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 3d3o_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNALFSSRDI LEVLQDIHXE TGETVAIATK NDIYLQYIQI IESVHALRFH DATA SEQUENCE VDENAIRPLT XSSNGWXLXS TXNDKAIDNT VRRANTITQK DGIRFEVDDX DATA SEQUENCE XARIRQVREQ GYASAEHIPF VGGGTICVLL PXTIQGQPVT XGLGGALDRI DATA SEQUENCE KQNYDRYLEL LLNGVQQLKK SD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.645 174.600 0.075 0.000 1.055 -2 S CA 0.000 58.227 58.200 0.045 0.000 1.107 -2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 -1 N N 0.435 119.183 118.700 0.081 0.000 2.232 -1 N HA 0.552 5.292 4.740 0.000 0.000 0.240 -1 N C 1.369 176.954 175.510 0.124 0.000 1.307 -1 N CA 0.657 53.791 53.050 0.141 0.000 0.859 -1 N CB 0.690 39.255 38.487 0.130 0.000 1.260 -1 N HN 0.410 nan 8.380 nan 0.000 0.501 0 A N 0.203 123.061 122.820 0.063 0.000 1.948 0 A HA -0.120 4.201 4.320 0.000 0.000 0.220 0 A C 1.756 179.349 177.584 0.015 0.000 1.177 0 A CA 1.153 53.212 52.037 0.036 0.000 0.636 0 A CB -0.442 18.566 19.000 0.014 0.000 0.815 0 A HN 0.362 nan 8.150 nan 0.000 0.449 1 L N -2.634 118.566 121.223 -0.039 0.000 2.209 1 L HA -0.015 4.325 4.340 0.000 0.000 0.207 1 L C 2.327 179.117 176.870 -0.134 0.000 1.094 1 L CA 0.583 55.348 54.840 -0.125 0.000 0.790 1 L CB -0.457 41.465 42.059 -0.228 0.000 0.932 1 L HN 0.322 nan 8.230 nan 0.000 0.447 2 F N 0.473 120.425 119.950 0.004 0.000 2.163 2 F HA -0.205 4.322 4.527 0.000 0.000 0.297 2 F C 3.045 178.848 175.800 0.005 0.000 1.094 2 F CA 1.544 59.547 58.000 0.004 0.000 1.290 2 F CB -0.842 38.160 39.000 0.004 0.000 1.017 2 F HN 0.107 nan 8.300 nan 0.000 0.483 3 S N -0.189 115.627 115.700 0.193 0.000 2.370 3 S HA -0.206 4.265 4.470 0.000 0.000 0.226 3 S C 2.077 176.720 174.600 0.071 0.000 1.033 3 S CA 1.806 60.071 58.200 0.107 0.000 1.011 3 S CB -0.917 62.330 63.200 0.078 0.000 0.852 3 S HN 0.323 nan 8.310 nan 0.000 0.457 4 S N 1.607 117.335 115.700 0.047 0.000 2.423 4 S HA 0.031 4.502 4.470 0.000 0.000 0.231 4 S C 1.905 176.518 174.600 0.022 0.000 1.014 4 S CA 0.809 59.023 58.200 0.024 0.000 0.965 4 S CB -0.490 62.712 63.200 0.003 0.000 0.785 4 S HN 0.607 nan 8.310 nan 0.000 0.495 5 R N 1.404 121.921 120.500 0.029 0.000 2.090 5 R HA -0.106 4.234 4.340 0.000 0.000 0.228 5 R C 1.130 177.459 176.300 0.048 0.000 1.110 5 R CA 1.559 57.676 56.100 0.029 0.000 0.973 5 R CB -0.290 30.028 30.300 0.029 0.000 0.869 5 R HN 0.271 nan 8.270 nan 0.000 0.440 6 D N 0.799 121.240 120.400 0.069 0.000 2.078 6 D HA -0.156 4.485 4.640 0.000 0.000 0.193 6 D C 1.994 178.318 176.300 0.040 0.000 0.990 6 D CA 1.408 55.443 54.000 0.059 0.000 0.827 6 D CB -0.339 40.500 40.800 0.065 0.000 0.975 6 D HN 0.272 nan 8.370 nan 0.000 0.451 7 I N 0.559 121.152 120.570 0.037 0.000 2.194 7 I HA -0.264 3.907 4.170 0.000 0.000 0.246 7 I C 2.369 178.499 176.117 0.021 0.000 1.093 7 I CA 0.610 61.927 61.300 0.028 0.000 1.355 7 I CB -0.218 37.798 38.000 0.027 0.000 1.046 7 I HN 0.012 nan 8.210 nan 0.000 0.413 8 L N 0.875 122.108 121.223 0.017 0.000 2.083 8 L HA -0.223 4.117 4.340 0.000 0.000 0.209 8 L C 2.402 179.278 176.870 0.011 0.000 1.083 8 L CA 1.890 56.734 54.840 0.008 0.000 0.752 8 L CB -0.735 41.324 42.059 0.000 0.000 0.899 8 L HN 0.253 nan 8.230 nan 0.000 0.433 9 E N -1.089 119.122 120.200 0.018 0.000 2.058 9 E HA -0.202 4.148 4.350 0.000 0.000 0.194 9 E C 2.080 178.692 176.600 0.020 0.000 0.997 9 E CA 1.750 58.162 56.400 0.020 0.000 0.801 9 E CB -0.027 29.689 29.700 0.026 0.000 0.746 9 E HN 0.406 nan 8.360 nan 0.000 0.450 10 V N 0.949 120.875 119.914 0.020 0.000 2.358 10 V HA -0.225 3.896 4.120 0.000 0.000 0.246 10 V C 2.359 178.464 176.094 0.018 0.000 1.047 10 V CA 1.349 63.659 62.300 0.018 0.000 1.035 10 V CB -0.399 31.435 31.823 0.018 0.000 0.658 10 V HN 0.325 nan 8.190 nan 0.000 0.452 11 L N -0.059 121.173 121.223 0.016 0.000 2.042 11 L HA -0.223 4.117 4.340 0.000 0.000 0.210 11 L C 2.462 179.349 176.870 0.028 0.000 1.076 11 L CA 1.979 56.827 54.840 0.014 0.000 0.749 11 L CB -0.695 41.365 42.059 0.002 0.000 0.893 11 L HN 0.340 nan 8.230 nan 0.000 0.432 12 Q N -1.114 118.701 119.800 0.025 0.000 2.170 12 Q HA -0.250 4.090 4.340 0.000 0.000 0.203 12 Q C 1.815 177.860 176.000 0.076 0.000 0.976 12 Q CA 1.751 57.584 55.803 0.051 0.000 0.858 12 Q CB -0.120 28.635 28.738 0.029 0.000 0.907 12 Q HN 0.666 nan 8.270 nan 0.000 0.433 13 D N 0.422 120.847 120.400 0.043 0.000 2.123 13 D HA -0.112 4.528 4.640 0.000 0.000 0.200 13 D C 1.652 177.964 176.300 0.020 0.000 0.976 13 D CA 0.827 54.844 54.000 0.028 0.000 0.831 13 D CB -0.003 40.808 40.800 0.018 0.000 0.974 13 D HN 0.150 nan 8.370 nan 0.000 0.469 14 I N -0.327 120.254 120.570 0.019 0.000 2.361 14 I HA -0.157 4.013 4.170 0.000 0.000 0.251 14 I C 1.293 177.408 176.117 -0.003 0.000 1.133 14 I CA 0.472 61.768 61.300 -0.007 0.000 1.413 14 I CB -0.411 37.578 38.000 -0.019 0.000 1.073 14 I HN 0.226 nan 8.210 nan 0.000 0.424 18 T N -2.719 111.787 114.554 -0.079 0.000 2.964 18 T HA 0.363 4.714 4.350 0.000 0.000 0.249 18 T C 1.590 176.303 174.700 0.022 0.000 1.000 18 T CA 1.442 63.514 62.100 -0.046 0.000 0.992 18 T CB 1.110 69.745 68.868 -0.389 0.000 1.087 18 T HN 0.305 nan 8.240 nan 0.000 0.489 19 G N 1.612 110.283 108.800 -0.215 0.000 2.184 19 G HA2 -0.223 3.737 3.960 0.000 0.000 0.264 19 G HA3 -0.223 3.737 3.960 0.000 0.000 0.264 19 G C -0.031 174.802 174.900 -0.112 0.000 0.975 19 G CA 0.311 45.181 45.100 -0.384 0.000 0.642 19 G HN 0.638 nan 8.290 nan 0.000 0.536 20 E N 0.911 121.142 120.200 0.052 0.000 2.371 20 E HA 0.385 4.735 4.350 0.000 0.000 0.257 20 E C 0.555 177.276 176.600 0.202 0.000 1.134 20 E CA -0.040 56.452 56.400 0.153 0.000 0.919 20 E CB 0.277 29.966 29.700 -0.017 0.000 1.025 20 E HN 0.169 nan 8.360 nan 0.000 0.438 21 T N 1.080 115.737 114.554 0.171 0.000 2.902 21 T HA 0.239 4.589 4.350 0.000 0.000 0.301 21 T C 0.235 174.973 174.700 0.064 0.000 1.012 21 T CA -0.279 61.890 62.100 0.114 0.000 1.151 21 T CB 0.003 68.933 68.868 0.102 0.000 0.946 21 T HN 0.331 nan 8.240 nan 0.000 0.542 22 V N 0.166 120.093 119.914 0.022 0.000 2.823 22 V HA 1.029 5.149 4.120 0.000 0.000 0.312 22 V C -0.477 175.600 176.094 -0.029 0.000 1.072 22 V CA -1.274 61.027 62.300 0.003 0.000 0.937 22 V CB 1.661 33.495 31.823 0.019 0.000 1.013 22 V HN 1.098 nan 8.190 nan 0.000 0.430 23 A N 4.215 127.038 122.820 0.005 0.000 2.556 23 A HA 0.923 5.244 4.320 0.000 0.000 0.294 23 A C -1.257 176.376 177.584 0.082 0.000 1.091 23 A CA -0.724 51.332 52.037 0.032 0.000 0.704 23 A CB 1.838 20.866 19.000 0.047 0.000 1.300 23 A HN 0.846 nan 8.150 nan 0.000 0.406 24 I N 0.833 121.467 120.570 0.107 0.000 2.441 24 I HA 0.721 4.891 4.170 0.000 0.000 0.295 24 I C 0.418 176.625 176.117 0.150 0.000 0.994 24 I CA -0.273 61.086 61.300 0.099 0.000 1.144 24 I CB 1.049 39.085 38.000 0.061 0.000 1.314 24 I HN 0.886 nan 8.210 nan 0.000 0.445 25 A N 4.032 126.901 122.820 0.081 0.000 2.556 25 A HA 0.864 5.185 4.320 0.000 0.000 0.294 25 A C -0.507 177.056 177.584 -0.035 0.000 1.091 25 A CA -0.499 51.535 52.037 -0.005 0.000 0.704 25 A CB 2.334 21.276 19.000 -0.097 0.000 1.300 25 A HN 0.673 nan 8.150 nan 0.000 0.406 26 T N -0.404 114.108 114.554 -0.071 0.000 2.778 26 T HA 0.584 4.934 4.350 0.000 0.000 0.293 26 T C -1.043 173.624 174.700 -0.054 0.000 1.144 26 T CA -0.511 61.564 62.100 -0.042 0.000 1.010 26 T CB 1.352 70.211 68.868 -0.014 0.000 1.325 26 T HN 0.716 nan 8.240 nan 0.000 0.515 27 K N 1.625 122.008 120.400 -0.027 0.000 2.156 27 K HA 0.534 4.854 4.320 0.000 0.000 0.271 27 K C -0.989 175.613 176.600 0.003 0.000 0.995 27 K CA -0.566 55.711 56.287 -0.018 0.000 0.890 27 K CB 0.584 33.074 32.500 -0.015 0.000 1.073 27 K HN 0.466 nan 8.250 nan 0.000 0.454 28 N N 3.850 122.569 118.700 0.032 0.000 2.617 28 N HA 0.164 4.904 4.740 0.000 0.000 0.263 28 N C -0.933 174.627 175.510 0.083 0.000 1.074 28 N CA -0.051 53.038 53.050 0.065 0.000 0.841 28 N CB 0.429 38.971 38.487 0.093 0.000 1.221 28 N HN 0.822 nan 8.380 nan 0.000 0.529 29 D N 1.382 121.789 120.400 0.012 0.000 4.578 29 D HA -0.282 4.358 4.640 0.000 0.000 0.137 29 D C 0.509 176.712 176.300 -0.162 0.000 0.706 29 D CA 2.272 56.241 54.000 -0.052 0.000 1.148 29 D CB -1.121 39.676 40.800 -0.005 0.000 0.624 29 D HN 0.522 nan 8.370 nan 0.000 0.567 30 I N -0.190 120.131 120.570 -0.414 0.000 4.009 30 I HA 0.216 4.386 4.170 0.000 0.000 0.331 30 I C -0.716 175.044 176.117 -0.594 0.000 1.462 30 I CA -0.218 60.769 61.300 -0.522 0.000 1.117 30 I CB 0.044 37.681 38.000 -0.606 0.000 1.091 30 I HN 0.126 nan 8.210 nan 0.000 0.410 31 Y N 0.684 120.966 120.300 -0.030 0.000 2.468 31 Y HA 0.493 5.043 4.550 0.000 0.000 0.342 31 Y C -0.262 175.588 175.900 -0.083 0.000 1.021 31 Y CA -1.135 56.934 58.100 -0.051 0.000 1.079 31 Y CB 1.550 39.981 38.460 -0.049 0.000 1.226 31 Y HN -0.026 nan 8.280 nan 0.000 0.460 32 L N 2.721 123.972 121.223 0.047 0.000 2.349 32 L HA 0.380 4.721 4.340 0.000 0.000 0.275 32 L C -0.488 176.274 176.870 -0.180 0.000 1.115 32 L CA 0.050 54.818 54.840 -0.121 0.000 0.820 32 L CB 0.747 42.670 42.059 -0.227 0.000 1.135 32 L HN 0.783 nan 8.230 nan 0.000 0.445 33 Q N 2.994 122.650 119.800 -0.240 0.000 2.285 33 Q HA 0.336 4.677 4.340 0.000 0.000 0.269 33 Q C -1.859 173.976 176.000 -0.276 0.000 1.030 33 Q CA -0.682 54.998 55.803 -0.205 0.000 0.788 33 Q CB 1.302 30.004 28.738 -0.060 0.000 1.266 33 Q HN 0.548 nan 8.270 nan 0.000 0.438 34 Y N 3.899 124.200 120.300 0.002 0.000 2.359 34 Y HA 0.189 4.739 4.550 0.000 0.000 0.334 34 Y C 0.852 176.751 175.900 -0.003 0.000 1.058 34 Y CA -0.093 58.005 58.100 -0.003 0.000 1.244 34 Y CB 0.704 39.161 38.460 -0.005 0.000 1.187 34 Y HN 0.683 nan 8.280 nan 0.000 0.510 35 I N 0.998 121.664 120.570 0.160 0.000 2.585 35 I HA -0.058 4.112 4.170 0.000 0.000 0.254 35 I C 0.181 176.347 176.117 0.081 0.000 1.129 35 I CA 0.731 62.085 61.300 0.089 0.000 1.455 35 I CB 0.289 38.323 38.000 0.057 0.000 1.111 35 I HN 0.510 nan 8.210 nan 0.000 0.433 36 Q N 0.501 120.359 119.800 0.096 0.000 2.443 36 Q HA 0.510 4.850 4.340 0.000 0.000 0.258 36 Q C -1.787 174.210 176.000 -0.005 0.000 0.967 36 Q CA -0.165 55.657 55.803 0.031 0.000 0.951 36 Q CB 1.631 30.375 28.738 0.010 0.000 1.459 36 Q HN 0.150 nan 8.270 nan 0.000 0.415 37 I N 4.163 124.688 120.570 -0.075 0.000 2.569 37 I HA 0.575 4.745 4.170 0.000 0.000 0.296 37 I C -0.581 175.455 176.117 -0.134 0.000 1.028 37 I CA -0.843 60.372 61.300 -0.141 0.000 1.082 37 I CB 1.982 39.843 38.000 -0.231 0.000 1.264 37 I HN 0.593 nan 8.210 nan 0.000 0.429 38 I N 4.345 124.813 120.570 -0.169 0.000 2.382 38 I HA 0.276 4.446 4.170 0.000 0.000 0.286 38 I C -0.234 175.753 176.117 -0.217 0.000 1.002 38 I CA -0.684 60.454 61.300 -0.270 0.000 1.135 38 I CB 1.575 39.276 38.000 -0.499 0.000 1.288 38 I HN 0.467 nan 8.210 nan 0.000 0.448 39 E N 4.252 124.373 120.200 -0.130 0.000 2.384 39 E HA 0.105 4.455 4.350 0.000 0.000 0.266 39 E C 0.137 176.794 176.600 0.094 0.000 1.012 39 E CA 0.327 56.719 56.400 -0.014 0.000 0.901 39 E CB 0.858 30.557 29.700 -0.002 0.000 0.967 39 E HN 0.523 nan 8.360 nan 0.000 0.435 40 S N 2.278 118.073 115.700 0.158 0.000 2.550 40 S HA -0.038 4.432 4.470 0.000 0.000 0.285 40 S C 0.919 175.591 174.600 0.120 0.000 1.326 40 S CA 0.163 58.488 58.200 0.208 0.000 1.037 40 S CB 0.270 63.593 63.200 0.205 0.000 0.838 40 S HN 0.526 nan 8.310 nan 0.000 0.519 41 V N 2.079 121.989 119.914 -0.006 0.000 3.483 41 V HA 0.407 4.527 4.120 0.000 0.000 0.301 41 V C 0.516 176.500 176.094 -0.183 0.000 1.389 41 V CA -0.394 61.846 62.300 -0.100 0.000 1.101 41 V CB -0.846 30.887 31.823 -0.151 0.000 0.971 41 V HN 0.809 nan 8.190 nan 0.000 0.434 42 H N 1.016 120.086 119.070 -0.000 0.000 2.764 42 H HA 0.468 5.024 4.556 0.001 0.000 0.341 42 H C 1.558 176.872 175.328 -0.023 0.000 1.072 42 H CA 0.616 56.659 56.048 -0.009 0.000 1.444 42 H CB 1.995 31.759 29.762 0.003 0.000 1.458 42 H HN 0.349 nan 8.280 nan 0.000 0.572 43 A N 4.018 126.891 122.820 0.088 0.000 1.940 43 A HA -0.152 4.168 4.320 0.000 0.000 0.219 43 A C 1.110 178.697 177.584 0.004 0.000 1.176 43 A CA 0.904 52.956 52.037 0.025 0.000 0.631 43 A CB -0.147 18.861 19.000 0.014 0.000 0.814 43 A HN 0.436 nan 8.150 nan 0.000 0.446 44 L N 0.615 121.848 121.223 0.016 0.000 2.262 44 L HA 0.572 4.912 4.340 0.000 0.000 0.288 44 L C 0.005 176.821 176.870 -0.089 0.000 1.035 44 L CA -0.214 54.590 54.840 -0.059 0.000 0.820 44 L CB 0.395 42.412 42.059 -0.069 0.000 1.204 44 L HN 0.567 nan 8.230 nan 0.000 0.424 45 R N 2.596 122.989 120.500 -0.179 0.000 2.741 45 R HA 0.541 4.881 4.340 0.000 0.000 0.276 45 R C -1.606 174.497 176.300 -0.328 0.000 1.028 45 R CA -0.914 55.071 56.100 -0.191 0.000 0.865 45 R CB 0.514 30.830 30.300 0.027 0.000 1.268 45 R HN 0.216 nan 8.270 nan 0.000 0.475 46 F N 0.271 120.239 119.950 0.030 0.000 2.450 46 F HA 0.429 4.956 4.527 0.000 0.000 0.328 46 F C 0.562 176.425 175.800 0.106 0.000 1.068 46 F CA -0.663 57.343 58.000 0.010 0.000 1.007 46 F CB 1.189 40.118 39.000 -0.120 0.000 1.251 46 F HN 0.516 nan 8.300 nan 0.000 0.492 47 H N -1.066 118.062 119.070 0.096 0.000 2.562 47 H HA 0.608 5.164 4.556 0.000 0.000 0.314 47 H C -0.859 174.495 175.328 0.044 0.000 1.079 47 H CA -1.316 54.763 56.048 0.052 0.000 1.349 47 H CB 0.633 30.402 29.762 0.011 0.000 1.432 47 H HN 0.290 nan 8.280 nan 0.000 0.479 48 V N 2.832 122.812 119.914 0.109 0.000 2.686 48 V HA -0.065 4.055 4.120 0.000 0.000 0.295 48 V C 0.368 176.474 176.094 0.020 0.000 1.055 48 V CA -0.019 62.313 62.300 0.054 0.000 1.050 48 V CB 1.046 32.836 31.823 -0.055 0.000 0.984 48 V HN 0.876 nan 8.190 nan 0.000 0.482 49 D N 2.298 122.726 120.400 0.046 0.000 2.274 49 D HA 0.341 4.982 4.640 0.000 0.000 0.239 49 D C 0.670 177.006 176.300 0.061 0.000 1.104 49 D CA -0.439 53.581 54.000 0.034 0.000 0.840 49 D CB 1.547 42.366 40.800 0.033 0.000 1.100 49 D HN 0.608 nan 8.370 nan 0.000 0.477 50 E N 1.934 122.161 120.200 0.044 0.000 2.385 50 E HA 0.016 4.366 4.350 0.000 0.000 0.194 50 E C 0.901 177.557 176.600 0.092 0.000 1.013 50 E CA 0.290 56.739 56.400 0.081 0.000 0.866 50 E CB 0.065 29.791 29.700 0.043 0.000 0.832 50 E HN 0.344 nan 8.360 nan 0.000 0.500 51 N N 0.938 119.668 118.700 0.051 0.000 2.446 51 N HA 0.087 4.828 4.740 0.000 0.000 0.179 51 N C 0.022 175.539 175.510 0.012 0.000 1.054 51 N CA 0.582 53.647 53.050 0.025 0.000 0.905 51 N CB -0.051 38.443 38.487 0.011 0.000 0.973 51 N HN 0.178 nan 8.380 nan 0.000 0.448 52 A N 0.733 123.574 122.820 0.035 0.000 2.561 52 A HA 0.090 4.410 4.320 0.000 0.000 0.234 52 A C 0.185 177.757 177.584 -0.020 0.000 1.055 52 A CA 0.059 52.107 52.037 0.018 0.000 0.756 52 A CB -0.280 18.750 19.000 0.049 0.000 0.986 52 A HN 0.253 nan 8.150 nan 0.000 0.505 53 I N 3.300 123.832 120.570 -0.062 0.000 2.281 53 I HA 0.208 4.378 4.170 0.000 0.000 0.293 53 I C 0.828 176.929 176.117 -0.026 0.000 1.085 53 I CA 0.148 61.367 61.300 -0.134 0.000 1.257 53 I CB 0.129 37.986 38.000 -0.239 0.000 1.430 53 I HN 0.567 nan 8.210 nan 0.000 0.489 54 R N 8.260 128.770 120.500 0.018 0.000 2.265 54 R HA 0.422 4.762 4.340 0.000 0.000 0.328 54 R C -2.515 173.871 176.300 0.143 0.000 0.969 54 R CA -1.700 54.429 56.100 0.048 0.000 0.832 54 R CB 1.742 32.030 30.300 -0.019 0.000 1.139 54 R HN 0.241 nan 8.270 nan 0.000 0.457 55 P HA 0.033 nan 4.420 nan 0.000 0.271 55 P C 0.852 178.182 177.300 0.050 0.000 1.218 55 P CA -0.126 63.042 63.100 0.114 0.000 0.780 55 P CB 0.827 32.574 31.700 0.077 0.000 0.901 56 L N 0.533 121.765 121.223 0.014 0.000 2.137 56 L HA -0.173 4.167 4.340 0.000 0.000 0.213 56 L C 1.850 178.799 176.870 0.131 0.000 1.085 56 L CA 1.824 56.684 54.840 0.033 0.000 0.760 56 L CB -1.395 40.677 42.059 0.021 0.000 0.893 56 L HN 0.545 nan 8.230 nan 0.000 0.434 60 S N 3.113 118.159 115.700 -1.088 0.000 2.355 60 S HA -0.127 4.343 4.470 0.000 0.000 0.222 60 S C 1.298 175.663 174.600 -0.392 0.000 1.031 60 S CA 1.825 59.499 58.200 -0.877 0.000 0.993 60 S CB -0.955 62.020 63.200 -0.377 0.000 0.859 60 S HN 0.763 nan 8.310 nan 0.000 0.453 61 N N 1.908 120.448 118.700 -0.268 0.000 2.060 61 N HA -0.099 4.641 4.740 0.000 0.000 0.195 61 N C 2.000 177.438 175.510 -0.121 0.000 1.028 61 N CA 1.212 54.181 53.050 -0.135 0.000 0.861 61 N CB -0.811 37.605 38.487 -0.118 0.000 1.029 61 N HN 0.616 nan 8.380 nan 0.000 0.428 62 G N 1.492 110.167 108.800 -0.208 0.000 2.514 62 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 62 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 62 G C 0.243 175.213 174.900 0.116 0.000 1.198 62 G CA 0.541 45.598 45.100 -0.071 0.000 0.780 62 G HN 0.201 nan 8.290 nan 0.000 0.565 71 D N 0.031 120.422 120.400 -0.015 0.000 2.240 71 D HA -0.033 4.607 4.640 0.000 0.000 0.206 71 D C 0.917 177.206 176.300 -0.017 0.000 0.963 71 D CA 0.873 54.863 54.000 -0.018 0.000 0.863 71 D CB 0.445 41.233 40.800 -0.019 0.000 0.973 71 D HN 0.392 nan 8.370 nan 0.000 0.501 72 K N 0.911 121.302 120.400 -0.015 0.000 2.569 72 K HA 0.110 4.431 4.320 0.000 0.000 0.193 72 K C 1.100 177.691 176.600 -0.016 0.000 1.026 72 K CA -0.050 56.228 56.287 -0.015 0.000 1.093 72 K CB 0.259 32.751 32.500 -0.013 0.000 0.849 72 K HN -0.026 nan 8.250 nan 0.000 0.509 73 A N 0.504 123.314 122.820 -0.017 0.000 1.970 73 A HA 0.066 4.386 4.320 0.000 0.000 0.204 73 A C 1.737 179.309 177.584 -0.021 0.000 1.325 73 A CA -0.087 51.939 52.037 -0.019 0.000 0.767 73 A CB 0.008 18.998 19.000 -0.017 0.000 0.949 73 A HN 0.174 nan 8.150 nan 0.000 0.481 74 I N 1.306 121.866 120.570 -0.018 0.000 2.113 74 I HA -0.231 3.940 4.170 0.000 0.000 0.238 74 I C 2.216 178.324 176.117 -0.017 0.000 1.070 74 I CA 2.412 63.702 61.300 -0.016 0.000 1.332 74 I CB -1.602 36.386 38.000 -0.020 0.000 1.044 74 I HN 0.507 nan 8.210 nan 0.000 0.402 75 D N 1.019 121.408 120.400 -0.018 0.000 2.097 75 D HA -0.258 4.382 4.640 0.000 0.000 0.195 75 D C 1.973 178.265 176.300 -0.014 0.000 0.989 75 D CA 1.715 55.706 54.000 -0.016 0.000 0.827 75 D CB -0.159 40.631 40.800 -0.017 0.000 0.966 75 D HN 0.266 nan 8.370 nan 0.000 0.456 76 N N -1.128 117.562 118.700 -0.017 0.000 2.166 76 N HA -0.125 4.615 4.740 0.000 0.000 0.186 76 N C 1.497 176.993 175.510 -0.024 0.000 1.019 76 N CA 1.757 54.796 53.050 -0.019 0.000 0.856 76 N CB -0.232 38.243 38.487 -0.021 0.000 0.993 76 N HN 0.088 nan 8.380 nan 0.000 0.426 77 T N -0.579 113.958 114.554 -0.028 0.000 2.737 77 T HA -0.116 4.234 4.350 0.000 0.000 0.269 77 T C 1.816 176.509 174.700 -0.013 0.000 1.040 77 T CA 1.343 63.421 62.100 -0.035 0.000 1.142 77 T CB -0.347 68.500 68.868 -0.035 0.000 0.861 77 T HN 0.056 nan 8.240 nan 0.000 0.456 78 V N 1.847 121.763 119.914 0.004 0.000 2.515 78 V HA -0.134 3.987 4.120 0.000 0.000 0.250 78 V C 2.579 178.683 176.094 0.016 0.000 1.058 78 V CA 1.671 63.987 62.300 0.026 0.000 1.064 78 V CB -0.678 31.163 31.823 0.030 0.000 0.675 78 V HN 0.460 nan 8.190 nan 0.000 0.461 79 R N 0.450 120.950 120.500 0.001 0.000 2.080 79 R HA -0.062 4.278 4.340 0.000 0.000 0.222 79 R C 2.414 178.709 176.300 -0.008 0.000 1.107 79 R CA 0.813 56.911 56.100 -0.003 0.000 0.980 79 R CB -0.288 30.009 30.300 -0.005 0.000 0.879 79 R HN 0.334 nan 8.270 nan 0.000 0.439 80 R N 0.755 121.246 120.500 -0.015 0.000 2.133 80 R HA -0.140 4.200 4.340 0.000 0.000 0.247 80 R C 2.223 178.515 176.300 -0.012 0.000 1.151 80 R CA 1.693 57.780 56.100 -0.021 0.000 0.971 80 R CB -0.681 29.589 30.300 -0.049 0.000 0.866 80 R HN 0.378 nan 8.270 nan 0.000 0.447 81 A N 1.143 123.958 122.820 -0.009 0.000 1.929 81 A HA -0.120 4.200 4.320 0.000 0.000 0.216 81 A C 1.916 179.494 177.584 -0.010 0.000 1.176 81 A CA 1.262 53.301 52.037 0.004 0.000 0.628 81 A CB -0.530 18.486 19.000 0.027 0.000 0.816 81 A HN 0.413 nan 8.150 nan 0.000 0.444 82 N N -0.184 118.506 118.700 -0.016 0.000 2.039 82 N HA -0.157 4.583 4.740 0.000 0.000 0.193 82 N C 1.917 177.407 175.510 -0.034 0.000 1.044 82 N CA 2.281 55.309 53.050 -0.038 0.000 0.847 82 N CB -0.307 38.163 38.487 -0.028 0.000 1.030 82 N HN 0.615 nan 8.380 nan 0.000 0.422 83 T N -0.163 114.380 114.554 -0.018 0.000 2.849 83 T HA -0.083 4.267 4.350 0.000 0.000 0.270 83 T C 1.888 176.582 174.700 -0.010 0.000 1.066 83 T CA 0.775 62.867 62.100 -0.014 0.000 1.130 83 T CB -0.538 68.326 68.868 -0.006 0.000 0.864 83 T HN 0.175 nan 8.240 nan 0.000 0.481 84 I N 2.343 122.911 120.570 -0.003 0.000 2.142 84 I HA -0.165 4.006 4.170 0.000 0.000 0.240 84 I C 2.995 179.104 176.117 -0.013 0.000 1.078 84 I CA 1.899 63.202 61.300 0.004 0.000 1.343 84 I CB -0.572 37.445 38.000 0.029 0.000 1.046 84 I HN 0.495 nan 8.210 nan 0.000 0.405 85 T N -3.090 111.443 114.554 -0.035 0.000 3.044 85 T HA 0.030 4.381 4.350 0.000 0.000 0.250 85 T C 1.607 176.258 174.700 -0.082 0.000 1.081 85 T CA 0.024 62.086 62.100 -0.063 0.000 1.040 85 T CB 0.044 68.853 68.868 -0.097 0.000 0.962 85 T HN 0.298 nan 8.240 nan 0.000 0.506 86 Q N 0.812 120.570 119.800 -0.070 0.000 2.291 86 Q HA 0.006 4.347 4.340 0.000 0.000 0.206 86 Q C 1.675 177.647 176.000 -0.047 0.000 0.976 86 Q CA 0.722 56.485 55.803 -0.067 0.000 0.875 86 Q CB -0.046 28.662 28.738 -0.049 0.000 0.927 86 Q HN 0.328 nan 8.270 nan 0.000 0.450 87 K N 0.675 121.054 120.400 -0.035 0.000 2.574 87 K HA -0.076 4.244 4.320 0.000 0.000 0.193 87 K C 0.088 176.675 176.600 -0.022 0.000 1.035 87 K CA 0.731 57.005 56.287 -0.022 0.000 0.982 87 K CB 0.276 32.768 32.500 -0.014 0.000 0.795 87 K HN 0.218 nan 8.250 nan 0.000 0.491 88 D N -0.704 119.675 120.400 -0.035 0.000 2.433 88 D HA 0.114 4.755 4.640 0.000 0.000 0.211 88 D C 1.013 177.291 176.300 -0.037 0.000 1.114 88 D CA 0.388 54.370 54.000 -0.030 0.000 0.837 88 D CB 0.882 41.661 40.800 -0.035 0.000 0.984 88 D HN 0.247 nan 8.370 nan 0.000 0.505 89 G N 1.322 110.095 108.800 -0.045 0.000 2.179 89 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 89 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 89 G C 0.312 175.161 174.900 -0.085 0.000 0.977 89 G CA -0.146 44.926 45.100 -0.046 0.000 0.641 89 G HN 0.391 nan 8.290 nan 0.000 0.533 90 I N 1.319 121.799 120.570 -0.149 0.000 2.297 90 I HA 0.511 4.682 4.170 0.000 0.000 0.291 90 I C 0.336 176.219 176.117 -0.390 0.000 1.033 90 I CA -0.767 60.349 61.300 -0.307 0.000 1.253 90 I CB 0.579 38.365 38.000 -0.356 0.000 1.396 90 I HN 0.033 nan 8.210 nan 0.000 0.476 91 R N 7.732 128.007 120.500 -0.375 0.000 2.545 91 R HA 0.288 4.628 4.340 0.000 0.000 0.289 91 R C -1.980 174.271 176.300 -0.080 0.000 1.327 91 R CA -0.547 55.421 56.100 -0.220 0.000 1.040 91 R CB 0.668 30.918 30.300 -0.084 0.000 1.176 91 R HN 0.266 nan 8.270 nan 0.000 0.518 92 F N 2.644 122.598 119.950 0.007 0.000 2.391 92 F HA 0.342 4.870 4.527 0.000 0.000 0.359 92 F C 1.181 176.966 175.800 -0.026 0.000 1.122 92 F CA -0.894 57.100 58.000 -0.010 0.000 1.120 92 F CB 0.887 39.883 39.000 -0.007 0.000 1.142 92 F HN 0.154 nan 8.300 nan 0.000 0.483 93 E N 2.331 122.630 120.200 0.164 0.000 2.413 93 E HA 0.045 4.395 4.350 0.000 0.000 0.263 93 E C 1.063 177.681 176.600 0.029 0.000 1.015 93 E CA 0.063 56.502 56.400 0.065 0.000 0.916 93 E CB 1.502 31.223 29.700 0.034 0.000 0.947 93 E HN 0.408 nan 8.360 nan 0.000 0.440 94 V N 3.744 123.664 119.914 0.011 0.000 2.231 94 V HA -0.358 3.762 4.120 0.000 0.000 0.239 94 V C 1.649 177.719 176.094 -0.040 0.000 1.035 94 V CA 2.533 64.827 62.300 -0.010 0.000 0.989 94 V CB -0.824 30.994 31.823 -0.009 0.000 0.636 94 V HN 0.744 nan 8.190 nan 0.000 0.457 95 D N -0.079 120.296 120.400 -0.040 0.000 2.280 95 D HA -0.156 4.484 4.640 0.000 0.000 0.206 95 D C 0.782 177.034 176.300 -0.081 0.000 0.988 95 D CA 1.048 55.015 54.000 -0.055 0.000 0.886 95 D CB -0.677 40.097 40.800 -0.043 0.000 0.914 95 D HN 0.580 nan 8.370 nan 0.000 0.473 100 R N 1.343 121.737 120.500 -0.176 0.000 2.096 100 R HA 0.071 4.411 4.340 0.000 0.000 0.235 100 R C 1.607 177.808 176.300 -0.165 0.000 1.127 100 R CA 2.179 58.145 56.100 -0.223 0.000 0.968 100 R CB -0.795 29.256 30.300 -0.415 0.000 0.861 100 R HN 0.658 nan 8.270 nan 0.000 0.440 101 I N -0.174 120.309 120.570 -0.146 0.000 2.233 101 I HA -0.237 3.933 4.170 0.000 0.000 0.243 101 I C 2.276 178.359 176.117 -0.056 0.000 1.093 101 I CA 1.151 62.403 61.300 -0.079 0.000 1.380 101 I CB -0.292 37.668 38.000 -0.067 0.000 1.067 101 I HN 0.164 nan 8.210 nan 0.000 0.413 102 R N 0.776 121.238 120.500 -0.063 0.000 2.082 102 R HA -0.262 4.079 4.340 0.000 0.000 0.234 102 R C 2.344 178.608 176.300 -0.060 0.000 1.136 102 R CA 2.063 58.131 56.100 -0.053 0.000 0.935 102 R CB -0.731 29.538 30.300 -0.052 0.000 0.842 102 R HN 0.491 nan 8.270 nan 0.000 0.430 103 Q N 1.090 120.847 119.800 -0.071 0.000 2.152 103 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 103 Q C 1.964 177.897 176.000 -0.110 0.000 0.985 103 Q CA 1.948 57.701 55.803 -0.083 0.000 0.863 103 Q CB -0.148 28.543 28.738 -0.078 0.000 0.904 103 Q HN 0.225 nan 8.270 nan 0.000 0.422 104 V N 1.471 121.335 119.914 -0.083 0.000 2.307 104 V HA -0.263 3.857 4.120 0.000 0.000 0.245 104 V C 2.727 178.771 176.094 -0.084 0.000 1.045 104 V CA 2.234 64.490 62.300 -0.072 0.000 1.024 104 V CB -0.773 31.067 31.823 0.027 0.000 0.651 104 V HN 0.489 nan 8.190 nan 0.000 0.449 105 R N -0.032 120.437 120.500 -0.051 0.000 2.081 105 R HA -0.204 4.136 4.340 0.000 0.000 0.235 105 R C 2.286 178.552 176.300 -0.058 0.000 1.131 105 R CA 2.046 58.122 56.100 -0.040 0.000 0.960 105 R CB -0.350 29.935 30.300 -0.025 0.000 0.856 105 R HN 0.566 nan 8.270 nan 0.000 0.436 106 E N 0.394 120.550 120.200 -0.073 0.000 2.058 106 E HA -0.249 4.102 4.350 0.000 0.000 0.194 106 E C 2.021 178.561 176.600 -0.100 0.000 0.997 106 E CA 1.942 58.300 56.400 -0.071 0.000 0.801 106 E CB 0.036 29.695 29.700 -0.068 0.000 0.746 106 E HN 0.670 nan 8.360 nan 0.000 0.450 107 Q N -1.257 118.423 119.800 -0.200 0.000 2.389 107 Q HA 0.054 4.394 4.340 0.000 0.000 0.204 107 Q C 1.386 177.238 176.000 -0.247 0.000 0.944 107 Q CA 0.946 56.555 55.803 -0.323 0.000 0.908 107 Q CB 0.546 28.852 28.738 -0.720 0.000 1.002 107 Q HN 0.287 nan 8.270 nan 0.000 0.493 108 G N 0.932 109.635 108.800 -0.162 0.000 2.199 108 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 108 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 108 G C -0.044 174.907 174.900 0.085 0.000 0.982 108 G CA 0.628 45.722 45.100 -0.009 0.000 0.632 108 G HN 0.627 nan 8.290 nan 0.000 0.529 109 Y N -1.878 118.456 120.300 0.057 0.000 2.638 109 Y HA 0.888 5.438 4.550 0.000 0.000 0.339 109 Y C -0.120 175.842 175.900 0.102 0.000 1.084 109 Y CA -1.445 56.697 58.100 0.070 0.000 1.068 109 Y CB 1.063 39.561 38.460 0.063 0.000 1.294 109 Y HN 1.050 nan 8.280 nan 0.000 0.480 110 A N 1.095 124.128 122.820 0.355 0.000 2.587 110 A HA 0.904 5.225 4.320 0.000 0.000 0.293 110 A C -1.011 176.755 177.584 0.304 0.000 1.087 110 A CA -0.129 52.092 52.037 0.306 0.000 0.692 110 A CB 1.432 20.587 19.000 0.259 0.000 1.291 110 A HN 1.701 nan 8.150 nan 0.000 0.407 111 S N -0.592 115.287 115.700 0.299 0.000 2.588 111 S HA 0.963 5.433 4.470 0.000 0.000 0.269 111 S C -0.747 173.976 174.600 0.206 0.000 1.157 111 S CA -0.070 58.270 58.200 0.233 0.000 0.824 111 S CB 1.316 64.716 63.200 0.333 0.000 1.126 111 S HN 2.635 nan 8.310 nan 0.000 0.464 112 A N 0.949 123.836 122.820 0.112 0.000 2.594 112 A HA 0.743 5.064 4.320 0.000 0.000 0.296 112 A C -1.259 176.341 177.584 0.027 0.000 1.061 112 A CA -0.716 51.377 52.037 0.094 0.000 0.689 112 A CB 1.295 20.250 19.000 -0.076 0.000 1.280 112 A HN 1.134 nan 8.150 nan 0.000 0.406 113 E N 1.089 121.302 120.200 0.022 0.000 2.212 113 E HA 0.632 4.983 4.350 0.000 0.000 0.268 113 E C -0.452 176.116 176.600 -0.053 0.000 0.902 113 E CA -0.844 55.482 56.400 -0.122 0.000 0.779 113 E CB 0.850 30.413 29.700 -0.227 0.000 1.172 113 E HN 0.727 nan 8.360 nan 0.000 0.409 114 H N 0.066 119.198 119.070 0.104 0.000 3.179 114 H HA -0.207 4.349 4.556 0.001 0.000 0.250 114 H C -0.386 174.986 175.328 0.074 0.000 1.142 114 H CA 1.338 57.454 56.048 0.113 0.000 1.165 114 H CB -1.490 28.345 29.762 0.121 0.000 1.253 114 H HN 0.659 nan 8.280 nan 0.000 0.325 115 I N 1.386 122.007 120.570 0.084 0.000 2.548 115 I HA 0.256 4.426 4.170 0.000 0.000 0.287 115 I C -1.812 174.192 176.117 -0.190 0.000 1.103 115 I CA -1.986 59.315 61.300 0.001 0.000 1.049 115 I CB 2.098 40.188 38.000 0.150 0.000 1.232 115 I HN -0.295 nan 8.210 nan 0.000 0.429 116 P HA 0.097 nan 4.420 nan 0.000 0.231 116 P C -0.320 176.670 177.300 -0.516 0.000 1.168 116 P CA 0.720 63.530 63.100 -0.483 0.000 0.779 116 P CB 0.002 31.240 31.700 -0.771 0.000 0.844 117 F N 0.005 119.882 119.950 -0.122 0.000 2.427 117 F HA 0.238 4.766 4.527 0.000 0.000 0.346 117 F C 0.645 176.508 175.800 0.106 0.000 1.120 117 F CA -1.728 56.215 58.000 -0.095 0.000 1.033 117 F CB 0.974 39.711 39.000 -0.437 0.000 1.126 117 F HN -0.419 nan 8.300 nan 0.000 0.462 118 V N 3.334 123.496 119.914 0.414 0.000 2.584 118 V HA 0.263 4.383 4.120 0.000 0.000 0.303 118 V C 1.081 177.486 176.094 0.517 0.000 1.035 118 V CA 1.475 64.046 62.300 0.452 0.000 1.172 118 V CB 0.026 32.010 31.823 0.269 0.000 0.896 118 V HN 1.129 nan 8.190 nan 0.000 0.486 119 G N 3.525 112.673 108.800 0.581 0.000 2.175 119 G HA2 -0.137 3.824 3.960 0.000 0.000 0.244 119 G HA3 -0.137 3.824 3.960 0.000 0.000 0.244 119 G C 0.463 175.594 174.900 0.384 0.000 0.982 119 G CA -0.112 45.221 45.100 0.388 0.000 0.641 119 G HN 1.376 nan 8.290 nan 0.000 0.527 120 G N -0.431 108.630 108.800 0.436 0.000 2.437 120 G HA2 0.770 4.730 3.960 0.000 0.000 0.319 120 G HA3 0.770 4.730 3.960 0.000 0.000 0.319 120 G C 0.108 175.073 174.900 0.108 0.000 1.158 120 G CA 0.096 45.429 45.100 0.389 0.000 0.899 120 G HN 1.325 nan 8.290 nan 0.000 0.502 121 G N -0.564 108.316 108.800 0.134 0.000 2.638 121 G HA2 0.703 4.663 3.960 0.000 0.000 0.302 121 G HA3 0.703 4.663 3.960 0.000 0.000 0.302 121 G C -0.480 174.474 174.900 0.091 0.000 1.365 121 G CA -0.088 45.053 45.100 0.068 0.000 0.987 121 G HN 1.021 nan 8.290 nan 0.000 0.495 122 T N -1.387 113.202 114.554 0.058 0.000 2.906 122 T HA 0.816 5.166 4.350 0.000 0.000 0.295 122 T C -0.664 174.092 174.700 0.094 0.000 1.075 122 T CA -0.786 61.348 62.100 0.056 0.000 1.005 122 T CB 1.881 70.738 68.868 -0.019 0.000 1.136 122 T HN 0.554 nan 8.240 nan 0.000 0.498 123 I N 0.802 121.428 120.570 0.093 0.000 2.692 123 I HA 0.643 4.813 4.170 0.000 0.000 0.293 123 I C -0.424 175.737 176.117 0.073 0.000 1.200 123 I CA -0.969 60.402 61.300 0.119 0.000 1.036 123 I CB 2.313 40.388 38.000 0.126 0.000 1.258 123 I HN 1.208 nan 8.210 nan 0.000 0.421 124 C N 3.451 122.809 119.300 0.097 0.000 3.173 124 C HA 0.920 5.380 4.460 0.000 0.000 0.310 124 C C -0.581 174.484 174.990 0.125 0.000 1.306 124 C CA -0.715 58.351 59.018 0.080 0.000 1.426 124 C CB 1.037 28.807 27.740 0.050 0.000 1.800 124 C HN 0.708 nan 8.230 nan 0.000 0.470 125 V N 0.358 120.329 119.914 0.096 0.000 2.864 125 V HA 0.787 4.907 4.120 0.000 0.000 0.314 125 V C -0.506 175.637 176.094 0.082 0.000 1.073 125 V CA -0.706 61.664 62.300 0.116 0.000 0.956 125 V CB 1.426 33.305 31.823 0.094 0.000 1.023 125 V HN 1.149 nan 8.190 nan 0.000 0.435 126 L N 3.601 124.873 121.223 0.082 0.000 2.331 126 L HA 0.486 4.827 4.340 0.000 0.000 0.278 126 L C -0.169 176.729 176.870 0.048 0.000 1.106 126 L CA 0.184 55.058 54.840 0.056 0.000 0.824 126 L CB 0.400 42.488 42.059 0.048 0.000 1.142 126 L HN 0.695 nan 8.230 nan 0.000 0.443 127 L N 6.707 127.953 121.223 0.038 0.000 2.436 127 L HA 0.429 4.769 4.340 0.000 0.000 0.265 127 L C -1.674 175.213 176.870 0.029 0.000 1.168 127 L CA -1.718 53.142 54.840 0.034 0.000 0.815 127 L CB 0.485 42.562 42.059 0.030 0.000 1.109 127 L HN 0.617 nan 8.230 nan 0.000 0.462 131 I N -1.219 119.361 120.570 0.016 0.000 2.534 131 I HA 0.693 4.863 4.170 0.000 0.000 0.288 131 I C 0.204 176.329 176.117 0.014 0.000 1.077 131 I CA -0.710 60.600 61.300 0.017 0.000 1.051 131 I CB 1.938 39.949 38.000 0.019 0.000 1.234 131 I HN 0.948 nan 8.210 nan 0.000 0.425 132 Q N 4.192 124.000 119.800 0.014 0.000 2.453 132 Q HA -0.190 4.150 4.340 0.000 0.000 0.294 132 Q C 1.221 177.227 176.000 0.010 0.000 1.295 132 Q CA 0.985 56.795 55.803 0.012 0.000 0.853 132 Q CB -1.711 27.034 28.738 0.012 0.000 1.193 132 Q HN 1.752 nan 8.270 nan 0.000 0.461 133 G N -1.253 107.553 108.800 0.010 0.000 2.196 133 G HA2 -0.338 3.623 3.960 0.000 0.000 0.268 133 G HA3 -0.338 3.623 3.960 0.000 0.000 0.268 133 G C 0.006 174.910 174.900 0.007 0.000 0.975 133 G CA 0.730 45.835 45.100 0.008 0.000 0.648 133 G HN 0.314 nan 8.290 nan 0.000 0.538 134 Q N 0.350 120.155 119.800 0.008 0.000 2.309 134 Q HA 0.478 4.818 4.340 0.000 0.000 0.264 134 Q C -2.387 173.617 176.000 0.007 0.000 1.008 134 Q CA -1.915 53.892 55.803 0.006 0.000 0.853 134 Q CB 2.311 31.052 28.738 0.005 0.000 1.314 134 Q HN 0.228 nan 8.270 nan 0.000 0.448 135 P HA 0.130 nan 4.420 nan 0.000 0.272 135 P C -0.755 176.550 177.300 0.008 0.000 1.223 135 P CA -0.243 62.863 63.100 0.009 0.000 0.784 135 P CB 0.834 32.540 31.700 0.009 0.000 0.923 136 V N 1.884 121.806 119.914 0.013 0.000 2.686 136 V HA 0.639 4.760 4.120 0.000 0.000 0.306 136 V C -0.333 175.774 176.094 0.022 0.000 1.065 136 V CA -0.212 62.097 62.300 0.015 0.000 0.894 136 V CB 1.932 33.766 31.823 0.019 0.000 1.004 136 V HN 0.850 nan 8.190 nan 0.000 0.424 140 L N -1.504 119.722 121.223 0.005 0.000 2.376 140 L HA 1.091 5.431 4.340 0.000 0.000 0.258 140 L C 0.121 177.010 176.870 0.030 0.000 1.013 140 L CA -0.803 54.032 54.840 -0.008 0.000 0.822 140 L CB 1.829 43.830 42.059 -0.097 0.000 1.388 140 L HN 1.449 nan 8.230 nan 0.000 0.413 141 G N -1.508 107.328 108.800 0.060 0.000 2.704 141 G HA2 0.846 4.806 3.960 0.000 0.000 0.293 141 G HA3 0.846 4.806 3.960 0.000 0.000 0.293 141 G C -0.980 174.030 174.900 0.183 0.000 1.421 141 G CA -0.239 44.930 45.100 0.115 0.000 0.870 141 G HN 1.274 nan 8.290 nan 0.000 0.492 142 G N -1.274 107.684 108.800 0.264 0.000 2.325 142 G HA2 0.654 4.614 3.960 0.000 0.000 0.295 142 G HA3 0.654 4.614 3.960 0.000 0.000 0.295 142 G C -0.448 174.643 174.900 0.317 0.000 1.274 142 G CA 0.322 45.596 45.100 0.290 0.000 0.857 142 G HN 1.827 nan 8.290 nan 0.000 0.499 143 A N -0.379 122.519 122.820 0.130 0.000 2.511 143 A HA 0.462 4.782 4.320 0.000 0.000 0.242 143 A C 1.629 179.269 177.584 0.093 0.000 1.069 143 A CA 0.477 52.555 52.037 0.068 0.000 0.763 143 A CB 0.473 19.440 19.000 -0.055 0.000 1.001 143 A HN 1.726 nan 8.150 nan 0.000 0.498 144 L N 1.807 123.092 121.223 0.105 0.000 2.042 144 L HA -0.169 4.172 4.340 0.000 0.000 0.210 144 L C 1.682 178.567 176.870 0.025 0.000 1.076 144 L CA 2.529 57.399 54.840 0.050 0.000 0.749 144 L CB -0.584 41.459 42.059 -0.026 0.000 0.893 144 L HN 0.793 nan 8.230 nan 0.000 0.432 145 D N -0.695 119.716 120.400 0.017 0.000 2.117 145 D HA -0.235 4.405 4.640 0.000 0.000 0.197 145 D C 2.240 178.529 176.300 -0.018 0.000 0.987 145 D CA 1.402 55.402 54.000 -0.000 0.000 0.829 145 D CB -0.104 40.694 40.800 -0.003 0.000 0.961 145 D HN 0.411 nan 8.370 nan 0.000 0.460 146 R N 0.347 120.833 120.500 -0.024 0.000 2.115 146 R HA -0.069 4.271 4.340 0.000 0.000 0.226 146 R C 2.127 178.411 176.300 -0.026 0.000 1.100 146 R CA 0.474 56.543 56.100 -0.052 0.000 0.980 146 R CB 0.066 30.305 30.300 -0.101 0.000 0.875 146 R HN 0.043 nan 8.270 nan 0.000 0.445 147 I N 1.284 121.888 120.570 0.058 0.000 2.252 147 I HA -0.205 3.965 4.170 0.000 0.000 0.245 147 I C 2.034 178.189 176.117 0.064 0.000 1.102 147 I CA 1.404 62.782 61.300 0.130 0.000 1.385 147 I CB -0.958 37.155 38.000 0.188 0.000 1.064 147 I HN 0.157 nan 8.210 nan 0.000 0.414 148 K N 0.474 120.892 120.400 0.029 0.000 2.032 148 K HA -0.256 4.064 4.320 0.000 0.000 0.209 148 K C 2.118 178.709 176.600 -0.014 0.000 1.048 148 K CA 1.752 58.043 56.287 0.006 0.000 0.927 148 K CB -0.223 32.265 32.500 -0.020 0.000 0.712 148 K HN 0.342 nan 8.250 nan 0.000 0.441 149 Q N 0.504 120.268 119.800 -0.060 0.000 2.170 149 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 149 Q C 0.732 176.635 176.000 -0.162 0.000 0.976 149 Q CA 1.312 57.062 55.803 -0.087 0.000 0.858 149 Q CB 0.230 28.918 28.738 -0.082 0.000 0.907 149 Q HN 0.209 nan 8.270 nan 0.000 0.433 150 N N -0.467 118.041 118.700 -0.319 0.000 2.214 150 N HA -0.017 4.724 4.740 0.000 0.000 0.214 150 N C 0.351 175.543 175.510 -0.530 0.000 1.132 150 N CA -0.055 52.623 53.050 -0.619 0.000 0.856 150 N CB 0.161 37.832 38.487 -1.359 0.000 1.020 150 N HN 0.293 nan 8.380 nan 0.000 0.509 151 Y N 2.516 122.643 120.300 -0.289 0.000 2.069 151 Y HA -0.300 4.250 4.550 0.001 0.000 0.278 151 Y C 1.684 177.534 175.900 -0.084 0.000 1.175 151 Y CA 1.966 59.992 58.100 -0.123 0.000 1.134 151 Y CB -0.044 38.377 38.460 -0.066 0.000 0.965 151 Y HN 0.025 nan 8.280 nan 0.000 0.498 152 D N -0.336 119.975 120.400 -0.147 0.000 2.084 152 D HA -0.202 4.438 4.640 0.000 0.000 0.194 152 D C 2.334 178.522 176.300 -0.186 0.000 0.990 152 D CA 1.634 55.517 54.000 -0.195 0.000 0.826 152 D CB -0.531 40.244 40.800 -0.042 0.000 0.971 152 D HN 0.379 nan 8.370 nan 0.000 0.453 153 R N -0.251 120.176 120.500 -0.122 0.000 2.083 153 R HA -0.200 4.141 4.340 0.000 0.000 0.237 153 R C 2.348 178.682 176.300 0.056 0.000 1.137 153 R CA 1.254 57.329 56.100 -0.042 0.000 0.951 153 R CB -0.254 30.030 30.300 -0.027 0.000 0.851 153 R HN 0.165 nan 8.270 nan 0.000 0.434 154 Y N 0.620 120.831 120.300 -0.148 0.000 2.114 154 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 154 Y C 2.162 177.929 175.900 -0.221 0.000 1.143 154 Y CA 0.956 58.969 58.100 -0.145 0.000 1.135 154 Y CB -1.038 37.351 38.460 -0.118 0.000 0.980 154 Y HN 0.148 nan 8.280 nan 0.000 0.499 155 L N 0.673 121.761 121.223 -0.226 0.000 2.012 155 L HA -0.215 4.126 4.340 0.000 0.000 0.210 155 L C 2.279 179.006 176.870 -0.238 0.000 1.073 155 L CA 2.186 56.803 54.840 -0.372 0.000 0.748 155 L CB -0.975 40.629 42.059 -0.758 0.000 0.891 155 L HN 0.292 nan 8.230 nan 0.000 0.431 156 E N -0.554 119.536 120.200 -0.184 0.000 2.070 156 E HA -0.272 4.078 4.350 0.000 0.000 0.197 156 E C 2.227 178.791 176.600 -0.059 0.000 1.004 156 E CA 2.046 58.384 56.400 -0.104 0.000 0.805 156 E CB -0.290 29.367 29.700 -0.071 0.000 0.744 156 E HN 0.621 nan 8.360 nan 0.000 0.451 157 L N 0.403 121.604 121.223 -0.037 0.000 2.017 157 L HA -0.226 4.115 4.340 0.000 0.000 0.208 157 L C 2.626 179.479 176.870 -0.029 0.000 1.073 157 L CA 0.932 55.761 54.840 -0.020 0.000 0.745 157 L CB -0.395 41.661 42.059 -0.006 0.000 0.894 157 L HN 0.263 nan 8.230 nan 0.000 0.432 158 L N -0.614 120.582 121.223 -0.045 0.000 2.017 158 L HA -0.251 4.089 4.340 0.000 0.000 0.208 158 L C 2.482 179.341 176.870 -0.017 0.000 1.073 158 L CA 1.398 56.218 54.840 -0.033 0.000 0.745 158 L CB -0.424 41.609 42.059 -0.043 0.000 0.894 158 L HN 0.269 nan 8.230 nan 0.000 0.432 159 L N -0.523 120.681 121.223 -0.033 0.000 2.217 159 L HA -0.166 4.174 4.340 0.000 0.000 0.211 159 L C 2.219 179.091 176.870 0.004 0.000 1.107 159 L CA 1.116 55.954 54.840 -0.003 0.000 0.783 159 L CB -0.560 41.492 42.059 -0.013 0.000 0.919 159 L HN 0.374 nan 8.230 nan 0.000 0.442 160 N N 0.381 119.077 118.700 -0.007 0.000 2.188 160 N HA -0.147 4.594 4.740 0.000 0.000 0.184 160 N C 1.937 177.450 175.510 0.006 0.000 1.018 160 N CA 1.349 54.399 53.050 0.001 0.000 0.858 160 N CB -0.153 38.332 38.487 -0.003 0.000 0.989 160 N HN 0.184 nan 8.380 nan 0.000 0.426 161 G N 0.042 108.844 108.800 0.004 0.000 2.442 161 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 161 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 161 G C 1.520 176.429 174.900 0.016 0.000 1.141 161 G CA 1.031 46.136 45.100 0.009 0.000 0.763 161 G HN 0.254 nan 8.290 nan 0.000 0.554 162 V N 0.171 120.097 119.914 0.020 0.000 2.407 162 V HA -0.181 3.939 4.120 0.000 0.000 0.248 162 V C 2.792 178.900 176.094 0.023 0.000 1.055 162 V CA 2.128 64.444 62.300 0.026 0.000 1.049 162 V CB -0.240 31.605 31.823 0.037 0.000 0.662 162 V HN 0.332 nan 8.190 nan 0.000 0.455 163 Q N -0.553 119.259 119.800 0.020 0.000 2.311 163 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 163 Q C 2.182 178.191 176.000 0.015 0.000 0.954 163 Q CA 1.328 57.142 55.803 0.018 0.000 0.885 163 Q CB -0.142 28.605 28.738 0.016 0.000 0.963 163 Q HN 0.682 nan 8.270 nan 0.000 0.471 164 Q N -0.885 118.924 119.800 0.014 0.000 2.083 164 Q HA -0.017 4.324 4.340 0.000 0.000 0.198 164 Q C 1.822 177.831 176.000 0.015 0.000 0.969 164 Q CA 0.971 56.782 55.803 0.013 0.000 0.838 164 Q CB 0.077 28.823 28.738 0.013 0.000 0.900 164 Q HN 0.339 nan 8.270 nan 0.000 0.436 165 L N 0.357 121.591 121.223 0.018 0.000 2.093 165 L HA -0.172 4.169 4.340 0.000 0.000 0.208 165 L C 2.065 178.945 176.870 0.018 0.000 1.085 165 L CA 1.062 55.914 54.840 0.021 0.000 0.755 165 L CB -0.184 41.889 42.059 0.024 0.000 0.904 165 L HN 0.079 nan 8.230 nan 0.000 0.435 166 K N 0.179 120.589 120.400 0.017 0.000 2.362 166 K HA -0.129 4.191 4.320 0.000 0.000 0.202 166 K C 0.364 176.970 176.600 0.010 0.000 1.045 166 K CA 0.881 57.176 56.287 0.014 0.000 0.936 166 K CB 0.098 32.607 32.500 0.015 0.000 0.747 166 K HN 0.102 nan 8.250 nan 0.000 0.467 167 K N 0.973 121.379 120.400 0.009 0.000 2.997 167 K HA 0.207 4.527 4.320 0.000 0.000 0.249 167 K C -0.685 175.916 176.600 0.002 0.000 1.284 167 K CA 0.042 56.331 56.287 0.004 0.000 1.245 167 K CB 0.941 33.443 32.500 0.004 0.000 1.670 167 K HN -0.132 nan 8.250 nan 0.000 0.385 168 S N 1.149 116.849 115.700 0.001 0.000 2.565 168 S HA 0.197 4.667 4.470 0.000 0.000 0.269 168 S C -1.480 173.115 174.600 -0.009 0.000 1.153 168 S CA -1.051 57.147 58.200 -0.003 0.000 0.835 168 S CB 1.487 64.694 63.200 0.012 0.000 1.122 168 S HN 0.758 nan 8.310 nan 0.000 0.462 169 D N 0.000 120.384 120.400 -0.026 0.000 6.856 169 D HA 0.000 4.640 4.640 0.000 0.000 0.175 169 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 169 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 169 D HN 0.000 nan 8.370 nan 0.000 0.683