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 1j30_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLKGTKTAEN LKQGFIGESM ANRRYLYFAK RADEEGYPEI AGLLRSIAEG DATA SEQUENCE ETAHAFGHLD FIRQGGLTDP ATDKPIGTLE QMIESAIAGE TYEWTQMYPG DATA SEQUENCE FAKVAREEGF PEVAEWFETL ARAEKSHAEK FQNVLKQLKG G 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.300 176.300 0.000 0.000 2.045 3 D CA 0.000 54.002 54.000 0.003 0.000 0.868 3 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 4 L N 1.918 123.143 121.223 0.003 0.000 2.446 4 L HA 0.158 4.498 4.340 -0.000 0.000 0.219 4 L C 1.366 178.232 176.870 -0.008 0.000 1.116 4 L CA 0.261 55.099 54.840 -0.002 0.000 0.844 4 L CB -0.013 42.050 42.059 0.006 0.000 0.970 4 L HN 0.208 nan 8.230 nan 0.000 0.457 5 K N 0.617 121.013 120.400 -0.007 0.000 2.472 5 K HA 0.089 4.409 4.320 -0.000 0.000 0.280 5 K C 1.105 177.697 176.600 -0.013 0.000 1.028 5 K CA 0.948 57.229 56.287 -0.011 0.000 1.045 5 K CB 0.245 32.738 32.500 -0.011 0.000 0.902 5 K HN 0.216 nan 8.250 nan 0.000 0.478 6 G N 2.432 111.223 108.800 -0.016 0.000 2.179 6 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.260 6 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.260 6 G C 0.221 175.111 174.900 -0.017 0.000 0.977 6 G CA 0.644 45.734 45.100 -0.016 0.000 0.641 6 G HN 0.857 nan 8.290 nan 0.000 0.533 7 T N -2.211 112.332 114.554 -0.018 0.000 2.847 7 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 7 T C 1.207 175.892 174.700 -0.024 0.000 0.984 7 T CA 0.513 62.600 62.100 -0.021 0.000 0.988 7 T CB 1.861 70.715 68.868 -0.023 0.000 1.040 7 T HN 0.176 nan 8.240 nan 0.000 0.528 8 K N 0.173 120.558 120.400 -0.026 0.000 2.167 8 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 8 K C 2.215 178.794 176.600 -0.036 0.000 1.052 8 K CA 1.430 57.700 56.287 -0.028 0.000 0.956 8 K CB -1.093 31.391 32.500 -0.026 0.000 0.735 8 K HN 0.715 nan 8.250 nan 0.000 0.451 9 T N 0.388 114.917 114.554 -0.041 0.000 2.788 9 T HA -0.096 4.253 4.350 -0.000 0.000 0.268 9 T C 1.739 176.407 174.700 -0.053 0.000 1.044 9 T CA 1.313 63.379 62.100 -0.056 0.000 1.139 9 T CB -0.402 68.427 68.868 -0.065 0.000 0.867 9 T HN 0.369 nan 8.240 nan 0.000 0.454 10 A N 1.495 124.292 122.820 -0.038 0.000 1.902 10 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 10 A C 2.208 179.773 177.584 -0.032 0.000 1.181 10 A CA 1.992 54.012 52.037 -0.028 0.000 0.623 10 A CB -0.562 18.426 19.000 -0.021 0.000 0.818 10 A HN 0.468 nan 8.150 nan 0.000 0.443 11 E N 0.792 120.973 120.200 -0.032 0.000 2.106 11 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 11 E C 1.611 178.187 176.600 -0.040 0.000 0.984 11 E CA 1.624 58.006 56.400 -0.029 0.000 0.806 11 E CB -0.306 29.379 29.700 -0.025 0.000 0.750 11 E HN 0.569 nan 8.360 nan 0.000 0.458 12 N N 0.019 118.687 118.700 -0.053 0.000 2.331 12 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 12 N C 1.786 177.220 175.510 -0.126 0.000 1.019 12 N CA 0.731 53.736 53.050 -0.075 0.000 0.881 12 N CB -0.144 38.300 38.487 -0.072 0.000 0.972 12 N HN 0.257 nan 8.380 nan 0.000 0.435 13 L N 1.099 122.253 121.223 -0.115 0.000 2.056 13 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 13 L C 2.510 179.311 176.870 -0.115 0.000 1.078 13 L CA 1.096 55.842 54.840 -0.157 0.000 0.749 13 L CB -0.277 41.760 42.059 -0.037 0.000 0.901 13 L HN 0.155 nan 8.230 nan 0.000 0.433 14 K N 0.014 120.392 120.400 -0.036 0.000 2.002 14 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 14 K C 2.222 178.857 176.600 0.059 0.000 1.048 14 K CA 1.870 58.176 56.287 0.031 0.000 0.930 14 K CB -0.063 32.445 32.500 0.013 0.000 0.714 14 K HN 0.053 nan 8.250 nan 0.000 0.438 15 Q N 0.273 120.070 119.800 -0.005 0.000 2.124 15 Q HA -0.070 4.269 4.340 -0.000 0.000 0.202 15 Q C 1.866 177.847 176.000 -0.031 0.000 0.977 15 Q CA 2.146 57.945 55.803 -0.006 0.000 0.850 15 Q CB -0.759 27.966 28.738 -0.023 0.000 0.901 15 Q HN 0.480 nan 8.270 nan 0.000 0.429 16 G N -0.367 108.352 108.800 -0.135 0.000 2.440 16 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 16 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 16 G C 1.338 176.226 174.900 -0.020 0.000 1.154 16 G CA 0.752 45.715 45.100 -0.227 0.000 0.767 16 G HN 0.494 nan 8.290 nan 0.000 0.552 17 F N 1.227 121.123 119.950 -0.091 0.000 2.134 17 F HA -0.003 4.523 4.527 -0.001 0.000 0.299 17 F C 2.467 178.320 175.800 0.089 0.000 1.097 17 F CA 1.200 59.281 58.000 0.134 0.000 1.264 17 F CB -0.053 39.015 39.000 0.112 0.000 1.001 17 F HN 0.100 nan 8.300 nan 0.000 0.479 18 I N 0.257 120.811 120.570 -0.027 0.000 2.179 18 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 18 I C 2.786 178.807 176.117 -0.161 0.000 1.088 18 I CA 1.501 62.732 61.300 -0.115 0.000 1.357 18 I CB -1.382 36.628 38.000 0.017 0.000 1.051 18 I HN 0.314 nan 8.210 nan 0.000 0.409 19 G N 0.347 109.094 108.800 -0.087 0.000 2.418 19 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 19 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 19 G C 1.542 176.372 174.900 -0.117 0.000 1.158 19 G CA 0.467 45.522 45.100 -0.076 0.000 0.771 19 G HN 0.300 nan 8.290 nan 0.000 0.545 20 E N 1.006 121.148 120.200 -0.096 0.000 2.106 20 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 20 E C 2.888 179.337 176.600 -0.251 0.000 0.984 20 E CA 0.964 57.299 56.400 -0.109 0.000 0.806 20 E CB -0.315 29.401 29.700 0.028 0.000 0.750 20 E HN 0.356 nan 8.360 nan 0.000 0.458 21 S N 0.913 116.382 115.700 -0.385 0.000 2.368 21 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 21 S C 2.054 176.494 174.600 -0.266 0.000 1.030 21 S CA 1.096 59.061 58.200 -0.392 0.000 0.999 21 S CB -0.148 62.716 63.200 -0.559 0.000 0.844 21 S HN 0.229 nan 8.310 nan 0.000 0.459 22 M N 1.114 120.571 119.600 -0.238 0.000 2.175 22 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 22 M C 2.473 178.590 176.300 -0.305 0.000 1.063 22 M CA 1.308 56.484 55.300 -0.208 0.000 1.119 22 M CB -0.542 31.969 32.600 -0.149 0.000 1.377 22 M HN 0.386 nan 8.290 nan 0.000 0.415 23 A N 0.850 123.449 122.820 -0.368 0.000 1.877 23 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 23 A C 2.012 179.109 177.584 -0.811 0.000 1.186 23 A CA 2.043 53.679 52.037 -0.667 0.000 0.620 23 A CB -1.076 17.600 19.000 -0.540 0.000 0.822 23 A HN 0.592 nan 8.150 nan 0.000 0.443 24 N N -0.465 117.957 118.700 -0.463 0.000 2.084 24 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 24 N C 1.900 177.263 175.510 -0.244 0.000 1.030 24 N CA 1.566 54.428 53.050 -0.313 0.000 0.849 24 N CB -0.194 38.162 38.487 -0.219 0.000 1.012 24 N HN 0.290 nan 8.380 nan 0.000 0.423 25 R N 0.931 121.294 120.500 -0.228 0.000 2.081 25 R HA 0.060 4.400 4.340 -0.000 0.000 0.235 25 R C 2.499 178.667 176.300 -0.220 0.000 1.131 25 R CA 1.195 57.201 56.100 -0.156 0.000 0.960 25 R CB -0.384 29.843 30.300 -0.122 0.000 0.856 25 R HN 0.305 nan 8.270 nan 0.000 0.436 26 R N -0.979 119.287 120.500 -0.390 0.000 2.080 26 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 26 R C 2.261 178.080 176.300 -0.802 0.000 1.137 26 R CA 1.962 57.663 56.100 -0.664 0.000 0.943 26 R CB -0.500 29.414 30.300 -0.643 0.000 0.846 26 R HN 0.396 nan 8.270 nan 0.000 0.431 27 Y N 0.643 120.633 120.300 -0.516 0.000 2.224 27 Y HA -0.208 4.342 4.550 -0.001 0.000 0.289 27 Y C 2.333 178.165 175.900 -0.113 0.000 1.146 27 Y CA 0.342 58.285 58.100 -0.262 0.000 1.182 27 Y CB -0.158 38.247 38.460 -0.091 0.000 0.983 27 Y HN 0.055 nan 8.280 nan 0.000 0.524 28 L N -1.274 119.984 121.223 0.059 0.000 2.141 28 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 28 L C 2.349 179.278 176.870 0.097 0.000 1.094 28 L CA 1.231 56.114 54.840 0.070 0.000 0.763 28 L CB -0.595 41.490 42.059 0.045 0.000 0.908 28 L HN 0.299 nan 8.230 nan 0.000 0.437 29 Y N 0.227 120.485 120.300 -0.069 0.000 2.163 29 Y HA -0.226 4.323 4.550 -0.000 0.000 0.288 29 Y C 2.328 178.330 175.900 0.171 0.000 1.136 29 Y CA 1.512 59.613 58.100 0.003 0.000 1.147 29 Y CB -0.271 38.150 38.460 -0.065 0.000 0.987 29 Y HN -0.031 nan 8.280 nan 0.000 0.509 30 F N -0.285 119.779 119.950 0.191 0.000 2.171 30 F HA -0.234 4.292 4.527 -0.001 0.000 0.300 30 F C 2.600 178.397 175.800 -0.005 0.000 1.090 30 F CA 0.235 58.282 58.000 0.078 0.000 1.293 30 F CB -0.558 38.519 39.000 0.128 0.000 1.013 30 F HN 0.192 nan 8.300 nan 0.000 0.486 31 A N 0.694 123.636 122.820 0.204 0.000 1.940 31 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 31 A C 2.073 179.686 177.584 0.049 0.000 1.176 31 A CA 1.624 53.724 52.037 0.106 0.000 0.631 31 A CB -0.580 18.471 19.000 0.084 0.000 0.814 31 A HN 0.336 nan 8.150 nan 0.000 0.446 32 K N -0.987 119.414 120.400 0.001 0.000 2.147 32 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 32 K C 2.260 178.828 176.600 -0.053 0.000 1.049 32 K CA 1.360 57.618 56.287 -0.047 0.000 0.936 32 K CB -0.105 32.325 32.500 -0.117 0.000 0.722 32 K HN 0.319 nan 8.250 nan 0.000 0.446 33 R N 1.537 122.003 120.500 -0.057 0.000 2.073 33 R HA -0.000 4.340 4.340 -0.000 0.000 0.229 33 R C 1.941 178.262 176.300 0.036 0.000 1.120 33 R CA 1.696 57.775 56.100 -0.035 0.000 0.967 33 R CB -0.755 29.520 30.300 -0.042 0.000 0.862 33 R HN 0.153 nan 8.270 nan 0.000 0.436 34 A N 0.655 123.515 122.820 0.066 0.000 1.933 34 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 34 A C 1.688 179.344 177.584 0.120 0.000 1.175 34 A CA 1.779 53.903 52.037 0.144 0.000 0.628 34 A CB -0.569 18.501 19.000 0.115 0.000 0.814 34 A HN 0.396 nan 8.150 nan 0.000 0.444 35 D N -0.466 119.968 120.400 0.056 0.000 2.084 35 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 35 D C 1.902 178.205 176.300 0.006 0.000 0.990 35 D CA 1.595 55.611 54.000 0.026 0.000 0.826 35 D CB -0.446 40.360 40.800 0.010 0.000 0.971 35 D HN 0.740 nan 8.370 nan 0.000 0.453 36 E N 0.830 121.031 120.200 0.003 0.000 2.085 36 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 36 E C 1.431 178.021 176.600 -0.016 0.000 0.994 36 E CA 1.134 57.528 56.400 -0.011 0.000 0.801 36 E CB 0.054 29.744 29.700 -0.016 0.000 0.743 36 E HN 0.310 nan 8.360 nan 0.000 0.453 37 E N -1.145 119.063 120.200 0.013 0.000 2.481 37 E HA 0.055 4.404 4.350 -0.000 0.000 0.195 37 E C 0.624 177.096 176.600 -0.213 0.000 1.047 37 E CA 0.345 56.733 56.400 -0.019 0.000 0.867 37 E CB 0.462 30.252 29.700 0.150 0.000 0.858 37 E HN 0.477 nan 8.360 nan 0.000 0.513 38 G N 1.248 109.939 108.800 -0.181 0.000 2.207 38 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 38 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 38 G C -0.541 174.109 174.900 -0.416 0.000 1.053 38 G CA -0.419 44.514 45.100 -0.278 0.000 0.764 38 G HN 0.214 nan 8.290 nan 0.000 0.495 39 Y N 0.033 120.323 120.300 -0.017 0.000 2.836 39 Y HA 0.350 4.900 4.550 -0.000 0.000 0.359 39 Y C -0.750 175.143 175.900 -0.013 0.000 1.060 39 Y CA -1.975 56.116 58.100 -0.016 0.000 1.161 39 Y CB 1.239 39.687 38.460 -0.020 0.000 1.225 39 Y HN 0.142 nan 8.280 nan 0.000 0.621 40 P HA -0.229 nan 4.420 nan 0.000 0.218 40 P C 1.275 178.608 177.300 0.056 0.000 1.149 40 P CA 1.447 64.577 63.100 0.050 0.000 0.817 40 P CB 0.633 32.344 31.700 0.017 0.000 0.785 41 E N 0.125 120.365 120.200 0.068 0.000 2.047 41 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 41 E C 2.189 178.813 176.600 0.040 0.000 0.987 41 E CA 0.896 57.325 56.400 0.048 0.000 0.799 41 E CB -0.391 29.340 29.700 0.051 0.000 0.752 41 E HN 0.167 nan 8.360 nan 0.000 0.449 42 I N 0.854 121.460 120.570 0.059 0.000 2.252 42 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 42 I C 2.588 178.719 176.117 0.025 0.000 1.102 42 I CA 0.932 62.242 61.300 0.018 0.000 1.385 42 I CB -0.331 37.659 38.000 -0.017 0.000 1.064 42 I HN 0.176 nan 8.210 nan 0.000 0.414 43 A N 0.966 123.820 122.820 0.056 0.000 1.902 43 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 43 A C 2.437 180.041 177.584 0.034 0.000 1.181 43 A CA 1.839 53.907 52.037 0.051 0.000 0.623 43 A CB -1.380 17.655 19.000 0.058 0.000 0.818 43 A HN 0.453 nan 8.150 nan 0.000 0.443 44 G N -0.268 108.549 108.800 0.028 0.000 2.422 44 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 44 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 44 G C 1.488 176.393 174.900 0.009 0.000 1.146 44 G CA 1.205 46.316 45.100 0.019 0.000 0.769 44 G HN 0.488 nan 8.290 nan 0.000 0.547 45 L N 0.363 121.586 121.223 -0.000 0.000 2.027 45 L HA 0.144 4.484 4.340 -0.000 0.000 0.206 45 L C 2.696 179.547 176.870 -0.031 0.000 1.074 45 L CA 1.310 56.139 54.840 -0.019 0.000 0.745 45 L CB -0.477 41.562 42.059 -0.033 0.000 0.898 45 L HN 0.196 nan 8.230 nan 0.000 0.433 46 L N -0.709 120.498 121.223 -0.028 0.000 2.012 46 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 46 L C 2.816 179.708 176.870 0.037 0.000 1.073 46 L CA 1.541 56.364 54.840 -0.028 0.000 0.748 46 L CB -0.472 41.606 42.059 0.032 0.000 0.891 46 L HN 0.253 nan 8.230 nan 0.000 0.431 47 R N -1.183 119.339 120.500 0.037 0.000 2.092 47 R HA -0.141 4.198 4.340 -0.000 0.000 0.231 47 R C 2.569 178.882 176.300 0.023 0.000 1.119 47 R CA 1.491 57.614 56.100 0.038 0.000 0.970 47 R CB -0.396 29.921 30.300 0.029 0.000 0.864 47 R HN 0.241 nan 8.270 nan 0.000 0.440 48 S N 0.763 116.469 115.700 0.010 0.000 2.371 48 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 48 S C 1.936 176.533 174.600 -0.005 0.000 1.029 48 S CA 0.734 58.933 58.200 -0.002 0.000 0.978 48 S CB -0.022 63.175 63.200 -0.005 0.000 0.833 48 S HN 0.184 nan 8.310 nan 0.000 0.466 49 I N 1.628 122.201 120.570 0.006 0.000 2.361 49 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 49 I C 2.693 178.858 176.117 0.081 0.000 1.133 49 I CA 0.982 62.298 61.300 0.027 0.000 1.413 49 I CB -0.503 37.497 38.000 -0.001 0.000 1.073 49 I HN 0.354 nan 8.210 nan 0.000 0.424 50 A N 0.457 123.350 122.820 0.121 0.000 1.933 50 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 50 A C 2.213 179.762 177.584 -0.057 0.000 1.175 50 A CA 1.425 53.511 52.037 0.081 0.000 0.628 50 A CB -0.400 18.646 19.000 0.077 0.000 0.814 50 A HN 0.357 nan 8.150 nan 0.000 0.444 51 E N -0.471 119.694 120.200 -0.059 0.000 2.153 51 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 51 E C 2.149 178.644 176.600 -0.173 0.000 0.988 51 E CA 1.071 57.408 56.400 -0.104 0.000 0.811 51 E CB -0.519 29.144 29.700 -0.062 0.000 0.746 51 E HN 0.612 nan 8.360 nan 0.000 0.466 52 G N 1.824 110.515 108.800 -0.181 0.000 2.402 52 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 52 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 52 G C 1.393 175.940 174.900 -0.589 0.000 1.162 52 G CA 0.360 45.256 45.100 -0.341 0.000 0.777 52 G HN 0.157 nan 8.290 nan 0.000 0.539 53 E N 0.632 120.612 120.200 -0.368 0.000 2.204 53 E HA -0.068 4.281 4.350 -0.000 0.000 0.194 53 E C 2.582 179.006 176.600 -0.294 0.000 0.989 53 E CA 1.079 57.301 56.400 -0.297 0.000 0.824 53 E CB -0.671 28.912 29.700 -0.196 0.000 0.756 53 E HN 0.330 nan 8.360 nan 0.000 0.477 54 T N 1.319 115.664 114.554 -0.347 0.000 2.737 54 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 54 T C 2.003 176.353 174.700 -0.584 0.000 1.038 54 T CA 1.403 63.180 62.100 -0.540 0.000 1.144 54 T CB -0.177 68.369 68.868 -0.536 0.000 0.866 54 T HN 0.294 nan 8.240 nan 0.000 0.434 55 A N 1.114 123.723 122.820 -0.352 0.000 1.940 55 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 55 A C 1.918 179.499 177.584 -0.005 0.000 1.176 55 A CA 1.718 53.667 52.037 -0.148 0.000 0.631 55 A CB -0.921 18.023 19.000 -0.092 0.000 0.814 55 A HN 0.706 nan 8.150 nan 0.000 0.446 56 H N -0.913 118.072 119.070 -0.143 0.000 2.326 56 H HA -0.007 4.548 4.556 -0.000 0.000 0.301 56 H C 2.600 177.789 175.328 -0.231 0.000 1.081 56 H CA 0.692 56.620 56.048 -0.200 0.000 1.334 56 H CB -0.005 29.666 29.762 -0.151 0.000 1.385 56 H HN 0.568 nan 8.280 nan 0.000 0.504 57 A N 1.145 123.997 122.820 0.053 0.000 1.877 57 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 57 A C 2.174 180.070 177.584 0.519 0.000 1.186 57 A CA 1.240 53.440 52.037 0.270 0.000 0.620 57 A CB -1.089 17.953 19.000 0.071 0.000 0.822 57 A HN 0.392 nan 8.150 nan 0.000 0.443 58 F N -0.085 119.973 119.950 0.180 0.000 2.216 58 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 58 F C 2.681 178.528 175.800 0.079 0.000 1.085 58 F CA 0.229 58.307 58.000 0.129 0.000 1.326 58 F CB -0.355 38.686 39.000 0.068 0.000 1.027 58 F HN 0.405 nan 8.300 nan 0.000 0.497 59 G N -0.506 108.435 108.800 0.235 0.000 2.422 59 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 59 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 59 G C 1.261 176.306 174.900 0.240 0.000 1.146 59 G CA 0.633 45.808 45.100 0.125 0.000 0.769 59 G HN 0.307 nan 8.290 nan 0.000 0.547 60 H N 0.407 119.673 119.070 0.327 0.000 2.353 60 H HA 0.074 4.629 4.556 -0.000 0.000 0.300 60 H C 2.723 178.182 175.328 0.219 0.000 1.090 60 H CA 0.805 57.049 56.048 0.326 0.000 1.327 60 H CB -0.454 29.510 29.762 0.336 0.000 1.383 60 H HN 0.257 nan 8.280 nan 0.000 0.508 61 L N 0.370 121.759 121.223 0.277 0.000 2.131 61 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 61 L C 2.101 178.981 176.870 0.015 0.000 1.092 61 L CA 0.956 55.819 54.840 0.038 0.000 0.759 61 L CB -0.222 41.812 42.059 -0.042 0.000 0.903 61 L HN 0.129 nan 8.230 nan 0.000 0.435 62 D N -0.010 120.395 120.400 0.009 0.000 2.097 62 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 62 D C 2.131 178.360 176.300 -0.118 0.000 0.989 62 D CA 1.429 55.359 54.000 -0.117 0.000 0.827 62 D CB -0.189 40.469 40.800 -0.237 0.000 0.966 62 D HN 0.221 nan 8.370 nan 0.000 0.456 63 F N 0.681 120.661 119.950 0.051 0.000 2.171 63 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 63 F C 2.445 178.254 175.800 0.015 0.000 1.090 63 F CA 0.433 58.458 58.000 0.041 0.000 1.293 63 F CB -0.124 38.920 39.000 0.073 0.000 1.013 63 F HN -0.078 nan 8.300 nan 0.000 0.486 64 I N -0.304 120.376 120.570 0.183 0.000 2.179 64 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 64 I C 2.652 178.780 176.117 0.018 0.000 1.088 64 I CA 1.302 62.645 61.300 0.070 0.000 1.357 64 I CB -0.397 37.606 38.000 0.004 0.000 1.051 64 I HN 0.036 nan 8.210 nan 0.000 0.409 65 R N 0.948 121.440 120.500 -0.013 0.000 2.073 65 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 65 R C 2.232 178.519 176.300 -0.021 0.000 1.134 65 R CA 1.597 57.674 56.100 -0.038 0.000 0.952 65 R CB -0.155 30.105 30.300 -0.067 0.000 0.850 65 R HN 0.393 nan 8.270 nan 0.000 0.433 66 Q N -1.071 118.720 119.800 -0.014 0.000 2.364 66 Q HA -0.048 4.291 4.340 -0.000 0.000 0.207 66 Q C 1.516 177.534 176.000 0.030 0.000 0.970 66 Q CA 1.111 56.911 55.803 -0.005 0.000 0.888 66 Q CB 0.210 28.933 28.738 -0.026 0.000 0.951 66 Q HN 0.529 nan 8.270 nan 0.000 0.469 67 G N -1.007 107.822 108.800 0.049 0.000 3.088 67 G HA2 0.273 4.232 3.960 -0.000 0.000 0.217 67 G HA3 0.273 4.232 3.960 -0.000 0.000 0.217 67 G C 0.837 175.749 174.900 0.019 0.000 1.159 67 G CA 0.162 45.291 45.100 0.049 0.000 0.760 67 G HN 0.400 nan 8.290 nan 0.000 0.550 68 G N -0.195 108.607 108.800 0.004 0.000 2.143 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 68 G C 0.406 175.297 174.900 -0.015 0.000 0.991 68 G CA 0.373 45.467 45.100 -0.010 0.000 0.689 68 G HN 0.473 nan 8.290 nan 0.000 0.522 69 L N 0.756 121.971 121.223 -0.013 0.000 2.456 69 L HA 0.608 4.948 4.340 -0.000 0.000 0.257 69 L C 1.579 178.425 176.870 -0.041 0.000 1.162 69 L CA -0.134 54.693 54.840 -0.022 0.000 0.808 69 L CB 0.753 42.804 42.059 -0.012 0.000 1.136 69 L HN 0.385 nan 8.230 nan 0.000 0.466 70 T N -3.378 111.147 114.554 -0.048 0.000 2.881 70 T HA 0.148 4.498 4.350 -0.000 0.000 0.278 70 T C -0.196 174.452 174.700 -0.087 0.000 0.982 70 T CA -0.919 61.143 62.100 -0.063 0.000 0.989 70 T CB 1.280 70.114 68.868 -0.057 0.000 1.058 70 T HN 0.475 nan 8.240 nan 0.000 0.529 71 D N 1.351 121.691 120.400 -0.100 0.000 2.434 71 D HA 0.143 4.783 4.640 -0.000 0.000 0.252 71 D C -1.478 174.758 176.300 -0.107 0.000 1.185 71 D CA -1.895 52.025 54.000 -0.134 0.000 0.886 71 D CB 1.194 41.925 40.800 -0.114 0.000 1.148 71 D HN 0.183 nan 8.370 nan 0.000 0.483 72 P HA -0.132 nan 4.420 nan 0.000 0.217 72 P C 0.671 177.985 177.300 0.023 0.000 1.148 72 P CA 1.513 64.597 63.100 -0.026 0.000 0.828 72 P CB 0.259 31.987 31.700 0.048 0.000 0.783 73 A N -1.333 121.503 122.820 0.027 0.000 2.030 73 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 73 A C 1.878 179.452 177.584 -0.017 0.000 1.164 73 A CA 1.843 53.906 52.037 0.044 0.000 0.697 73 A CB -1.033 18.025 19.000 0.097 0.000 0.827 73 A HN 0.329 nan 8.150 nan 0.000 0.457 74 T N -6.013 108.515 114.554 -0.044 0.000 3.016 74 T HA 0.225 4.575 4.350 -0.000 0.000 0.271 74 T C 0.279 174.931 174.700 -0.081 0.000 0.968 74 T CA 0.849 62.907 62.100 -0.071 0.000 0.891 74 T CB 0.271 69.105 68.868 -0.057 0.000 1.149 74 T HN 0.227 nan 8.240 nan 0.000 0.524 75 D N 1.065 121.422 120.400 -0.071 0.000 2.870 75 D HA -0.119 4.521 4.640 -0.000 0.000 0.228 75 D C -0.641 175.621 176.300 -0.064 0.000 1.147 75 D CA 0.773 54.733 54.000 -0.067 0.000 0.757 75 D CB -0.848 39.910 40.800 -0.071 0.000 1.091 75 D HN 0.412 nan 8.370 nan 0.000 0.429 76 K N 0.579 120.939 120.400 -0.066 0.000 2.203 76 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 76 K C -2.331 174.229 176.600 -0.065 0.000 0.944 76 K CA -1.721 54.529 56.287 -0.062 0.000 0.829 76 K CB 1.424 33.887 32.500 -0.062 0.000 1.125 76 K HN 0.044 nan 8.250 nan 0.000 0.430 77 P HA 0.153 nan 4.420 nan 0.000 0.269 77 P C 0.164 177.423 177.300 -0.068 0.000 1.209 77 P CA -0.027 63.038 63.100 -0.058 0.000 0.776 77 P CB 0.365 32.037 31.700 -0.046 0.000 0.876 78 I N -1.477 119.049 120.570 -0.074 0.000 3.241 78 I HA 0.378 4.548 4.170 -0.000 0.000 0.333 78 I C 1.190 177.261 176.117 -0.077 0.000 1.534 78 I CA -0.533 60.715 61.300 -0.085 0.000 0.979 78 I CB 0.316 38.250 38.000 -0.109 0.000 1.497 78 I HN 0.249 nan 8.210 nan 0.000 0.530 79 G N 1.813 110.576 108.800 -0.061 0.000 2.394 79 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.215 79 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.215 79 G C 0.824 175.692 174.900 -0.054 0.000 1.165 79 G CA 1.365 46.432 45.100 -0.054 0.000 0.784 79 G HN 0.546 nan 8.290 nan 0.000 0.535 80 T N -2.381 112.143 114.554 -0.051 0.000 2.948 80 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 80 T C 1.168 175.837 174.700 -0.052 0.000 1.019 80 T CA -0.604 61.468 62.100 -0.046 0.000 1.013 80 T CB 1.936 70.782 68.868 -0.036 0.000 1.117 80 T HN -0.044 nan 8.240 nan 0.000 0.533 81 L N 0.705 121.900 121.223 -0.046 0.000 2.046 81 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 81 L C 2.520 179.364 176.870 -0.044 0.000 1.077 81 L CA 1.859 56.672 54.840 -0.046 0.000 0.747 81 L CB -1.098 40.941 42.059 -0.033 0.000 0.896 81 L HN 0.894 nan 8.230 nan 0.000 0.432 82 E N -0.953 119.226 120.200 -0.034 0.000 2.085 82 E HA -0.275 4.074 4.350 -0.000 0.000 0.194 82 E C 2.158 178.734 176.600 -0.042 0.000 0.994 82 E CA 1.592 57.975 56.400 -0.028 0.000 0.801 82 E CB -0.138 29.551 29.700 -0.019 0.000 0.743 82 E HN 0.657 nan 8.360 nan 0.000 0.453 83 Q N -0.123 119.649 119.800 -0.047 0.000 2.124 83 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 83 Q C 2.201 178.154 176.000 -0.079 0.000 0.977 83 Q CA 1.225 56.995 55.803 -0.056 0.000 0.850 83 Q CB -0.096 28.610 28.738 -0.053 0.000 0.901 83 Q HN 0.356 nan 8.270 nan 0.000 0.429 84 M N 0.057 119.604 119.600 -0.088 0.000 2.086 84 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 84 M C 1.997 178.198 176.300 -0.165 0.000 1.067 84 M CA 1.183 56.411 55.300 -0.120 0.000 1.116 84 M CB -0.211 32.322 32.600 -0.113 0.000 1.348 84 M HN 0.199 nan 8.290 nan 0.000 0.407 85 I N 0.358 120.843 120.570 -0.142 0.000 2.286 85 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 85 I C 2.076 178.095 176.117 -0.163 0.000 1.115 85 I CA 1.660 62.850 61.300 -0.183 0.000 1.392 85 I CB -1.307 36.657 38.000 -0.060 0.000 1.065 85 I HN 0.388 nan 8.210 nan 0.000 0.418 86 E N 0.145 120.288 120.200 -0.094 0.000 2.150 86 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 86 E C 2.327 178.879 176.600 -0.080 0.000 0.985 86 E CA 1.385 57.748 56.400 -0.062 0.000 0.814 86 E CB -0.048 29.628 29.700 -0.040 0.000 0.752 86 E HN 0.310 nan 8.360 nan 0.000 0.466 87 S N 0.304 115.937 115.700 -0.111 0.000 2.368 87 S HA -0.123 4.346 4.470 -0.000 0.000 0.224 87 S C 2.099 176.618 174.600 -0.134 0.000 1.029 87 S CA 1.044 59.181 58.200 -0.106 0.000 0.988 87 S CB -0.114 63.019 63.200 -0.113 0.000 0.838 87 S HN 0.323 nan 8.310 nan 0.000 0.462 88 A N 1.579 124.241 122.820 -0.264 0.000 1.883 88 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 88 A C 2.125 179.597 177.584 -0.187 0.000 1.186 88 A CA 1.648 53.434 52.037 -0.418 0.000 0.624 88 A CB -0.861 17.425 19.000 -1.190 0.000 0.822 88 A HN 0.631 nan 8.150 nan 0.000 0.444 89 I N -0.329 120.173 120.570 -0.112 0.000 2.179 89 I HA -0.291 3.878 4.170 -0.000 0.000 0.242 89 I C 3.000 179.180 176.117 0.105 0.000 1.088 89 I CA 1.045 62.399 61.300 0.090 0.000 1.357 89 I CB -0.400 37.656 38.000 0.093 0.000 1.051 89 I HN 0.372 nan 8.210 nan 0.000 0.409 90 A N 0.995 123.840 122.820 0.040 0.000 1.883 90 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 90 A C 2.443 180.075 177.584 0.080 0.000 1.186 90 A CA 2.100 54.163 52.037 0.042 0.000 0.624 90 A CB -1.509 17.488 19.000 -0.005 0.000 0.822 90 A HN 0.465 nan 8.150 nan 0.000 0.444 91 G N -0.587 108.258 108.800 0.074 0.000 2.421 91 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 91 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 91 G C 1.394 176.415 174.900 0.201 0.000 1.171 91 G CA 0.956 46.133 45.100 0.129 0.000 0.775 91 G HN 0.497 nan 8.290 nan 0.000 0.543 92 E N 0.449 120.789 120.200 0.233 0.000 2.110 92 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 92 E C 2.751 179.577 176.600 0.378 0.000 0.988 92 E CA 1.446 58.045 56.400 0.332 0.000 0.804 92 E CB -0.700 29.255 29.700 0.425 0.000 0.745 92 E HN 0.346 nan 8.360 nan 0.000 0.458 93 T N 0.808 115.541 114.554 0.299 0.000 2.746 93 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 93 T C 1.745 176.350 174.700 -0.158 0.000 1.039 93 T CA 1.375 63.556 62.100 0.134 0.000 1.142 93 T CB -0.513 68.425 68.868 0.116 0.000 0.866 93 T HN 0.331 nan 8.240 nan 0.000 0.444 94 Y N 1.954 122.177 120.300 -0.130 0.000 2.181 94 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 94 Y C 2.347 178.111 175.900 -0.227 0.000 1.146 94 Y CA 1.562 59.545 58.100 -0.195 0.000 1.164 94 Y CB -0.146 38.230 38.460 -0.141 0.000 0.982 94 Y HN 0.270 nan 8.280 nan 0.000 0.515 95 E N -0.049 119.951 120.200 -0.334 0.000 2.077 95 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 95 E C 2.033 178.523 176.600 -0.185 0.000 0.989 95 E CA 1.526 57.678 56.400 -0.414 0.000 0.800 95 E CB -0.654 29.009 29.700 -0.061 0.000 0.746 95 E HN 0.848 nan 8.360 nan 0.000 0.452 96 W N 1.252 122.482 121.300 -0.117 0.000 2.576 96 W HA 0.021 4.681 4.660 -0.000 0.000 0.270 96 W C 1.585 178.042 176.519 -0.104 0.000 1.255 96 W CA 1.495 58.797 57.345 -0.072 0.000 1.314 96 W CB -0.549 28.890 29.460 -0.035 0.000 1.101 96 W HN -0.019 nan 8.180 nan 0.000 0.595 97 T N -1.662 112.375 114.554 -0.861 0.000 3.035 97 T HA 0.074 4.424 4.350 -0.000 0.000 0.259 97 T C 1.608 176.024 174.700 -0.473 0.000 1.078 97 T CA 1.259 62.835 62.100 -0.874 0.000 1.132 97 T CB 0.064 68.322 68.868 -1.017 0.000 0.900 97 T HN 0.297 nan 8.240 nan 0.000 0.480 98 Q N -0.945 118.557 119.800 -0.497 0.000 2.570 98 Q HA 0.419 4.759 4.340 -0.000 0.000 0.222 98 Q C 2.134 177.781 176.000 -0.588 0.000 0.769 98 Q CA -0.131 55.408 55.803 -0.440 0.000 0.934 98 Q CB 0.042 28.579 28.738 -0.334 0.000 1.309 98 Q HN 0.266 nan 8.270 nan 0.000 0.565 99 M N 0.293 119.288 119.600 -1.008 0.000 2.066 99 M HA -0.174 4.305 4.480 -0.000 0.000 0.259 99 M C 1.714 177.286 176.300 -1.213 0.000 1.074 99 M CA 1.887 56.431 55.300 -1.260 0.000 1.114 99 M CB -0.128 31.505 32.600 -1.612 0.000 1.306 99 M HN 0.243 nan 8.290 nan 0.000 0.411 100 Y N -0.668 119.186 120.300 -0.743 0.000 2.224 100 Y HA -0.148 4.401 4.550 -0.000 0.000 0.289 100 Y C -0.683 175.058 175.900 -0.266 0.000 1.146 100 Y CA 1.048 58.846 58.100 -0.502 0.000 1.182 100 Y CB -1.543 36.764 38.460 -0.255 0.000 0.983 100 Y HN 0.345 nan 8.280 nan 0.000 0.524 101 P HA -0.128 nan 4.420 nan 0.000 0.217 101 P C 1.692 178.986 177.300 -0.011 0.000 1.150 101 P CA 2.015 65.111 63.100 -0.006 0.000 0.832 101 P CB -0.226 31.450 31.700 -0.039 0.000 0.787 102 G N -1.367 107.366 108.800 -0.112 0.000 2.418 102 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 102 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 102 G C 1.477 176.455 174.900 0.130 0.000 1.158 102 G CA 0.259 45.342 45.100 -0.028 0.000 0.771 102 G HN 0.228 nan 8.290 nan 0.000 0.545 103 F N 1.403 121.233 119.950 -0.199 0.000 2.134 103 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 103 F C 3.218 179.033 175.800 0.024 0.000 1.097 103 F CA 0.410 58.217 58.000 -0.320 0.000 1.264 103 F CB 0.015 38.382 39.000 -1.055 0.000 1.001 103 F HN 0.277 nan 8.300 nan 0.000 0.479 104 A N 0.278 123.302 122.820 0.341 0.000 1.902 104 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 104 A C 2.109 179.868 177.584 0.290 0.000 1.181 104 A CA 1.869 54.169 52.037 0.439 0.000 0.623 104 A CB -0.713 18.480 19.000 0.322 0.000 0.818 104 A HN 0.333 nan 8.150 nan 0.000 0.443 105 K N -0.269 120.248 120.400 0.196 0.000 2.057 105 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 105 K C 1.764 178.456 176.600 0.154 0.000 1.049 105 K CA 1.669 58.042 56.287 0.143 0.000 0.931 105 K CB -0.269 32.288 32.500 0.095 0.000 0.714 105 K HN 0.216 nan 8.250 nan 0.000 0.440 106 V N 1.287 121.308 119.914 0.179 0.000 2.343 106 V HA -0.228 3.891 4.120 -0.000 0.000 0.247 106 V C 2.449 178.676 176.094 0.222 0.000 1.051 106 V CA 1.918 64.320 62.300 0.171 0.000 1.036 106 V CB -0.681 31.236 31.823 0.157 0.000 0.654 106 V HN 0.511 nan 8.190 nan 0.000 0.451 107 A N -0.012 122.997 122.820 0.315 0.000 1.902 107 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 107 A C 2.395 180.137 177.584 0.263 0.000 1.181 107 A CA 1.817 54.086 52.037 0.386 0.000 0.623 107 A CB -0.483 18.793 19.000 0.459 0.000 0.818 107 A HN 0.499 nan 8.150 nan 0.000 0.443 108 R N -0.361 120.256 120.500 0.195 0.000 2.081 108 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 108 R C 2.067 178.397 176.300 0.051 0.000 1.131 108 R CA 1.560 57.725 56.100 0.109 0.000 0.960 108 R CB -0.360 30.001 30.300 0.101 0.000 0.856 108 R HN 0.678 nan 8.270 nan 0.000 0.436 109 E N 0.500 120.741 120.200 0.068 0.000 2.204 109 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 109 E C 1.298 177.892 176.600 -0.010 0.000 0.990 109 E CA 0.929 57.348 56.400 0.032 0.000 0.821 109 E CB 0.067 29.798 29.700 0.052 0.000 0.750 109 E HN 0.441 nan 8.360 nan 0.000 0.477 110 E N -0.524 119.673 120.200 -0.005 0.000 2.479 110 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 110 E C 0.588 176.869 176.600 -0.531 0.000 1.049 110 E CA 0.214 56.543 56.400 -0.119 0.000 0.870 110 E CB 0.689 30.471 29.700 0.136 0.000 0.944 110 E HN 0.321 nan 8.360 nan 0.000 0.492 111 G N 1.480 110.044 108.800 -0.393 0.000 2.171 111 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.238 111 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.238 111 G C -0.213 174.330 174.900 -0.595 0.000 1.039 111 G CA -0.313 44.505 45.100 -0.469 0.000 0.759 111 G HN 0.183 nan 8.290 nan 0.000 0.501 112 F N 0.404 120.377 119.950 0.038 0.000 2.471 112 F HA 0.362 4.888 4.527 -0.001 0.000 0.318 112 F C -0.577 175.242 175.800 0.032 0.000 1.308 112 F CA -2.298 55.718 58.000 0.026 0.000 1.162 112 F CB 1.270 40.285 39.000 0.026 0.000 1.383 112 F HN -0.021 nan 8.300 nan 0.000 0.552 113 P HA -0.204 nan 4.420 nan 0.000 0.218 113 P C 1.022 178.383 177.300 0.102 0.000 1.148 113 P CA 1.638 64.801 63.100 0.104 0.000 0.822 113 P CB 0.468 32.205 31.700 0.061 0.000 0.784 114 E N -0.259 119.997 120.200 0.093 0.000 2.077 114 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 114 E C 2.149 178.769 176.600 0.033 0.000 0.989 114 E CA 1.008 57.440 56.400 0.053 0.000 0.800 114 E CB -0.414 29.301 29.700 0.025 0.000 0.746 114 E HN 0.077 nan 8.360 nan 0.000 0.452 115 V N 1.259 121.181 119.914 0.013 0.000 2.427 115 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 115 V C 2.291 178.318 176.094 -0.112 0.000 1.051 115 V CA 1.631 63.849 62.300 -0.136 0.000 1.048 115 V CB -0.632 31.079 31.823 -0.186 0.000 0.666 115 V HN 0.295 nan 8.190 nan 0.000 0.456 116 A N -0.245 122.636 122.820 0.103 0.000 1.902 116 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 116 A C 2.200 179.896 177.584 0.186 0.000 1.181 116 A CA 1.870 54.041 52.037 0.224 0.000 0.623 116 A CB -0.455 18.671 19.000 0.210 0.000 0.818 116 A HN 0.598 nan 8.150 nan 0.000 0.443 117 E N -1.269 119.010 120.200 0.133 0.000 2.110 117 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 117 E C 1.873 178.559 176.600 0.144 0.000 0.988 117 E CA 1.008 57.480 56.400 0.121 0.000 0.804 117 E CB -0.288 29.472 29.700 0.099 0.000 0.745 117 E HN 0.912 nan 8.360 nan 0.000 0.458 118 W N 0.840 122.088 121.300 -0.087 0.000 2.355 118 W HA -0.197 4.462 4.660 -0.001 0.000 0.309 118 W C 1.551 178.037 176.519 -0.056 0.000 1.206 118 W CA 1.059 58.326 57.345 -0.130 0.000 1.284 118 W CB -0.421 28.886 29.460 -0.256 0.000 1.145 118 W HN 0.026 nan 8.180 nan 0.000 0.502 119 F N 1.291 121.231 119.950 -0.016 0.000 2.171 119 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 119 F C 2.602 178.288 175.800 -0.191 0.000 1.090 119 F CA 0.992 58.906 58.000 -0.144 0.000 1.293 119 F CB -0.342 38.779 39.000 0.202 0.000 1.013 119 F HN -0.160 nan 8.300 nan 0.000 0.486 120 E N -0.093 120.177 120.200 0.117 0.000 2.106 120 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 120 E C 2.181 178.739 176.600 -0.069 0.000 0.984 120 E CA 1.388 57.815 56.400 0.045 0.000 0.806 120 E CB -0.641 29.103 29.700 0.074 0.000 0.750 120 E HN 0.304 nan 8.360 nan 0.000 0.458 121 T N 1.730 116.210 114.554 -0.124 0.000 2.708 121 T HA -0.126 4.223 4.350 -0.000 0.000 0.266 121 T C 1.904 176.404 174.700 -0.333 0.000 1.037 121 T CA 0.771 62.761 62.100 -0.183 0.000 1.146 121 T CB -0.154 68.628 68.868 -0.144 0.000 0.865 121 T HN -0.014 nan 8.240 nan 0.000 0.435 122 L N 1.094 121.975 121.223 -0.569 0.000 2.083 122 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 122 L C 2.746 179.330 176.870 -0.476 0.000 1.083 122 L CA 1.378 55.776 54.840 -0.738 0.000 0.752 122 L CB -1.171 40.082 42.059 -1.344 0.000 0.899 122 L HN 0.221 nan 8.230 nan 0.000 0.433 123 A N -0.524 122.125 122.820 -0.286 0.000 1.883 123 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 123 A C 2.465 180.034 177.584 -0.025 0.000 1.186 123 A CA 1.677 53.714 52.037 0.001 0.000 0.624 123 A CB -0.452 18.601 19.000 0.089 0.000 0.822 123 A HN 0.369 nan 8.150 nan 0.000 0.444 124 R N -0.655 119.779 120.500 -0.111 0.000 2.092 124 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 124 R C 2.471 178.624 176.300 -0.246 0.000 1.119 124 R CA 1.097 57.100 56.100 -0.161 0.000 0.970 124 R CB -0.452 29.768 30.300 -0.133 0.000 0.864 124 R HN 0.524 nan 8.270 nan 0.000 0.440 125 A N 1.513 124.161 122.820 -0.287 0.000 1.902 125 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 125 A C 1.863 179.101 177.584 -0.576 0.000 1.181 125 A CA 1.251 53.038 52.037 -0.417 0.000 0.623 125 A CB -0.168 18.573 19.000 -0.430 0.000 0.818 125 A HN 0.151 nan 8.150 nan 0.000 0.443 126 E N -0.017 119.975 120.200 -0.347 0.000 2.150 126 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 126 E C 1.863 178.394 176.600 -0.114 0.000 0.985 126 E CA 1.249 57.568 56.400 -0.135 0.000 0.814 126 E CB -0.325 29.474 29.700 0.166 0.000 0.752 126 E HN 0.763 nan 8.360 nan 0.000 0.466 127 K N 0.945 121.139 120.400 -0.343 0.000 2.057 127 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 127 K C 2.240 178.533 176.600 -0.512 0.000 1.049 127 K CA 1.373 57.111 56.287 -0.916 0.000 0.931 127 K CB 0.090 31.872 32.500 -1.196 0.000 0.714 127 K HN -0.084 nan 8.250 nan 0.000 0.440 128 S N -0.046 115.441 115.700 -0.356 0.000 2.368 128 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 128 S C 1.607 176.148 174.600 -0.099 0.000 1.030 128 S CA 1.181 59.248 58.200 -0.223 0.000 0.999 128 S CB -0.475 62.610 63.200 -0.192 0.000 0.844 128 S HN 0.486 nan 8.310 nan 0.000 0.459 129 H N 1.015 119.989 119.070 -0.160 0.000 2.319 129 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 129 H C 2.537 177.802 175.328 -0.105 0.000 1.092 129 H CA 0.899 56.834 56.048 -0.188 0.000 1.302 129 H CB -0.178 29.566 29.762 -0.031 0.000 1.373 129 H HN 0.449 nan 8.280 nan 0.000 0.497 130 A N 1.318 124.253 122.820 0.192 0.000 1.908 130 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 130 A C 2.111 179.780 177.584 0.142 0.000 1.181 130 A CA 1.883 54.077 52.037 0.262 0.000 0.627 130 A CB -0.366 18.810 19.000 0.294 0.000 0.818 130 A HN 0.506 nan 8.150 nan 0.000 0.445 131 E N -0.390 119.809 120.200 -0.002 0.000 2.106 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 131 E C 1.933 178.520 176.600 -0.022 0.000 0.984 131 E CA 0.971 57.357 56.400 -0.023 0.000 0.806 131 E CB -0.097 29.546 29.700 -0.096 0.000 0.750 131 E HN 0.365 nan 8.360 nan 0.000 0.458 132 K N 0.414 120.761 120.400 -0.089 0.000 2.057 132 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 132 K C 1.939 178.484 176.600 -0.092 0.000 1.050 132 K CA 0.985 57.181 56.287 -0.153 0.000 0.935 132 K CB -0.354 31.962 32.500 -0.307 0.000 0.715 132 K HN 0.113 nan 8.250 nan 0.000 0.439 133 F N 2.136 122.102 119.950 0.026 0.000 2.234 133 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 133 F C 2.441 178.256 175.800 0.025 0.000 1.087 133 F CA 1.015 59.029 58.000 0.024 0.000 1.340 133 F CB -0.538 38.485 39.000 0.039 0.000 1.031 133 F HN 0.130 nan 8.300 nan 0.000 0.500 134 Q N -0.201 119.725 119.800 0.209 0.000 2.167 134 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 134 Q C 1.835 177.887 176.000 0.086 0.000 0.970 134 Q CA 1.438 57.320 55.803 0.131 0.000 0.855 134 Q CB -0.456 28.347 28.738 0.109 0.000 0.911 134 Q HN 0.571 nan 8.270 nan 0.000 0.438 135 N N -0.269 118.470 118.700 0.065 0.000 2.188 135 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 135 N C 1.757 177.296 175.510 0.048 0.000 1.018 135 N CA 0.842 53.915 53.050 0.038 0.000 0.858 135 N CB 0.150 38.644 38.487 0.011 0.000 0.989 135 N HN -0.013 nan 8.380 nan 0.000 0.426 136 V N 1.303 121.262 119.914 0.076 0.000 2.358 136 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 136 V C 2.157 178.293 176.094 0.071 0.000 1.047 136 V CA 1.105 63.455 62.300 0.083 0.000 1.035 136 V CB -0.374 31.537 31.823 0.146 0.000 0.658 136 V HN 0.286 nan 8.190 nan 0.000 0.452 137 L N 0.230 121.501 121.223 0.080 0.000 2.083 137 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 137 L C 2.392 179.285 176.870 0.037 0.000 1.083 137 L CA 1.915 56.787 54.840 0.053 0.000 0.752 137 L CB -0.668 41.424 42.059 0.055 0.000 0.899 137 L HN 0.234 nan 8.230 nan 0.000 0.433 138 K N -0.929 119.494 120.400 0.039 0.000 2.148 138 K HA -0.218 4.101 4.320 -0.000 0.000 0.204 138 K C 2.035 178.647 176.600 0.021 0.000 1.050 138 K CA 1.487 57.790 56.287 0.027 0.000 0.942 138 K CB -0.211 32.304 32.500 0.026 0.000 0.724 138 K HN 0.535 nan 8.250 nan 0.000 0.446 139 Q N 1.347 121.161 119.800 0.024 0.000 2.046 139 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 139 Q C 2.182 178.191 176.000 0.015 0.000 0.975 139 Q CA 1.118 56.932 55.803 0.018 0.000 0.836 139 Q CB 0.001 28.751 28.738 0.020 0.000 0.896 139 Q HN 0.277 nan 8.270 nan 0.000 0.428 140 L N 0.381 121.615 121.223 0.018 0.000 1.994 140 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 140 L C 2.522 179.397 176.870 0.008 0.000 1.071 140 L CA 1.495 56.342 54.840 0.012 0.000 0.745 140 L CB -0.325 41.741 42.059 0.012 0.000 0.892 140 L HN 0.150 nan 8.230 nan 0.000 0.431 141 K N -0.277 120.129 120.400 0.010 0.000 2.288 141 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 141 K C 2.014 178.618 176.600 0.006 0.000 1.048 141 K CA 0.880 57.171 56.287 0.007 0.000 0.956 141 K CB -0.171 32.334 32.500 0.008 0.000 0.746 141 K HN 0.373 nan 8.250 nan 0.000 0.461 142 G N 0.971 109.776 108.800 0.008 0.000 2.430 142 G HA2 0.176 4.136 3.960 -0.000 0.000 0.216 142 G HA3 0.176 4.136 3.960 -0.000 0.000 0.216 142 G C 0.603 175.506 174.900 0.005 0.000 1.146 142 G CA 0.485 45.590 45.100 0.007 0.000 0.793 142 G HN 0.485 nan 8.290 nan 0.000 0.537 143 G N 0.000 108.803 108.800 0.005 0.000 5.446 143 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G CA 0.000 45.102 45.100 0.003 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925