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 1wws_1_G DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.800 176.870 -0.116 0.000 1.165 2 L CA 0.000 54.843 54.840 0.005 0.000 0.813 2 L CB 0.000 42.075 42.059 0.027 0.000 0.961 5 V N 0.904 120.929 119.914 0.184 0.000 2.324 5 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 5 V C 2.181 178.395 176.094 0.200 0.000 1.060 5 V CA 2.713 65.155 62.300 0.236 0.000 1.042 5 V CB -0.781 31.116 31.823 0.124 0.000 0.650 5 V HN 0.954 nan 8.190 nan 0.000 0.450 6 A N -0.246 122.646 122.820 0.120 0.000 1.908 6 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 6 A C 2.173 179.825 177.584 0.113 0.000 1.181 6 A CA 2.003 54.100 52.037 0.099 0.000 0.627 6 A CB -0.482 18.556 19.000 0.063 0.000 0.818 6 A HN 0.667 nan 8.150 nan 0.000 0.445 7 E N -1.387 118.858 120.200 0.077 0.000 2.106 7 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 7 E C 1.677 178.338 176.600 0.101 0.000 0.984 7 E CA 1.040 57.465 56.400 0.040 0.000 0.806 7 E CB -0.272 29.391 29.700 -0.060 0.000 0.750 7 E HN 0.643 nan 8.360 nan 0.000 0.458 8 F N 1.812 121.850 119.950 0.148 0.000 2.084 8 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 8 F C 2.227 178.228 175.800 0.335 0.000 1.111 8 F CA 1.377 59.525 58.000 0.246 0.000 1.224 8 F CB -0.389 38.725 39.000 0.190 0.000 0.991 8 F HN -0.040 nan 8.300 nan 0.000 0.471 9 E N -0.392 120.048 120.200 0.400 0.000 2.085 9 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 9 E C 2.319 179.079 176.600 0.267 0.000 0.994 9 E CA 1.284 57.845 56.400 0.269 0.000 0.801 9 E CB -0.274 29.515 29.700 0.148 0.000 0.743 9 E HN 0.269 nan 8.360 nan 0.000 0.453 10 R N 0.766 121.394 120.500 0.212 0.000 2.083 10 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 10 R C 2.307 178.716 176.300 0.181 0.000 1.137 10 R CA 1.243 57.439 56.100 0.159 0.000 0.951 10 R CB -0.173 30.197 30.300 0.115 0.000 0.851 10 R HN 0.179 nan 8.270 nan 0.000 0.434 11 L N -0.644 120.714 121.223 0.225 0.000 2.072 11 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 11 L C 2.237 179.213 176.870 0.176 0.000 1.079 11 L CA 0.972 55.928 54.840 0.193 0.000 0.752 11 L CB -0.398 41.771 42.059 0.184 0.000 0.906 11 L HN 0.168 nan 8.230 nan 0.000 0.436 12 F N 0.782 120.837 119.950 0.175 0.000 2.161 12 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 12 F C 2.835 178.698 175.800 0.105 0.000 1.089 12 F CA 1.814 59.906 58.000 0.153 0.000 1.282 12 F CB -0.199 38.895 39.000 0.157 0.000 1.010 12 F HN 0.095 nan 8.300 nan 0.000 0.485 13 R N 0.070 120.732 120.500 0.270 0.000 2.100 13 R HA -0.091 4.249 4.340 -0.000 0.000 0.220 13 R C 2.016 178.384 176.300 0.112 0.000 1.091 13 R CA 1.224 57.422 56.100 0.164 0.000 0.986 13 R CB -0.906 29.473 30.300 0.131 0.000 0.888 13 R HN 0.301 nan 8.270 nan 0.000 0.444 14 Q N 0.451 120.316 119.800 0.109 0.000 2.224 14 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 14 Q C 1.766 177.805 176.000 0.065 0.000 0.970 14 Q CA 1.440 57.288 55.803 0.075 0.000 0.865 14 Q CB 0.062 28.842 28.738 0.070 0.000 0.922 14 Q HN 0.546 nan 8.270 nan 0.000 0.445 15 A N -0.512 122.351 122.820 0.071 0.000 1.997 15 A HA 0.369 4.688 4.320 -0.000 0.000 0.212 15 A C 1.602 179.210 177.584 0.040 0.000 1.178 15 A CA 0.872 52.939 52.037 0.050 0.000 0.698 15 A CB 0.214 19.233 19.000 0.032 0.000 0.842 15 A HN 0.375 nan 8.150 nan 0.000 0.458 16 A N -2.400 120.451 122.820 0.052 0.000 2.704 16 A HA 0.474 4.794 4.320 -0.000 0.000 0.260 16 A C 1.386 179.006 177.584 0.060 0.000 1.144 16 A CA 0.912 52.977 52.037 0.046 0.000 0.985 16 A CB -0.544 18.477 19.000 0.036 0.000 1.256 16 A HN 1.812 nan 8.150 nan 0.000 0.598 17 G N 0.210 109.056 108.800 0.076 0.000 2.258 17 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.274 17 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.274 17 G C 0.133 175.082 174.900 0.081 0.000 1.021 17 G CA 0.807 45.950 45.100 0.071 0.000 0.798 17 G HN 0.564 nan 8.290 nan 0.000 0.507 18 L N -0.374 120.929 121.223 0.133 0.000 2.375 18 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 18 L C 0.252 177.203 176.870 0.135 0.000 1.107 18 L CA -0.604 54.321 54.840 0.142 0.000 0.806 18 L CB 1.243 43.451 42.059 0.248 0.000 1.146 18 L HN 0.150 nan 8.230 nan 0.000 0.447 19 D N 2.019 122.453 120.400 0.057 0.000 2.485 19 D HA 0.224 4.864 4.640 -0.000 0.000 0.229 19 D C -0.638 175.634 176.300 -0.047 0.000 1.101 19 D CA -0.243 53.768 54.000 0.018 0.000 0.906 19 D CB 1.179 41.985 40.800 0.010 0.000 1.019 19 D HN 0.104 nan 8.370 nan 0.000 0.516 20 V N 3.557 123.382 119.914 -0.148 0.000 2.686 20 V HA 0.196 4.315 4.120 -0.000 0.000 0.295 20 V C -0.052 175.926 176.094 -0.193 0.000 1.055 20 V CA -0.277 61.832 62.300 -0.319 0.000 1.050 20 V CB 1.093 32.349 31.823 -0.946 0.000 0.984 20 V HN 0.500 nan 8.190 nan 0.000 0.482 21 D N 4.823 125.141 120.400 -0.137 0.000 2.354 21 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 21 D C 0.605 176.820 176.300 -0.141 0.000 1.138 21 D CA -0.317 53.625 54.000 -0.097 0.000 0.958 21 D CB 1.136 41.907 40.800 -0.049 0.000 1.144 21 D HN 0.547 nan 8.370 nan 0.000 0.458 22 K N 0.286 120.626 120.400 -0.099 0.000 2.305 22 K HA -0.038 4.282 4.320 -0.000 0.000 0.199 22 K C 1.396 177.928 176.600 -0.113 0.000 1.047 22 K CA 0.265 56.492 56.287 -0.099 0.000 0.976 22 K CB 0.116 32.584 32.500 -0.053 0.000 0.765 22 K HN 0.369 nan 8.250 nan 0.000 0.474 23 N N 0.751 119.391 118.700 -0.101 0.000 2.463 23 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 23 N C 0.431 175.855 175.510 -0.144 0.000 1.078 23 N CA 0.869 53.860 53.050 -0.098 0.000 0.902 23 N CB 0.188 38.635 38.487 -0.067 0.000 0.970 23 N HN 0.116 nan 8.380 nan 0.000 0.451 24 D N 0.466 120.743 120.400 -0.204 0.000 2.392 24 D HA 0.161 4.801 4.640 -0.000 0.000 0.206 24 D C 2.003 178.044 176.300 -0.432 0.000 1.046 24 D CA -0.141 53.658 54.000 -0.335 0.000 0.865 24 D CB 0.579 41.131 40.800 -0.413 0.000 0.969 24 D HN 0.212 nan 8.370 nan 0.000 0.509 25 L N 0.753 121.742 121.223 -0.389 0.000 2.046 25 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 25 L C 2.446 179.067 176.870 -0.415 0.000 1.077 25 L CA 1.005 55.535 54.840 -0.517 0.000 0.747 25 L CB -0.299 41.493 42.059 -0.446 0.000 0.896 25 L HN -0.077 nan 8.230 nan 0.000 0.432 26 K N 0.702 120.955 120.400 -0.244 0.000 2.063 26 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 26 K C 2.191 178.702 176.600 -0.149 0.000 1.048 26 K CA 1.475 57.672 56.287 -0.149 0.000 0.928 26 K CB -0.175 32.267 32.500 -0.097 0.000 0.713 26 K HN -0.047 nan 8.250 nan 0.000 0.442 27 R N -0.085 120.302 120.500 -0.190 0.000 2.090 27 R HA 0.037 4.377 4.340 -0.000 0.000 0.228 27 R C 1.921 178.122 176.300 -0.165 0.000 1.110 27 R CA 1.399 57.406 56.100 -0.155 0.000 0.973 27 R CB -0.742 29.449 30.300 -0.182 0.000 0.869 27 R HN 0.097 nan 8.270 nan 0.000 0.440 28 V N 0.145 119.871 119.914 -0.313 0.000 2.343 28 V HA -0.210 3.909 4.120 -0.000 0.000 0.247 28 V C 2.329 178.310 176.094 -0.187 0.000 1.051 28 V CA 2.123 64.210 62.300 -0.354 0.000 1.036 28 V CB -0.722 30.809 31.823 -0.486 0.000 0.654 28 V HN 0.500 nan 8.190 nan 0.000 0.451 29 S N -0.293 115.294 115.700 -0.188 0.000 2.356 29 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 29 S C 1.775 176.406 174.600 0.051 0.000 1.032 29 S CA 1.925 60.159 58.200 0.056 0.000 1.005 29 S CB -0.430 62.846 63.200 0.125 0.000 0.867 29 S HN 0.661 nan 8.310 nan 0.000 0.449 30 D N 0.192 120.602 120.400 0.015 0.000 2.117 30 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 30 D C 1.598 177.931 176.300 0.054 0.000 0.982 30 D CA 0.875 54.890 54.000 0.025 0.000 0.828 30 D CB -0.529 40.280 40.800 0.015 0.000 0.967 30 D HN 0.494 nan 8.370 nan 0.000 0.464 31 F N 1.549 121.456 119.950 -0.071 0.000 2.102 31 F HA -0.099 4.428 4.527 0.000 0.000 0.298 31 F C 2.120 177.920 175.800 -0.001 0.000 1.105 31 F CA 1.128 59.102 58.000 -0.043 0.000 1.239 31 F CB -0.308 38.636 39.000 -0.094 0.000 0.991 31 F HN -0.136 nan 8.300 nan 0.000 0.474 32 L N -0.077 121.094 121.223 -0.087 0.000 2.217 32 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 32 L C 2.671 179.501 176.870 -0.067 0.000 1.107 32 L CA 1.066 55.844 54.840 -0.103 0.000 0.783 32 L CB -0.711 41.358 42.059 0.017 0.000 0.919 32 L HN 0.127 nan 8.230 nan 0.000 0.442 33 R N 0.722 121.206 120.500 -0.027 0.000 2.081 33 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 33 R C 1.986 178.282 176.300 -0.008 0.000 1.131 33 R CA 1.679 57.778 56.100 -0.002 0.000 0.960 33 R CB -0.122 30.182 30.300 0.006 0.000 0.856 33 R HN 0.384 nan 8.270 nan 0.000 0.436 34 N N 0.894 119.557 118.700 -0.060 0.000 2.120 34 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 34 N C 1.537 177.025 175.510 -0.036 0.000 1.024 34 N CA 1.180 54.205 53.050 -0.043 0.000 0.852 34 N CB -0.178 38.258 38.487 -0.085 0.000 1.003 34 N HN 0.163 nan 8.380 nan 0.000 0.424 35 K N 0.940 121.241 120.400 -0.166 0.000 2.057 35 K HA -0.041 4.278 4.320 -0.000 0.000 0.206 35 K C 1.999 178.570 176.600 -0.047 0.000 1.050 35 K CA 0.344 56.553 56.287 -0.130 0.000 0.935 35 K CB -0.841 31.557 32.500 -0.169 0.000 0.715 35 K HN 0.146 nan 8.250 nan 0.000 0.439 36 L N 0.414 121.624 121.223 -0.022 0.000 2.046 36 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 36 L C 2.306 179.190 176.870 0.022 0.000 1.077 36 L CA 1.610 56.447 54.840 -0.005 0.000 0.747 36 L CB -0.820 41.241 42.059 0.003 0.000 0.896 36 L HN 0.176 nan 8.230 nan 0.000 0.432 37 Y N 0.410 120.675 120.300 -0.058 0.000 2.181 37 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 37 Y C 2.214 178.088 175.900 -0.044 0.000 1.146 37 Y CA 2.078 60.151 58.100 -0.046 0.000 1.164 37 Y CB -0.318 38.117 38.460 -0.041 0.000 0.982 37 Y HN 0.320 nan 8.280 nan 0.000 0.515 38 D N 0.127 120.524 120.400 -0.005 0.000 2.178 38 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 38 D C 2.292 178.514 176.300 -0.129 0.000 0.980 38 D CA 1.246 55.197 54.000 -0.081 0.000 0.842 38 D CB -0.269 40.524 40.800 -0.012 0.000 0.948 38 D HN 0.418 nan 8.370 nan 0.000 0.472 39 L N 0.193 121.352 121.223 -0.107 0.000 2.017 39 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 39 L C 2.529 179.321 176.870 -0.130 0.000 1.073 39 L CA 0.705 55.485 54.840 -0.099 0.000 0.745 39 L CB -0.346 41.667 42.059 -0.076 0.000 0.894 39 L HN 0.036 nan 8.230 nan 0.000 0.432 40 L N -0.524 120.592 121.223 -0.177 0.000 2.141 40 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 40 L C 2.811 179.522 176.870 -0.264 0.000 1.094 40 L CA 0.923 55.637 54.840 -0.209 0.000 0.763 40 L CB -0.642 41.278 42.059 -0.231 0.000 0.908 40 L HN 0.239 nan 8.230 nan 0.000 0.437 41 A N -0.460 122.142 122.820 -0.364 0.000 1.898 41 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 41 A C 2.314 179.803 177.584 -0.158 0.000 1.181 41 A CA 1.406 53.258 52.037 -0.308 0.000 0.620 41 A CB -0.626 18.176 19.000 -0.330 0.000 0.819 41 A HN 0.173 nan 8.150 nan 0.000 0.442 42 V N -0.151 119.685 119.914 -0.130 0.000 2.427 42 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 42 V C 3.039 179.092 176.094 -0.069 0.000 1.051 42 V CA 1.724 63.974 62.300 -0.083 0.000 1.048 42 V CB -1.087 30.691 31.823 -0.075 0.000 0.666 42 V HN 0.600 nan 8.190 nan 0.000 0.456 43 A N -0.214 122.559 122.820 -0.078 0.000 1.908 43 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 43 A C 2.272 179.835 177.584 -0.034 0.000 1.181 43 A CA 2.127 54.135 52.037 -0.049 0.000 0.627 43 A CB -0.534 18.431 19.000 -0.058 0.000 0.818 43 A HN 0.650 nan 8.150 nan 0.000 0.445 44 E N -0.351 119.813 120.200 -0.060 0.000 2.058 44 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 44 E C 2.282 178.879 176.600 -0.005 0.000 0.997 44 E CA 1.365 57.742 56.400 -0.039 0.000 0.801 44 E CB -0.187 29.475 29.700 -0.064 0.000 0.746 44 E HN 0.599 nan 8.360 nan 0.000 0.450 45 R N 0.086 120.579 120.500 -0.012 0.000 2.081 45 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 45 R C 1.922 178.253 176.300 0.052 0.000 1.131 45 R CA 1.684 57.793 56.100 0.016 0.000 0.960 45 R CB -0.087 30.210 30.300 -0.005 0.000 0.856 45 R HN 0.213 nan 8.270 nan 0.000 0.436 46 N N 0.471 119.188 118.700 0.029 0.000 2.270 46 N HA -0.100 4.639 4.740 -0.000 0.000 0.181 46 N C 1.530 177.113 175.510 0.121 0.000 1.016 46 N CA 1.265 54.348 53.050 0.056 0.000 0.870 46 N CB -0.262 38.228 38.487 0.006 0.000 0.979 46 N HN 0.281 nan 8.380 nan 0.000 0.431 47 A N 1.693 124.568 122.820 0.091 0.000 1.877 47 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 47 A C 2.138 179.785 177.584 0.105 0.000 1.186 47 A CA 1.373 53.475 52.037 0.109 0.000 0.620 47 A CB -0.354 18.697 19.000 0.085 0.000 0.822 47 A HN 0.234 nan 8.150 nan 0.000 0.443 48 K N -1.779 118.674 120.400 0.088 0.000 2.097 48 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 48 K C 1.957 178.608 176.600 0.085 0.000 1.049 48 K CA 1.609 57.938 56.287 0.071 0.000 0.933 48 K CB -0.385 32.148 32.500 0.056 0.000 0.717 48 K HN 0.620 nan 8.250 nan 0.000 0.442 49 Y N 2.200 122.504 120.300 0.007 0.000 2.207 49 Y HA -0.165 4.384 4.550 -0.000 0.000 0.287 49 Y C 1.246 177.149 175.900 0.005 0.000 1.156 49 Y CA 1.376 59.478 58.100 0.004 0.000 1.182 49 Y CB 0.018 38.479 38.460 0.001 0.000 0.979 49 Y HN 0.055 nan 8.280 nan 0.000 0.521 50 N N 0.227 119.008 118.700 0.135 0.000 2.313 50 N HA 0.093 4.833 4.740 -0.000 0.000 0.207 50 N C 0.968 176.474 175.510 -0.007 0.000 1.141 50 N CA 0.909 53.990 53.050 0.051 0.000 0.830 50 N CB 0.074 38.635 38.487 0.123 0.000 1.008 50 N HN 0.523 nan 8.380 nan 0.000 0.481 51 G N 1.334 110.119 108.800 -0.025 0.000 2.198 51 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 51 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 51 G C 0.094 175.004 174.900 0.018 0.000 1.025 51 G CA 0.111 45.200 45.100 -0.019 0.000 0.769 51 G HN 0.336 nan 8.290 nan 0.000 0.507 52 R N -0.992 119.538 120.500 0.051 0.000 2.732 52 R HA 0.518 4.858 4.340 -0.000 0.000 0.278 52 R C -0.055 176.292 176.300 0.078 0.000 0.976 52 R CA -0.624 55.528 56.100 0.087 0.000 0.963 52 R CB 1.075 31.468 30.300 0.155 0.000 1.150 52 R HN 0.095 nan 8.270 nan 0.000 0.478 53 D N 0.767 121.215 120.400 0.081 0.000 2.440 53 D HA 0.171 4.810 4.640 -0.000 0.000 0.216 53 D C -1.146 175.174 176.300 0.033 0.000 1.150 53 D CA 0.011 54.039 54.000 0.047 0.000 0.832 53 D CB 0.391 41.212 40.800 0.035 0.000 0.992 53 D HN 0.048 nan 8.370 nan 0.000 0.502 54 L N 0.740 122.000 121.223 0.062 0.000 2.455 54 L HA 0.505 4.845 4.340 -0.000 0.000 0.264 54 L C -1.354 175.458 176.870 -0.096 0.000 0.968 54 L CA -0.768 54.036 54.840 -0.060 0.000 0.827 54 L CB 1.918 43.919 42.059 -0.098 0.000 1.317 54 L HN -0.120 nan 8.230 nan 0.000 0.407 55 I N 4.773 125.213 120.570 -0.217 0.000 2.371 55 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 55 I C -0.646 175.256 176.117 -0.358 0.000 1.028 55 I CA 0.142 61.350 61.300 -0.154 0.000 1.345 55 I CB 0.435 38.366 38.000 -0.115 0.000 1.407 55 I HN 0.423 nan 8.210 nan 0.000 0.501 56 F N 3.354 123.299 119.950 -0.008 0.000 2.594 56 F HA 0.268 4.795 4.527 -0.000 0.000 0.335 56 F C 1.543 177.337 175.800 -0.010 0.000 1.058 56 F CA -0.583 57.413 58.000 -0.006 0.000 0.981 56 F CB 0.924 39.923 39.000 -0.002 0.000 1.289 56 F HN 0.473 nan 8.300 nan 0.000 0.490 57 E N 1.011 121.326 120.200 0.191 0.000 2.070 57 E HA -0.188 4.161 4.350 -0.000 0.000 0.197 57 E C -0.972 175.671 176.600 0.072 0.000 1.004 57 E CA 1.782 58.238 56.400 0.094 0.000 0.805 57 E CB -0.903 28.845 29.700 0.080 0.000 0.744 57 E HN 0.356 nan 8.360 nan 0.000 0.451 58 P HA -0.123 nan 4.420 nan 0.000 0.223 58 P C 0.287 177.610 177.300 0.040 0.000 1.144 58 P CA 1.146 64.274 63.100 0.047 0.000 0.783 58 P CB 0.011 31.734 31.700 0.039 0.000 0.771 59 D N -1.035 119.403 120.400 0.063 0.000 2.224 59 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 59 D C 0.614 176.914 176.300 0.001 0.000 0.965 59 D CA 0.699 54.722 54.000 0.039 0.000 0.852 59 D CB -0.283 40.553 40.800 0.060 0.000 0.947 59 D HN 0.155 nan 8.370 nan 0.000 0.494 60 L N 2.688 123.909 121.223 -0.003 0.000 2.410 60 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 60 L C -1.835 175.016 176.870 -0.031 0.000 1.152 60 L CA -1.057 53.767 54.840 -0.028 0.000 0.855 60 L CB 0.017 42.060 42.059 -0.028 0.000 1.129 60 L HN -0.131 nan 8.230 nan 0.000 0.463 61 P HA 0.142 nan 4.420 nan 0.000 0.244 61 P C -0.505 176.766 177.300 -0.048 0.000 1.769 61 P CA 0.179 63.251 63.100 -0.048 0.000 1.102 61 P CB -0.241 31.425 31.700 -0.056 0.000 1.937 62 I N 2.103 122.650 120.570 -0.038 0.000 2.306 62 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 62 I C 1.017 177.114 176.117 -0.033 0.000 1.036 62 I CA -0.847 60.431 61.300 -0.037 0.000 1.221 62 I CB 1.414 39.399 38.000 -0.025 0.000 1.385 62 I HN 0.177 nan 8.210 nan 0.000 0.472 63 A N 6.130 128.926 122.820 -0.040 0.000 2.327 63 A HA 0.201 4.521 4.320 -0.000 0.000 0.255 63 A C 1.494 179.063 177.584 -0.025 0.000 1.099 63 A CA -0.244 51.772 52.037 -0.034 0.000 0.801 63 A CB 0.441 19.417 19.000 -0.040 0.000 1.062 63 A HN 0.838 nan 8.150 nan 0.000 0.496 64 K N 0.243 120.632 120.400 -0.019 0.000 2.074 64 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 64 K C 1.886 178.480 176.600 -0.010 0.000 1.048 64 K CA 1.994 58.274 56.287 -0.011 0.000 0.926 64 K CB -0.612 31.882 32.500 -0.009 0.000 0.713 64 K HN 0.823 nan 8.250 nan 0.000 0.444 65 G N 1.392 110.182 108.800 -0.016 0.000 2.446 65 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 65 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 65 G C 1.366 176.259 174.900 -0.013 0.000 1.168 65 G CA 0.914 46.006 45.100 -0.013 0.000 0.771 65 G HN 0.323 nan 8.290 nan 0.000 0.551 66 L N 0.349 121.556 121.223 -0.028 0.000 2.141 66 L HA 0.048 4.387 4.340 -0.000 0.000 0.209 66 L C 2.703 179.569 176.870 -0.006 0.000 1.094 66 L CA 2.203 57.026 54.840 -0.028 0.000 0.763 66 L CB -0.600 41.424 42.059 -0.057 0.000 0.908 66 L HN 0.321 nan 8.230 nan 0.000 0.437 67 Q N 0.048 119.846 119.800 -0.004 0.000 2.079 67 Q HA -0.207 4.132 4.340 -0.000 0.000 0.200 67 Q C 2.052 178.065 176.000 0.022 0.000 0.974 67 Q CA 2.070 57.878 55.803 0.009 0.000 0.840 67 Q CB -0.116 28.624 28.738 0.004 0.000 0.898 67 Q HN 0.657 nan 8.270 nan 0.000 0.430 68 E N -1.183 119.028 120.200 0.018 0.000 2.150 68 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 68 E C 1.810 178.434 176.600 0.040 0.000 0.985 68 E CA 1.395 57.810 56.400 0.025 0.000 0.814 68 E CB 0.038 29.748 29.700 0.017 0.000 0.752 68 E HN 0.336 nan 8.360 nan 0.000 0.466 69 T N 1.531 116.110 114.554 0.041 0.000 2.867 69 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 69 T C 1.771 176.530 174.700 0.098 0.000 1.057 69 T CA 0.585 62.722 62.100 0.062 0.000 1.136 69 T CB -0.116 68.783 68.868 0.051 0.000 0.874 69 T HN 0.046 nan 8.240 nan 0.000 0.466 70 L N 1.437 122.710 121.223 0.083 0.000 2.046 70 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 70 L C 2.338 179.309 176.870 0.168 0.000 1.077 70 L CA 1.751 56.667 54.840 0.126 0.000 0.747 70 L CB -0.769 41.336 42.059 0.076 0.000 0.896 70 L HN 0.230 nan 8.230 nan 0.000 0.432 71 Q N -0.550 119.309 119.800 0.099 0.000 2.124 71 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 71 Q C 2.098 178.136 176.000 0.064 0.000 0.977 71 Q CA 1.949 57.794 55.803 0.071 0.000 0.850 71 Q CB -0.218 28.545 28.738 0.042 0.000 0.901 71 Q HN 0.646 nan 8.270 nan 0.000 0.429 72 E N -0.023 120.224 120.200 0.079 0.000 2.150 72 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 72 E C 1.707 178.354 176.600 0.079 0.000 0.985 72 E CA 0.681 57.119 56.400 0.064 0.000 0.814 72 E CB -0.102 29.639 29.700 0.068 0.000 0.752 72 E HN 0.299 nan 8.360 nan 0.000 0.466 73 F N 1.985 121.939 119.950 0.008 0.000 2.146 73 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 73 F C 2.008 177.810 175.800 0.003 0.000 1.096 73 F CA 1.272 59.276 58.000 0.006 0.000 1.275 73 F CB -0.015 38.989 39.000 0.006 0.000 1.008 73 F HN -0.249 nan 8.300 nan 0.000 0.480 74 R N 0.238 120.639 120.500 -0.164 0.000 2.341 74 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 74 R C 0.584 176.747 176.300 -0.228 0.000 1.082 74 R CA 0.533 56.482 56.100 -0.251 0.000 1.017 74 R CB -0.141 30.142 30.300 -0.027 0.000 0.860 74 R HN 0.314 nan 8.270 nan 0.000 0.473 78 T N 0.580 115.001 114.554 -0.221 0.000 3.038 78 T HA 0.674 5.024 4.350 -0.000 0.000 0.344 78 T C -0.115 174.540 174.700 -0.075 0.000 1.054 78 T CA -0.385 61.643 62.100 -0.120 0.000 1.092 78 T CB 1.183 70.019 68.868 -0.054 0.000 1.031 78 T HN 0.326 nan 8.240 nan 0.000 0.482 79 A N 4.328 127.135 122.820 -0.022 0.000 2.354 79 A HA 0.702 5.022 4.320 -0.000 0.000 0.281 79 A C -0.025 177.599 177.584 0.066 0.000 1.174 79 A CA -0.412 51.642 52.037 0.027 0.000 0.828 79 A CB 0.022 19.024 19.000 0.004 0.000 1.099 79 A HN 0.836 nan 8.150 nan 0.000 0.516 80 L N 2.906 124.198 121.223 0.115 0.000 2.295 80 L HA 0.338 4.678 4.340 -0.000 0.000 0.285 80 L C 0.449 177.337 176.870 0.031 0.000 1.035 80 L CA -0.484 54.395 54.840 0.065 0.000 0.806 80 L CB 1.378 43.476 42.059 0.065 0.000 1.214 80 L HN 0.735 nan 8.230 nan 0.000 0.426 81 E N 2.061 122.265 120.200 0.006 0.000 2.404 81 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 81 E C 0.665 177.263 176.600 -0.004 0.000 1.074 81 E CA -0.181 56.220 56.400 0.002 0.000 0.917 81 E CB 1.663 31.361 29.700 -0.002 0.000 0.965 81 E HN 0.573 nan 8.360 nan 0.000 0.433 82 L N 2.409 123.632 121.223 -0.000 0.000 2.068 82 L HA -0.146 4.194 4.340 -0.000 0.000 0.204 82 L C 2.331 179.197 176.870 -0.006 0.000 1.076 82 L CA 0.986 55.824 54.840 -0.004 0.000 0.753 82 L CB -0.110 41.949 42.059 -0.001 0.000 0.910 82 L HN 0.492 nan 8.230 nan 0.000 0.439 83 K N 0.478 120.875 120.400 -0.004 0.000 2.052 83 K HA -0.217 4.102 4.320 -0.000 0.000 0.215 83 K C -0.199 176.399 176.600 -0.004 0.000 1.053 83 K CA 2.267 58.552 56.287 -0.003 0.000 0.934 83 K CB -1.637 30.862 32.500 -0.002 0.000 0.717 83 K HN 0.267 nan 8.250 nan 0.000 0.450 84 P HA -0.110 nan 4.420 nan 0.000 0.215 84 P C 1.618 178.914 177.300 -0.006 0.000 1.153 84 P CA 0.983 64.079 63.100 -0.006 0.000 0.853 84 P CB 0.040 31.731 31.700 -0.016 0.000 0.788 85 V N -0.471 119.434 119.914 -0.014 0.000 2.261 85 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 85 V C 2.476 178.570 176.094 -0.000 0.000 1.047 85 V CA 1.671 63.964 62.300 -0.012 0.000 1.015 85 V CB -1.337 30.473 31.823 -0.022 0.000 0.642 85 V HN 0.058 nan 8.190 nan 0.000 0.446 86 L N -0.133 121.090 121.223 -0.000 0.000 2.042 86 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 86 L C 2.422 179.295 176.870 0.005 0.000 1.076 86 L CA 1.695 56.538 54.840 0.005 0.000 0.749 86 L CB -0.854 41.206 42.059 0.001 0.000 0.893 86 L HN 0.337 nan 8.230 nan 0.000 0.432 87 D N 0.215 120.616 120.400 0.002 0.000 2.149 87 D HA -0.165 4.474 4.640 -0.000 0.000 0.198 87 D C 2.199 178.498 176.300 -0.002 0.000 0.990 87 D CA 1.520 55.520 54.000 -0.000 0.000 0.839 87 D CB -0.026 40.774 40.800 0.001 0.000 0.948 87 D HN 0.329 nan 8.370 nan 0.000 0.460 88 A N 0.331 123.152 122.820 0.002 0.000 1.930 88 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 88 A C 2.300 179.876 177.584 -0.012 0.000 1.175 88 A CA 0.702 52.740 52.037 0.001 0.000 0.627 88 A CB -0.653 18.357 19.000 0.016 0.000 0.815 88 A HN 0.217 nan 8.150 nan 0.000 0.443 89 L N -0.737 120.487 121.223 0.002 0.000 2.291 89 L HA -0.099 4.240 4.340 -0.000 0.000 0.214 89 L C 2.794 179.653 176.870 -0.019 0.000 1.120 89 L CA 0.643 55.490 54.840 0.011 0.000 0.799 89 L CB -0.356 41.745 42.059 0.071 0.000 0.925 89 L HN 0.428 nan 8.230 nan 0.000 0.446 90 A N 0.045 122.856 122.820 -0.015 0.000 2.172 90 A HA 0.009 4.328 4.320 -0.000 0.000 0.216 90 A C 2.416 179.970 177.584 -0.049 0.000 1.154 90 A CA 1.191 53.215 52.037 -0.021 0.000 0.701 90 A CB -0.381 18.613 19.000 -0.010 0.000 0.789 90 A HN 0.365 nan 8.150 nan 0.000 0.465 91 A N -0.720 122.059 122.820 -0.068 0.000 2.168 91 A HA 0.349 4.669 4.320 -0.000 0.000 0.215 91 A C 0.961 178.464 177.584 -0.134 0.000 1.152 91 A CA 0.366 52.355 52.037 -0.081 0.000 0.716 91 A CB -0.262 18.697 19.000 -0.070 0.000 0.794 91 A HN 0.452 nan 8.150 nan 0.000 0.465 92 L N -0.864 120.232 121.223 -0.212 0.000 2.358 92 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 92 L C -2.488 174.245 176.870 -0.229 0.000 1.032 92 L CA -2.552 52.068 54.840 -0.366 0.000 0.805 92 L CB 0.801 42.328 42.059 -0.886 0.000 1.253 92 L HN -0.108 nan 8.230 nan 0.000 0.452 93 P HA 0.073 nan 4.420 nan 0.000 0.267 93 P C -2.371 174.995 177.300 0.110 0.000 1.209 93 P CA -0.641 62.456 63.100 -0.005 0.000 0.763 93 P CB -0.154 31.568 31.700 0.036 0.000 0.816 94 P HA 0.046 nan 4.420 nan 0.000 0.268 94 P C -0.334 177.031 177.300 0.107 0.000 1.205 94 P CA 0.208 63.369 63.100 0.101 0.000 0.771 94 P CB 0.779 32.508 31.700 0.048 0.000 0.858 95 L N 2.151 123.429 121.223 0.091 0.000 2.466 95 L HA 0.115 4.455 4.340 -0.000 0.000 0.257 95 L C 1.781 178.661 176.870 0.016 0.000 1.189 95 L CA -0.358 54.502 54.840 0.034 0.000 0.813 95 L CB 0.085 42.128 42.059 -0.028 0.000 1.118 95 L HN 0.337 nan 8.230 nan 0.000 0.471 96 D N 0.636 121.039 120.400 0.005 0.000 2.123 96 D HA 0.036 4.676 4.640 -0.000 0.000 0.200 96 D C 0.594 176.891 176.300 -0.005 0.000 0.976 96 D CA 1.164 55.166 54.000 0.004 0.000 0.831 96 D CB 0.176 40.979 40.800 0.005 0.000 0.974 96 D HN 0.242 nan 8.370 nan 0.000 0.469 97 L N 1.461 122.675 121.223 -0.016 0.000 2.357 97 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 97 L C 0.701 177.547 176.870 -0.041 0.000 1.080 97 L CA -0.525 54.300 54.840 -0.025 0.000 0.803 97 L CB 1.177 43.221 42.059 -0.025 0.000 1.174 97 L HN -0.185 nan 8.230 nan 0.000 0.443 98 E N 0.685 120.854 120.200 -0.052 0.000 2.345 98 E HA 0.320 4.670 4.350 -0.000 0.000 0.259 98 E C -0.720 175.809 176.600 -0.119 0.000 1.117 98 E CA -0.615 55.743 56.400 -0.070 0.000 0.913 98 E CB 1.678 31.338 29.700 -0.066 0.000 1.057 98 E HN 0.394 nan 8.360 nan 0.000 0.432 99 V N -1.144 118.693 119.914 -0.129 0.000 2.532 99 V HA 0.701 4.821 4.120 -0.000 0.000 0.295 99 V C 0.159 176.105 176.094 -0.247 0.000 1.041 99 V CA -1.017 61.172 62.300 -0.185 0.000 0.926 99 V CB 1.192 32.939 31.823 -0.127 0.000 0.992 99 V HN 0.758 nan 8.190 nan 0.000 0.457 100 A N 2.259 124.825 122.820 -0.423 0.000 2.448 100 A HA 0.302 4.622 4.320 -0.000 0.000 0.239 100 A C 1.213 178.675 177.584 -0.204 0.000 1.080 100 A CA 0.567 52.328 52.037 -0.461 0.000 0.779 100 A CB 0.000 18.476 19.000 -0.874 0.000 1.026 100 A HN 1.166 nan 8.150 nan 0.000 0.499 101 E N 0.480 120.610 120.200 -0.116 0.000 2.118 101 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 101 E C 1.039 177.621 176.600 -0.030 0.000 0.992 101 E CA 2.229 58.598 56.400 -0.051 0.000 0.804 101 E CB -0.076 29.614 29.700 -0.016 0.000 0.741 101 E HN 0.703 nan 8.360 nan 0.000 0.458 102 D N -0.699 119.695 120.400 -0.011 0.000 2.178 102 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 102 D C 1.911 178.211 176.300 0.000 0.000 0.974 102 D CA 0.958 54.969 54.000 0.018 0.000 0.841 102 D CB 0.016 40.856 40.800 0.068 0.000 0.953 102 D HN 0.145 nan 8.370 nan 0.000 0.478 103 V N 0.884 120.775 119.914 -0.037 0.000 2.453 103 V HA -0.164 3.955 4.120 -0.000 0.000 0.247 103 V C 2.557 178.627 176.094 -0.040 0.000 1.048 103 V CA 1.155 63.430 62.300 -0.042 0.000 1.049 103 V CB -0.353 31.419 31.823 -0.084 0.000 0.672 103 V HN 0.093 nan 8.190 nan 0.000 0.457 104 R N 0.807 121.277 120.500 -0.050 0.000 2.096 104 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 104 R C 1.971 178.260 176.300 -0.018 0.000 1.139 104 R CA 2.197 58.275 56.100 -0.037 0.000 0.952 104 R CB -0.262 30.015 30.300 -0.039 0.000 0.854 104 R HN 0.515 nan 8.270 nan 0.000 0.436 105 N N 0.473 119.168 118.700 -0.009 0.000 2.494 105 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 105 N C 1.422 176.940 175.510 0.014 0.000 1.076 105 N CA 0.458 53.511 53.050 0.005 0.000 0.908 105 N CB 0.063 38.557 38.487 0.012 0.000 0.967 105 N HN 0.236 nan 8.380 nan 0.000 0.449 106 L N 0.811 122.038 121.223 0.007 0.000 2.270 106 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 106 L C 1.856 178.723 176.870 -0.005 0.000 1.104 106 L CA 0.833 55.680 54.840 0.013 0.000 0.804 106 L CB -0.332 41.733 42.059 0.010 0.000 0.937 106 L HN -0.011 nan 8.230 nan 0.000 0.450 107 L N 0.171 121.384 121.223 -0.017 0.000 2.021 107 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 107 L C -0.103 176.738 176.870 -0.048 0.000 1.074 107 L CA 1.692 56.514 54.840 -0.031 0.000 0.760 107 L CB -2.147 39.898 42.059 -0.024 0.000 0.889 107 L HN 0.268 nan 8.230 nan 0.000 0.433 108 P HA -0.171 nan 4.420 nan 0.000 0.215 108 P C 1.314 178.552 177.300 -0.103 0.000 1.153 108 P CA 1.322 64.394 63.100 -0.046 0.000 0.853 108 P CB 0.015 31.718 31.700 0.004 0.000 0.788 109 E N -0.661 119.517 120.200 -0.036 0.000 2.106 109 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 109 E C 2.010 178.429 176.600 -0.301 0.000 0.984 109 E CA 0.813 57.175 56.400 -0.063 0.000 0.806 109 E CB -0.566 29.233 29.700 0.164 0.000 0.750 109 E HN 0.268 nan 8.360 nan 0.000 0.458 110 L N 0.505 121.629 121.223 -0.164 0.000 2.141 110 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 110 L C 2.570 179.319 176.870 -0.200 0.000 1.094 110 L CA 0.679 55.430 54.840 -0.149 0.000 0.763 110 L CB -0.424 41.589 42.059 -0.077 0.000 0.908 110 L HN 0.138 nan 8.230 nan 0.000 0.437 111 A N 0.469 123.161 122.820 -0.213 0.000 1.877 111 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 111 A C 2.399 179.789 177.584 -0.323 0.000 1.186 111 A CA 1.791 53.713 52.037 -0.191 0.000 0.620 111 A CB -1.288 17.616 19.000 -0.161 0.000 0.822 111 A HN 0.422 nan 8.150 nan 0.000 0.443 112 G N -0.472 107.931 108.800 -0.661 0.000 2.446 112 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.217 112 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.217 112 G C 1.777 176.212 174.900 -0.774 0.000 1.168 112 G CA 1.703 46.130 45.100 -1.121 0.000 0.771 112 G HN 0.865 nan 8.290 nan 0.000 0.551 113 A N 0.493 122.917 122.820 -0.660 0.000 1.908 113 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 113 A C 2.451 180.008 177.584 -0.046 0.000 1.181 113 A CA 1.379 53.296 52.037 -0.201 0.000 0.627 113 A CB -0.402 18.534 19.000 -0.107 0.000 0.818 113 A HN 0.372 nan 8.150 nan 0.000 0.445 114 L N -0.645 120.556 121.223 -0.037 0.000 2.093 114 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 114 L C 2.488 179.470 176.870 0.187 0.000 1.085 114 L CA 0.889 55.815 54.840 0.144 0.000 0.755 114 L CB -0.491 41.643 42.059 0.126 0.000 0.904 114 L HN 0.257 nan 8.230 nan 0.000 0.435 115 V N -0.856 119.083 119.914 0.041 0.000 2.307 115 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 115 V C 2.440 178.499 176.094 -0.058 0.000 1.045 115 V CA 1.321 63.620 62.300 -0.001 0.000 1.024 115 V CB -0.157 31.677 31.823 0.017 0.000 0.651 115 V HN 0.165 nan 8.190 nan 0.000 0.449 116 V N 0.467 120.378 119.914 -0.004 0.000 2.287 116 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 116 V C 2.720 178.856 176.094 0.070 0.000 1.053 116 V CA 2.301 64.618 62.300 0.029 0.000 1.027 116 V CB -1.148 30.736 31.823 0.102 0.000 0.646 116 V HN 0.570 nan 8.190 nan 0.000 0.447 117 A N -1.243 121.678 122.820 0.168 0.000 1.898 117 A HA -0.260 4.059 4.320 -0.000 0.000 0.216 117 A C 2.159 179.958 177.584 0.358 0.000 1.181 117 A CA 2.041 54.243 52.037 0.275 0.000 0.620 117 A CB -0.802 18.397 19.000 0.332 0.000 0.819 117 A HN 0.640 nan 8.150 nan 0.000 0.442 118 Y N 0.632 121.039 120.300 0.179 0.000 2.128 118 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 118 Y C 2.664 178.470 175.900 -0.158 0.000 1.154 118 Y CA 1.545 59.499 58.100 -0.243 0.000 1.149 118 Y CB -0.433 37.786 38.460 -0.402 0.000 0.976 118 Y HN 0.314 nan 8.280 nan 0.000 0.505 119 A N 0.529 123.285 122.820 -0.107 0.000 1.902 119 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 119 A C 2.253 179.786 177.584 -0.084 0.000 1.181 119 A CA 1.854 53.780 52.037 -0.185 0.000 0.623 119 A CB -0.614 18.133 19.000 -0.421 0.000 0.818 119 A HN 0.547 nan 8.150 nan 0.000 0.443 120 R N -0.798 119.678 120.500 -0.040 0.000 2.148 120 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 120 R C 1.902 178.188 176.300 -0.023 0.000 1.103 120 R CA 1.081 57.175 56.100 -0.010 0.000 0.983 120 R CB -0.367 29.949 30.300 0.026 0.000 0.874 120 R HN 0.401 nan 8.270 nan 0.000 0.451 121 V N 1.357 121.246 119.914 -0.040 0.000 2.358 121 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 121 V C 2.244 178.260 176.094 -0.129 0.000 1.047 121 V CA 1.546 63.815 62.300 -0.051 0.000 1.035 121 V CB -0.335 31.464 31.823 -0.040 0.000 0.658 121 V HN 0.274 nan 8.190 nan 0.000 0.452 122 L N -0.021 121.071 121.223 -0.219 0.000 2.012 122 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 122 L C 2.590 179.373 176.870 -0.145 0.000 1.073 122 L CA 2.175 56.888 54.840 -0.211 0.000 0.748 122 L CB -0.677 41.258 42.059 -0.207 0.000 0.891 122 L HN 0.319 nan 8.230 nan 0.000 0.431 123 K N -0.147 120.196 120.400 -0.096 0.000 2.103 123 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 123 K C 1.975 178.541 176.600 -0.058 0.000 1.048 123 K CA 1.368 57.614 56.287 -0.068 0.000 0.930 123 K CB 0.122 32.602 32.500 -0.033 0.000 0.716 123 K HN 0.247 nan 8.250 nan 0.000 0.444 124 E N 0.691 120.862 120.200 -0.047 0.000 2.112 124 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 124 E C 2.107 178.688 176.600 -0.033 0.000 0.979 124 E CA 0.695 57.078 56.400 -0.029 0.000 0.814 124 E CB -0.106 29.586 29.700 -0.013 0.000 0.762 124 E HN 0.368 nan 8.360 nan 0.000 0.460 125 L N 0.510 121.705 121.223 -0.047 0.000 2.083 125 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 125 L C 1.143 177.994 176.870 -0.032 0.000 1.083 125 L CA 1.062 55.882 54.840 -0.033 0.000 0.752 125 L CB 0.073 42.110 42.059 -0.037 0.000 0.899 125 L HN -0.023 nan 8.230 nan 0.000 0.433 126 D N -1.829 118.529 120.400 -0.070 0.000 2.364 126 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 126 D C -2.039 174.211 176.300 -0.083 0.000 1.282 126 D CA -1.402 52.554 54.000 -0.072 0.000 0.927 126 D CB 1.442 42.176 40.800 -0.111 0.000 1.267 126 D HN -0.185 nan 8.370 nan 0.000 0.531 127 P HA -0.148 nan 4.420 nan 0.000 0.217 127 P C 1.166 178.442 177.300 -0.041 0.000 1.151 127 P CA 1.343 64.419 63.100 -0.040 0.000 0.849 127 P CB 0.412 32.098 31.700 -0.024 0.000 0.787 128 A N -0.453 122.344 122.820 -0.039 0.000 1.929 128 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 128 A C 1.169 178.724 177.584 -0.048 0.000 1.176 128 A CA 0.294 52.312 52.037 -0.032 0.000 0.628 128 A CB -1.308 17.680 19.000 -0.021 0.000 0.816 128 A HN 0.152 nan 8.150 nan 0.000 0.444 129 L N 0.153 121.326 121.223 -0.083 0.000 2.573 129 L HA -0.039 4.301 4.340 -0.000 0.000 0.290 129 L C 0.870 177.680 176.870 -0.101 0.000 1.247 129 L CA 1.591 56.353 54.840 -0.130 0.000 0.876 129 L CB 0.581 42.461 42.059 -0.298 0.000 1.123 129 L HN 0.529 nan 8.230 nan 0.000 0.505 130 K N 2.948 123.302 120.400 -0.077 0.000 2.538 130 K HA 0.201 4.520 4.320 -0.000 0.000 0.215 130 K C -0.200 176.379 176.600 -0.034 0.000 1.345 130 K CA -0.106 56.157 56.287 -0.040 0.000 0.985 130 K CB 0.669 33.159 32.500 -0.017 0.000 1.116 130 K HN 0.664 nan 8.250 nan 0.000 0.582 131 N N 3.422 122.094 118.700 -0.048 0.000 2.776 131 N HA 0.238 4.978 4.740 -0.000 0.000 0.245 131 N C -2.852 172.639 175.510 -0.032 0.000 1.121 131 N CA -1.184 51.850 53.050 -0.027 0.000 0.852 131 N CB 1.753 40.238 38.487 -0.002 0.000 1.142 131 N HN 0.172 nan 8.380 nan 0.000 0.514 132 P HA 0.036 nan 4.420 nan 0.000 0.269 132 P C -0.288 177.062 177.300 0.084 0.000 1.209 132 P CA 0.120 63.167 63.100 -0.088 0.000 0.776 132 P CB 1.333 32.891 31.700 -0.237 0.000 0.876 133 Q N 0.266 120.231 119.800 0.275 0.000 2.633 133 Q HA 0.339 4.679 4.340 -0.000 0.000 0.292 133 Q C 1.286 177.336 176.000 0.084 0.000 1.089 133 Q CA -0.429 55.444 55.803 0.117 0.000 0.811 133 Q CB 0.469 29.230 28.738 0.038 0.000 1.472 133 Q HN 0.305 nan 8.270 nan 0.000 0.464 134 T N -0.020 114.590 114.554 0.093 0.000 2.685 134 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 134 T C 1.153 175.847 174.700 -0.010 0.000 1.034 134 T CA 1.944 64.098 62.100 0.089 0.000 1.149 134 T CB -0.123 68.752 68.868 0.012 0.000 0.860 134 T HN 0.638 nan 8.240 nan 0.000 0.449 135 E N 0.157 120.264 120.200 -0.154 0.000 2.077 135 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 135 E C 2.044 178.502 176.600 -0.238 0.000 0.989 135 E CA 1.178 57.438 56.400 -0.234 0.000 0.800 135 E CB -0.090 29.390 29.700 -0.367 0.000 0.746 135 E HN 0.634 nan 8.360 nan 0.000 0.452 136 H N -0.061 118.941 119.070 -0.113 0.000 2.299 136 H HA -0.093 4.463 4.556 -0.001 0.000 0.302 136 H C 2.262 177.469 175.328 -0.203 0.000 1.078 136 H CA 1.542 57.476 56.048 -0.189 0.000 1.323 136 H CB -0.703 28.892 29.762 -0.278 0.000 1.381 136 H HN 0.380 nan 8.280 nan 0.000 0.498 137 H N 1.137 120.244 119.070 0.061 0.000 2.353 137 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 137 H C 2.070 177.361 175.328 -0.061 0.000 1.103 137 H CA 1.198 57.267 56.048 0.035 0.000 1.293 137 H CB -0.029 29.769 29.762 0.059 0.000 1.372 137 H HN 0.554 nan 8.280 nan 0.000 0.501 138 E N 0.580 120.803 120.200 0.039 0.000 2.085 138 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 138 E C 2.441 179.011 176.600 -0.051 0.000 0.994 138 E CA 0.749 57.129 56.400 -0.034 0.000 0.801 138 E CB -0.001 29.678 29.700 -0.035 0.000 0.743 138 E HN 0.451 nan 8.360 nan 0.000 0.453 139 R N 0.428 120.901 120.500 -0.044 0.000 2.073 139 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 139 R C 2.430 178.698 176.300 -0.055 0.000 1.120 139 R CA 0.985 57.063 56.100 -0.036 0.000 0.967 139 R CB -0.300 29.986 30.300 -0.023 0.000 0.862 139 R HN 0.083 nan 8.270 nan 0.000 0.436 140 A N 1.549 124.294 122.820 -0.126 0.000 1.908 140 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 140 A C 1.936 179.443 177.584 -0.128 0.000 1.181 140 A CA 1.495 53.386 52.037 -0.244 0.000 0.627 140 A CB -0.378 18.235 19.000 -0.644 0.000 0.818 140 A HN 0.326 nan 8.150 nan 0.000 0.445 141 E N -0.653 119.456 120.200 -0.151 0.000 2.051 141 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 141 E C 2.335 178.974 176.600 0.066 0.000 0.991 141 E CA 1.073 57.316 56.400 -0.262 0.000 0.799 141 E CB -0.179 29.170 29.700 -0.586 0.000 0.748 141 E HN 0.530 nan 8.360 nan 0.000 0.449 142 R N 0.303 120.825 120.500 0.038 0.000 2.120 142 R HA -0.115 4.224 4.340 -0.000 0.000 0.234 142 R C 2.370 178.756 176.300 0.143 0.000 1.123 142 R CA 0.907 57.061 56.100 0.090 0.000 0.975 142 R CB -0.175 30.152 30.300 0.045 0.000 0.866 142 R HN 0.076 nan 8.270 nan 0.000 0.446 143 V N 0.252 120.259 119.914 0.154 0.000 2.283 143 V HA -0.215 3.904 4.120 -0.000 0.000 0.243 143 V C 1.948 178.232 176.094 0.316 0.000 1.039 143 V CA 1.691 64.105 62.300 0.191 0.000 1.016 143 V CB -0.553 31.370 31.823 0.167 0.000 0.650 143 V HN 0.214 nan 8.190 nan 0.000 0.449 144 F N 0.918 120.975 119.950 0.178 0.000 2.120 144 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 144 F C 2.348 178.281 175.800 0.221 0.000 1.095 144 F CA 1.985 60.136 58.000 0.252 0.000 1.249 144 F CB -0.380 38.918 39.000 0.497 0.000 0.995 144 F HN 0.255 nan 8.300 nan 0.000 0.480 145 N N 0.313 119.282 118.700 0.447 0.000 2.430 145 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 145 N C 1.571 177.174 175.510 0.156 0.000 1.032 145 N CA 0.553 53.775 53.050 0.288 0.000 0.893 145 N CB -0.131 38.518 38.487 0.271 0.000 0.957 145 N HN 0.312 nan 8.380 nan 0.000 0.442 146 L N -0.087 121.215 121.223 0.133 0.000 2.313 146 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 146 L C 1.555 178.445 176.870 0.034 0.000 1.119 146 L CA 0.693 55.577 54.840 0.073 0.000 0.809 146 L CB 0.100 42.199 42.059 0.066 0.000 0.933 146 L HN 0.205 nan 8.230 nan 0.000 0.449 147 L N -1.875 119.355 121.223 0.013 0.000 2.803 147 L HA 0.271 4.611 4.340 -0.000 0.000 0.246 147 L C 0.441 177.266 176.870 -0.074 0.000 1.100 147 L CA -0.049 54.765 54.840 -0.043 0.000 0.919 147 L CB 0.623 42.632 42.059 -0.082 0.000 1.285 147 L HN 0.049 nan 8.230 nan 0.000 0.522 148 L N 0.000 121.179 121.223 -0.074 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 148 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502