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 2uzf_1_A DATA FIRST_RESID 6 DATA SEQUENCE WETLREYDEI KYEFYEGIAK VTINRPEVRN AFTPKTVAEM IDAFSRARDD DATA SEQUENCE QNVSVIVLTG EGDLAFCSGG DQKXXXXXXX XGEDQIPRLN VLDLQRLIRI DATA SEQUENCE IPKPVIAMVK GYAVGGGNVL NVVCDLTIAA DNAIFGQTGP KVGSFDAGYG DATA SEQUENCE SGYLARIVGH KKAREIWYLC RQYNAQEALD MGLVNTVVPL EKVEDETVQW DATA SEQUENCE CKEIMKHSPT ALRFLKAAMN ADTDGLAGLQ QMAGDATLLY YTTDEAKEGR DATA SEQUENCE DAFKEKRDPD FDQFPKFP 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 6 W HA 0.000 nan 4.660 nan 0.000 0.303 6 W C 0.000 176.564 176.519 0.074 0.000 1.175 6 W CA 0.000 57.377 57.345 0.053 0.000 1.226 6 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 7 E N -0.420 119.993 120.200 0.356 0.000 7.677 7 E HA -0.157 4.195 4.350 0.003 0.000 0.462 7 E C 0.353 177.069 176.600 0.194 0.000 0.444 7 E CA 1.026 57.586 56.400 0.268 0.000 0.787 7 E CB -0.514 29.304 29.700 0.197 0.000 0.972 7 E HN 0.180 nan 8.360 nan 0.000 0.265 8 T N 1.073 115.738 114.554 0.184 0.000 3.560 8 T HA 0.638 4.990 4.350 0.003 0.000 0.350 8 T C 0.497 175.260 174.700 0.105 0.000 1.264 8 T CA 0.060 62.241 62.100 0.134 0.000 0.924 8 T CB 0.085 69.026 68.868 0.122 0.000 1.997 8 T HN 0.725 nan 8.240 nan 0.000 0.553 9 L N -2.513 118.762 121.223 0.086 0.000 2.731 9 L HA 0.820 5.162 4.340 0.003 0.000 0.256 9 L C -1.672 175.266 176.870 0.113 0.000 0.947 9 L CA -1.183 53.715 54.840 0.096 0.000 0.914 9 L CB 1.752 43.870 42.059 0.098 0.000 1.470 9 L HN 0.246 nan 8.230 nan 0.000 0.421 10 R N 0.818 121.437 120.500 0.199 0.000 2.686 10 R HA 0.512 4.854 4.340 0.003 0.000 0.286 10 R C -1.006 175.379 176.300 0.142 0.000 0.969 10 R CA -0.514 55.703 56.100 0.195 0.000 0.898 10 R CB 1.808 32.316 30.300 0.346 0.000 1.183 10 R HN 0.840 nan 8.270 nan 0.000 0.456 11 E N 2.944 123.114 120.200 -0.049 0.000 2.614 11 E HA -0.045 4.307 4.350 0.003 0.000 0.245 11 E C -0.997 175.382 176.600 -0.368 0.000 1.039 11 E CA 0.681 56.999 56.400 -0.136 0.000 0.948 11 E CB 0.132 29.742 29.700 -0.151 0.000 0.937 11 E HN 0.367 nan 8.360 nan 0.000 0.498 12 Y N 1.958 122.283 120.300 0.041 0.000 2.571 12 Y HA 0.147 4.699 4.550 0.004 0.000 0.341 12 Y C 0.061 175.976 175.900 0.026 0.000 1.076 12 Y CA -1.071 57.046 58.100 0.028 0.000 1.029 12 Y CB 2.160 40.641 38.460 0.034 0.000 1.308 12 Y HN 0.396 nan 8.280 nan 0.000 0.461 13 D N -0.059 120.465 120.400 0.207 0.000 2.201 13 D HA 0.011 4.653 4.640 0.003 0.000 0.209 13 D C 0.811 177.169 176.300 0.096 0.000 0.961 13 D CA 1.305 55.373 54.000 0.114 0.000 0.861 13 D CB 0.454 41.303 40.800 0.083 0.000 0.997 13 D HN 0.699 nan 8.370 nan 0.000 0.486 14 E N -0.753 119.506 120.200 0.099 0.000 2.539 14 E HA 0.201 4.553 4.350 0.003 0.000 0.215 14 E C 0.054 176.677 176.600 0.039 0.000 0.965 14 E CA -0.084 56.351 56.400 0.059 0.000 1.019 14 E CB 1.254 30.983 29.700 0.049 0.000 1.059 14 E HN 0.301 nan 8.360 nan 0.000 0.496 15 I N -2.716 117.879 120.570 0.041 0.000 3.108 15 I HA 0.510 4.682 4.170 0.003 0.000 0.312 15 I C -1.096 175.053 176.117 0.053 0.000 1.095 15 I CA -1.097 60.199 61.300 -0.008 0.000 1.000 15 I CB 1.901 39.825 38.000 -0.127 0.000 1.229 15 I HN -0.367 nan 8.210 nan 0.000 0.454 16 K N 1.942 122.369 120.400 0.044 0.000 2.345 16 K HA 0.440 4.762 4.320 0.003 0.000 0.255 16 K C -1.992 174.699 176.600 0.151 0.000 0.934 16 K CA -0.575 55.781 56.287 0.116 0.000 0.801 16 K CB 2.029 34.576 32.500 0.078 0.000 1.137 16 K HN 0.687 nan 8.250 nan 0.000 0.424 17 Y N 2.500 122.851 120.300 0.084 0.000 2.376 17 Y HA 0.277 4.829 4.550 0.003 0.000 0.326 17 Y C -0.776 175.192 175.900 0.113 0.000 0.970 17 Y CA -0.298 57.844 58.100 0.070 0.000 1.248 17 Y CB 1.035 39.587 38.460 0.152 0.000 1.117 17 Y HN 0.628 nan 8.280 nan 0.000 0.476 18 E N 4.352 124.447 120.200 -0.175 0.000 2.393 18 E HA 0.498 4.850 4.350 0.003 0.000 0.265 18 E C -2.050 174.510 176.600 -0.066 0.000 0.941 18 E CA -1.191 55.162 56.400 -0.078 0.000 0.801 18 E CB 2.978 32.690 29.700 0.020 0.000 1.313 18 E HN 0.486 nan 8.360 nan 0.000 0.435 19 F N 1.457 121.344 119.950 -0.105 0.000 2.588 19 F HA 0.428 4.957 4.527 0.003 0.000 0.314 19 F C -2.050 173.799 175.800 0.083 0.000 1.134 19 F CA -0.573 57.387 58.000 -0.067 0.000 0.961 19 F CB 1.301 40.231 39.000 -0.116 0.000 1.239 19 F HN 0.447 nan 8.300 nan 0.000 0.448 20 Y N 5.826 125.695 120.300 -0.718 0.000 2.333 20 Y HA 0.319 4.871 4.550 0.003 0.000 0.324 20 Y C -0.040 175.460 175.900 -0.667 0.000 1.033 20 Y CA -0.709 57.093 58.100 -0.496 0.000 1.224 20 Y CB 0.923 39.270 38.460 -0.189 0.000 1.120 20 Y HN 0.816 nan 8.280 nan 0.000 0.457 21 E N 4.199 123.806 120.200 -0.988 0.000 2.328 21 E HA -0.305 4.047 4.350 0.003 0.000 0.233 21 E C 1.076 177.404 176.600 -0.453 0.000 1.219 21 E CA 1.142 57.147 56.400 -0.657 0.000 0.717 21 E CB -1.236 28.020 29.700 -0.740 0.000 1.210 21 E HN 1.218 nan 8.360 nan 0.000 0.381 22 G N -0.790 107.611 108.800 -0.665 0.000 2.253 22 G HA2 -0.261 3.701 3.960 0.003 0.000 0.209 22 G HA3 -0.261 3.701 3.960 0.003 0.000 0.209 22 G C 0.282 175.049 174.900 -0.223 0.000 0.997 22 G CA -0.108 44.868 45.100 -0.207 0.000 0.640 22 G HN 0.274 nan 8.290 nan 0.000 0.496 23 I N 2.214 122.533 120.570 -0.419 0.000 2.365 23 I HA 0.615 4.787 4.170 0.003 0.000 0.291 23 I C 0.772 176.766 176.117 -0.205 0.000 1.004 23 I CA -0.294 60.893 61.300 -0.189 0.000 1.311 23 I CB 1.721 39.679 38.000 -0.070 0.000 1.401 23 I HN 0.303 nan 8.210 nan 0.000 0.491 24 A N 6.467 129.276 122.820 -0.018 0.000 2.306 24 A HA 0.568 4.890 4.320 0.003 0.000 0.314 24 A C -0.258 177.277 177.584 -0.081 0.000 1.164 24 A CA -0.587 51.434 52.037 -0.028 0.000 0.822 24 A CB 0.775 19.776 19.000 0.001 0.000 1.130 24 A HN 0.744 nan 8.150 nan 0.000 0.496 25 K N 2.825 123.149 120.400 -0.126 0.000 2.572 25 K HA 0.490 4.812 4.320 0.003 0.000 0.244 25 K C -1.578 174.991 176.600 -0.052 0.000 0.965 25 K CA -0.354 55.891 56.287 -0.070 0.000 0.943 25 K CB 1.222 33.697 32.500 -0.041 0.000 1.154 25 K HN 0.456 nan 8.250 nan 0.000 0.447 26 V N 3.834 123.717 119.914 -0.053 0.000 2.432 26 V HA 0.230 4.352 4.120 0.003 0.000 0.271 26 V C -0.208 175.894 176.094 0.012 0.000 1.046 26 V CA -0.094 62.194 62.300 -0.020 0.000 0.945 26 V CB 1.284 33.008 31.823 -0.165 0.000 0.992 26 V HN 0.753 nan 8.190 nan 0.000 0.471 27 T N 6.136 120.695 114.554 0.008 0.000 2.812 27 T HA 0.570 4.922 4.350 0.003 0.000 0.282 27 T C -0.153 174.533 174.700 -0.023 0.000 0.990 27 T CA -0.343 61.755 62.100 -0.003 0.000 0.960 27 T CB 1.264 70.134 68.868 0.003 0.000 0.948 27 T HN 0.364 nan 8.240 nan 0.000 0.438 28 I N 3.580 124.117 120.570 -0.055 0.000 2.421 28 I HA 0.150 4.322 4.170 0.003 0.000 0.291 28 I C 0.717 176.816 176.117 -0.030 0.000 1.089 28 I CA -0.284 60.983 61.300 -0.054 0.000 1.354 28 I CB 0.095 38.035 38.000 -0.099 0.000 1.413 28 I HN 0.541 nan 8.210 nan 0.000 0.513 29 N N 6.769 125.464 118.700 -0.008 0.000 3.271 29 N HA 0.216 4.959 4.740 0.003 0.000 0.303 29 N C -0.185 175.328 175.510 0.005 0.000 1.415 29 N CA -0.226 52.826 53.050 0.003 0.000 1.159 29 N CB 0.127 38.627 38.487 0.021 0.000 1.432 29 N HN 0.423 nan 8.380 nan 0.000 0.521 30 R N 0.945 121.443 120.500 -0.004 0.000 2.718 30 R HA 0.218 4.560 4.340 0.003 0.000 0.307 30 R C -1.836 174.456 176.300 -0.014 0.000 1.244 30 R CA -1.105 54.992 56.100 -0.005 0.000 1.348 30 R CB 1.016 31.314 30.300 -0.003 0.000 1.304 30 R HN 0.328 nan 8.270 nan 0.000 0.663 31 P HA -0.143 nan 4.420 nan 0.000 0.222 31 P C 0.152 177.444 177.300 -0.014 0.000 1.147 31 P CA 1.162 64.256 63.100 -0.011 0.000 0.790 31 P CB 0.518 32.214 31.700 -0.008 0.000 0.780 32 E N 0.126 120.317 120.200 -0.015 0.000 2.110 32 E HA -0.089 4.263 4.350 0.003 0.000 0.193 32 E C 1.883 178.467 176.600 -0.027 0.000 0.988 32 E CA 0.703 57.093 56.400 -0.018 0.000 0.804 32 E CB -1.259 28.432 29.700 -0.014 0.000 0.745 32 E HN 0.105 nan 8.360 nan 0.000 0.458 33 V N 0.244 120.139 119.914 -0.032 0.000 3.514 33 V HA 0.201 4.323 4.120 0.003 0.000 0.301 33 V C 0.204 176.263 176.094 -0.058 0.000 1.346 33 V CA 0.221 62.492 62.300 -0.048 0.000 1.156 33 V CB -0.945 30.848 31.823 -0.051 0.000 1.029 33 V HN 0.335 nan 8.190 nan 0.000 0.428 34 R N 1.526 122.001 120.500 -0.042 0.000 3.532 34 R HA -0.187 4.155 4.340 0.003 0.000 0.284 34 R C 0.514 176.795 176.300 -0.033 0.000 1.140 34 R CA 0.814 56.894 56.100 -0.034 0.000 0.768 34 R CB -1.943 28.322 30.300 -0.058 0.000 1.252 34 R HN 0.674 nan 8.270 nan 0.000 0.454 35 N N -3.650 115.028 118.700 -0.036 0.000 2.829 35 N HA -0.200 4.543 4.740 0.003 0.000 0.250 35 N C -0.177 175.302 175.510 -0.051 0.000 1.090 35 N CA 1.327 54.353 53.050 -0.040 0.000 0.781 35 N CB -1.437 37.020 38.487 -0.051 0.000 1.124 35 N HN 0.616 nan 8.380 nan 0.000 0.559 36 A N 0.269 123.034 122.820 -0.093 0.000 2.445 36 A HA 0.446 4.768 4.320 0.003 0.000 0.242 36 A C 0.423 177.932 177.584 -0.126 0.000 1.075 36 A CA -0.122 51.794 52.037 -0.201 0.000 0.777 36 A CB -0.080 18.787 19.000 -0.223 0.000 1.013 36 A HN 0.309 nan 8.150 nan 0.000 0.493 37 F N 0.730 120.656 119.950 -0.039 0.000 2.421 37 F HA 0.663 5.193 4.527 0.004 0.000 0.337 37 F C 0.626 176.411 175.800 -0.025 0.000 1.105 37 F CA -0.598 57.380 58.000 -0.037 0.000 1.049 37 F CB 0.420 39.394 39.000 -0.043 0.000 1.139 37 F HN 0.599 nan 8.300 nan 0.000 0.479 38 T N -0.376 114.292 114.554 0.190 0.000 2.862 38 T HA 0.427 4.779 4.350 0.003 0.000 0.276 38 T C -2.109 172.693 174.700 0.169 0.000 0.974 38 T CA -1.995 60.185 62.100 0.132 0.000 0.966 38 T CB 1.413 70.320 68.868 0.065 0.000 1.072 38 T HN 0.373 nan 8.240 nan 0.000 0.538 39 P HA -0.053 nan 4.420 nan 0.000 0.216 39 P C 1.489 178.816 177.300 0.044 0.000 1.150 39 P CA 1.051 64.193 63.100 0.070 0.000 0.837 39 P CB 0.077 31.805 31.700 0.046 0.000 0.786 40 K N -0.609 119.819 120.400 0.047 0.000 2.097 40 K HA -0.107 4.215 4.320 0.003 0.000 0.206 40 K C 1.679 178.302 176.600 0.038 0.000 1.049 40 K CA 1.829 58.141 56.287 0.041 0.000 0.933 40 K CB -0.489 32.037 32.500 0.043 0.000 0.717 40 K HN 0.100 nan 8.250 nan 0.000 0.442 41 T N 0.757 115.343 114.554 0.053 0.000 2.652 41 T HA -0.136 4.217 4.350 0.003 0.000 0.267 41 T C 1.971 176.662 174.700 -0.015 0.000 1.039 41 T CA 1.602 63.727 62.100 0.041 0.000 1.153 41 T CB -0.409 68.522 68.868 0.104 0.000 0.863 41 T HN -0.008 nan 8.240 nan 0.000 0.428 42 V N 2.128 122.018 119.914 -0.039 0.000 2.287 42 V HA -0.181 3.941 4.120 0.003 0.000 0.248 42 V C 3.029 179.069 176.094 -0.091 0.000 1.053 42 V CA 1.682 63.898 62.300 -0.141 0.000 1.027 42 V CB -1.427 30.273 31.823 -0.205 0.000 0.646 42 V HN 0.576 nan 8.190 nan 0.000 0.447 43 A N -0.502 122.292 122.820 -0.043 0.000 1.940 43 A HA -0.254 4.068 4.320 0.003 0.000 0.219 43 A C 2.205 179.784 177.584 -0.008 0.000 1.176 43 A CA 1.965 53.990 52.037 -0.020 0.000 0.631 43 A CB -0.440 18.563 19.000 0.005 0.000 0.814 43 A HN 0.656 nan 8.150 nan 0.000 0.446 44 E N -0.791 119.399 120.200 -0.017 0.000 2.072 44 E HA -0.137 4.215 4.350 0.003 0.000 0.190 44 E C 2.110 178.576 176.600 -0.222 0.000 0.982 44 E CA 1.222 57.581 56.400 -0.068 0.000 0.803 44 E CB -0.267 29.396 29.700 -0.062 0.000 0.755 44 E HN 0.665 nan 8.360 nan 0.000 0.453 45 M N 0.473 119.991 119.600 -0.137 0.000 2.117 45 M HA -0.176 4.306 4.480 0.003 0.000 0.262 45 M C 2.345 178.704 176.300 0.098 0.000 1.065 45 M CA 1.376 56.661 55.300 -0.025 0.000 1.114 45 M CB -0.305 32.292 32.600 -0.006 0.000 1.361 45 M HN 0.113 nan 8.290 nan 0.000 0.408 46 I N 0.073 120.637 120.570 -0.010 0.000 2.179 46 I HA -0.319 3.853 4.170 0.003 0.000 0.242 46 I C 2.104 178.240 176.117 0.033 0.000 1.088 46 I CA 1.514 62.811 61.300 -0.004 0.000 1.357 46 I CB -0.512 37.459 38.000 -0.050 0.000 1.051 46 I HN 0.289 nan 8.210 nan 0.000 0.409 47 D N 0.859 121.260 120.400 0.001 0.000 2.104 47 D HA -0.190 4.452 4.640 0.003 0.000 0.194 47 D C 2.164 178.426 176.300 -0.064 0.000 0.994 47 D CA 1.648 55.655 54.000 0.011 0.000 0.830 47 D CB 0.026 40.883 40.800 0.095 0.000 0.959 47 D HN 0.309 nan 8.370 nan 0.000 0.452 48 A N -0.658 122.033 122.820 -0.214 0.000 1.877 48 A HA -0.122 4.200 4.320 0.003 0.000 0.216 48 A C 2.203 179.565 177.584 -0.370 0.000 1.186 48 A CA 1.198 52.894 52.037 -0.568 0.000 0.620 48 A CB -1.196 17.392 19.000 -0.687 0.000 0.822 48 A HN 0.344 nan 8.150 nan 0.000 0.443 49 F N 0.808 120.664 119.950 -0.157 0.000 2.186 49 F HA -0.143 4.387 4.527 0.005 0.000 0.299 49 F C 2.820 178.604 175.800 -0.027 0.000 1.090 49 F CA 1.648 59.624 58.000 -0.039 0.000 1.307 49 F CB -0.230 38.746 39.000 -0.041 0.000 1.019 49 F HN 0.145 nan 8.300 nan 0.000 0.489 50 S N -0.141 115.633 115.700 0.122 0.000 2.382 50 S HA -0.187 4.285 4.470 0.003 0.000 0.228 50 S C 1.945 176.567 174.600 0.036 0.000 1.027 50 S CA 1.192 59.429 58.200 0.062 0.000 0.991 50 S CB -0.313 62.905 63.200 0.030 0.000 0.823 50 S HN 0.356 nan 8.310 nan 0.000 0.469 51 R N 1.109 121.605 120.500 -0.007 0.000 2.090 51 R HA 0.147 4.489 4.340 0.003 0.000 0.228 51 R C 2.567 178.926 176.300 0.099 0.000 1.110 51 R CA 1.007 57.112 56.100 0.009 0.000 0.973 51 R CB -0.410 29.848 30.300 -0.071 0.000 0.869 51 R HN 0.390 nan 8.270 nan 0.000 0.440 52 A N 1.258 124.154 122.820 0.126 0.000 1.930 52 A HA -0.165 4.157 4.320 0.003 0.000 0.217 52 A C 2.114 179.773 177.584 0.125 0.000 1.175 52 A CA 1.170 53.321 52.037 0.189 0.000 0.627 52 A CB -0.406 18.677 19.000 0.138 0.000 0.815 52 A HN 0.202 nan 8.150 nan 0.000 0.443 53 R N -0.393 120.171 120.500 0.108 0.000 2.081 53 R HA -0.174 4.168 4.340 0.003 0.000 0.235 53 R C 1.276 177.614 176.300 0.062 0.000 1.131 53 R CA 2.026 58.178 56.100 0.087 0.000 0.960 53 R CB -0.268 30.079 30.300 0.079 0.000 0.856 53 R HN 0.493 nan 8.270 nan 0.000 0.436 54 D N 0.184 120.617 120.400 0.055 0.000 2.183 54 D HA -0.046 4.597 4.640 0.003 0.000 0.205 54 D C -0.319 176.003 176.300 0.037 0.000 0.962 54 D CA 0.796 54.818 54.000 0.036 0.000 0.849 54 D CB 0.010 40.825 40.800 0.026 0.000 0.978 54 D HN 0.148 nan 8.370 nan 0.000 0.488 55 D N 1.432 121.863 120.400 0.051 0.000 2.368 55 D HA -0.019 4.623 4.640 0.003 0.000 0.268 55 D C 0.925 177.246 176.300 0.036 0.000 1.298 55 D CA 0.244 54.265 54.000 0.034 0.000 0.938 55 D CB 0.709 41.532 40.800 0.038 0.000 1.101 55 D HN 0.222 nan 8.370 nan 0.000 0.509 56 Q N 1.665 121.478 119.800 0.021 0.000 2.439 56 Q HA -0.113 4.229 4.340 0.003 0.000 0.211 56 Q C 1.037 177.063 176.000 0.043 0.000 0.978 56 Q CA 0.592 56.413 55.803 0.031 0.000 0.897 56 Q CB 0.192 28.942 28.738 0.021 0.000 0.956 56 Q HN 0.412 nan 8.270 nan 0.000 0.483 57 N N 0.170 118.887 118.700 0.027 0.000 2.300 57 N HA -0.055 4.687 4.740 0.003 0.000 0.179 57 N C 0.653 176.291 175.510 0.213 0.000 1.016 57 N CA 0.372 53.459 53.050 0.061 0.000 0.876 57 N CB 0.238 38.661 38.487 -0.106 0.000 0.979 57 N HN 0.068 nan 8.380 nan 0.000 0.432 58 V N 0.591 120.631 119.914 0.210 0.000 2.567 58 V HA 0.209 4.331 4.120 0.003 0.000 0.289 58 V C 0.646 176.830 176.094 0.150 0.000 1.049 58 V CA 0.122 62.584 62.300 0.271 0.000 0.969 58 V CB 1.765 33.748 31.823 0.266 0.000 0.995 58 V HN 0.039 nan 8.190 nan 0.000 0.471 59 S N 3.755 119.527 115.700 0.119 0.000 2.613 59 S HA 0.337 4.809 4.470 0.003 0.000 0.235 59 S C -0.040 174.610 174.600 0.084 0.000 1.073 59 S CA 0.103 58.356 58.200 0.088 0.000 0.899 59 S CB 0.953 64.195 63.200 0.069 0.000 0.818 59 S HN 0.591 nan 8.310 nan 0.000 0.484 60 V N 2.542 122.503 119.914 0.078 0.000 2.709 60 V HA 0.549 4.671 4.120 0.003 0.000 0.308 60 V C -1.037 175.100 176.094 0.072 0.000 1.062 60 V CA -0.788 61.562 62.300 0.083 0.000 0.901 60 V CB 1.865 33.740 31.823 0.087 0.000 1.003 60 V HN 0.231 nan 8.190 nan 0.000 0.425 61 I N 4.155 124.776 120.570 0.085 0.000 2.460 61 I HA 0.686 4.858 4.170 0.003 0.000 0.298 61 I C -0.399 175.768 176.117 0.083 0.000 0.989 61 I CA -0.964 60.368 61.300 0.053 0.000 1.173 61 I CB 2.005 40.028 38.000 0.039 0.000 1.338 61 I HN 0.512 nan 8.210 nan 0.000 0.456 62 V N 4.035 123.979 119.914 0.050 0.000 2.604 62 V HA 0.653 4.775 4.120 0.003 0.000 0.305 62 V C -0.903 175.261 176.094 0.117 0.000 1.043 62 V CA -0.861 61.495 62.300 0.093 0.000 0.888 62 V CB 1.783 33.645 31.823 0.065 0.000 0.995 62 V HN 0.564 nan 8.190 nan 0.000 0.429 63 L N 3.709 125.067 121.223 0.225 0.000 2.317 63 L HA 0.971 5.313 4.340 0.003 0.000 0.281 63 L C -0.086 177.008 176.870 0.373 0.000 1.024 63 L CA 0.699 55.712 54.840 0.288 0.000 0.810 63 L CB 1.699 44.003 42.059 0.409 0.000 1.240 63 L HN 1.190 nan 8.230 nan 0.000 0.427 64 T N 2.225 116.910 114.554 0.219 0.000 2.739 64 T HA 0.715 5.067 4.350 0.003 0.000 0.303 64 T C -0.529 174.169 174.700 -0.004 0.000 1.389 64 T CA -0.050 62.196 62.100 0.242 0.000 1.001 64 T CB 0.965 69.935 68.868 0.171 0.000 1.436 64 T HN 0.926 nan 8.240 nan 0.000 0.500 65 G N 0.620 109.443 108.800 0.038 0.000 2.488 65 G HA2 0.481 4.443 3.960 0.003 0.000 0.318 65 G HA3 0.481 4.443 3.960 0.003 0.000 0.318 65 G C 0.481 175.378 174.900 -0.006 0.000 1.188 65 G CA -0.045 45.035 45.100 -0.033 0.000 0.944 65 G HN 0.746 nan 8.290 nan 0.000 0.495 66 E N 0.184 120.374 120.200 -0.017 0.000 1.996 66 E HA 0.061 4.413 4.350 0.003 0.000 0.197 66 E C 1.715 178.300 176.600 -0.025 0.000 1.002 66 E CA 1.693 58.083 56.400 -0.018 0.000 0.840 66 E CB -1.007 28.684 29.700 -0.014 0.000 0.786 66 E HN 0.537 nan 8.360 nan 0.000 0.469 67 G N -0.499 108.289 108.800 -0.021 0.000 2.630 67 G HA2 0.227 4.189 3.960 0.003 0.000 0.223 67 G HA3 0.227 4.189 3.960 0.003 0.000 0.223 67 G C -0.234 174.652 174.900 -0.022 0.000 1.434 67 G CA -0.014 45.067 45.100 -0.031 0.000 1.057 67 G HN 0.270 nan 8.290 nan 0.000 0.570 68 D N -1.380 119.004 120.400 -0.026 0.000 2.425 68 D HA 0.385 5.027 4.640 0.003 0.000 0.274 68 D C 1.179 177.479 176.300 -0.001 0.000 1.242 68 D CA -0.356 53.630 54.000 -0.024 0.000 1.060 68 D CB 0.617 41.394 40.800 -0.039 0.000 1.112 68 D HN 0.151 nan 8.370 nan 0.000 0.561 69 L N -2.159 119.059 121.223 -0.009 0.000 4.733 69 L HA -0.238 4.104 4.340 0.003 0.000 0.388 69 L C 0.254 177.190 176.870 0.109 0.000 0.773 69 L CA 1.989 56.851 54.840 0.036 0.000 2.353 69 L CB -1.566 40.533 42.059 0.067 0.000 1.139 69 L HN 0.565 nan 8.230 nan 0.000 0.635 70 A N -2.284 120.587 122.820 0.085 0.000 2.549 70 A HA 0.731 5.053 4.320 0.003 0.000 0.297 70 A C -0.254 177.418 177.584 0.146 0.000 1.061 70 A CA 0.021 52.136 52.037 0.129 0.000 0.690 70 A CB 1.049 20.106 19.000 0.096 0.000 1.287 70 A HN 0.152 nan 8.150 nan 0.000 0.402 71 F N 0.815 120.774 119.950 0.015 0.000 2.536 71 F HA 0.535 5.063 4.527 0.003 0.000 0.278 71 F C 0.407 176.243 175.800 0.062 0.000 0.945 71 F CA 0.538 58.553 58.000 0.025 0.000 1.244 71 F CB 0.598 39.606 39.000 0.013 0.000 1.118 71 F HN 0.832 nan 8.300 nan 0.000 0.725 72 C N -0.242 119.095 119.300 0.061 0.000 3.302 72 C HA 0.476 4.938 4.460 0.003 0.000 0.347 72 C C 0.558 175.590 174.990 0.070 0.000 1.218 72 C CA -0.148 58.858 59.018 -0.021 0.000 1.234 72 C CB 1.095 28.773 27.740 -0.103 0.000 1.551 72 C HN 0.495 nan 8.230 nan 0.000 0.501 73 S N 1.168 116.848 115.700 -0.033 0.000 2.564 73 S HA 0.616 5.088 4.470 0.003 0.000 0.231 73 S C 0.807 175.302 174.600 -0.175 0.000 1.067 73 S CA 0.879 59.028 58.200 -0.084 0.000 0.908 73 S CB 0.745 63.869 63.200 -0.126 0.000 0.809 73 S HN 1.906 nan 8.310 nan 0.000 0.491 74 G N 0.776 109.316 108.800 -0.432 0.000 2.348 74 G HA2 0.173 4.135 3.960 0.003 0.000 0.199 74 G HA3 0.173 4.135 3.960 0.003 0.000 0.199 74 G C 0.107 174.183 174.900 -1.373 0.000 1.235 74 G CA -0.425 44.175 45.100 -0.832 0.000 1.264 74 G HN 0.649 nan 8.290 nan 0.000 0.543 75 G N -0.567 107.807 108.800 -0.710 0.000 2.504 75 G HA2 0.596 4.558 3.960 0.003 0.000 0.257 75 G HA3 0.596 4.558 3.960 0.003 0.000 0.257 75 G C 0.455 175.186 174.900 -0.280 0.000 1.451 75 G CA 1.688 46.523 45.100 -0.440 0.000 1.059 75 G HN 1.631 nan 8.290 nan 0.000 0.550 76 D N -4.260 116.047 120.400 -0.155 0.000 2.010 76 D HA -0.046 4.596 4.640 0.003 0.000 0.056 76 D C 0.857 177.118 176.300 -0.066 0.000 1.444 76 D CA 0.197 54.132 54.000 -0.109 0.000 0.983 76 D CB -0.080 40.655 40.800 -0.108 0.000 2.961 76 D HN 0.338 nan 8.370 nan 0.000 0.194 77 Q N -0.115 119.656 119.800 -0.049 0.000 2.374 77 Q HA -0.117 4.225 4.340 0.003 0.000 0.218 77 Q C 0.117 176.099 176.000 -0.029 0.000 0.691 77 Q CA 2.267 58.052 55.803 -0.031 0.000 1.340 77 Q CB -1.951 26.772 28.738 -0.025 0.000 1.498 77 Q HN 0.851 nan 8.270 nan 0.000 0.739 88 E N 1.031 121.240 120.200 0.015 0.000 2.016 88 E HA 0.089 4.441 4.350 0.003 0.000 0.200 88 E C 1.099 177.704 176.600 0.009 0.000 0.949 88 E CA 1.031 57.439 56.400 0.013 0.000 0.879 88 E CB -0.698 29.012 29.700 0.015 0.000 0.846 88 E HN 0.500 nan 8.360 nan 0.000 0.507 89 D N 0.613 121.018 120.400 0.009 0.000 4.522 89 D HA -0.253 4.389 4.640 0.003 0.000 0.302 89 D C 0.347 176.650 176.300 0.005 0.000 0.484 89 D CA 2.299 56.303 54.000 0.007 0.000 1.355 89 D CB -1.010 39.794 40.800 0.006 0.000 0.790 89 D HN 0.203 nan 8.370 nan 0.000 0.336 90 Q N 0.943 120.746 119.800 0.004 0.000 2.261 90 Q HA 0.765 5.107 4.340 0.003 0.000 0.252 90 Q C -0.337 175.665 176.000 0.003 0.000 0.915 90 Q CA 0.301 56.106 55.803 0.004 0.000 0.915 90 Q CB 1.708 30.447 28.738 0.003 0.000 1.204 90 Q HN 0.420 nan 8.270 nan 0.000 0.421 91 I N 2.822 123.394 120.570 0.004 0.000 2.735 91 I HA 0.199 4.371 4.170 0.003 0.000 0.287 91 I C -2.514 173.605 176.117 0.004 0.000 1.452 91 I CA -1.975 59.327 61.300 0.003 0.000 1.061 91 I CB 2.651 40.653 38.000 0.002 0.000 1.383 91 I HN 0.452 nan 8.210 nan 0.000 0.425 92 P HA 0.201 nan 4.420 nan 0.000 0.264 92 P C -0.590 176.711 177.300 0.003 0.000 1.537 92 P CA 0.040 63.141 63.100 0.003 0.000 1.189 92 P CB -0.047 31.651 31.700 -0.002 0.000 1.687 93 R N 2.024 122.529 120.500 0.008 0.000 2.560 93 R HA 0.416 4.758 4.340 0.003 0.000 0.270 93 R C 0.226 176.533 176.300 0.012 0.000 1.074 93 R CA -0.606 55.498 56.100 0.007 0.000 1.140 93 R CB 0.551 30.856 30.300 0.009 0.000 1.073 93 R HN 0.243 nan 8.270 nan 0.000 0.527 94 L N 3.106 124.331 121.223 0.004 0.000 3.313 94 L HA 0.136 4.478 4.340 0.003 0.000 0.320 94 L C 0.443 177.307 176.870 -0.009 0.000 1.304 94 L CA 0.017 54.861 54.840 0.008 0.000 0.920 94 L CB 0.277 42.334 42.059 -0.002 0.000 1.357 94 L HN 0.593 nan 8.230 nan 0.000 0.602 95 N N -1.379 117.310 118.700 -0.019 0.000 2.588 95 N HA -0.154 4.588 4.740 0.003 0.000 0.190 95 N C 1.358 176.813 175.510 -0.092 0.000 1.094 95 N CA 1.305 54.328 53.050 -0.046 0.000 0.921 95 N CB -0.681 37.781 38.487 -0.042 0.000 0.959 95 N HN 0.252 nan 8.380 nan 0.000 0.448 96 V N 0.249 120.100 119.914 -0.106 0.000 2.370 96 V HA -0.236 3.886 4.120 0.003 0.000 0.252 96 V C 2.202 178.212 176.094 -0.140 0.000 1.068 96 V CA 1.308 63.487 62.300 -0.202 0.000 1.061 96 V CB -0.621 31.127 31.823 -0.126 0.000 0.656 96 V HN 0.240 nan 8.190 nan 0.000 0.455 97 L N -0.050 121.136 121.223 -0.063 0.000 2.217 97 L HA -0.043 4.299 4.340 0.003 0.000 0.211 97 L C 2.087 178.934 176.870 -0.039 0.000 1.107 97 L CA 1.513 56.340 54.840 -0.022 0.000 0.783 97 L CB -1.126 40.938 42.059 0.007 0.000 0.919 97 L HN 0.330 nan 8.230 nan 0.000 0.442 98 D N -0.745 119.617 120.400 -0.063 0.000 2.097 98 D HA -0.201 4.441 4.640 0.003 0.000 0.195 98 D C 2.213 178.443 176.300 -0.118 0.000 0.989 98 D CA 0.966 54.923 54.000 -0.071 0.000 0.827 98 D CB -0.192 40.569 40.800 -0.065 0.000 0.966 98 D HN 0.148 nan 8.370 nan 0.000 0.456 99 L N 1.011 122.133 121.223 -0.169 0.000 2.017 99 L HA -0.204 4.138 4.340 0.003 0.000 0.208 99 L C 2.179 178.877 176.870 -0.286 0.000 1.073 99 L CA 1.714 56.397 54.840 -0.262 0.000 0.745 99 L CB -0.574 41.296 42.059 -0.314 0.000 0.894 99 L HN 0.004 nan 8.230 nan 0.000 0.432 100 Q N -0.660 119.011 119.800 -0.214 0.000 2.096 100 Q HA -0.277 4.065 4.340 0.003 0.000 0.208 100 Q C 2.307 178.140 176.000 -0.279 0.000 0.993 100 Q CA 2.306 57.976 55.803 -0.221 0.000 0.862 100 Q CB -0.296 28.398 28.738 -0.074 0.000 0.915 100 Q HN 0.559 nan 8.270 nan 0.000 0.416 101 R N 0.021 120.427 120.500 -0.158 0.000 2.092 101 R HA -0.120 4.223 4.340 0.003 0.000 0.231 101 R C 2.329 178.533 176.300 -0.159 0.000 1.119 101 R CA 0.831 56.854 56.100 -0.129 0.000 0.970 101 R CB -0.382 29.905 30.300 -0.020 0.000 0.864 101 R HN 0.172 nan 8.270 nan 0.000 0.440 102 L N 1.907 123.026 121.223 -0.174 0.000 1.994 102 L HA -0.135 4.207 4.340 0.003 0.000 0.208 102 L C 2.166 178.931 176.870 -0.175 0.000 1.071 102 L CA 1.602 56.347 54.840 -0.159 0.000 0.745 102 L CB -0.533 41.422 42.059 -0.173 0.000 0.892 102 L HN 0.233 nan 8.230 nan 0.000 0.431 103 I N -1.292 119.102 120.570 -0.295 0.000 2.567 103 I HA -0.207 3.965 4.170 0.003 0.000 0.257 103 I C 2.259 178.301 176.117 -0.125 0.000 1.184 103 I CA 1.724 62.880 61.300 -0.238 0.000 1.451 103 I CB -0.553 37.220 38.000 -0.378 0.000 1.089 103 I HN 0.395 nan 8.210 nan 0.000 0.441 104 R N 1.720 122.114 120.500 -0.178 0.000 2.362 104 R HA 0.224 4.566 4.340 0.003 0.000 0.227 104 R C 1.753 177.995 176.300 -0.097 0.000 0.905 104 R CA 0.739 56.746 56.100 -0.154 0.000 1.067 104 R CB -0.439 29.696 30.300 -0.275 0.000 1.078 104 R HN 0.609 nan 8.270 nan 0.000 0.516 105 I N -1.782 118.740 120.570 -0.081 0.000 3.462 105 I HA 0.265 4.437 4.170 0.003 0.000 0.290 105 I C 0.571 176.672 176.117 -0.027 0.000 1.236 105 I CA -0.109 61.162 61.300 -0.049 0.000 1.418 105 I CB 0.143 38.116 38.000 -0.045 0.000 1.102 105 I HN -0.105 nan 8.210 nan 0.000 0.441 106 I N 4.103 124.669 120.570 -0.006 0.000 2.662 106 I HA 0.067 4.239 4.170 0.003 0.000 0.285 106 I C -1.594 174.540 176.117 0.029 0.000 1.161 106 I CA -1.044 60.276 61.300 0.034 0.000 1.415 106 I CB 0.281 38.342 38.000 0.102 0.000 1.385 106 I HN 0.035 nan 8.210 nan 0.000 0.552 107 P HA 0.045 nan 4.420 nan 0.000 0.271 107 P C -0.815 176.509 177.300 0.039 0.000 1.535 107 P CA 0.541 63.645 63.100 0.006 0.000 0.820 107 P CB -0.157 31.531 31.700 -0.020 0.000 1.606 108 K N 0.378 120.816 120.400 0.063 0.000 2.482 108 K HA 0.415 4.737 4.320 0.003 0.000 0.251 108 K C -2.883 173.775 176.600 0.097 0.000 0.936 108 K CA -2.633 53.704 56.287 0.083 0.000 0.791 108 K CB 1.809 34.367 32.500 0.096 0.000 1.213 108 K HN -0.204 nan 8.250 nan 0.000 0.428 109 P HA -0.034 nan 4.420 nan 0.000 0.262 109 P C -0.942 176.436 177.300 0.131 0.000 1.182 109 P CA -0.211 62.954 63.100 0.108 0.000 0.761 109 P CB 0.507 32.275 31.700 0.113 0.000 0.795 110 V N 5.943 125.940 119.914 0.138 0.000 2.357 110 V HA 0.351 4.474 4.120 0.003 0.000 0.284 110 V C 0.354 176.540 176.094 0.153 0.000 1.018 110 V CA -0.349 62.058 62.300 0.179 0.000 0.841 110 V CB 1.027 32.984 31.823 0.223 0.000 0.991 110 V HN 0.406 nan 8.190 nan 0.000 0.437 111 I N 4.011 124.673 120.570 0.153 0.000 2.354 111 I HA 0.610 4.782 4.170 0.003 0.000 0.292 111 I C 0.565 176.754 176.117 0.119 0.000 0.989 111 I CA -0.529 60.844 61.300 0.121 0.000 1.188 111 I CB 1.805 39.875 38.000 0.116 0.000 1.342 111 I HN 0.659 nan 8.210 nan 0.000 0.457 112 A N 7.850 130.715 122.820 0.074 0.000 2.279 112 A HA 0.416 4.738 4.320 0.003 0.000 0.306 112 A C -0.043 177.516 177.584 -0.042 0.000 1.300 112 A CA -0.383 51.683 52.037 0.049 0.000 0.925 112 A CB 0.255 19.205 19.000 -0.082 0.000 1.152 112 A HN 0.827 nan 8.150 nan 0.000 0.544 113 M N 5.205 124.835 119.600 0.050 0.000 2.852 113 M HA 0.266 4.748 4.480 0.003 0.000 0.321 113 M C -1.106 175.204 176.300 0.016 0.000 1.337 113 M CA -0.283 55.017 55.300 0.001 0.000 1.406 113 M CB -0.302 32.313 32.600 0.025 0.000 1.152 113 M HN 0.384 nan 8.290 nan 0.000 0.508 114 V N 3.933 123.763 119.914 -0.140 0.000 2.470 114 V HA 0.263 4.385 4.120 0.003 0.000 0.276 114 V C 0.867 176.917 176.094 -0.074 0.000 1.040 114 V CA 0.166 62.361 62.300 -0.175 0.000 1.008 114 V CB 0.367 32.014 31.823 -0.292 0.000 0.990 114 V HN 0.713 nan 8.190 nan 0.000 0.477 115 K N 2.838 123.233 120.400 -0.009 0.000 3.045 115 K HA 0.700 5.022 4.320 0.003 0.000 0.211 115 K C 0.417 176.971 176.600 -0.076 0.000 1.141 115 K CA 0.267 56.525 56.287 -0.048 0.000 1.036 115 K CB 0.921 33.407 32.500 -0.023 0.000 0.851 115 K HN 1.376 nan 8.250 nan 0.000 0.462 116 G N -0.656 108.052 108.800 -0.153 0.000 2.553 116 G HA2 0.182 4.144 3.960 0.003 0.000 0.106 116 G HA3 0.182 4.144 3.960 0.003 0.000 0.106 116 G C -1.359 173.349 174.900 -0.321 0.000 1.126 116 G CA -0.665 44.298 45.100 -0.229 0.000 1.075 116 G HN 0.291 nan 8.290 nan 0.000 0.472 117 Y N 1.871 122.102 120.300 -0.115 0.000 2.496 117 Y HA 0.465 5.017 4.550 0.003 0.000 0.334 117 Y C 0.891 176.758 175.900 -0.056 0.000 1.080 117 Y CA 0.777 58.804 58.100 -0.122 0.000 1.355 117 Y CB 1.348 39.769 38.460 -0.065 0.000 1.193 117 Y HN 0.734 nan 8.280 nan 0.000 0.523 118 A N 4.682 127.495 122.820 -0.011 0.000 2.802 118 A HA 0.616 4.938 4.320 0.003 0.000 0.344 118 A C -0.872 176.816 177.584 0.173 0.000 1.215 118 A CA -0.555 51.576 52.037 0.156 0.000 0.821 118 A CB -0.421 18.602 19.000 0.039 0.000 1.099 118 A HN 0.561 nan 8.150 nan 0.000 0.479 119 V N -0.445 119.572 119.914 0.172 0.000 2.960 119 V HA 0.990 5.113 4.120 0.003 0.000 0.315 119 V C 0.862 177.012 176.094 0.093 0.000 1.087 119 V CA 0.063 62.434 62.300 0.118 0.000 0.982 119 V CB 0.733 32.604 31.823 0.081 0.000 1.039 119 V HN 2.261 nan 8.190 nan 0.000 0.437 120 G N 2.483 111.315 108.800 0.054 0.000 2.561 120 G HA2 -0.177 3.785 3.960 0.003 0.000 0.289 120 G HA3 -0.177 3.785 3.960 0.003 0.000 0.289 120 G C 1.021 176.006 174.900 0.142 0.000 1.169 120 G CA 0.689 45.829 45.100 0.065 0.000 0.980 120 G HN 2.074 nan 8.290 nan 0.000 0.550 121 G N 0.419 109.324 108.800 0.175 0.000 2.432 121 G HA2 0.215 4.177 3.960 0.003 0.000 0.219 121 G HA3 0.215 4.177 3.960 0.003 0.000 0.219 121 G C 1.923 177.039 174.900 0.361 0.000 1.135 121 G CA 2.037 47.325 45.100 0.313 0.000 0.767 121 G HN 1.831 nan 8.290 nan 0.000 0.550 122 G N 0.846 109.830 108.800 0.307 0.000 2.442 122 G HA2 -0.305 3.657 3.960 0.003 0.000 0.219 122 G HA3 -0.305 3.657 3.960 0.003 0.000 0.219 122 G C 1.708 176.869 174.900 0.435 0.000 1.141 122 G CA 1.242 46.560 45.100 0.363 0.000 0.763 122 G HN 0.512 nan 8.290 nan 0.000 0.554 123 N N -0.074 118.809 118.700 0.306 0.000 2.270 123 N HA -0.067 4.675 4.740 0.003 0.000 0.181 123 N C 2.216 177.862 175.510 0.226 0.000 1.016 123 N CA 1.007 54.216 53.050 0.265 0.000 0.870 123 N CB -0.084 38.509 38.487 0.177 0.000 0.979 123 N HN 0.149 nan 8.380 nan 0.000 0.431 124 V N 0.921 120.976 119.914 0.235 0.000 2.358 124 V HA -0.180 3.942 4.120 0.003 0.000 0.246 124 V C 2.255 178.459 176.094 0.183 0.000 1.047 124 V CA 1.211 63.649 62.300 0.231 0.000 1.035 124 V CB -0.608 31.379 31.823 0.273 0.000 0.658 124 V HN 0.303 nan 8.190 nan 0.000 0.452 125 L N 0.817 122.166 121.223 0.209 0.000 2.083 125 L HA -0.192 4.150 4.340 0.003 0.000 0.209 125 L C 2.478 179.488 176.870 0.233 0.000 1.083 125 L CA 2.029 56.976 54.840 0.177 0.000 0.752 125 L CB -0.846 41.336 42.059 0.204 0.000 0.899 125 L HN 0.492 nan 8.230 nan 0.000 0.433 126 N N 0.573 119.445 118.700 0.286 0.000 2.106 126 N HA -0.171 4.571 4.740 0.003 0.000 0.188 126 N C 1.779 177.328 175.510 0.065 0.000 1.029 126 N CA 1.927 55.047 53.050 0.115 0.000 0.848 126 N CB -0.225 38.273 38.487 0.017 0.000 1.007 126 N HN 0.233 nan 8.380 nan 0.000 0.423 127 V N -1.624 118.349 119.914 0.097 0.000 2.548 127 V HA -0.006 4.116 4.120 0.003 0.000 0.249 127 V C 2.158 178.361 176.094 0.181 0.000 1.055 127 V CA 1.666 64.043 62.300 0.128 0.000 1.065 127 V CB -0.946 30.982 31.823 0.176 0.000 0.681 127 V HN 0.212 nan 8.190 nan 0.000 0.462 128 V N 0.316 120.254 119.914 0.039 0.000 2.809 128 V HA 0.027 4.149 4.120 0.003 0.000 0.256 128 V C 1.467 177.494 176.094 -0.111 0.000 1.080 128 V CA 0.791 62.977 62.300 -0.190 0.000 1.102 128 V CB -0.574 31.048 31.823 -0.335 0.000 0.705 128 V HN 0.747 nan 8.190 nan 0.000 0.475 129 C N 2.025 121.326 119.300 0.002 0.000 2.648 129 C HA 0.076 4.538 4.460 0.003 0.000 0.419 129 C C 1.725 176.755 174.990 0.066 0.000 1.352 129 C CA -0.036 59.008 59.018 0.044 0.000 1.816 129 C CB -0.121 27.674 27.740 0.091 0.000 2.598 129 C HN 0.688 nan 8.230 nan 0.000 0.598 130 D N 1.470 121.914 120.400 0.073 0.000 2.126 130 D HA -0.114 4.528 4.640 0.003 0.000 0.190 130 D C 0.236 176.595 176.300 0.098 0.000 1.001 130 D CA 1.470 55.526 54.000 0.094 0.000 0.841 130 D CB -0.036 40.820 40.800 0.094 0.000 0.949 130 D HN 0.518 nan 8.370 nan 0.000 0.446 131 L N -1.220 120.062 121.223 0.098 0.000 2.323 131 L HA 0.545 4.887 4.340 0.003 0.000 0.265 131 L C -0.543 176.349 176.870 0.036 0.000 1.012 131 L CA -0.768 54.129 54.840 0.095 0.000 0.820 131 L CB 2.481 44.647 42.059 0.179 0.000 1.334 131 L HN -0.277 nan 8.230 nan 0.000 0.427 132 T N 2.435 116.978 114.554 -0.019 0.000 2.881 132 T HA 0.527 4.880 4.350 0.003 0.000 0.291 132 T C -0.601 174.005 174.700 -0.156 0.000 0.990 132 T CA -0.339 61.707 62.100 -0.090 0.000 0.976 132 T CB 1.310 70.100 68.868 -0.130 0.000 0.970 132 T HN 0.158 nan 8.240 nan 0.000 0.438 133 I N 3.146 123.598 120.570 -0.197 0.000 2.321 133 I HA 0.579 4.751 4.170 0.003 0.000 0.291 133 I C 0.451 176.468 176.117 -0.167 0.000 0.998 133 I CA -0.929 60.199 61.300 -0.286 0.000 1.227 133 I CB 0.629 38.403 38.000 -0.377 0.000 1.368 133 I HN 0.691 nan 8.210 nan 0.000 0.466 134 A N 5.678 128.419 122.820 -0.132 0.000 2.288 134 A HA 0.817 5.140 4.320 0.003 0.000 0.320 134 A C 0.178 177.722 177.584 -0.066 0.000 1.217 134 A CA -0.564 51.455 52.037 -0.029 0.000 0.840 134 A CB 1.016 20.068 19.000 0.087 0.000 1.179 134 A HN 0.806 nan 8.150 nan 0.000 0.504 135 A N 2.093 124.872 122.820 -0.070 0.000 2.371 135 A HA 0.461 4.783 4.320 0.003 0.000 0.257 135 A C 1.084 178.627 177.584 -0.068 0.000 1.089 135 A CA 0.135 52.125 52.037 -0.078 0.000 0.794 135 A CB 0.178 19.126 19.000 -0.086 0.000 1.029 135 A HN 0.955 nan 8.150 nan 0.000 0.488 136 D N 1.385 121.747 120.400 -0.062 0.000 2.228 136 D HA -0.279 4.363 4.640 0.003 0.000 0.203 136 D C 1.139 177.390 176.300 -0.082 0.000 0.988 136 D CA 1.820 55.788 54.000 -0.054 0.000 0.864 136 D CB -0.663 40.109 40.800 -0.046 0.000 0.928 136 D HN 0.765 nan 8.370 nan 0.000 0.469 137 N N 0.294 118.929 118.700 -0.109 0.000 2.364 137 N HA -0.067 4.675 4.740 0.003 0.000 0.183 137 N C 0.421 175.783 175.510 -0.246 0.000 1.022 137 N CA 0.424 53.380 53.050 -0.157 0.000 0.883 137 N CB -0.042 38.359 38.487 -0.144 0.000 0.965 137 N HN 0.218 nan 8.380 nan 0.000 0.438 138 A N 0.833 123.506 122.820 -0.245 0.000 2.511 138 A HA 0.342 4.664 4.320 0.003 0.000 0.242 138 A C -0.422 176.867 177.584 -0.491 0.000 1.069 138 A CA 0.266 52.045 52.037 -0.430 0.000 0.763 138 A CB 0.255 18.990 19.000 -0.443 0.000 1.001 138 A HN 0.265 nan 8.150 nan 0.000 0.498 139 I N 1.713 121.879 120.570 -0.675 0.000 2.466 139 I HA 0.474 4.646 4.170 0.003 0.000 0.289 139 I C -0.955 174.881 176.117 -0.468 0.000 1.026 139 I CA 0.185 61.219 61.300 -0.443 0.000 1.078 139 I CB 1.618 39.398 38.000 -0.367 0.000 1.249 139 I HN 0.553 nan 8.210 nan 0.000 0.429 140 F N 3.784 123.773 119.950 0.064 0.000 2.492 140 F HA 0.911 5.441 4.527 0.004 0.000 0.327 140 F C 0.725 176.620 175.800 0.158 0.000 1.079 140 F CA -0.617 57.431 58.000 0.081 0.000 0.967 140 F CB 2.259 41.270 39.000 0.018 0.000 1.169 140 F HN 0.488 nan 8.300 nan 0.000 0.472 141 G N 1.268 110.229 108.800 0.267 0.000 2.387 141 G HA2 0.422 4.384 3.960 0.003 0.000 0.294 141 G HA3 0.422 4.384 3.960 0.003 0.000 0.294 141 G C -2.369 172.522 174.900 -0.015 0.000 1.509 141 G CA -0.951 44.246 45.100 0.161 0.000 0.806 141 G HN 0.305 nan 8.290 nan 0.000 0.546 142 Q N -0.026 119.675 119.800 -0.166 0.000 2.312 142 Q HA 0.569 4.911 4.340 0.003 0.000 0.263 142 Q C 0.425 176.362 176.000 -0.106 0.000 0.995 142 Q CA -0.332 55.273 55.803 -0.329 0.000 0.853 142 Q CB 1.870 29.960 28.738 -1.080 0.000 1.300 142 Q HN 0.846 nan 8.270 nan 0.000 0.448 143 T N -3.084 111.466 114.554 -0.007 0.000 3.043 143 T HA 0.140 4.492 4.350 0.003 0.000 0.272 143 T C 1.459 176.242 174.700 0.138 0.000 0.990 143 T CA 0.384 62.519 62.100 0.060 0.000 0.897 143 T CB 0.286 69.172 68.868 0.029 0.000 1.111 143 T HN 0.596 nan 8.240 nan 0.000 0.529 144 G N 3.661 112.608 108.800 0.245 0.000 2.719 144 G HA2 -0.231 3.731 3.960 0.003 0.000 0.219 144 G HA3 -0.231 3.731 3.960 0.003 0.000 0.219 144 G C -0.237 174.831 174.900 0.280 0.000 1.234 144 G CA 1.385 46.690 45.100 0.342 0.000 0.788 144 G HN 0.521 nan 8.290 nan 0.000 0.619 145 P HA 0.083 nan 4.420 nan 0.000 0.236 145 P C 1.239 178.622 177.300 0.139 0.000 1.172 145 P CA 2.105 65.334 63.100 0.215 0.000 0.759 145 P CB -0.147 31.676 31.700 0.205 0.000 0.843 146 K N -0.145 120.330 120.400 0.125 0.000 2.334 146 K HA 0.190 4.512 4.320 0.003 0.000 0.195 146 K C 1.572 178.209 176.600 0.061 0.000 1.045 146 K CA 0.669 57.002 56.287 0.078 0.000 1.004 146 K CB -0.560 31.976 32.500 0.061 0.000 0.837 146 K HN 0.112 nan 8.250 nan 0.000 0.510 147 V N 0.719 120.678 119.914 0.075 0.000 3.176 147 V HA 0.412 4.534 4.120 0.003 0.000 0.332 147 V C 0.846 176.974 176.094 0.057 0.000 1.414 147 V CA 0.652 62.982 62.300 0.050 0.000 1.133 147 V CB -0.306 31.536 31.823 0.031 0.000 1.088 147 V HN 0.920 nan 8.190 nan 0.000 0.473 148 G N 1.179 110.030 108.800 0.084 0.000 2.314 148 G HA2 -0.210 3.753 3.960 0.003 0.000 0.292 148 G HA3 -0.210 3.753 3.960 0.003 0.000 0.292 148 G C 0.055 175.005 174.900 0.083 0.000 1.059 148 G CA 0.882 46.035 45.100 0.088 0.000 0.982 148 G HN 0.983 nan 8.290 nan 0.000 0.505 149 S N -1.172 114.611 115.700 0.138 0.000 2.688 149 S HA 0.961 5.433 4.470 0.003 0.000 0.275 149 S C -1.055 173.696 174.600 0.253 0.000 1.175 149 S CA 0.016 58.248 58.200 0.054 0.000 0.818 149 S CB 1.421 64.641 63.200 0.035 0.000 1.157 149 S HN 1.792 nan 8.310 nan 0.000 0.482 150 F N 0.037 120.059 119.950 0.121 0.000 2.714 150 F HA 0.475 5.003 4.527 0.001 0.000 0.313 150 F C -1.648 174.175 175.800 0.039 0.000 1.104 150 F CA -0.913 57.143 58.000 0.093 0.000 1.005 150 F CB 0.773 39.722 39.000 -0.085 0.000 1.268 150 F HN 0.421 nan 8.300 nan 0.000 0.449 151 D N 2.367 122.904 120.400 0.228 0.000 2.473 151 D HA 0.528 5.171 4.640 0.003 0.000 0.226 151 D C 0.401 176.681 176.300 -0.034 0.000 1.089 151 D CA 0.109 54.209 54.000 0.167 0.000 0.883 151 D CB 1.901 42.918 40.800 0.362 0.000 1.029 151 D HN 0.852 nan 8.370 nan 0.000 0.517 152 A N 2.851 125.708 122.820 0.061 0.000 2.275 152 A HA 0.343 4.665 4.320 0.003 0.000 0.212 152 A C 1.432 178.982 177.584 -0.058 0.000 1.201 152 A CA 0.625 52.628 52.037 -0.056 0.000 0.843 152 A CB 0.326 19.358 19.000 0.052 0.000 0.873 152 A HN 0.535 nan 8.150 nan 0.000 0.492 153 G N -1.039 107.744 108.800 -0.028 0.000 2.908 153 G HA2 0.119 4.081 3.960 0.003 0.000 0.188 153 G HA3 0.119 4.081 3.960 0.003 0.000 0.188 153 G C 0.988 175.838 174.900 -0.082 0.000 1.903 153 G CA 0.414 45.442 45.100 -0.121 0.000 0.883 153 G HN 0.360 nan 8.290 nan 0.000 0.515 154 Y N 1.261 121.604 120.300 0.071 0.000 2.421 154 Y HA 0.030 4.583 4.550 0.005 0.000 0.292 154 Y C 2.933 178.957 175.900 0.206 0.000 1.136 154 Y CA 0.444 58.605 58.100 0.103 0.000 1.255 154 Y CB 0.057 38.508 38.460 -0.014 0.000 0.991 154 Y HN 0.333 nan 8.280 nan 0.000 0.552 155 G N -1.459 107.559 108.800 0.363 0.000 2.484 155 G HA2 -0.124 3.838 3.960 0.003 0.000 0.218 155 G HA3 -0.124 3.838 3.960 0.003 0.000 0.218 155 G C 1.492 176.728 174.900 0.561 0.000 1.130 155 G CA 1.154 46.562 45.100 0.513 0.000 0.784 155 G HN 0.309 nan 8.290 nan 0.000 0.543 156 S N -0.152 115.681 115.700 0.222 0.000 2.783 156 S HA 0.212 4.684 4.470 0.003 0.000 0.205 156 S C 2.440 177.078 174.600 0.063 0.000 0.910 156 S CA 0.532 58.766 58.200 0.058 0.000 0.861 156 S CB -0.675 62.387 63.200 -0.229 0.000 0.830 156 S HN 0.363 nan 8.310 nan 0.000 0.630 157 G N 0.618 109.443 108.800 0.041 0.000 2.491 157 G HA2 -0.282 3.680 3.960 0.003 0.000 0.218 157 G HA3 -0.282 3.680 3.960 0.003 0.000 0.218 157 G C 1.282 176.242 174.900 0.099 0.000 1.180 157 G CA 1.223 46.349 45.100 0.043 0.000 0.774 157 G HN 0.483 nan 8.290 nan 0.000 0.562 158 Y N 0.404 120.760 120.300 0.094 0.000 2.352 158 Y HA 0.048 4.597 4.550 -0.001 0.000 0.292 158 Y C 2.464 178.406 175.900 0.070 0.000 1.136 158 Y CA 1.107 59.283 58.100 0.127 0.000 1.227 158 Y CB -0.030 38.584 38.460 0.257 0.000 0.991 158 Y HN 0.159 nan 8.280 nan 0.000 0.545 159 L N 0.435 121.740 121.223 0.137 0.000 2.056 159 L HA -0.089 4.253 4.340 0.003 0.000 0.207 159 L C 2.466 179.272 176.870 -0.107 0.000 1.078 159 L CA 2.062 56.924 54.840 0.036 0.000 0.749 159 L CB -1.093 41.066 42.059 0.167 0.000 0.901 159 L HN 0.199 nan 8.230 nan 0.000 0.433 160 A N -0.421 122.304 122.820 -0.158 0.000 1.978 160 A HA -0.178 4.144 4.320 0.003 0.000 0.220 160 A C 2.023 179.497 177.584 -0.184 0.000 1.170 160 A CA 1.360 53.221 52.037 -0.293 0.000 0.636 160 A CB -0.561 17.978 19.000 -0.768 0.000 0.810 160 A HN 0.492 nan 8.150 nan 0.000 0.448 161 R N -0.587 119.798 120.500 -0.193 0.000 2.328 161 R HA 0.214 4.556 4.340 0.003 0.000 0.200 161 R C 0.988 177.132 176.300 -0.260 0.000 0.983 161 R CA 0.527 56.506 56.100 -0.202 0.000 1.062 161 R CB -0.502 29.648 30.300 -0.250 0.000 0.956 161 R HN 0.652 nan 8.270 nan 0.000 0.479 162 I N -0.675 119.748 120.570 -0.245 0.000 3.518 162 I HA -0.074 4.098 4.170 0.003 0.000 0.260 162 I C 1.915 177.947 176.117 -0.142 0.000 1.148 162 I CA 0.307 61.485 61.300 -0.204 0.000 1.440 162 I CB 0.068 37.938 38.000 -0.216 0.000 1.485 162 I HN -0.153 nan 8.210 nan 0.000 0.456 163 V N -0.879 118.949 119.914 -0.142 0.000 3.354 163 V HA 0.539 4.661 4.120 0.003 0.000 0.258 163 V C 0.866 176.906 176.094 -0.089 0.000 1.159 163 V CA 0.364 62.589 62.300 -0.126 0.000 1.125 163 V CB -0.821 30.907 31.823 -0.159 0.000 0.774 163 V HN 0.545 nan 8.190 nan 0.000 0.464 164 G N -0.427 108.329 108.800 -0.073 0.000 2.712 164 G HA2 -0.159 3.803 3.960 0.003 0.000 0.686 164 G HA3 -0.159 3.803 3.960 0.003 0.000 0.686 164 G C -0.241 174.650 174.900 -0.014 0.000 1.181 164 G CA 0.173 45.266 45.100 -0.012 0.000 0.762 164 G HN 0.487 nan 8.290 nan 0.000 0.641 165 H N 1.022 120.066 119.070 -0.044 0.000 2.319 165 H HA -0.069 4.487 4.556 0.001 0.000 0.299 165 H C 2.750 178.042 175.328 -0.060 0.000 1.092 165 H CA 2.169 58.192 56.048 -0.041 0.000 1.302 165 H CB 0.176 29.918 29.762 -0.033 0.000 1.373 165 H HN 0.460 nan 8.280 nan 0.000 0.497 166 K N 0.563 120.996 120.400 0.055 0.000 2.044 166 K HA -0.155 4.167 4.320 0.003 0.000 0.210 166 K C 2.041 178.608 176.600 -0.055 0.000 1.049 166 K CA 1.093 57.374 56.287 -0.010 0.000 0.927 166 K CB -0.098 32.401 32.500 -0.002 0.000 0.713 166 K HN 0.244 nan 8.250 nan 0.000 0.443 167 K N 0.443 120.806 120.400 -0.062 0.000 2.097 167 K HA -0.008 4.314 4.320 0.003 0.000 0.205 167 K C 2.155 178.685 176.600 -0.118 0.000 1.050 167 K CA 1.053 57.281 56.287 -0.099 0.000 0.938 167 K CB -0.237 32.187 32.500 -0.126 0.000 0.718 167 K HN 0.143 nan 8.250 nan 0.000 0.442 168 A N 1.736 124.496 122.820 -0.099 0.000 1.898 168 A HA -0.148 4.175 4.320 0.003 0.000 0.216 168 A C 2.131 179.729 177.584 0.025 0.000 1.181 168 A CA 1.073 53.092 52.037 -0.029 0.000 0.620 168 A CB -0.276 18.686 19.000 -0.065 0.000 0.819 168 A HN 0.157 nan 8.150 nan 0.000 0.442 169 R N -0.227 120.193 120.500 -0.134 0.000 2.105 169 R HA -0.167 4.175 4.340 0.003 0.000 0.239 169 R C 2.110 178.128 176.300 -0.470 0.000 1.135 169 R CA 1.522 57.354 56.100 -0.448 0.000 0.967 169 R CB -0.652 29.374 30.300 -0.456 0.000 0.861 169 R HN 0.839 nan 8.270 nan 0.000 0.442 170 E N 1.203 121.292 120.200 -0.185 0.000 2.031 170 E HA -0.170 4.182 4.350 0.003 0.000 0.193 170 E C 2.091 178.735 176.600 0.074 0.000 0.994 170 E CA 1.419 57.796 56.400 -0.038 0.000 0.800 170 E CB -0.115 29.595 29.700 0.015 0.000 0.752 170 E HN 0.438 nan 8.360 nan 0.000 0.447 171 I N -2.505 118.081 120.570 0.026 0.000 2.676 171 I HA -0.086 4.086 4.170 0.003 0.000 0.259 171 I C 1.683 177.795 176.117 -0.008 0.000 1.194 171 I CA 0.776 62.093 61.300 0.030 0.000 1.473 171 I CB -0.353 37.529 38.000 -0.196 0.000 1.096 171 I HN 0.140 nan 8.210 nan 0.000 0.443 172 W N -0.225 121.150 121.300 0.124 0.000 2.539 172 W HA 0.026 4.690 4.660 0.006 0.000 0.281 172 W C 2.268 178.992 176.519 0.342 0.000 1.220 172 W CA 0.184 57.659 57.345 0.218 0.000 1.332 172 W CB -0.189 29.405 29.460 0.224 0.000 1.095 172 W HN 0.045 nan 8.180 nan 0.000 0.571 173 Y N -0.257 120.211 120.300 0.280 0.000 2.176 173 Y HA -0.041 4.510 4.550 0.002 0.000 0.291 173 Y C 2.102 178.081 175.900 0.132 0.000 1.122 173 Y CA 0.703 58.909 58.100 0.177 0.000 1.128 173 Y CB -1.274 37.265 38.460 0.130 0.000 1.005 173 Y HN -0.167 nan 8.280 nan 0.000 0.509 174 L N -1.864 119.534 121.223 0.293 0.000 2.341 174 L HA 0.023 4.365 4.340 0.003 0.000 0.214 174 L C 1.102 178.051 176.870 0.131 0.000 1.115 174 L CA 0.523 55.468 54.840 0.175 0.000 0.820 174 L CB -0.416 41.725 42.059 0.138 0.000 0.944 174 L HN 0.226 nan 8.230 nan 0.000 0.452 175 C N 0.611 120.002 119.300 0.152 0.000 4.356 175 C HA -0.193 4.269 4.460 0.003 0.000 0.296 175 C C 1.301 176.322 174.990 0.052 0.000 1.424 175 C CA -0.062 59.016 59.018 0.100 0.000 2.000 175 C CB -2.814 24.985 27.740 0.099 0.000 1.262 175 C HN 0.368 nan 8.230 nan 0.000 0.789 176 R N 0.099 120.616 120.500 0.028 0.000 2.707 176 R HA 0.368 4.710 4.340 0.003 0.000 0.270 176 R C 0.549 176.717 176.300 -0.220 0.000 1.083 176 R CA -0.165 55.845 56.100 -0.150 0.000 1.182 176 R CB 0.469 30.580 30.300 -0.316 0.000 1.084 176 R HN 0.595 nan 8.270 nan 0.000 0.528 177 Q N 0.841 120.477 119.800 -0.274 0.000 2.260 177 Q HA 0.251 4.593 4.340 0.003 0.000 0.242 177 Q C -1.238 174.503 176.000 -0.432 0.000 0.932 177 Q CA -0.043 55.659 55.803 -0.169 0.000 0.891 177 Q CB 1.128 29.839 28.738 -0.045 0.000 1.222 177 Q HN 0.424 nan 8.270 nan 0.000 0.453 178 Y N 1.154 121.494 120.300 0.067 0.000 2.346 178 Y HA 0.160 4.713 4.550 0.005 0.000 0.332 178 Y C -0.112 175.854 175.900 0.110 0.000 0.985 178 Y CA -1.261 56.889 58.100 0.083 0.000 1.112 178 Y CB 1.105 39.621 38.460 0.094 0.000 1.170 178 Y HN 0.689 nan 8.280 nan 0.000 0.447 179 N N 0.713 119.511 118.700 0.162 0.000 2.399 179 N HA 0.320 5.062 4.740 0.003 0.000 0.250 179 N C 1.117 176.732 175.510 0.176 0.000 1.272 179 N CA 0.158 53.266 53.050 0.098 0.000 0.928 179 N CB 0.858 39.360 38.487 0.025 0.000 1.158 179 N HN 0.669 nan 8.380 nan 0.000 0.463 180 A N -0.049 122.849 122.820 0.131 0.000 1.927 180 A HA -0.321 4.001 4.320 0.003 0.000 0.220 180 A C 2.134 179.773 177.584 0.092 0.000 1.185 180 A CA 2.117 54.254 52.037 0.166 0.000 0.639 180 A CB -1.087 17.959 19.000 0.077 0.000 0.820 180 A HN 0.814 nan 8.150 nan 0.000 0.451 181 Q N -0.378 119.457 119.800 0.058 0.000 2.083 181 Q HA -0.094 4.248 4.340 0.003 0.000 0.198 181 Q C 1.885 177.908 176.000 0.039 0.000 0.969 181 Q CA 1.877 57.700 55.803 0.034 0.000 0.838 181 Q CB -0.282 28.469 28.738 0.022 0.000 0.900 181 Q HN 0.768 nan 8.270 nan 0.000 0.436 182 E N -0.546 119.700 120.200 0.077 0.000 2.118 182 E HA -0.201 4.151 4.350 0.003 0.000 0.195 182 E C 1.766 178.392 176.600 0.044 0.000 0.992 182 E CA 0.937 57.400 56.400 0.104 0.000 0.804 182 E CB -0.154 29.680 29.700 0.224 0.000 0.741 182 E HN 0.463 nan 8.360 nan 0.000 0.458 183 A N 0.990 123.829 122.820 0.032 0.000 1.898 183 A HA -0.135 4.187 4.320 0.003 0.000 0.216 183 A C 2.126 179.621 177.584 -0.149 0.000 1.181 183 A CA 0.823 52.781 52.037 -0.131 0.000 0.620 183 A CB -0.438 18.423 19.000 -0.231 0.000 0.819 183 A HN 0.201 nan 8.150 nan 0.000 0.442 184 L N 0.289 121.465 121.223 -0.078 0.000 2.046 184 L HA -0.151 4.191 4.340 0.003 0.000 0.208 184 L C 1.981 178.818 176.870 -0.055 0.000 1.077 184 L CA 2.427 57.227 54.840 -0.067 0.000 0.747 184 L CB -0.521 41.519 42.059 -0.032 0.000 0.896 184 L HN 0.511 nan 8.230 nan 0.000 0.432 185 D N -0.613 119.765 120.400 -0.037 0.000 2.219 185 D HA -0.190 4.453 4.640 0.003 0.000 0.205 185 D C 2.044 178.317 176.300 -0.046 0.000 0.970 185 D CA 1.534 55.517 54.000 -0.028 0.000 0.851 185 D CB 0.168 40.964 40.800 -0.007 0.000 0.943 185 D HN 0.586 nan 8.370 nan 0.000 0.488 186 M N -2.861 116.694 119.600 -0.076 0.000 2.509 186 M HA 0.273 4.755 4.480 0.003 0.000 0.250 186 M C 1.342 177.576 176.300 -0.110 0.000 1.132 186 M CA 1.207 56.447 55.300 -0.100 0.000 1.080 186 M CB 0.794 33.305 32.600 -0.148 0.000 1.408 186 M HN -0.051 nan 8.290 nan 0.000 0.484 187 G N 1.570 110.304 108.800 -0.110 0.000 2.175 187 G HA2 -0.242 3.720 3.960 0.003 0.000 0.244 187 G HA3 -0.242 3.720 3.960 0.003 0.000 0.244 187 G C 0.562 175.377 174.900 -0.142 0.000 0.982 187 G CA 0.364 45.402 45.100 -0.104 0.000 0.641 187 G HN 0.494 nan 8.290 nan 0.000 0.527 188 L N 0.235 121.336 121.223 -0.203 0.000 2.046 188 L HA 0.194 4.536 4.340 0.003 0.000 0.208 188 L C 1.741 178.437 176.870 -0.290 0.000 1.077 188 L CA 2.097 56.773 54.840 -0.273 0.000 0.747 188 L CB -0.089 41.735 42.059 -0.391 0.000 0.896 188 L HN 0.551 nan 8.230 nan 0.000 0.432 189 V N -4.414 115.328 119.914 -0.286 0.000 2.881 189 V HA 0.337 4.459 4.120 0.003 0.000 0.316 189 V C 0.545 176.566 176.094 -0.121 0.000 1.070 189 V CA -0.871 61.285 62.300 -0.240 0.000 0.976 189 V CB 1.525 33.173 31.823 -0.292 0.000 1.038 189 V HN 0.131 nan 8.190 nan 0.000 0.446 190 N N 1.089 119.741 118.700 -0.080 0.000 2.197 190 N HA 0.054 4.796 4.740 0.003 0.000 0.184 190 N C 0.505 176.022 175.510 0.012 0.000 1.030 190 N CA 1.647 54.701 53.050 0.005 0.000 0.851 190 N CB 0.241 38.784 38.487 0.093 0.000 1.003 190 N HN 0.960 nan 8.380 nan 0.000 0.430 191 T N -1.522 112.984 114.554 -0.081 0.000 2.896 191 T HA 0.580 4.932 4.350 0.003 0.000 0.297 191 T C -0.688 173.941 174.700 -0.118 0.000 1.108 191 T CA -0.774 61.273 62.100 -0.089 0.000 1.004 191 T CB 2.661 71.434 68.868 -0.158 0.000 1.159 191 T HN -0.245 nan 8.240 nan 0.000 0.499 192 V N 1.998 121.867 119.914 -0.075 0.000 2.444 192 V HA 0.702 4.824 4.120 0.003 0.000 0.294 192 V C -0.093 175.962 176.094 -0.065 0.000 1.022 192 V CA -0.723 61.540 62.300 -0.062 0.000 0.850 192 V CB 1.238 33.047 31.823 -0.025 0.000 0.992 192 V HN 1.039 nan 8.190 nan 0.000 0.426 193 V N 3.438 123.302 119.914 -0.083 0.000 2.823 193 V HA 0.748 4.870 4.120 0.003 0.000 0.312 193 V C -2.804 173.255 176.094 -0.058 0.000 1.072 193 V CA -3.131 59.128 62.300 -0.069 0.000 0.937 193 V CB 1.891 33.659 31.823 -0.092 0.000 1.013 193 V HN 0.614 nan 8.190 nan 0.000 0.430 194 P HA 0.041 nan 4.420 nan 0.000 0.263 194 P C 0.841 178.111 177.300 -0.050 0.000 1.175 194 P CA 0.055 63.131 63.100 -0.041 0.000 0.761 194 P CB 0.516 32.199 31.700 -0.029 0.000 0.794 195 L N 4.728 125.918 121.223 -0.054 0.000 2.103 195 L HA -0.266 4.076 4.340 0.003 0.000 0.215 195 L C 1.979 178.813 176.870 -0.059 0.000 1.080 195 L CA 2.050 56.853 54.840 -0.062 0.000 0.764 195 L CB -1.048 40.974 42.059 -0.062 0.000 0.890 195 L HN 0.483 nan 8.230 nan 0.000 0.435 196 E N -1.194 118.977 120.200 -0.048 0.000 2.204 196 E HA -0.248 4.105 4.350 0.003 0.000 0.195 196 E C 1.778 178.353 176.600 -0.041 0.000 0.990 196 E CA 1.448 57.822 56.400 -0.043 0.000 0.821 196 E CB -0.336 29.348 29.700 -0.028 0.000 0.750 196 E HN 0.469 nan 8.360 nan 0.000 0.477 197 K N 0.360 120.736 120.400 -0.041 0.000 2.358 197 K HA 0.148 4.470 4.320 0.003 0.000 0.197 197 K C 1.534 178.101 176.600 -0.055 0.000 1.025 197 K CA -0.072 56.194 56.287 -0.034 0.000 1.104 197 K CB 0.787 33.273 32.500 -0.023 0.000 0.855 197 K HN -0.035 nan 8.250 nan 0.000 0.531 198 V N 1.140 121.011 119.914 -0.072 0.000 2.809 198 V HA -0.167 3.955 4.120 0.003 0.000 0.256 198 V C 1.987 178.027 176.094 -0.090 0.000 1.080 198 V CA 1.732 63.976 62.300 -0.093 0.000 1.102 198 V CB 0.139 31.906 31.823 -0.092 0.000 0.705 198 V HN 0.280 nan 8.190 nan 0.000 0.475 199 E N 0.504 120.652 120.200 -0.086 0.000 2.072 199 E HA -0.083 4.269 4.350 0.003 0.000 0.190 199 E C 0.991 177.549 176.600 -0.070 0.000 0.982 199 E CA 1.129 57.471 56.400 -0.097 0.000 0.803 199 E CB -0.145 29.470 29.700 -0.142 0.000 0.755 199 E HN 0.765 nan 8.360 nan 0.000 0.453 200 D N -0.508 119.869 120.400 -0.038 0.000 2.181 200 D HA 0.066 4.708 4.640 0.003 0.000 0.262 200 D C 1.064 177.360 176.300 -0.006 0.000 1.222 200 D CA 0.776 54.774 54.000 -0.003 0.000 0.993 200 D CB 0.034 40.846 40.800 0.020 0.000 1.160 200 D HN 0.124 nan 8.370 nan 0.000 0.528 201 E N -1.812 118.414 120.200 0.043 0.000 4.711 201 E HA -0.361 3.991 4.350 0.003 0.000 0.183 201 E C 1.486 178.115 176.600 0.049 0.000 1.334 201 E CA 2.832 59.261 56.400 0.049 0.000 2.263 201 E CB -1.634 28.009 29.700 -0.096 0.000 1.886 201 E HN 0.432 nan 8.360 nan 0.000 0.347 202 T N 0.086 114.602 114.554 -0.063 0.000 2.746 202 T HA -0.134 4.218 4.350 0.003 0.000 0.267 202 T C 1.748 176.512 174.700 0.105 0.000 1.039 202 T CA 1.851 63.929 62.100 -0.036 0.000 1.142 202 T CB -0.502 68.326 68.868 -0.068 0.000 0.866 202 T HN 0.261 nan 8.240 nan 0.000 0.444 203 V N 0.998 120.959 119.914 0.078 0.000 2.427 203 V HA -0.163 3.959 4.120 0.003 0.000 0.248 203 V C 2.588 178.781 176.094 0.164 0.000 1.051 203 V CA 2.146 64.508 62.300 0.104 0.000 1.048 203 V CB -0.450 31.397 31.823 0.040 0.000 0.666 203 V HN 0.372 nan 8.190 nan 0.000 0.456 204 Q N -0.534 119.384 119.800 0.197 0.000 2.061 204 Q HA -0.237 4.105 4.340 0.003 0.000 0.204 204 Q C 2.041 178.201 176.000 0.265 0.000 0.984 204 Q CA 2.681 58.616 55.803 0.221 0.000 0.846 204 Q CB -0.560 28.335 28.738 0.261 0.000 0.902 204 Q HN 0.772 nan 8.270 nan 0.000 0.421 205 W N -0.301 121.011 121.300 0.021 0.000 2.317 205 W HA -0.295 4.366 4.660 0.002 0.000 0.318 205 W C 2.303 178.841 176.519 0.031 0.000 1.227 205 W CA 1.170 58.532 57.345 0.028 0.000 1.269 205 W CB -0.546 28.930 29.460 0.027 0.000 1.155 205 W HN 0.271 nan 8.180 nan 0.000 0.484 206 C N -0.241 119.217 119.300 0.262 0.000 2.432 206 C HA -0.209 4.253 4.460 0.003 0.000 0.277 206 C C 2.708 177.744 174.990 0.078 0.000 1.249 206 C CA 1.313 60.419 59.018 0.148 0.000 1.725 206 C CB -1.366 26.448 27.740 0.123 0.000 2.028 206 C HN 0.332 nan 8.230 nan 0.000 0.477 207 K N 1.039 121.484 120.400 0.075 0.000 2.160 207 K HA -0.236 4.086 4.320 0.003 0.000 0.206 207 K C 1.798 178.377 176.600 -0.035 0.000 1.047 207 K CA 1.752 58.054 56.287 0.025 0.000 0.930 207 K CB -0.231 32.297 32.500 0.047 0.000 0.720 207 K HN 0.557 nan 8.250 nan 0.000 0.450 208 E N 0.050 120.224 120.200 -0.044 0.000 2.216 208 E HA -0.078 4.274 4.350 0.003 0.000 0.192 208 E C 1.848 178.350 176.600 -0.163 0.000 0.988 208 E CA 0.567 56.891 56.400 -0.128 0.000 0.834 208 E CB 0.199 29.804 29.700 -0.158 0.000 0.772 208 E HN 0.285 nan 8.360 nan 0.000 0.479 209 I N 0.355 120.903 120.570 -0.037 0.000 2.286 209 I HA -0.194 3.978 4.170 0.003 0.000 0.245 209 I C 2.098 178.206 176.117 -0.015 0.000 1.104 209 I CA 1.153 62.483 61.300 0.051 0.000 1.397 209 I CB -0.802 37.255 38.000 0.094 0.000 1.072 209 I HN 0.254 nan 8.210 nan 0.000 0.417 210 M N 0.405 119.983 119.600 -0.037 0.000 2.632 210 M HA -0.115 4.367 4.480 0.003 0.000 0.256 210 M C 2.011 178.261 176.300 -0.083 0.000 1.080 210 M CA 0.840 56.121 55.300 -0.031 0.000 1.084 210 M CB -0.275 32.315 32.600 -0.016 0.000 1.439 210 M HN 0.132 nan 8.290 nan 0.000 0.509 211 K N 0.503 120.777 120.400 -0.211 0.000 2.228 211 K HA -0.009 4.313 4.320 0.003 0.000 0.202 211 K C -0.164 176.294 176.600 -0.237 0.000 1.051 211 K CA 0.816 56.937 56.287 -0.275 0.000 0.960 211 K CB 0.118 32.363 32.500 -0.424 0.000 0.743 211 K HN 0.380 nan 8.250 nan 0.000 0.458 212 H N -0.445 118.627 119.070 0.003 0.000 2.496 212 H HA 0.110 4.669 4.556 0.004 0.000 0.342 212 H C -0.386 174.955 175.328 0.021 0.000 1.170 212 H CA -0.601 55.452 56.048 0.008 0.000 1.274 212 H CB 1.474 31.238 29.762 0.003 0.000 1.538 212 H HN -0.072 nan 8.280 nan 0.000 0.542 213 S N 2.997 118.799 115.700 0.170 0.000 2.506 213 S HA -0.015 4.457 4.470 0.003 0.000 0.291 213 S C -1.301 173.364 174.600 0.109 0.000 1.230 213 S CA -1.316 56.950 58.200 0.110 0.000 1.107 213 S CB 0.264 63.518 63.200 0.089 0.000 0.942 213 S HN 0.545 nan 8.310 nan 0.000 0.502 214 P HA -0.084 nan 4.420 nan 0.000 0.219 214 P C 1.230 178.586 177.300 0.093 0.000 1.146 214 P CA 1.267 64.420 63.100 0.088 0.000 0.808 214 P CB -0.201 31.543 31.700 0.073 0.000 0.779 215 T N -0.156 114.462 114.554 0.108 0.000 2.896 215 T HA 0.045 4.397 4.350 0.003 0.000 0.263 215 T C 2.079 176.913 174.700 0.223 0.000 1.050 215 T CA 1.315 63.504 62.100 0.148 0.000 1.140 215 T CB -0.676 68.287 68.868 0.160 0.000 0.877 215 T HN 0.070 nan 8.240 nan 0.000 0.457 216 A N 1.314 124.236 122.820 0.168 0.000 1.972 216 A HA 0.046 4.368 4.320 0.003 0.000 0.219 216 A C 2.224 179.899 177.584 0.151 0.000 1.169 216 A CA 1.110 53.238 52.037 0.152 0.000 0.635 216 A CB -0.767 18.277 19.000 0.073 0.000 0.810 216 A HN 0.473 nan 8.150 nan 0.000 0.446 217 L N -0.321 120.973 121.223 0.119 0.000 2.109 217 L HA -0.163 4.179 4.340 0.003 0.000 0.207 217 L C 2.776 179.703 176.870 0.094 0.000 1.086 217 L CA 1.563 56.460 54.840 0.096 0.000 0.760 217 L CB -0.527 41.586 42.059 0.090 0.000 0.910 217 L HN 0.562 nan 8.230 nan 0.000 0.437 218 R N -0.416 120.132 120.500 0.081 0.000 2.115 218 R HA -0.150 4.192 4.340 0.003 0.000 0.230 218 R C 2.114 178.400 176.300 -0.024 0.000 1.111 218 R CA 1.418 57.523 56.100 0.008 0.000 0.976 218 R CB -0.707 29.564 30.300 -0.049 0.000 0.870 218 R HN 0.128 nan 8.270 nan 0.000 0.445 219 F N 1.560 121.525 119.950 0.026 0.000 2.128 219 F HA 0.048 4.575 4.527 0.000 0.000 0.295 219 F C 2.207 178.018 175.800 0.018 0.000 1.100 219 F CA 1.152 59.164 58.000 0.021 0.000 1.260 219 F CB -0.234 38.776 39.000 0.017 0.000 1.009 219 F HN -0.112 nan 8.300 nan 0.000 0.476 220 L N -0.231 121.123 121.223 0.218 0.000 2.083 220 L HA -0.236 4.106 4.340 0.003 0.000 0.209 220 L C 2.423 179.348 176.870 0.093 0.000 1.083 220 L CA 1.419 56.334 54.840 0.125 0.000 0.752 220 L CB -0.566 41.542 42.059 0.082 0.000 0.899 220 L HN 0.071 nan 8.230 nan 0.000 0.433 221 K N 0.310 120.757 120.400 0.078 0.000 2.026 221 K HA -0.172 4.151 4.320 0.003 0.000 0.208 221 K C 2.131 178.758 176.600 0.046 0.000 1.048 221 K CA 1.364 57.684 56.287 0.055 0.000 0.929 221 K CB -0.126 32.398 32.500 0.039 0.000 0.713 221 K HN 0.251 nan 8.250 nan 0.000 0.439 222 A N 0.693 123.533 122.820 0.034 0.000 2.015 222 A HA -0.047 4.275 4.320 0.003 0.000 0.219 222 A C 2.225 179.848 177.584 0.065 0.000 1.163 222 A CA 1.675 53.726 52.037 0.023 0.000 0.646 222 A CB -0.630 18.351 19.000 -0.032 0.000 0.806 222 A HN 0.481 nan 8.150 nan 0.000 0.448 223 A N -0.821 122.058 122.820 0.098 0.000 1.929 223 A HA -0.028 4.294 4.320 0.003 0.000 0.216 223 A C 2.119 179.750 177.584 0.078 0.000 1.176 223 A CA 1.638 53.733 52.037 0.097 0.000 0.628 223 A CB -0.397 18.666 19.000 0.106 0.000 0.816 223 A HN 0.421 nan 8.150 nan 0.000 0.444 224 M N 0.339 119.986 119.600 0.078 0.000 2.254 224 M HA -0.065 4.417 4.480 0.003 0.000 0.265 224 M C 1.341 177.705 176.300 0.106 0.000 1.066 224 M CA 0.960 56.312 55.300 0.087 0.000 1.123 224 M CB -1.342 31.312 32.600 0.090 0.000 1.388 224 M HN 0.414 nan 8.290 nan 0.000 0.425 225 N N 1.074 119.825 118.700 0.086 0.000 2.171 225 N HA -0.017 4.725 4.740 0.003 0.000 0.184 225 N C 1.729 177.292 175.510 0.089 0.000 1.021 225 N CA 1.467 54.567 53.050 0.084 0.000 0.854 225 N CB -0.328 38.181 38.487 0.037 0.000 0.994 225 N HN 0.317 nan 8.380 nan 0.000 0.426 226 A N 0.929 123.792 122.820 0.073 0.000 2.121 226 A HA -0.153 4.169 4.320 0.003 0.000 0.218 226 A C 1.910 179.535 177.584 0.068 0.000 1.154 226 A CA 1.535 53.611 52.037 0.065 0.000 0.679 226 A CB -0.502 18.534 19.000 0.059 0.000 0.795 226 A HN 0.307 nan 8.150 nan 0.000 0.458 227 D N -0.309 120.137 120.400 0.077 0.000 2.117 227 D HA -0.146 4.497 4.640 0.003 0.000 0.198 227 D C 2.010 178.361 176.300 0.084 0.000 0.982 227 D CA 2.383 56.427 54.000 0.072 0.000 0.828 227 D CB 0.032 40.876 40.800 0.072 0.000 0.967 227 D HN 0.457 nan 8.370 nan 0.000 0.464 228 T N -3.716 110.908 114.554 0.118 0.000 3.056 228 T HA 0.080 4.432 4.350 0.003 0.000 0.241 228 T C 0.889 175.663 174.700 0.123 0.000 1.006 228 T CA 0.074 62.258 62.100 0.141 0.000 1.115 228 T CB -0.199 68.812 68.868 0.239 0.000 0.939 228 T HN -0.146 nan 8.240 nan 0.000 0.462 229 D N 2.027 122.502 120.400 0.124 0.000 2.413 229 D HA 0.402 5.044 4.640 0.003 0.000 0.237 229 D C 1.648 177.985 176.300 0.062 0.000 1.171 229 D CA 0.547 54.608 54.000 0.102 0.000 0.839 229 D CB -0.369 40.507 40.800 0.128 0.000 0.950 229 D HN 0.574 nan 8.370 nan 0.000 0.499 230 G N 1.168 110.000 108.800 0.053 0.000 2.699 230 G HA2 -0.400 3.562 3.960 0.003 0.000 0.351 230 G HA3 -0.400 3.562 3.960 0.003 0.000 0.351 230 G C 0.923 175.842 174.900 0.031 0.000 1.191 230 G CA 0.659 45.780 45.100 0.036 0.000 0.953 230 G HN 0.404 nan 8.290 nan 0.000 0.557 231 L N 1.846 123.083 121.223 0.023 0.000 2.529 231 L HA 0.629 4.971 4.340 0.003 0.000 0.223 231 L C 2.988 179.869 176.870 0.018 0.000 1.113 231 L CA 2.109 56.960 54.840 0.018 0.000 0.861 231 L CB -0.307 41.759 42.059 0.011 0.000 1.012 231 L HN 0.749 nan 8.230 nan 0.000 0.461 232 A N -1.146 121.688 122.820 0.024 0.000 2.021 232 A HA 0.167 4.489 4.320 0.003 0.000 0.216 232 A C 2.206 179.807 177.584 0.028 0.000 1.163 232 A CA 0.999 53.051 52.037 0.025 0.000 0.676 232 A CB -0.813 18.207 19.000 0.034 0.000 0.818 232 A HN 0.399 nan 8.150 nan 0.000 0.453 233 G N -0.429 108.395 108.800 0.039 0.000 2.408 233 G HA2 -0.009 3.953 3.960 0.003 0.000 0.215 233 G HA3 -0.009 3.953 3.960 0.003 0.000 0.215 233 G C 1.431 176.350 174.900 0.031 0.000 1.156 233 G CA 0.874 45.997 45.100 0.039 0.000 0.793 233 G HN 0.380 nan 8.290 nan 0.000 0.535 234 L N 0.334 121.575 121.223 0.031 0.000 2.131 234 L HA -0.030 4.312 4.340 0.003 0.000 0.210 234 L C 2.852 179.733 176.870 0.020 0.000 1.092 234 L CA 1.756 56.614 54.840 0.029 0.000 0.759 234 L CB -0.219 41.855 42.059 0.026 0.000 0.903 234 L HN 0.328 nan 8.230 nan 0.000 0.435 235 Q N -0.911 118.896 119.800 0.011 0.000 2.061 235 Q HA -0.307 4.036 4.340 0.003 0.000 0.204 235 Q C 2.253 178.247 176.000 -0.010 0.000 0.984 235 Q CA 2.189 57.993 55.803 0.001 0.000 0.846 235 Q CB -0.156 28.581 28.738 -0.001 0.000 0.902 235 Q HN 0.646 nan 8.270 nan 0.000 0.421 236 Q N -0.612 119.180 119.800 -0.013 0.000 2.050 236 Q HA -0.172 4.170 4.340 0.003 0.000 0.202 236 Q C 2.205 178.168 176.000 -0.060 0.000 0.980 236 Q CA 1.316 57.096 55.803 -0.039 0.000 0.840 236 Q CB 0.003 28.721 28.738 -0.032 0.000 0.898 236 Q HN 0.430 nan 8.270 nan 0.000 0.424 237 M N -0.182 119.410 119.600 -0.014 0.000 2.082 237 M HA -0.212 4.270 4.480 0.003 0.000 0.258 237 M C 2.272 178.599 176.300 0.045 0.000 1.069 237 M CA 1.660 56.979 55.300 0.033 0.000 1.102 237 M CB -0.848 31.808 32.600 0.094 0.000 1.336 237 M HN 0.350 nan 8.290 nan 0.000 0.404 238 A N -0.043 122.795 122.820 0.031 0.000 1.902 238 A HA -0.071 4.251 4.320 0.003 0.000 0.217 238 A C 2.345 179.935 177.584 0.011 0.000 1.181 238 A CA 2.047 54.102 52.037 0.031 0.000 0.623 238 A CB -1.429 17.579 19.000 0.014 0.000 0.818 238 A HN 0.557 nan 8.150 nan 0.000 0.443 239 G N -0.523 108.259 108.800 -0.029 0.000 2.408 239 G HA2 -0.196 3.766 3.960 0.003 0.000 0.217 239 G HA3 -0.196 3.766 3.960 0.003 0.000 0.217 239 G C 1.152 176.001 174.900 -0.085 0.000 1.150 239 G CA 1.124 46.196 45.100 -0.047 0.000 0.776 239 G HN 0.488 nan 8.290 nan 0.000 0.542 240 D N 0.962 121.243 120.400 -0.199 0.000 2.149 240 D HA 0.013 4.656 4.640 0.003 0.000 0.201 240 D C 2.815 179.031 176.300 -0.141 0.000 0.972 240 D CA 1.006 54.754 54.000 -0.420 0.000 0.835 240 D CB -0.191 39.956 40.800 -1.089 0.000 0.966 240 D HN 0.304 nan 8.370 nan 0.000 0.476 241 A N 0.900 123.789 122.820 0.116 0.000 1.845 241 A HA -0.163 4.159 4.320 0.003 0.000 0.215 241 A C 2.389 180.120 177.584 0.246 0.000 1.195 241 A CA 2.195 54.439 52.037 0.346 0.000 0.616 241 A CB -1.082 18.068 19.000 0.250 0.000 0.832 241 A HN 0.182 nan 8.150 nan 0.000 0.443 242 T N 0.460 115.108 114.554 0.156 0.000 2.737 242 T HA -0.158 4.194 4.350 0.003 0.000 0.269 242 T C 1.781 176.611 174.700 0.216 0.000 1.040 242 T CA 1.565 63.776 62.100 0.185 0.000 1.142 242 T CB -0.402 68.525 68.868 0.099 0.000 0.861 242 T HN 0.323 nan 8.240 nan 0.000 0.456 243 L N 0.078 121.381 121.223 0.132 0.000 2.027 243 L HA -0.041 4.301 4.340 0.003 0.000 0.206 243 L C 2.416 179.412 176.870 0.210 0.000 1.074 243 L CA 0.857 55.764 54.840 0.112 0.000 0.745 243 L CB -0.327 41.742 42.059 0.016 0.000 0.898 243 L HN 0.228 nan 8.230 nan 0.000 0.433 244 L N -1.410 119.960 121.223 0.246 0.000 2.109 244 L HA -0.245 4.097 4.340 0.003 0.000 0.207 244 L C 2.399 179.419 176.870 0.249 0.000 1.086 244 L CA 1.767 56.765 54.840 0.262 0.000 0.760 244 L CB -1.171 41.088 42.059 0.333 0.000 0.910 244 L HN 0.322 nan 8.230 nan 0.000 0.437 245 Y N -0.456 119.936 120.300 0.153 0.000 2.224 245 Y HA -0.367 4.187 4.550 0.006 0.000 0.289 245 Y C 2.866 178.832 175.900 0.109 0.000 1.146 245 Y CA 1.742 59.905 58.100 0.106 0.000 1.182 245 Y CB -0.395 38.113 38.460 0.080 0.000 0.983 245 Y HN 0.181 nan 8.280 nan 0.000 0.524 246 Y N 1.152 121.442 120.300 -0.016 0.000 2.193 246 Y HA -0.323 4.229 4.550 0.003 0.000 0.285 246 Y C 2.591 178.428 175.900 -0.105 0.000 1.166 246 Y CA 2.383 60.430 58.100 -0.089 0.000 1.181 246 Y CB -0.667 37.796 38.460 0.005 0.000 0.976 246 Y HN 0.275 nan 8.280 nan 0.000 0.520 247 T N -2.292 112.271 114.554 0.015 0.000 3.118 247 T HA 0.007 4.359 4.350 0.003 0.000 0.260 247 T C 0.790 175.431 174.700 -0.099 0.000 1.139 247 T CA 0.381 62.461 62.100 -0.033 0.000 1.085 247 T CB -1.188 67.741 68.868 0.103 0.000 0.934 247 T HN 0.406 nan 8.240 nan 0.000 0.518 248 T N -0.247 114.215 114.554 -0.154 0.000 2.897 248 T HA 0.271 4.623 4.350 0.003 0.000 0.294 248 T C 0.539 175.142 174.700 -0.161 0.000 1.004 248 T CA -0.707 61.323 62.100 -0.116 0.000 1.106 248 T CB 1.228 70.037 68.868 -0.098 0.000 0.949 248 T HN -0.119 nan 8.240 nan 0.000 0.520 249 D N 0.922 121.308 120.400 -0.022 0.000 2.190 249 D HA -0.144 4.498 4.640 0.003 0.000 0.200 249 D C 1.725 178.005 176.300 -0.033 0.000 0.992 249 D CA 1.374 55.409 54.000 0.059 0.000 0.854 249 D CB -0.054 40.896 40.800 0.249 0.000 0.936 249 D HN 0.907 nan 8.370 nan 0.000 0.462 250 E N 0.263 120.315 120.200 -0.247 0.000 2.038 250 E HA -0.198 4.154 4.350 0.003 0.000 0.195 250 E C 2.026 178.436 176.600 -0.317 0.000 1.000 250 E CA 1.212 57.226 56.400 -0.643 0.000 0.803 250 E CB -0.024 29.400 29.700 -0.460 0.000 0.750 250 E HN 0.185 nan 8.360 nan 0.000 0.448 251 A N 0.966 123.505 122.820 -0.468 0.000 1.908 251 A HA -0.243 4.079 4.320 0.003 0.000 0.218 251 A C 2.042 179.493 177.584 -0.222 0.000 1.181 251 A CA 2.005 53.770 52.037 -0.452 0.000 0.627 251 A CB -0.461 18.041 19.000 -0.829 0.000 0.818 251 A HN 0.138 nan 8.150 nan 0.000 0.445 252 K N -0.201 120.050 120.400 -0.248 0.000 2.074 252 K HA -0.178 4.144 4.320 0.003 0.000 0.209 252 K C 2.126 178.684 176.600 -0.070 0.000 1.048 252 K CA 1.589 57.777 56.287 -0.165 0.000 0.926 252 K CB -0.137 32.284 32.500 -0.132 0.000 0.713 252 K HN 0.491 nan 8.250 nan 0.000 0.444 253 E N -0.116 120.049 120.200 -0.057 0.000 2.110 253 E HA -0.116 4.236 4.350 0.003 0.000 0.193 253 E C 2.072 178.609 176.600 -0.106 0.000 0.988 253 E CA 1.413 57.772 56.400 -0.069 0.000 0.804 253 E CB -0.228 29.411 29.700 -0.100 0.000 0.745 253 E HN 0.417 nan 8.360 nan 0.000 0.458 254 G N 1.449 110.257 108.800 0.014 0.000 2.422 254 G HA2 -0.277 3.685 3.960 0.003 0.000 0.218 254 G HA3 -0.277 3.685 3.960 0.003 0.000 0.218 254 G C 1.692 176.659 174.900 0.113 0.000 1.146 254 G CA 1.020 46.212 45.100 0.153 0.000 0.769 254 G HN 0.348 nan 8.290 nan 0.000 0.547 255 R N -0.301 120.244 120.500 0.075 0.000 2.223 255 R HA 0.217 4.559 4.340 0.003 0.000 0.198 255 R C 1.508 177.884 176.300 0.127 0.000 0.984 255 R CA 0.923 57.084 56.100 0.101 0.000 1.018 255 R CB -0.207 30.132 30.300 0.064 0.000 0.945 255 R HN 0.029 nan 8.270 nan 0.000 0.479 256 D N 2.050 122.487 120.400 0.061 0.000 2.117 256 D HA -0.052 4.590 4.640 0.003 0.000 0.198 256 D C 1.971 178.303 176.300 0.052 0.000 0.982 256 D CA 1.813 55.841 54.000 0.047 0.000 0.828 256 D CB -0.234 40.573 40.800 0.011 0.000 0.967 256 D HN 0.370 nan 8.370 nan 0.000 0.464 257 A N -0.147 122.697 122.820 0.039 0.000 2.019 257 A HA -0.150 4.172 4.320 0.003 0.000 0.219 257 A C 2.011 179.645 177.584 0.084 0.000 1.164 257 A CA 0.789 52.843 52.037 0.027 0.000 0.644 257 A CB -0.820 18.168 19.000 -0.019 0.000 0.805 257 A HN 0.262 nan 8.150 nan 0.000 0.449 258 F N 1.014 120.963 119.950 -0.000 0.000 2.128 258 F HA -0.006 4.524 4.527 0.005 0.000 0.295 258 F C 2.567 178.374 175.800 0.011 0.000 1.100 258 F CA 2.301 60.309 58.000 0.014 0.000 1.260 258 F CB -0.323 38.694 39.000 0.029 0.000 1.009 258 F HN 0.231 nan 8.300 nan 0.000 0.476 259 K N 0.416 120.861 120.400 0.075 0.000 2.288 259 K HA -0.048 4.274 4.320 0.003 0.000 0.201 259 K C 1.633 178.192 176.600 -0.068 0.000 1.048 259 K CA 1.713 57.989 56.287 -0.019 0.000 0.956 259 K CB -0.998 31.544 32.500 0.071 0.000 0.746 259 K HN 0.612 nan 8.250 nan 0.000 0.461 260 E N -0.613 119.557 120.200 -0.049 0.000 2.474 260 E HA 0.083 4.435 4.350 0.003 0.000 0.195 260 E C -0.145 176.410 176.600 -0.075 0.000 1.039 260 E CA -0.166 56.204 56.400 -0.051 0.000 0.881 260 E CB 0.299 29.983 29.700 -0.026 0.000 0.970 260 E HN 0.447 nan 8.360 nan 0.000 0.486 261 K N -0.020 120.303 120.400 -0.128 0.000 3.445 261 K HA -0.268 4.054 4.320 0.003 0.000 0.316 261 K C 0.131 176.687 176.600 -0.073 0.000 1.278 261 K CA 1.513 57.716 56.287 -0.140 0.000 0.976 261 K CB -1.196 31.225 32.500 -0.132 0.000 1.238 261 K HN 0.171 nan 8.250 nan 0.000 0.430 262 R N 0.132 120.605 120.500 -0.046 0.000 2.719 262 R HA 0.515 4.857 4.340 0.003 0.000 0.233 262 R C -0.382 175.910 176.300 -0.013 0.000 1.257 262 R CA -0.917 55.167 56.100 -0.027 0.000 1.109 262 R CB 0.438 30.721 30.300 -0.028 0.000 1.447 262 R HN -0.154 nan 8.270 nan 0.000 0.537 263 D N 0.847 121.239 120.400 -0.013 0.000 2.345 263 D HA 0.228 4.870 4.640 0.003 0.000 0.247 263 D C -2.015 174.254 176.300 -0.052 0.000 1.108 263 D CA -1.121 52.873 54.000 -0.009 0.000 0.894 263 D CB 1.015 41.816 40.800 0.001 0.000 1.203 263 D HN 0.330 nan 8.370 nan 0.000 0.430 264 P HA 0.144 nan 4.420 nan 0.000 0.275 264 P C -0.734 176.368 177.300 -0.329 0.000 1.227 264 P CA -0.214 62.717 63.100 -0.281 0.000 0.781 264 P CB 0.589 32.088 31.700 -0.335 0.000 0.906 265 D N 1.716 121.880 120.400 -0.393 0.000 2.458 265 D HA 0.259 4.901 4.640 0.003 0.000 0.258 265 D C -0.515 175.714 176.300 -0.119 0.000 1.134 265 D CA -0.336 53.554 54.000 -0.183 0.000 0.915 265 D CB -0.485 40.280 40.800 -0.059 0.000 1.028 265 D HN 0.170 nan 8.370 nan 0.000 0.508 266 F N 1.095 121.153 119.950 0.181 0.000 2.696 266 F HA 0.148 4.678 4.527 0.006 0.000 0.296 266 F C 1.748 177.733 175.800 0.307 0.000 1.181 266 F CA -0.420 57.733 58.000 0.255 0.000 1.411 266 F CB 0.129 39.158 39.000 0.049 0.000 1.014 266 F HN 0.285 nan 8.300 nan 0.000 0.512 267 D N 0.341 120.925 120.400 0.308 0.000 2.078 267 D HA -0.159 4.483 4.640 0.003 0.000 0.193 267 D C 1.142 177.513 176.300 0.119 0.000 0.990 267 D CA 1.328 55.426 54.000 0.163 0.000 0.827 267 D CB 0.192 41.034 40.800 0.070 0.000 0.975 267 D HN -0.023 nan 8.370 nan 0.000 0.451 268 Q N 0.117 119.921 119.800 0.007 0.000 2.771 268 Q HA 0.280 4.622 4.340 0.003 0.000 0.239 268 Q C -1.271 174.472 176.000 -0.428 0.000 1.231 268 Q CA -0.118 55.585 55.803 -0.167 0.000 1.056 268 Q CB 0.156 28.760 28.738 -0.224 0.000 1.284 268 Q HN 0.271 nan 8.270 nan 0.000 0.558 269 F N 0.994 120.950 119.950 0.010 0.000 2.581 269 F HA 0.391 4.921 4.527 0.005 0.000 0.311 269 F C -1.848 173.892 175.800 -0.101 0.000 1.113 269 F CA -2.251 55.746 58.000 -0.006 0.000 0.935 269 F CB 1.609 40.650 39.000 0.068 0.000 1.232 269 F HN 0.136 nan 8.300 nan 0.000 0.445 270 P HA 0.232 nan 4.420 nan 0.000 0.261 270 P C -0.677 176.252 177.300 -0.618 0.000 1.203 270 P CA -0.097 62.811 63.100 -0.320 0.000 0.767 270 P CB 0.232 31.719 31.700 -0.355 0.000 0.785 271 K N 3.991 124.115 120.400 -0.460 0.000 2.281 271 K HA 0.397 4.720 4.320 0.003 0.000 0.272 271 K C -0.483 175.885 176.600 -0.387 0.000 1.048 271 K CA -0.516 55.548 56.287 -0.371 0.000 0.898 271 K CB -0.209 32.212 32.500 -0.132 0.000 1.128 271 K HN 0.390 nan 8.250 nan 0.000 0.460 272 F N 2.518 122.488 119.950 0.033 0.000 2.404 272 F HA 0.446 4.974 4.527 0.003 0.000 0.345 272 F C -0.890 174.916 175.800 0.010 0.000 1.110 272 F CA -1.745 56.267 58.000 0.020 0.000 1.130 272 F CB 0.558 39.568 39.000 0.017 0.000 1.129 272 F HN 0.515 nan 8.300 nan 0.000 0.500 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.158 63.100 0.097 0.000 0.800 273 P CB 0.000 31.743 31.700 0.072 0.000 0.726