570 0.150 0.000 2.533 109 I HA 0.137 4.304 4.170 -0.005 0.000 0.284 109 I C 0.893 177.030 176.117 0.032 0.000 1.109 109 I CA 0.572 61.778 61.300 -0.157 0.000 1.412 109 I CB 0.413 38.265 38.000 -0.246 0.000 1.396 109 I HN 0.786 nan 8.210 nan 0.000 0.543 110 E N 6.210 126.414 120.200 0.007 0.000 2.244 110 E HA 0.376 4.723 4.350 -0.005 0.000 0.196 110 E C -0.057 176.603 176.600 0.101 0.000 0.939 110 E CA 0.440 56.888 56.400 0.081 0.000 0.884 110 E CB 0.475 30.219 29.700 0.073 0.000 0.850 110 E HN 0.674 nan 8.360 nan 0.000 0.481 111 A N 0.658 123.541 122.820 0.104 0.000 2.608 111 A HA 0.677 4.994 4.320 -0.005 0.000 0.292 111 A C -1.479 176.144 177.584 0.066 0.000 1.066 111 A CA -0.620 51.466 52.037 0.082 0.000 0.676 111 A CB 1.102 20.138 19.000 0.060 0.000 1.277 111 A HN 0.051 nan 8.150 nan 0.000 0.413 112 I N 0.793 121.332 120.570 -0.052 0.000 2.569 112 I HA 0.503 4.670 4.170 -0.005 0.000 0.290 112 I C -1.570 174.458 176.117 -0.149 0.000 1.088 112 I CA -0.382 60.915 61.300 -0.005 0.000 1.047 112 I CB 2.075 40.064 38.000 -0.018 0.000 1.237 112 I HN 0.688 nan 8.210 nan 0.000 0.421 113 Y N 3.993 124.387 120.300 0.157 0.000 2.536 113 Y HA 0.632 5.180 4.550 -0.005 0.000 0.347 113 Y C -0.166 175.862 175.900 0.213 0.000 1.000 113 Y CA -0.834 57.364 58.100 0.163 0.000 1.051 113 Y CB 2.107 40.657 38.460 0.151 0.000 1.259 113 Y HN 0.422 nan 8.280 nan 0.000 0.468 114 R N 2.919 123.630 120.500 0.351 0.000 2.480 114 R HA 0.699 5.036 4.340 -0.005 0.000 0.306 114 R C -2.187 174.304 176.300 0.319 0.000 0.958 114 R CA -0.462 55.825 56.100 0.312 0.000 0.861 114 R CB 0.917 31.349 30.300 0.220 0.000 1.171 114 R HN 0.808 nan 8.270 nan 0.000 0.445 115 L N 3.829 125.270 121.223 0.363 0.000 2.341 115 L HA 0.428 4.765 4.340 -0.005 0.000 0.278 115 L C -0.124 176.887 176.870 0.234 0.000 1.005 115 L CA -1.061 53.946 54.840 0.277 0.000 0.818 115 L CB 2.049 44.287 42.059 0.298 0.000 1.259 115 L HN 0.631 nan 8.230 nan 0.000 0.418 116 E N 2.995 123.293 120.200 0.162 0.000 2.345 116 E HA 0.197 4.544 4.350 -0.005 0.000 0.259 116 E C -1.824 174.844 176.600 0.114 0.000 1.117 116 E CA -1.966 54.519 56.400 0.141 0.000 0.913 116 E CB 0.563 30.325 29.700 0.105 0.000 1.057 116 E HN 0.299 nan 8.360 nan 0.000 0.432 117 P HA -0.235 nan 4.420 nan 0.000 0.216 117 P C 1.216 178.566 177.300 0.084 0.000 1.153 117 P CA 2.170 65.371 63.100 0.169 0.000 0.858 117 P CB 0.110 31.930 31.700 0.200 0.000 0.789 118 K N -0.794 119.645 120.400 0.065 0.000 2.280 118 K HA -0.142 4.175 4.320 -0.005 0.000 0.202 118 K C 1.031 177.625 176.600 -0.010 0.000 1.047 118 K CA 1.624 57.930 56.287 0.032 0.000 0.942 118 K CB -0.658 31.864 32.500 0.038 0.000 0.739 118 K HN 0.092 nan 8.250 nan 0.000 0.457 119 D N 0.800 121.194 120.400 -0.010 0.000 2.347 119 D HA 0.018 4.655 4.640 -0.005 0.000 0.213 119 D C 1.534 177.790 176.300 -0.073 0.000 0.985 119 D CA 0.694 54.681 54.000 -0.020 0.000 0.879 119 D CB 0.289 41.114 40.800 0.042 0.000 0.919 119 D HN 0.300 nan 8.370 nan 0.000 0.526 120 L N 0.166 121.240 121.223 -0.249 0.000 2.731 120 L HA 0.101 4.438 4.340 -0.005 0.000 0.240 120 L C 1.980 178.322 176.870 -0.881 0.000 1.120 120 L CA -0.010 54.454 54.840 -0.628 0.000 0.913 120 L CB 0.464 41.889 42.059 -1.058 0.000 1.213 120 L HN -0.204 nan 8.230 nan 0.000 0.515 121 E N 1.401 121.357 120.200 -0.407 0.000 2.097 121 E HA -0.304 4.043 4.350 -0.005 0.000 0.196 121 E C 1.909 178.364 176.600 -0.241 0.000 1.000 121 E CA 1.777 58.068 56.400 -0.181 0.000 0.804 121 E CB -0.309 29.381 29.700 -0.016 0.000 0.740 121 E HN 0.370 nan 8.360 nan 0.000 0.454 122 F N -0.169 119.542 119.950 -0.399 0.000 2.087 122 F HA -0.300 4.224 4.527 -0.004 0.000 0.299 122 F C 1.720 177.110 175.800 -0.682 0.000 1.100 122 F CA 2.007 59.713 58.000 -0.491 0.000 1.226 122 F CB -0.609 38.052 39.000 -0.566 0.000 0.983 122 F HN 0.119 nan 8.300 nan 0.000 0.479 123 Y N -1.254 118.553 120.300 -0.821 0.000 2.286 123 Y HA -0.134 4.413 4.550 -0.004 0.000 0.293 123 Y C 2.420 177.521 175.900 -1.332 0.000 1.124 123 Y CA 1.589 58.861 58.100 -1.380 0.000 1.178 123 Y CB -1.195 36.319 38.460 -1.578 0.000 1.010 123 Y HN 0.152 nan 8.280 nan 0.000 0.536 124 Y N -0.307 119.638 120.300 -0.591 0.000 2.097 124 Y HA -0.325 4.223 4.550 -0.004 0.000 0.282 124 Y C 2.443 178.260 175.900 -0.139 0.000 1.152 124 Y CA 0.771 58.755 58.100 -0.194 0.000 1.136 124 Y CB -0.247 38.194 38.460 -0.033 0.000 0.975 124 Y HN 0.106 nan 8.280 nan 0.000 0.498 125 D N 0.650 121.021 120.400 -0.049 0.000 2.097 125 D HA -0.189 4.448 4.640 -0.005 0.000 0.195 125 D C 1.994 178.227 176.300 -0.112 0.000 0.989 125 D CA 1.440 55.401 54.000 -0.065 0.000 0.827 125 D CB -0.180 40.548 40.800 -0.120 0.000 0.966 125 D HN 0.154 nan 8.370 nan 0.000 0.456 126 K N -0.615 119.581 120.400 -0.340 0.000 2.009 126 K HA -0.156 4.161 4.320 -0.005 0.000 0.210 126 K C 2.304 178.905 176.600 0.001 0.000 1.049 126 K CA 1.486 57.586 56.287 -0.312 0.000 0.929 126 K CB -0.246 31.864 32.500 -0.650 0.000 0.714 126 K HN 0.212 nan 8.250 nan 0.000 0.440 127 W N 1.277 122.614 121.300 0.061 0.000 2.381 127 W HA -0.090 4.568 4.660 -0.004 0.000 0.301 127 W C 2.012 178.633 176.519 0.170 0.000 1.205 127 W CA 0.759 58.181 57.345 0.129 0.000 1.285 127 W CB -0.966 28.592 29.460 0.164 0.000 1.133 127 W HN 0.374 nan 8.180 nan 0.000 0.521 128 E N 0.513 120.940 120.200 0.378 0.000 2.085 128 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 128 E C 2.267 179.133 176.600 0.444 0.000 0.994 128 E CA 1.494 58.105 56.400 0.351 0.000 0.801 128 E CB -0.048 29.802 29.700 0.251 0.000 0.743 128 E HN 0.157 nan 8.360 nan 0.000 0.453 129 R N 0.166 120.841 120.500 0.293 0.000 2.092 129 R HA -0.069 4.268 4.340 -0.005 0.000 0.231 129 R C 2.389 178.863 176.300 0.291 0.000 1.119 129 R CA 0.772 57.029 56.100 0.262 0.000 0.970 129 R CB -0.081 30.289 30.300 0.116 0.000 0.864 129 R HN 0.029 nan 8.270 nan 0.000 0.440 130 K N 0.109 120.672 120.400 0.272 0.000 2.032 130 K HA -0.204 4.113 4.320 -0.005 0.000 0.209 130 K C 1.724 178.467 176.600 0.238 0.000 1.048 130 K CA 1.197 57.625 56.287 0.235 0.000 0.927 130 K CB -0.424 32.236 32.500 0.266 0.000 0.712 130 K HN 0.261 nan 8.250 nan 0.000 0.441 131 W N 0.924 122.288 121.300 0.107 0.000 2.318 131 W HA -0.263 4.393 4.660 -0.006 0.000 0.313 131 W C 1.930 178.419 176.519 -0.050 0.000 1.221 131 W CA 1.777 59.105 57.345 -0.028 0.000 1.266 131 W CB -0.542 28.820 29.460 -0.164 0.000 1.150 131 W HN 0.120 nan 8.180 nan 0.000 0.496 132 Y N -0.703 119.746 120.300 0.249 0.000 2.286 132 Y HA -0.141 4.405 4.550 -0.005 0.000 0.293 132 Y C 2.765 178.705 175.900 0.068 0.000 1.124 132 Y CA 1.740 59.940 58.100 0.166 0.000 1.178 132 Y CB -0.983 37.615 38.460 0.231 0.000 1.010 132 Y HN -0.228 nan 8.280 nan 0.000 0.536 133 S N -0.321 115.504 115.700 0.208 0.000 2.383 133 S HA -0.148 4.319 4.470 -0.005 0.000 0.227 133 S C 0.928 175.544 174.600 0.027 0.000 1.026 133 S CA 1.430 59.693 58.200 0.106 0.000 0.981 133 S CB -0.287 62.972 63.200 0.100 0.000 0.818 133 S HN 0.403 nan 8.310 nan 0.000 0.472 134 D N 0.819 121.212 120.400 -0.011 0.000 2.323 134 D HA 0.279 4.916 4.640 -0.005 0.000 0.239 134 D C 1.010 177.226 176.300 -0.140 0.000 1.129 134 D CA 0.342 54.305 54.000 -0.062 0.000 0.865 134 D CB -0.414 40.354 40.800 -0.054 0.000 0.913 134 D HN 0.409 nan 8.370 nan 0.000 0.517 135 G N 1.610 110.314 108.800 -0.160 0.000 2.326 135 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.286 135 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.286 135 G C 0.012 174.674 174.900 -0.396 0.000 1.096 135 G CA -0.013 44.929 45.100 -0.264 0.000 1.003 135 G HN 0.681 nan 8.290 nan 0.000 0.503 136 H N -1.702 116.858 119.070 -0.850 0.000 2.750 136 H HA -0.167 4.386 4.556 -0.005 0.000 0.327 136 H C 0.695 175.355 175.328 -1.112 0.000 1.199 136 H CA 1.236 56.293 56.048 -1.652 0.000 1.149 136 H CB -0.427 28.664 29.762 -1.117 0.000 1.543 136 H HN 0.734 nan 8.280 nan 0.000 0.427 137 K N 1.956 121.890 120.400 -0.777 0.000 2.307 137 K HA 0.194 4.511 4.320 -0.005 0.000 0.263 137 K C -0.807 175.748 176.600 -0.075 0.000 0.973 137 K CA -0.866 55.245 56.287 -0.293 0.000 0.846 137 K CB 1.019 33.421 32.500 -0.163 0.000 1.100 137 K HN 0.084 nan 8.250 nan 0.000 0.438 138 D N 3.640 124.128 120.400 0.147 0.000 2.417 138 D HA 0.074 4.711 4.640 -0.005 0.000 0.250 138 D C -0.191 176.173 176.300 0.107 0.000 1.166 138 D CA 0.133 54.288 54.000 0.257 0.000 0.881 138 D CB 0.385 41.319 40.800 0.223 0.000 1.164 138 D HN 0.315 nan 8.370 nan 0.000 0.467 139 I N 2.380 123.012 120.570 0.103 0.000 2.529 139 I HA 0.065 4.232 4.170 -0.005 0.000 0.284 139 I C 0.866 176.960 176.117 -0.038 0.000 1.082 139 I CA -0.429 60.879 61.300 0.014 0.000 1.406 139 I CB 0.242 38.225 38.000 -0.027 0.000 1.405 139 I HN 0.302 nan 8.210 nan 0.000 0.548 140 N N 4.423 123.101 118.700 -0.037 0.000 2.411 140 N HA 0.070 4.807 4.740 -0.005 0.000 0.259 140 N C 0.035 175.542 175.510 -0.005 0.000 1.103 140 N CA -0.618 52.416 53.050 -0.027 0.000 0.954 140 N CB 0.169 38.643 38.487 -0.021 0.000 1.085 140 N HN 0.618 nan 8.380 nan 0.000 0.485 141 N N 1.754 120.461 118.700 0.012 0.000 2.777 141 N HA -0.139 4.598 4.740 -0.005 0.000 0.290 141 N C -2.405 173.061 175.510 -0.075 0.000 1.040 141 N CA -0.065 52.954 53.050 -0.052 0.000 0.819 141 N CB -0.311 38.153 38.487 -0.038 0.000 0.952 141 N HN 0.559 nan 8.380 nan 0.000 0.584 142 P HA 0.118 nan 4.420 nan 0.000 0.271 142 P C -0.294 176.977 177.300 -0.048 0.000 1.216 142 P CA 0.092 63.090 63.100 -0.169 0.000 0.771 142 P CB 0.608 31.969 31.700 -0.565 0.000 0.864 143 K N 2.764 123.203 120.400 0.065 0.000 2.095 143 K HA 0.504 4.821 4.320 -0.005 0.000 0.252 143 K C 0.075 176.719 176.600 0.074 0.000 0.977 143 K CA -0.574 55.769 56.287 0.094 0.000 0.900 143 K CB 1.086 33.635 32.500 0.083 0.000 1.060 143 K HN 0.434 nan 8.250 nan 0.000 0.449 144 I N 3.549 124.158 120.570 0.065 0.000 2.382 144 I HA 0.194 4.361 4.170 -0.005 0.000 0.285 144 I C -2.244 173.897 176.117 0.039 0.000 1.007 144 I CA -2.393 58.818 61.300 -0.148 0.000 1.142 144 I CB 1.832 39.730 38.000 -0.172 0.000 1.289 144 I HN 0.135 nan 8.210 nan 0.000 0.453 145 P HA -0.031 nan 4.420 nan 0.000 0.262 145 P C 1.053 178.431 177.300 0.130 0.000 1.182 145 P CA 0.021 63.183 63.100 0.103 0.000 0.761 145 P CB 0.737 32.531 31.700 0.157 0.000 0.795 146 V N 4.213 124.175 119.914 0.080 0.000 2.490 146 V HA -0.249 3.868 4.120 -0.005 0.000 0.250 146 V C 2.266 178.375 176.094 0.025 0.000 1.061 146 V CA 1.803 64.156 62.300 0.089 0.000 1.064 146 V CB -0.982 30.829 31.823 -0.019 0.000 0.670 146 V HN 0.670 nan 8.190 nan 0.000 0.461 147 K N -0.629 119.794 120.400 0.038 0.000 2.147 147 K HA -0.236 4.081 4.320 -0.005 0.000 0.205 147 K C 2.211 178.820 176.600 0.017 0.000 1.049 147 K CA 1.707 58.000 56.287 0.009 0.000 0.936 147 K CB -0.257 32.263 32.500 0.032 0.000 0.722 147 K HN 0.528 nan 8.250 nan 0.000 0.446 148 Y N 1.238 121.529 120.300 -0.014 0.000 2.163 148 Y HA -0.216 4.332 4.550 -0.005 0.000 0.288 148 Y C 1.989 177.877 175.900 -0.021 0.000 1.136 148 Y CA 1.679 59.812 58.100 0.055 0.000 1.147 148 Y CB -0.245 38.276 38.460 0.103 0.000 0.987 148 Y HN -0.002 nan 8.280 nan 0.000 0.509 149 V N -1.474 118.437 119.914 -0.005 0.000 2.343 149 V HA -0.309 3.808 4.120 -0.005 0.000 0.247 149 V C 2.173 177.975 176.094 -0.487 0.000 1.051 149 V CA 2.235 64.349 62.300 -0.309 0.000 1.036 149 V CB -0.920 30.508 31.823 -0.659 0.000 0.654 149 V HN 0.481 nan 8.190 nan 0.000 0.451 150 M N -0.082 119.186 119.600 -0.553 0.000 2.279 150 M HA -0.141 4.336 4.480 -0.005 0.000 0.264 150 M C 2.301 178.391 176.300 -0.351 0.000 1.062 150 M CA 2.228 57.122 55.300 -0.677 0.000 1.099 150 M CB -0.260 32.117 32.600 -0.371 0.000 1.394 150 M HN 0.578 nan 8.290 nan 0.000 0.426 151 E N -1.197 118.807 120.200 -0.327 0.000 2.250 151 E HA -0.113 4.233 4.350 -0.005 0.000 0.192 151 E C 0.906 177.138 176.600 -0.614 0.000 0.986 151 E CA 0.745 56.886 56.400 -0.431 0.000 0.849 151 E CB 0.325 29.725 29.700 -0.499 0.000 0.797 151 E HN 0.595 nan 8.360 nan 0.000 0.482 152 H N -1.672 117.178 119.070 -0.366 0.000 3.046 152 H HA 0.302 4.855 4.556 -0.005 0.000 0.262 152 H C 0.472 175.725 175.328 -0.124 0.000 1.044 152 H CA 0.271 56.140 56.048 -0.297 0.000 1.209 152 H CB 1.260 30.737 29.762 -0.476 0.000 1.507 152 H HN 0.043 nan 8.280 nan 0.000 0.507 153 G N -0.196 108.617 108.800 0.021 0.000 2.511 153 G HA2 0.374 4.331 3.960 -0.005 0.000 0.316 153 G HA3 0.374 4.331 3.960 -0.005 0.000 0.316 153 G C -0.384 174.646 174.900 0.217 0.000 1.210 153 G CA -0.502 44.687 45.100 0.147 0.000 0.969 153 G HN 0.099 nan 8.290 nan 0.000 0.492 154 T N 0.469 115.159 114.554 0.227 0.000 2.806 154 T HA 0.289 4.636 4.350 -0.005 0.000 0.290 154 T C 0.249 175.051 174.700 0.169 0.000 0.966 154 T CA -0.192 62.009 62.100 0.168 0.000 1.060 154 T CB 1.154 70.092 68.868 0.116 0.000 0.927 154 T HN 0.395 nan 8.240 nan 0.000 0.485 155 K N 3.759 124.192 120.400 0.055 0.000 2.273 155 K HA 0.307 4.624 4.320 -0.005 0.000 0.287 155 K C 0.741 177.256 176.600 -0.142 0.000 1.089 155 K CA -0.284 55.866 56.287 -0.227 0.000 0.909 155 K CB 0.124 32.465 32.500 -0.265 0.000 1.123 155 K HN 0.573 nan 8.250 nan 0.000 0.473 156 I N 3.907 124.402 120.570 -0.124 0.000 2.716 156 I HA -0.022 4.145 4.170 -0.005 0.000 0.259 156 I C 0.332 176.470 176.117 0.034 0.000 1.172 156 I CA 0.271 61.553 61.300 -0.029 0.000 1.478 156 I CB 0.048 38.042 38.000 -0.011 0.000 1.104 156 I HN 0.564 nan 8.210 nan 0.000 0.439 157 Y N 0.000 120.174 120.300 -0.210 0.000 2.660 157 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 157 Y CA 0.000 57.997 58.100 -0.172 0.000 1.940 157 Y CB 0.000 38.375 38.460 -0.141 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758