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 1emk_1_A DATA FIRST_RESID 6 DATA SEQUENCE ELFTGVVPIL VELDGDVNGH KFSVSGEGEG DATYGKLTLK FICTTGKLPV DATA SEQUENCE PWPTLVTTLX XXVQCFSRYP DHMKRHDFFK SAMPEGYVQE RTIFFKDDGN DATA SEQUENCE YKTRAEVKFE GDTLVNRIEL KGIDFKEDGN ILGHKLEYNY NSHNVYIMAD DATA SEQUENCE KQKNGIKVNF KTRHNIEDGS VQLADHYQQN TPIGDGPVLL PDNHYLSTQS DATA SEQUENCE ALSKDPNEKR DHMVLLEFVT AAGI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.557 176.600 -0.072 0.000 1.382 6 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 6 E CB 0.000 nan 29.700 nan 0.000 0.812 7 L N -1.172 119.999 121.223 -0.087 0.000 2.127 7 L HA 0.442 4.782 4.340 -0.000 0.000 0.203 7 L C 1.352 178.018 176.870 -0.340 0.000 1.080 7 L CA 1.941 56.596 54.840 -0.309 0.000 0.768 7 L CB -0.097 41.749 42.059 -0.354 0.000 0.924 7 L HN 0.466 nan 8.230 nan 0.000 0.444 8 F N -1.497 118.466 119.950 0.021 0.000 2.654 8 F HA 0.145 4.672 4.527 -0.000 0.000 0.303 8 F C 1.883 177.705 175.800 0.035 0.000 1.099 8 F CA 0.452 58.487 58.000 0.058 0.000 1.270 8 F CB -0.670 38.321 39.000 -0.015 0.000 1.024 8 F HN 0.007 nan 8.300 nan 0.000 0.548 9 T N -2.744 111.886 114.554 0.127 0.000 3.098 9 T HA 0.204 4.554 4.350 -0.000 0.000 0.266 9 T C 1.330 176.061 174.700 0.050 0.000 1.145 9 T CA 0.796 62.935 62.100 0.064 0.000 1.092 9 T CB -0.218 68.667 68.868 0.029 0.000 0.908 9 T HN 0.269 nan 8.240 nan 0.000 0.526 10 G N 0.487 109.335 108.800 0.081 0.000 3.356 10 G HA2 0.576 4.536 3.960 -0.000 0.000 0.178 10 G HA3 0.576 4.536 3.960 -0.000 0.000 0.178 10 G C -1.198 173.779 174.900 0.129 0.000 1.175 10 G CA -0.484 44.666 45.100 0.083 0.000 0.840 10 G HN 0.269 nan 8.290 nan 0.000 0.658 11 V N 0.533 120.518 119.914 0.118 0.000 2.487 11 V HA 0.562 4.681 4.120 -0.000 0.000 0.298 11 V C -0.631 175.536 176.094 0.121 0.000 1.028 11 V CA -0.554 61.819 62.300 0.122 0.000 0.860 11 V CB 1.469 33.341 31.823 0.081 0.000 0.991 11 V HN 0.367 nan 8.190 nan 0.000 0.427 12 V N 7.443 127.457 119.914 0.167 0.000 2.417 12 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 12 V C -2.218 173.911 176.094 0.058 0.000 1.024 12 V CA -1.943 60.465 62.300 0.181 0.000 0.861 12 V CB 2.339 34.398 31.823 0.392 0.000 0.985 12 V HN 0.723 nan 8.190 nan 0.000 0.436 13 P HA 0.367 nan 4.420 nan 0.000 0.276 13 P C -0.851 176.426 177.300 -0.038 0.000 1.230 13 P CA 0.064 63.152 63.100 -0.020 0.000 0.776 13 P CB 1.183 32.883 31.700 0.000 0.000 0.888 14 I N 3.272 123.788 120.570 -0.090 0.000 2.603 14 I HA 0.441 4.611 4.170 -0.000 0.000 0.300 14 I C -0.050 176.026 176.117 -0.069 0.000 1.017 14 I CA -1.052 60.198 61.300 -0.084 0.000 1.098 14 I CB 2.165 40.074 38.000 -0.152 0.000 1.279 14 I HN 0.156 nan 8.210 nan 0.000 0.437 15 L N 6.312 127.515 121.223 -0.034 0.000 2.436 15 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 15 L C -1.424 175.464 176.870 0.028 0.000 0.974 15 L CA -0.601 54.230 54.840 -0.016 0.000 0.826 15 L CB 2.159 44.212 42.059 -0.010 0.000 1.291 15 L HN 0.295 nan 8.230 nan 0.000 0.406 16 V N 4.124 124.080 119.914 0.070 0.000 2.656 16 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 16 V C -0.557 175.628 176.094 0.153 0.000 1.051 16 V CA -0.630 61.759 62.300 0.148 0.000 0.893 16 V CB 2.282 34.291 31.823 0.309 0.000 0.999 16 V HN 0.725 nan 8.190 nan 0.000 0.426 17 E N 4.266 124.539 120.200 0.122 0.000 2.260 17 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 17 E C -2.018 174.631 176.600 0.082 0.000 0.887 17 E CA -0.475 55.986 56.400 0.101 0.000 0.777 17 E CB 2.495 32.233 29.700 0.062 0.000 1.205 17 E HN 0.658 nan 8.360 nan 0.000 0.414 18 L N 3.497 124.771 121.223 0.084 0.000 2.381 18 L HA 0.586 4.925 4.340 -0.000 0.000 0.268 18 L C -1.613 175.239 176.870 -0.031 0.000 0.997 18 L CA -0.641 54.220 54.840 0.035 0.000 0.818 18 L CB 1.912 44.016 42.059 0.074 0.000 1.310 18 L HN 0.414 nan 8.230 nan 0.000 0.416 19 D N 3.173 123.500 120.400 -0.122 0.000 2.593 19 D HA 0.670 5.310 4.640 -0.000 0.000 0.251 19 D C -0.425 175.626 176.300 -0.416 0.000 1.140 19 D CA 0.005 53.863 54.000 -0.236 0.000 0.855 19 D CB 2.235 42.944 40.800 -0.152 0.000 1.267 19 D HN 0.746 nan 8.370 nan 0.000 0.532 20 G N 0.480 108.759 108.800 -0.868 0.000 2.569 20 G HA2 0.549 4.509 3.960 -0.000 0.000 0.300 20 G HA3 0.549 4.509 3.960 -0.000 0.000 0.300 20 G C -1.454 172.910 174.900 -0.894 0.000 1.269 20 G CA -0.541 43.918 45.100 -1.068 0.000 0.959 20 G HN 0.312 nan 8.290 nan 0.000 0.478 21 D N 0.182 120.323 120.400 -0.432 0.000 2.478 21 D HA 0.358 4.997 4.640 -0.000 0.000 0.240 21 D C -1.247 175.056 176.300 0.004 0.000 1.364 21 D CA -0.181 53.728 54.000 -0.153 0.000 0.987 21 D CB 1.988 42.725 40.800 -0.105 0.000 1.328 21 D HN 0.154 nan 8.370 nan 0.000 0.584 22 V N 4.057 124.063 119.914 0.154 0.000 2.349 22 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 22 V C 0.507 176.740 176.094 0.232 0.000 1.014 22 V CA -0.799 61.597 62.300 0.159 0.000 0.826 22 V CB 0.998 32.850 31.823 0.048 0.000 1.009 22 V HN 0.672 nan 8.190 nan 0.000 0.431 23 N N 3.706 122.531 118.700 0.209 0.000 2.741 23 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 23 N C 1.164 176.663 175.510 -0.018 0.000 1.115 23 N CA 2.096 55.242 53.050 0.161 0.000 0.724 23 N CB -1.053 37.590 38.487 0.259 0.000 1.090 23 N HN 1.460 nan 8.380 nan 0.000 0.558 24 G N -2.007 106.780 108.800 -0.022 0.000 2.254 24 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 24 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 24 G C -0.302 174.529 174.900 -0.115 0.000 1.003 24 G CA 0.128 45.159 45.100 -0.116 0.000 0.622 24 G HN 0.597 nan 8.290 nan 0.000 0.507 25 H N 2.421 121.526 119.070 0.057 0.000 3.089 25 H HA 0.323 4.879 4.556 -0.000 0.000 0.262 25 H C 0.440 175.852 175.328 0.140 0.000 1.160 25 H CA 0.460 56.560 56.048 0.086 0.000 1.482 25 H CB 0.238 30.047 29.762 0.079 0.000 1.511 25 H HN 0.419 nan 8.280 nan 0.000 0.483 26 K N 3.833 124.327 120.400 0.156 0.000 2.174 26 K HA 0.433 4.753 4.320 -0.000 0.000 0.275 26 K C -0.250 176.424 176.600 0.122 0.000 1.015 26 K CA -0.364 55.934 56.287 0.020 0.000 0.933 26 K CB 1.151 33.631 32.500 -0.034 0.000 1.025 26 K HN 0.413 nan 8.250 nan 0.000 0.463 27 F N -2.447 117.483 119.950 -0.033 0.000 2.817 27 F HA 0.635 5.162 4.527 -0.000 0.000 0.317 27 F C -1.209 174.567 175.800 -0.039 0.000 1.168 27 F CA -0.988 56.986 58.000 -0.042 0.000 0.911 27 F CB 1.406 40.356 39.000 -0.082 0.000 1.337 27 F HN 0.309 nan 8.300 nan 0.000 0.464 28 S N 0.431 116.266 115.700 0.225 0.000 2.541 28 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 28 S C -1.721 173.027 174.600 0.246 0.000 1.133 28 S CA -0.699 57.581 58.200 0.133 0.000 0.876 28 S CB 2.215 65.440 63.200 0.041 0.000 1.105 28 S HN 0.684 nan 8.310 nan 0.000 0.470 29 V N 1.831 121.886 119.914 0.235 0.000 2.789 29 V HA 0.830 4.949 4.120 -0.000 0.000 0.311 29 V C -0.449 175.805 176.094 0.266 0.000 1.073 29 V CA -0.616 61.868 62.300 0.307 0.000 0.921 29 V CB 2.079 34.123 31.823 0.369 0.000 1.009 29 V HN 0.802 nan 8.190 nan 0.000 0.426 30 S N 2.221 118.091 115.700 0.284 0.000 2.536 30 S HA 0.902 5.372 4.470 -0.000 0.000 0.287 30 S C -0.395 174.335 174.600 0.216 0.000 1.101 30 S CA 0.088 58.413 58.200 0.209 0.000 0.950 30 S CB 1.779 65.054 63.200 0.125 0.000 1.056 30 S HN 1.330 nan 8.310 nan 0.000 0.481 31 G N 2.468 111.349 108.800 0.134 0.000 2.638 31 G HA2 0.666 4.626 3.960 -0.000 0.000 0.302 31 G HA3 0.666 4.626 3.960 -0.000 0.000 0.302 31 G C -1.920 172.859 174.900 -0.202 0.000 1.365 31 G CA -0.867 44.138 45.100 -0.158 0.000 0.987 31 G HN 0.687 nan 8.290 nan 0.000 0.495 32 E N 0.023 120.046 120.200 -0.295 0.000 2.288 32 E HA 0.857 5.206 4.350 -0.000 0.000 0.268 32 E C 0.227 176.668 176.600 -0.266 0.000 0.885 32 E CA -0.696 55.581 56.400 -0.206 0.000 0.767 32 E CB 2.474 32.093 29.700 -0.136 0.000 1.220 32 E HN 1.050 nan 8.360 nan 0.000 0.427 33 G N 0.568 109.243 108.800 -0.209 0.000 2.335 33 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 33 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 33 G C -1.666 173.119 174.900 -0.192 0.000 1.261 33 G CA -0.503 44.468 45.100 -0.215 0.000 0.871 33 G HN 0.756 nan 8.290 nan 0.000 0.491 34 E N -1.584 118.484 120.200 -0.220 0.000 2.430 34 E HA 0.666 5.015 4.350 -0.000 0.000 0.279 34 E C -0.531 175.850 176.600 -0.366 0.000 1.003 34 E CA -0.978 55.279 56.400 -0.238 0.000 0.801 34 E CB 1.940 31.563 29.700 -0.130 0.000 1.313 34 E HN 1.322 nan 8.360 nan 0.000 0.459 35 G N 0.249 108.749 108.800 -0.500 0.000 2.620 35 G HA2 0.449 4.409 3.960 -0.000 0.000 0.301 35 G HA3 0.449 4.409 3.960 -0.000 0.000 0.301 35 G C -1.704 173.137 174.900 -0.099 0.000 1.347 35 G CA -0.508 44.212 45.100 -0.633 0.000 0.971 35 G HN 0.421 nan 8.290 nan 0.000 0.488 36 D N 1.202 121.662 120.400 0.101 0.000 2.420 36 D HA 0.471 5.111 4.640 -0.000 0.000 0.255 36 D C 1.193 177.662 176.300 0.282 0.000 1.185 36 D CA -0.103 54.041 54.000 0.240 0.000 0.904 36 D CB 1.472 42.426 40.800 0.256 0.000 1.102 36 D HN 0.369 nan 8.370 nan 0.000 0.534 37 A N 2.368 125.423 122.820 0.391 0.000 1.978 37 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 37 A C 1.940 179.558 177.584 0.057 0.000 1.170 37 A CA 1.514 53.699 52.037 0.246 0.000 0.636 37 A CB -0.361 18.730 19.000 0.152 0.000 0.810 37 A HN 0.533 nan 8.150 nan 0.000 0.448 38 T N -1.505 112.985 114.554 -0.107 0.000 3.025 38 T HA -0.097 4.252 4.350 -0.000 0.000 0.270 38 T C 0.754 175.148 174.700 -0.510 0.000 1.126 38 T CA 1.532 63.395 62.100 -0.395 0.000 1.105 38 T CB -0.335 68.102 68.868 -0.718 0.000 0.884 38 T HN 0.662 nan 8.240 nan 0.000 0.522 39 Y N -0.986 119.399 120.300 0.143 0.000 2.499 39 Y HA 0.440 4.990 4.550 -0.000 0.000 0.253 39 Y C 1.750 177.760 175.900 0.183 0.000 1.105 39 Y CA -0.860 57.328 58.100 0.147 0.000 1.240 39 Y CB 0.025 38.575 38.460 0.150 0.000 1.289 39 Y HN 0.160 nan 8.280 nan 0.000 0.534 40 G N 1.089 110.041 108.800 0.254 0.000 2.168 40 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.257 40 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.257 40 G C 0.372 175.367 174.900 0.158 0.000 0.997 40 G CA 0.477 45.702 45.100 0.207 0.000 0.708 40 G HN 0.272 nan 8.290 nan 0.000 0.520 41 K N -0.087 120.395 120.400 0.137 0.000 2.143 41 K HA 0.713 5.033 4.320 -0.000 0.000 0.272 41 K C -0.027 176.446 176.600 -0.211 0.000 1.001 41 K CA -0.611 55.587 56.287 -0.149 0.000 0.915 41 K CB 0.440 32.914 32.500 -0.042 0.000 1.047 41 K HN 0.189 nan 8.250 nan 0.000 0.458 42 L N 2.281 123.286 121.223 -0.363 0.000 2.381 42 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 42 L C -0.835 175.856 176.870 -0.298 0.000 0.997 42 L CA -0.681 53.972 54.840 -0.311 0.000 0.818 42 L CB 2.557 44.471 42.059 -0.241 0.000 1.310 42 L HN 0.688 nan 8.230 nan 0.000 0.416 43 T N 4.251 118.655 114.554 -0.251 0.000 3.186 43 T HA 0.551 4.901 4.350 -0.000 0.000 0.320 43 T C -0.955 173.616 174.700 -0.216 0.000 0.955 43 T CA -0.404 61.574 62.100 -0.205 0.000 1.030 43 T CB 1.097 69.863 68.868 -0.170 0.000 1.013 43 T HN 0.127 nan 8.240 nan 0.000 0.454 44 L N 2.303 123.393 121.223 -0.222 0.000 2.393 44 L HA 0.663 5.003 4.340 -0.000 0.000 0.260 44 L C -0.319 176.274 176.870 -0.462 0.000 1.002 44 L CA -0.914 53.699 54.840 -0.379 0.000 0.818 44 L CB 2.496 44.282 42.059 -0.454 0.000 1.369 44 L HN 0.527 nan 8.230 nan 0.000 0.412 45 K N 1.603 121.635 120.400 -0.613 0.000 2.502 45 K HA 0.564 4.884 4.320 -0.000 0.000 0.254 45 K C -1.789 174.434 176.600 -0.629 0.000 0.947 45 K CA -0.370 55.644 56.287 -0.454 0.000 0.834 45 K CB 1.192 33.555 32.500 -0.228 0.000 1.112 45 K HN 0.264 nan 8.250 nan 0.000 0.427 46 F N 5.114 125.018 119.950 -0.076 0.000 2.411 46 F HA 0.429 4.956 4.527 -0.000 0.000 0.352 46 F C 0.178 175.998 175.800 0.035 0.000 1.123 46 F CA -0.937 57.050 58.000 -0.022 0.000 1.044 46 F CB 1.004 39.977 39.000 -0.047 0.000 1.135 46 F HN 0.195 nan 8.300 nan 0.000 0.461 47 I N 2.677 123.429 120.570 0.304 0.000 2.441 47 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 47 I C -0.249 176.137 176.117 0.448 0.000 0.994 47 I CA -0.868 60.623 61.300 0.319 0.000 1.144 47 I CB 1.515 39.607 38.000 0.154 0.000 1.314 47 I HN 0.596 nan 8.210 nan 0.000 0.445 48 C N 6.621 126.219 119.300 0.497 0.000 2.252 48 C HA 0.211 4.671 4.460 -0.000 0.000 0.342 48 C C 1.885 177.009 174.990 0.223 0.000 1.110 48 C CA -0.231 58.998 59.018 0.353 0.000 1.581 48 C CB -1.274 26.613 27.740 0.245 0.000 2.087 48 C HN 0.970 nan 8.230 nan 0.000 0.500 49 T N 0.926 115.595 114.554 0.192 0.000 3.077 49 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 49 T C 1.207 175.970 174.700 0.105 0.000 1.146 49 T CA 1.724 63.903 62.100 0.130 0.000 1.091 49 T CB -0.518 68.415 68.868 0.107 0.000 0.892 49 T HN 0.857 nan 8.240 nan 0.000 0.533 50 T N -2.617 112.007 114.554 0.118 0.000 3.105 50 T HA 0.634 4.984 4.350 -0.000 0.000 0.253 50 T C 1.307 176.053 174.700 0.077 0.000 1.047 50 T CA 0.120 62.277 62.100 0.095 0.000 0.944 50 T CB 0.227 69.164 68.868 0.115 0.000 1.016 50 T HN 0.791 nan 8.240 nan 0.000 0.544 51 G N 1.148 109.995 108.800 0.078 0.000 2.460 51 G HA2 0.295 4.254 3.960 -0.000 0.000 0.208 51 G HA3 0.295 4.254 3.960 -0.000 0.000 0.208 51 G C -0.283 174.647 174.900 0.050 0.000 1.185 51 G CA -0.230 44.905 45.100 0.058 0.000 1.262 51 G HN 0.787 nan 8.290 nan 0.000 0.522 52 K N -0.196 120.208 120.400 0.006 0.000 2.213 52 K HA 0.822 5.142 4.320 -0.000 0.000 0.270 52 K C -0.113 176.407 176.600 -0.134 0.000 1.002 52 K CA -0.251 56.013 56.287 -0.038 0.000 0.868 52 K CB 1.379 33.844 32.500 -0.058 0.000 1.093 52 K HN 1.508 nan 8.250 nan 0.000 0.454 53 L N 5.017 126.092 121.223 -0.246 0.000 2.477 53 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 53 L C -1.192 175.402 176.870 -0.460 0.000 1.157 53 L CA -1.529 52.983 54.840 -0.545 0.000 0.889 53 L CB 1.244 42.726 42.059 -0.962 0.000 1.158 53 L HN 0.633 nan 8.230 nan 0.000 0.473 54 P HA 0.018 nan 4.420 nan 0.000 0.245 54 P C -0.638 176.459 177.300 -0.338 0.000 1.212 54 P CA 0.438 63.311 63.100 -0.378 0.000 0.774 54 P CB 0.007 31.485 31.700 -0.370 0.000 0.999 55 V N -5.155 114.447 119.914 -0.520 0.000 3.007 55 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 55 V C -3.175 172.511 176.094 -0.679 0.000 1.120 55 V CA -3.479 58.459 62.300 -0.603 0.000 0.980 55 V CB 1.437 32.936 31.823 -0.541 0.000 1.033 55 V HN -0.358 nan 8.190 nan 0.000 0.429 56 P HA 0.092 nan 4.420 nan 0.000 0.265 56 P C -0.049 177.122 177.300 -0.215 0.000 1.193 56 P CA 0.465 63.291 63.100 -0.455 0.000 0.765 56 P CB 0.317 31.787 31.700 -0.383 0.000 0.823 57 W N 4.554 125.832 121.300 -0.037 0.000 2.350 57 W HA -0.125 4.535 4.660 -0.000 0.000 0.289 57 W C -0.710 175.802 176.519 -0.012 0.000 1.215 57 W CA 1.145 58.497 57.345 0.012 0.000 1.236 57 W CB -1.939 27.631 29.460 0.183 0.000 1.130 57 W HN 0.571 nan 8.180 nan 0.000 0.541 58 P HA -0.124 nan 4.420 nan 0.000 0.223 58 P C 1.529 178.937 177.300 0.180 0.000 1.151 58 P CA 2.187 65.412 63.100 0.207 0.000 0.787 58 P CB -0.417 31.386 31.700 0.172 0.000 0.788 59 T N -3.403 111.153 114.554 0.004 0.000 3.051 59 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 59 T C 1.344 176.248 174.700 0.340 0.000 1.127 59 T CA 0.828 62.972 62.100 0.073 0.000 1.107 59 T CB -0.939 67.831 68.868 -0.164 0.000 0.898 59 T HN 0.089 nan 8.240 nan 0.000 0.517 60 L N 0.326 121.685 121.223 0.227 0.000 2.693 60 L HA 0.290 4.630 4.340 -0.000 0.000 0.235 60 L C 2.185 179.124 176.870 0.114 0.000 1.127 60 L CA -0.197 54.758 54.840 0.191 0.000 0.914 60 L CB 0.120 42.217 42.059 0.064 0.000 1.193 60 L HN 0.107 nan 8.230 nan 0.000 0.502 61 V N 0.276 120.270 119.914 0.134 0.000 2.261 61 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 61 V C 2.769 178.884 176.094 0.034 0.000 1.047 61 V CA 2.699 64.975 62.300 -0.040 0.000 1.015 61 V CB -0.852 30.783 31.823 -0.313 0.000 0.642 61 V HN 0.673 nan 8.190 nan 0.000 0.446 62 T N -3.050 111.643 114.554 0.231 0.000 2.881 62 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 62 T C 1.730 176.573 174.700 0.238 0.000 1.068 62 T CA 1.977 64.243 62.100 0.277 0.000 1.131 62 T CB -0.583 68.571 68.868 0.476 0.000 0.871 62 T HN 0.457 nan 8.240 nan 0.000 0.479 63 T N 1.899 116.584 114.554 0.219 0.000 2.770 63 T HA 0.207 4.557 4.350 -0.000 0.000 0.263 63 T C 0.834 175.595 174.700 0.102 0.000 1.039 63 T CA 0.195 62.398 62.100 0.172 0.000 1.142 63 T CB -0.264 68.699 68.868 0.158 0.000 0.868 63 T HN 0.123 nan 8.240 nan 0.000 0.435 69 Q N -0.140 119.577 119.800 -0.137 0.000 2.541 69 Q HA -0.128 4.212 4.340 -0.000 0.000 0.215 69 Q C 1.989 177.607 176.000 -0.636 0.000 0.977 69 Q CA 1.405 56.882 55.803 -0.543 0.000 0.934 69 Q CB -0.214 27.897 28.738 -1.045 0.000 0.988 69 Q HN 1.028 nan 8.270 nan 0.000 0.521 70 C N -1.655 117.447 119.300 -0.329 0.000 2.491 70 C HA 0.066 4.526 4.460 -0.000 0.000 0.277 70 C C 1.406 175.998 174.990 -0.663 0.000 1.455 70 C CA -0.435 58.342 59.018 -0.401 0.000 1.758 70 C CB -1.315 26.198 27.740 -0.377 0.000 1.745 70 C HN 0.256 nan 8.230 nan 0.000 0.558 71 F N 2.297 122.153 119.950 -0.158 0.000 2.692 71 F HA 0.218 4.745 4.527 -0.000 0.000 0.303 71 F C 1.393 177.167 175.800 -0.043 0.000 1.114 71 F CA -0.091 57.865 58.000 -0.073 0.000 1.361 71 F CB -0.420 38.574 39.000 -0.011 0.000 1.063 71 F HN 0.063 nan 8.300 nan 0.000 0.550 72 S N 0.747 116.474 115.700 0.046 0.000 2.572 72 S HA 0.166 4.636 4.470 -0.000 0.000 0.279 72 S C 0.391 175.056 174.600 0.107 0.000 1.341 72 S CA -0.672 57.565 58.200 0.061 0.000 1.043 72 S CB 0.850 64.080 63.200 0.049 0.000 0.887 72 S HN 0.298 nan 8.310 nan 0.000 0.516 73 R N 1.450 121.977 120.500 0.046 0.000 2.234 73 R HA 0.219 4.559 4.340 -0.000 0.000 0.324 73 R C -1.685 174.591 176.300 -0.039 0.000 1.054 73 R CA -0.220 55.911 56.100 0.053 0.000 0.912 73 R CB 0.235 30.572 30.300 0.062 0.000 1.030 73 R HN 0.636 nan 8.270 nan 0.000 0.455 74 Y N 6.353 126.627 120.300 -0.044 0.000 2.402 74 Y HA 0.311 4.861 4.550 -0.000 0.000 0.332 74 Y C -1.831 174.002 175.900 -0.112 0.000 0.960 74 Y CA -2.265 55.789 58.100 -0.077 0.000 1.228 74 Y CB 1.504 39.927 38.460 -0.062 0.000 1.120 74 Y HN 0.634 nan 8.280 nan 0.000 0.491 75 P HA -0.092 nan 4.420 nan 0.000 0.269 75 P C 0.467 177.689 177.300 -0.130 0.000 1.205 75 P CA 0.243 63.276 63.100 -0.112 0.000 0.780 75 P CB 0.889 32.457 31.700 -0.220 0.000 0.858 76 D N 0.533 120.910 120.400 -0.038 0.000 2.264 76 D HA -0.203 4.437 4.640 -0.000 0.000 0.208 76 D C 1.202 177.503 176.300 0.001 0.000 0.966 76 D CA 1.305 55.302 54.000 -0.005 0.000 0.864 76 D CB -0.756 40.063 40.800 0.032 0.000 0.933 76 D HN 0.642 nan 8.370 nan 0.000 0.499 77 H N -0.470 118.627 119.070 0.045 0.000 2.556 77 H HA 0.204 4.760 4.556 -0.000 0.000 0.268 77 H C 1.078 176.456 175.328 0.083 0.000 0.996 77 H CA 0.022 56.098 56.048 0.047 0.000 1.157 77 H CB -0.157 29.621 29.762 0.027 0.000 1.355 77 H HN 0.145 nan 8.280 nan 0.000 0.597 78 M N 0.527 119.992 119.600 -0.224 0.000 2.416 78 M HA 0.151 4.631 4.480 -0.000 0.000 0.337 78 M C 1.210 177.591 176.300 0.135 0.000 1.074 78 M CA -0.104 55.195 55.300 -0.002 0.000 0.968 78 M CB 0.695 33.184 32.600 -0.185 0.000 1.472 78 M HN 0.031 nan 8.290 nan 0.000 0.539 79 K N 1.146 121.563 120.400 0.028 0.000 2.209 79 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 79 K C 1.718 178.234 176.600 -0.139 0.000 1.048 79 K CA 1.067 57.322 56.287 -0.053 0.000 0.940 79 K CB -0.083 32.391 32.500 -0.043 0.000 0.729 79 K HN 0.503 nan 8.250 nan 0.000 0.451 80 R N -0.018 120.388 120.500 -0.156 0.000 2.313 80 R HA 0.013 4.352 4.340 -0.000 0.000 0.199 80 R C 0.852 176.868 176.300 -0.474 0.000 0.958 80 R CA 0.758 56.683 56.100 -0.291 0.000 1.047 80 R CB -0.149 29.974 30.300 -0.295 0.000 0.955 80 R HN 0.287 nan 8.270 nan 0.000 0.481 81 H N -0.059 118.916 119.070 -0.159 0.000 2.586 81 H HA 0.113 4.669 4.556 -0.000 0.000 0.273 81 H C -0.311 174.849 175.328 -0.280 0.000 0.997 81 H CA -0.183 55.761 56.048 -0.173 0.000 1.177 81 H CB 0.504 30.108 29.762 -0.263 0.000 1.471 81 H HN 0.163 nan 8.280 nan 0.000 0.538 82 D N 1.013 121.129 120.400 -0.473 0.000 2.483 82 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 82 D C 0.951 177.014 176.300 -0.396 0.000 1.173 82 D CA -0.400 53.128 54.000 -0.786 0.000 0.964 82 D CB -0.296 39.962 40.800 -0.904 0.000 1.046 82 D HN 0.093 nan 8.370 nan 0.000 0.517 83 F N 3.394 123.063 119.950 -0.467 0.000 2.102 83 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 83 F C 1.332 176.913 175.800 -0.365 0.000 1.105 83 F CA 1.314 59.053 58.000 -0.435 0.000 1.239 83 F CB -0.256 38.397 39.000 -0.578 0.000 0.991 83 F HN 0.173 nan 8.300 nan 0.000 0.474 84 F N 1.319 121.109 119.950 -0.266 0.000 2.043 84 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 84 F C 2.405 178.057 175.800 -0.245 0.000 1.118 84 F CA 2.189 60.033 58.000 -0.260 0.000 1.202 84 F CB -1.265 37.668 39.000 -0.111 0.000 0.965 84 F HN -0.069 nan 8.300 nan 0.000 0.482 85 K N -0.106 120.193 120.400 -0.168 0.000 2.366 85 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 85 K C 2.150 178.683 176.600 -0.111 0.000 1.044 85 K CA 1.080 57.239 56.287 -0.212 0.000 0.973 85 K CB -0.277 31.990 32.500 -0.388 0.000 0.767 85 K HN 0.321 nan 8.250 nan 0.000 0.475 86 S N 0.726 116.288 115.700 -0.229 0.000 2.453 86 S HA -0.023 4.446 4.470 -0.000 0.000 0.231 86 S C 2.002 176.484 174.600 -0.196 0.000 1.005 86 S CA 0.728 58.809 58.200 -0.198 0.000 0.949 86 S CB 0.015 63.081 63.200 -0.224 0.000 0.774 86 S HN 0.245 nan 8.310 nan 0.000 0.510 87 A N 1.019 123.672 122.820 -0.278 0.000 2.218 87 A HA 0.430 4.749 4.320 -0.000 0.000 0.209 87 A C 0.964 178.554 177.584 0.010 0.000 1.168 87 A CA 0.038 51.973 52.037 -0.171 0.000 0.804 87 A CB -0.294 18.568 19.000 -0.229 0.000 0.834 87 A HN 0.490 nan 8.150 nan 0.000 0.482 88 M N -0.312 119.337 119.600 0.083 0.000 2.247 88 M HA 0.256 4.736 4.480 -0.000 0.000 0.326 88 M C -1.649 174.701 176.300 0.083 0.000 1.134 88 M CA -2.268 53.143 55.300 0.184 0.000 1.136 88 M CB -0.090 32.775 32.600 0.441 0.000 1.454 88 M HN -0.069 nan 8.290 nan 0.000 0.467 89 P HA 0.084 nan 4.420 nan 0.000 0.240 89 P C 0.693 178.073 177.300 0.134 0.000 1.190 89 P CA 0.705 63.881 63.100 0.128 0.000 0.781 89 P CB 0.204 31.854 31.700 -0.084 0.000 0.931 90 E N 0.247 120.486 120.200 0.067 0.000 2.097 90 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 90 E C 1.150 177.777 176.600 0.045 0.000 1.000 90 E CA 1.162 57.592 56.400 0.051 0.000 0.804 90 E CB -0.442 29.280 29.700 0.037 0.000 0.740 90 E HN 0.304 nan 8.360 nan 0.000 0.454 91 G N -0.399 108.426 108.800 0.041 0.000 2.466 91 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.316 91 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.316 91 G C -1.360 173.569 174.900 0.049 0.000 1.270 91 G CA -0.509 44.566 45.100 -0.042 0.000 0.982 91 G HN 0.255 nan 8.290 nan 0.000 0.506 92 Y N -3.359 117.000 120.300 0.100 0.000 2.609 92 Y HA 0.769 5.319 4.550 -0.000 0.000 0.336 92 Y C -0.538 175.454 175.900 0.154 0.000 1.129 92 Y CA -1.594 56.595 58.100 0.148 0.000 1.040 92 Y CB 1.008 39.601 38.460 0.221 0.000 1.310 92 Y HN 0.848 nan 8.280 nan 0.000 0.460 93 V N 2.636 122.804 119.914 0.424 0.000 2.435 93 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 93 V C -0.663 175.651 176.094 0.366 0.000 1.030 93 V CA -0.555 61.925 62.300 0.300 0.000 0.881 93 V CB 1.463 33.401 31.823 0.191 0.000 0.983 93 V HN 0.837 nan 8.190 nan 0.000 0.445 94 Q N 3.619 123.618 119.800 0.332 0.000 2.322 94 Q HA 0.528 4.868 4.340 -0.000 0.000 0.265 94 Q C -0.957 175.166 176.000 0.205 0.000 0.985 94 Q CA -0.471 55.512 55.803 0.299 0.000 0.849 94 Q CB 1.585 30.538 28.738 0.358 0.000 1.274 94 Q HN 0.800 nan 8.270 nan 0.000 0.449 95 E N 3.298 123.602 120.200 0.174 0.000 2.238 95 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 95 E C -1.000 175.686 176.600 0.144 0.000 0.887 95 E CA -0.886 55.596 56.400 0.137 0.000 0.769 95 E CB 2.313 32.079 29.700 0.110 0.000 1.187 95 E HN 0.436 nan 8.360 nan 0.000 0.416 96 R N 0.578 121.153 120.500 0.124 0.000 2.764 96 R HA 0.558 4.897 4.340 -0.000 0.000 0.270 96 R C -1.273 175.060 176.300 0.054 0.000 1.014 96 R CA -0.845 55.328 56.100 0.122 0.000 0.904 96 R CB 2.550 32.940 30.300 0.149 0.000 1.236 96 R HN 0.458 nan 8.270 nan 0.000 0.466 97 T N 1.994 116.557 114.554 0.016 0.000 2.937 97 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 97 T C -0.278 174.210 174.700 -0.353 0.000 0.991 97 T CA -0.564 61.428 62.100 -0.180 0.000 0.990 97 T CB 1.044 69.805 68.868 -0.178 0.000 0.991 97 T HN 0.310 nan 8.240 nan 0.000 0.440 98 I N 3.318 123.550 120.570 -0.563 0.000 2.378 98 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 98 I C -1.041 174.479 176.117 -0.994 0.000 0.992 98 I CA -0.889 59.946 61.300 -0.775 0.000 1.154 98 I CB 1.263 38.770 38.000 -0.822 0.000 1.315 98 I HN 0.515 nan 8.210 nan 0.000 0.448 99 F N 5.499 125.174 119.950 -0.458 0.000 2.426 99 F HA 0.472 4.998 4.527 -0.000 0.000 0.348 99 F C -0.276 175.259 175.800 -0.442 0.000 1.124 99 F CA -0.583 57.221 58.000 -0.326 0.000 1.008 99 F CB 1.076 39.998 39.000 -0.130 0.000 1.139 99 F HN 0.190 nan 8.300 nan 0.000 0.452 100 F N 2.576 122.492 119.950 -0.056 0.000 2.411 100 F HA 0.298 4.825 4.527 -0.000 0.000 0.350 100 F C 0.677 176.468 175.800 -0.015 0.000 1.114 100 F CA -1.002 56.970 58.000 -0.047 0.000 1.135 100 F CB 0.994 39.953 39.000 -0.069 0.000 1.120 100 F HN 0.356 nan 8.300 nan 0.000 0.495 101 K N 3.905 124.395 120.400 0.150 0.000 2.511 101 K HA -0.097 4.223 4.320 -0.000 0.000 0.280 101 K C 0.015 176.660 176.600 0.074 0.000 1.008 101 K CA 0.333 56.670 56.287 0.085 0.000 1.050 101 K CB 0.120 32.656 32.500 0.060 0.000 0.889 101 K HN 0.704 nan 8.250 nan 0.000 0.484 102 D N 2.564 122.987 120.400 0.038 0.000 2.686 102 D HA -0.238 4.402 4.640 -0.000 0.000 0.235 102 D C -0.393 175.911 176.300 0.005 0.000 1.160 102 D CA 1.259 55.268 54.000 0.016 0.000 0.645 102 D CB -0.440 40.369 40.800 0.015 0.000 1.039 102 D HN 0.655 nan 8.370 nan 0.000 0.423 103 D N -2.192 118.196 120.400 -0.019 0.000 3.182 103 D HA 0.451 5.091 4.640 -0.000 0.000 0.352 103 D C 0.644 176.767 176.300 -0.295 0.000 1.421 103 D CA 0.202 54.136 54.000 -0.110 0.000 0.912 103 D CB 0.400 41.176 40.800 -0.040 0.000 1.461 103 D HN 0.049 nan 8.370 nan 0.000 0.548 104 G N -0.673 107.610 108.800 -0.861 0.000 2.525 104 G HA2 0.453 4.413 3.960 -0.000 0.000 0.276 104 G HA3 0.453 4.413 3.960 -0.000 0.000 0.276 104 G C -0.414 174.069 174.900 -0.695 0.000 1.388 104 G CA -0.073 44.252 45.100 -1.292 0.000 1.050 104 G HN 0.696 nan 8.290 nan 0.000 0.520 105 N N -2.924 115.523 118.700 -0.422 0.000 2.264 105 N HA 0.424 5.164 4.740 -0.000 0.000 0.288 105 N C -1.748 173.916 175.510 0.256 0.000 1.094 105 N CA -0.828 52.139 53.050 -0.137 0.000 0.817 105 N CB 1.661 39.947 38.487 -0.336 0.000 1.604 105 N HN 0.311 nan 8.380 nan 0.000 0.473 106 Y N 0.506 120.858 120.300 0.088 0.000 2.376 106 Y HA 0.533 5.083 4.550 -0.000 0.000 0.325 106 Y C 0.087 175.953 175.900 -0.057 0.000 1.199 106 Y CA -0.996 57.178 58.100 0.123 0.000 1.206 106 Y CB 1.545 40.101 38.460 0.160 0.000 1.229 106 Y HN 0.412 nan 8.280 nan 0.000 0.480 107 K N 1.912 122.404 120.400 0.153 0.000 2.507 107 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 107 K C -0.933 175.698 176.600 0.051 0.000 0.943 107 K CA -0.518 55.802 56.287 0.055 0.000 0.808 107 K CB 2.165 34.688 32.500 0.038 0.000 1.142 107 K HN 0.798 nan 8.250 nan 0.000 0.426 108 T N 0.100 114.688 114.554 0.058 0.000 2.912 108 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 108 T C -0.634 174.108 174.700 0.070 0.000 1.052 108 T CA -0.968 61.165 62.100 0.055 0.000 0.996 108 T CB 2.322 71.237 68.868 0.078 0.000 1.070 108 T HN 0.524 nan 8.240 nan 0.000 0.465 109 R N 1.419 121.954 120.500 0.059 0.000 2.686 109 R HA 0.793 5.133 4.340 -0.000 0.000 0.286 109 R C -1.610 174.735 176.300 0.075 0.000 0.969 109 R CA -0.702 55.443 56.100 0.075 0.000 0.898 109 R CB 1.921 32.255 30.300 0.057 0.000 1.183 109 R HN 1.045 nan 8.270 nan 0.000 0.456 110 A N 3.021 125.901 122.820 0.101 0.000 2.572 110 A HA 0.478 4.798 4.320 -0.000 0.000 0.295 110 A C -1.528 176.114 177.584 0.097 0.000 1.072 110 A CA -0.737 51.356 52.037 0.094 0.000 0.691 110 A CB 1.970 21.041 19.000 0.119 0.000 1.291 110 A HN 0.741 nan 8.150 nan 0.000 0.404 111 E N 0.556 120.791 120.200 0.059 0.000 2.155 111 E HA 0.445 4.795 4.350 -0.000 0.000 0.264 111 E C -1.385 175.197 176.600 -0.031 0.000 0.886 111 E CA -0.600 55.818 56.400 0.030 0.000 0.752 111 E CB 2.211 31.924 29.700 0.023 0.000 1.133 111 E HN 0.631 nan 8.360 nan 0.000 0.414 112 V N 4.140 123.967 119.914 -0.144 0.000 2.350 112 V HA 0.571 4.691 4.120 -0.000 0.000 0.285 112 V C -0.884 175.024 176.094 -0.311 0.000 1.014 112 V CA -0.269 61.888 62.300 -0.238 0.000 0.831 112 V CB 0.676 32.348 31.823 -0.253 0.000 1.000 112 V HN 0.674 nan 8.190 nan 0.000 0.433 113 K N 4.507 124.807 120.400 -0.166 0.000 2.495 113 K HA 0.577 4.896 4.320 -0.000 0.000 0.268 113 K C -1.455 175.111 176.600 -0.055 0.000 1.008 113 K CA -0.900 55.335 56.287 -0.087 0.000 0.882 113 K CB 1.885 34.375 32.500 -0.018 0.000 1.443 113 K HN 0.399 nan 8.250 nan 0.000 0.447 114 F N 1.627 121.549 119.950 -0.046 0.000 2.438 114 F HA 0.167 4.694 4.527 -0.000 0.000 0.356 114 F C 0.123 175.903 175.800 -0.034 0.000 1.099 114 F CA 0.228 58.201 58.000 -0.045 0.000 1.185 114 F CB 1.108 40.061 39.000 -0.078 0.000 1.115 114 F HN 0.436 nan 8.300 nan 0.000 0.526 115 E N 3.387 123.679 120.200 0.153 0.000 2.546 115 E HA 0.440 4.790 4.350 -0.000 0.000 0.227 115 E C 0.617 177.279 176.600 0.103 0.000 1.009 115 E CA -0.166 56.290 56.400 0.094 0.000 0.813 115 E CB 0.847 30.574 29.700 0.045 0.000 1.269 115 E HN 0.907 nan 8.360 nan 0.000 0.432 116 G N 3.680 112.545 108.800 0.108 0.000 2.669 116 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.250 116 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.250 116 G C 0.525 175.494 174.900 0.115 0.000 1.247 116 G CA 0.235 45.378 45.100 0.073 0.000 0.958 116 G HN 0.574 nan 8.290 nan 0.000 0.559 117 D N 0.347 120.813 120.400 0.110 0.000 2.366 117 D HA 0.197 4.837 4.640 -0.000 0.000 0.205 117 D C 1.062 177.506 176.300 0.239 0.000 1.022 117 D CA 1.375 55.456 54.000 0.135 0.000 0.868 117 D CB -0.251 40.584 40.800 0.058 0.000 0.953 117 D HN 0.505 nan 8.370 nan 0.000 0.514 118 T N 2.265 116.916 114.554 0.162 0.000 2.806 118 T HA 0.252 4.601 4.350 -0.000 0.000 0.290 118 T C -0.102 174.555 174.700 -0.071 0.000 0.966 118 T CA -0.744 61.392 62.100 0.060 0.000 1.060 118 T CB 1.722 70.602 68.868 0.020 0.000 0.927 118 T HN 0.050 nan 8.240 nan 0.000 0.485 119 L N 5.527 126.585 121.223 -0.275 0.000 2.313 119 L HA 0.462 4.802 4.340 -0.000 0.000 0.282 119 L C -0.774 175.986 176.870 -0.184 0.000 1.092 119 L CA -0.090 54.438 54.840 -0.519 0.000 0.831 119 L CB 0.420 42.231 42.059 -0.413 0.000 1.159 119 L HN 0.388 nan 8.230 nan 0.000 0.442 120 V N 5.445 125.270 119.914 -0.149 0.000 2.581 120 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 120 V C -0.101 175.970 176.094 -0.039 0.000 1.041 120 V CA -0.848 61.418 62.300 -0.057 0.000 0.907 120 V CB 1.976 33.781 31.823 -0.030 0.000 0.994 120 V HN 0.793 nan 8.190 nan 0.000 0.442 121 N N 3.810 122.515 118.700 0.009 0.000 2.573 121 N HA 0.395 5.135 4.740 -0.000 0.000 0.262 121 N C -0.725 174.815 175.510 0.050 0.000 1.029 121 N CA -0.533 52.537 53.050 0.034 0.000 0.882 121 N CB 0.939 39.472 38.487 0.077 0.000 1.204 121 N HN 0.598 nan 8.380 nan 0.000 0.519 122 R N 2.953 123.475 120.500 0.036 0.000 2.393 122 R HA 0.627 4.967 4.340 -0.000 0.000 0.310 122 R C -0.308 176.017 176.300 0.042 0.000 0.968 122 R CA -0.521 55.602 56.100 0.038 0.000 0.867 122 R CB 1.354 31.669 30.300 0.025 0.000 1.124 122 R HN 0.462 nan 8.270 nan 0.000 0.450 123 I N 0.617 121.209 120.570 0.038 0.000 2.934 123 I HA 0.509 4.679 4.170 -0.000 0.000 0.306 123 I C -0.105 176.008 176.117 -0.007 0.000 1.110 123 I CA -0.830 60.488 61.300 0.030 0.000 1.019 123 I CB 2.323 40.347 38.000 0.041 0.000 1.227 123 I HN 0.623 nan 8.210 nan 0.000 0.434 124 E N 4.223 124.414 120.200 -0.015 0.000 2.241 124 E HA 0.736 5.086 4.350 -0.000 0.000 0.263 124 E C -1.721 174.843 176.600 -0.059 0.000 0.882 124 E CA -0.636 55.733 56.400 -0.052 0.000 0.769 124 E CB 2.167 31.847 29.700 -0.033 0.000 1.185 124 E HN 0.686 nan 8.360 nan 0.000 0.415 125 L N 1.424 122.574 121.223 -0.122 0.000 2.365 125 L HA 0.785 5.125 4.340 -0.000 0.000 0.273 125 L C -0.560 176.219 176.870 -0.152 0.000 1.000 125 L CA -0.706 54.050 54.840 -0.140 0.000 0.819 125 L CB 1.807 43.740 42.059 -0.211 0.000 1.284 125 L HN 0.529 nan 8.230 nan 0.000 0.418 126 K N 3.811 124.167 120.400 -0.074 0.000 2.507 126 K HA 0.662 4.982 4.320 -0.000 0.000 0.252 126 K C -1.025 175.633 176.600 0.096 0.000 0.943 126 K CA -0.544 55.734 56.287 -0.015 0.000 0.808 126 K CB 1.871 34.376 32.500 0.008 0.000 1.142 126 K HN 0.835 nan 8.250 nan 0.000 0.426 127 G N 4.421 113.320 108.800 0.165 0.000 2.448 127 G HA2 0.735 4.694 3.960 -0.000 0.000 0.324 127 G HA3 0.735 4.694 3.960 -0.000 0.000 0.324 127 G C -0.677 174.504 174.900 0.469 0.000 1.203 127 G CA -0.850 44.548 45.100 0.497 0.000 0.954 127 G HN 0.692 nan 8.290 nan 0.000 0.480 128 I N -2.318 118.564 120.570 0.521 0.000 3.195 128 I HA 0.659 4.829 4.170 -0.000 0.000 0.313 128 I C -0.641 175.549 176.117 0.122 0.000 1.237 128 I CA -1.080 60.403 61.300 0.305 0.000 0.963 128 I CB 2.543 40.635 38.000 0.154 0.000 1.278 128 I HN 0.453 nan 8.210 nan 0.000 0.460 129 D N 0.486 120.931 120.400 0.074 0.000 3.012 129 D HA -0.209 4.431 4.640 -0.000 0.000 0.222 129 D C -0.666 175.554 176.300 -0.135 0.000 1.167 129 D CA 1.272 55.247 54.000 -0.042 0.000 0.854 129 D CB -1.379 39.363 40.800 -0.097 0.000 1.107 129 D HN 0.441 nan 8.370 nan 0.000 0.421 130 F N 1.049 121.042 119.950 0.072 0.000 2.467 130 F HA 0.210 4.736 4.527 -0.000 0.000 0.362 130 F C 1.565 177.386 175.800 0.035 0.000 1.090 130 F CA -0.054 57.973 58.000 0.046 0.000 1.202 130 F CB 0.670 39.698 39.000 0.047 0.000 1.113 130 F HN -0.384 nan 8.300 nan 0.000 0.541 131 K N 3.478 123.960 120.400 0.137 0.000 2.326 131 K HA 0.044 4.364 4.320 -0.000 0.000 0.275 131 K C 0.933 177.603 176.600 0.116 0.000 1.018 131 K CA -0.350 55.995 56.287 0.096 0.000 0.962 131 K CB 0.754 33.283 32.500 0.049 0.000 0.953 131 K HN 0.559 nan 8.250 nan 0.000 0.475 132 E N 2.202 122.457 120.200 0.091 0.000 2.299 132 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 132 E C 0.542 177.174 176.600 0.053 0.000 0.998 132 E CA 0.943 57.390 56.400 0.078 0.000 0.851 132 E CB -0.052 29.693 29.700 0.076 0.000 0.795 132 E HN 0.729 nan 8.360 nan 0.000 0.492 133 D N 1.166 121.594 120.400 0.046 0.000 2.340 133 D HA 0.075 4.715 4.640 -0.000 0.000 0.217 133 D C 0.727 177.045 176.300 0.031 0.000 1.081 133 D CA -0.079 53.941 54.000 0.033 0.000 0.842 133 D CB 0.133 40.949 40.800 0.028 0.000 0.934 133 D HN 0.031 nan 8.370 nan 0.000 0.511 134 G N 0.504 109.328 108.800 0.039 0.000 2.528 134 G HA2 0.062 4.022 3.960 -0.000 0.000 0.289 134 G HA3 0.062 4.022 3.960 -0.000 0.000 0.289 134 G C 0.891 175.798 174.900 0.012 0.000 1.192 134 G CA -0.566 44.553 45.100 0.031 0.000 0.921 134 G HN -0.043 nan 8.290 nan 0.000 0.512 135 N N -0.159 118.538 118.700 -0.004 0.000 2.223 135 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 135 N C 2.042 177.490 175.510 -0.103 0.000 1.016 135 N CA 0.815 53.845 53.050 -0.033 0.000 0.863 135 N CB -0.039 38.434 38.487 -0.023 0.000 0.983 135 N HN 0.331 nan 8.380 nan 0.000 0.429 136 I N 1.666 122.157 120.570 -0.132 0.000 2.094 136 I HA -0.175 3.995 4.170 -0.000 0.000 0.234 136 I C 2.420 178.379 176.117 -0.264 0.000 1.063 136 I CA 0.978 62.112 61.300 -0.277 0.000 1.328 136 I CB -0.702 37.103 38.000 -0.324 0.000 1.058 136 I HN 0.028 nan 8.210 nan 0.000 0.400 137 L N -0.102 121.052 121.223 -0.114 0.000 2.141 137 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 137 L C 2.231 179.122 176.870 0.035 0.000 1.094 137 L CA 1.198 56.003 54.840 -0.057 0.000 0.763 137 L CB -1.016 41.050 42.059 0.011 0.000 0.908 137 L HN 0.413 nan 8.230 nan 0.000 0.437 138 G N -2.554 106.259 108.800 0.021 0.000 2.776 138 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.209 138 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.209 138 G C 0.514 175.474 174.900 0.100 0.000 1.145 138 G CA -0.164 44.965 45.100 0.048 0.000 0.791 138 G HN 0.578 nan 8.290 nan 0.000 0.530 139 H N -0.641 118.380 119.070 -0.083 0.000 2.690 139 H HA -0.135 4.421 4.556 -0.000 0.000 0.309 139 H C 1.085 176.388 175.328 -0.042 0.000 1.138 139 H CA 1.292 57.293 56.048 -0.079 0.000 1.142 139 H CB -0.720 28.992 29.762 -0.084 0.000 1.410 139 H HN 0.509 nan 8.280 nan 0.000 0.409 140 K N 0.166 120.580 120.400 0.025 0.000 2.444 140 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 140 K C 0.466 177.078 176.600 0.020 0.000 1.024 140 K CA -0.104 56.199 56.287 0.027 0.000 1.077 140 K CB 0.511 33.023 32.500 0.019 0.000 0.833 140 K HN -0.029 nan 8.250 nan 0.000 0.517 141 L N 2.033 123.251 121.223 -0.008 0.000 2.367 141 L HA 0.099 4.438 4.340 -0.000 0.000 0.275 141 L C 0.387 177.299 176.870 0.070 0.000 1.129 141 L CA 0.254 55.098 54.840 0.007 0.000 0.839 141 L CB 0.721 42.737 42.059 -0.071 0.000 1.133 141 L HN 0.038 nan 8.230 nan 0.000 0.453 142 E N 1.318 121.572 120.200 0.091 0.000 2.373 142 E HA -0.021 4.329 4.350 -0.000 0.000 0.263 142 E C -1.071 175.646 176.600 0.194 0.000 1.073 142 E CA -0.259 56.219 56.400 0.130 0.000 0.894 142 E CB 0.556 30.319 29.700 0.105 0.000 1.008 142 E HN 0.439 nan 8.360 nan 0.000 0.420 143 Y N 4.969 125.316 120.300 0.077 0.000 2.636 143 Y HA 0.148 4.698 4.550 -0.000 0.000 0.334 143 Y C -0.955 175.009 175.900 0.107 0.000 1.286 143 Y CA -0.139 58.019 58.100 0.096 0.000 1.688 143 Y CB -0.773 37.730 38.460 0.072 0.000 1.662 143 Y HN 0.471 nan 8.280 nan 0.000 0.465 144 N N 0.728 119.443 118.700 0.025 0.000 3.308 144 N HA 0.381 5.120 4.740 -0.000 0.000 0.276 144 N C -2.323 173.272 175.510 0.141 0.000 1.533 144 N CA -0.997 52.072 53.050 0.031 0.000 0.878 144 N CB 1.280 39.811 38.487 0.072 0.000 1.566 144 N HN 0.102 nan 8.380 nan 0.000 0.546 145 Y N -1.104 119.200 120.300 0.006 0.000 2.609 145 Y HA 0.526 5.076 4.550 -0.000 0.000 0.336 145 Y C -1.077 174.827 175.900 0.007 0.000 1.129 145 Y CA -0.687 57.448 58.100 0.059 0.000 1.040 145 Y CB 1.928 40.415 38.460 0.044 0.000 1.310 145 Y HN 0.626 nan 8.280 nan 0.000 0.460 146 N N 0.113 118.721 118.700 -0.153 0.000 2.813 146 N HA 0.469 5.209 4.740 -0.000 0.000 0.320 146 N C -1.387 173.883 175.510 -0.401 0.000 1.315 146 N CA -0.720 52.189 53.050 -0.235 0.000 0.871 146 N CB 1.671 39.981 38.487 -0.294 0.000 1.241 146 N HN 0.403 nan 8.380 nan 0.000 0.602 147 S N -0.559 114.874 115.700 -0.446 0.000 2.489 147 S HA 0.451 4.921 4.470 -0.000 0.000 0.291 147 S C -0.853 173.417 174.600 -0.550 0.000 1.151 147 S CA -0.500 57.481 58.200 -0.366 0.000 1.082 147 S CB 0.519 63.636 63.200 -0.139 0.000 1.019 147 S HN 0.425 nan 8.310 nan 0.000 0.492 148 H N 0.705 119.789 119.070 0.023 0.000 2.907 148 H HA 0.455 5.011 4.556 -0.000 0.000 0.361 148 H C -0.863 174.421 175.328 -0.074 0.000 1.194 148 H CA -1.022 55.023 56.048 -0.004 0.000 1.152 148 H CB 1.087 30.877 29.762 0.045 0.000 1.867 148 H HN 0.505 nan 8.280 nan 0.000 0.561 149 N N 0.079 118.801 118.700 0.036 0.000 2.408 149 N HA 0.393 5.132 4.740 -0.000 0.000 0.280 149 N C -1.439 173.866 175.510 -0.342 0.000 1.002 149 N CA -0.506 52.404 53.050 -0.234 0.000 0.907 149 N CB 1.952 40.164 38.487 -0.457 0.000 1.161 149 N HN 0.108 nan 8.380 nan 0.000 0.488 150 V N 3.660 123.314 119.914 -0.433 0.000 2.328 150 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 150 V C -0.872 175.011 176.094 -0.352 0.000 1.021 150 V CA -0.558 61.458 62.300 -0.475 0.000 0.838 150 V CB -0.346 31.079 31.823 -0.662 0.000 0.999 150 V HN 0.597 nan 8.190 nan 0.000 0.447 151 Y N 5.341 125.671 120.300 0.051 0.000 2.365 151 Y HA 0.496 5.046 4.550 -0.000 0.000 0.340 151 Y C 0.507 176.416 175.900 0.016 0.000 1.016 151 Y CA -0.547 57.584 58.100 0.051 0.000 1.196 151 Y CB 0.734 39.225 38.460 0.051 0.000 1.167 151 Y HN 0.379 nan 8.280 nan 0.000 0.509 152 I N 4.405 124.993 120.570 0.029 0.000 2.607 152 I HA 0.550 4.720 4.170 -0.000 0.000 0.305 152 I C -0.252 175.873 176.117 0.013 0.000 0.995 152 I CA -1.007 60.266 61.300 -0.044 0.000 1.148 152 I CB 1.760 39.596 38.000 -0.274 0.000 1.323 152 I HN 0.635 nan 8.210 nan 0.000 0.461 153 M N 2.338 121.941 119.600 0.005 0.000 2.471 153 M HA 0.497 4.977 4.480 -0.000 0.000 0.284 153 M C -0.825 175.457 176.300 -0.030 0.000 1.203 153 M CA -0.478 54.838 55.300 0.027 0.000 0.915 153 M CB 2.668 35.290 32.600 0.037 0.000 1.734 153 M HN 0.674 nan 8.290 nan 0.000 0.485 154 A N 1.251 124.063 122.820 -0.013 0.000 2.401 154 A HA 0.340 4.660 4.320 -0.000 0.000 0.259 154 A C -0.618 176.928 177.584 -0.064 0.000 1.103 154 A CA -0.113 51.884 52.037 -0.066 0.000 0.789 154 A CB 0.157 19.142 19.000 -0.024 0.000 1.035 154 A HN 0.767 nan 8.150 nan 0.000 0.491 155 D N 2.814 123.150 120.400 -0.108 0.000 2.467 155 D HA 0.159 4.799 4.640 -0.000 0.000 0.220 155 D C 0.599 176.867 176.300 -0.054 0.000 1.103 155 D CA -0.486 53.472 54.000 -0.069 0.000 0.886 155 D CB 0.630 41.382 40.800 -0.080 0.000 1.025 155 D HN 0.338 nan 8.370 nan 0.000 0.514 156 K N 2.488 122.872 120.400 -0.027 0.000 1.972 156 K HA -0.226 4.094 4.320 -0.000 0.000 0.227 156 K C 2.041 178.635 176.600 -0.009 0.000 1.046 156 K CA 1.463 57.742 56.287 -0.014 0.000 1.013 156 K CB -0.736 31.761 32.500 -0.004 0.000 0.741 156 K HN 0.613 nan 8.250 nan 0.000 0.446 157 Q N 1.416 121.214 119.800 -0.004 0.000 2.062 157 Q HA -0.226 4.114 4.340 -0.000 0.000 0.209 157 Q C 1.441 177.442 176.000 0.003 0.000 0.996 157 Q CA 1.844 57.648 55.803 0.002 0.000 0.859 157 Q CB -0.518 28.223 28.738 0.004 0.000 0.920 157 Q HN 0.171 nan 8.270 nan 0.000 0.415 158 K N 0.937 121.335 120.400 -0.003 0.000 2.362 158 K HA -0.095 4.225 4.320 -0.000 0.000 0.200 158 K C 0.576 177.177 176.600 0.002 0.000 1.046 158 K CA 0.849 57.137 56.287 0.001 0.000 0.952 158 K CB -0.589 31.909 32.500 -0.005 0.000 0.753 158 K HN 0.578 nan 8.250 nan 0.000 0.466 159 N N -0.602 118.093 118.700 -0.010 0.000 2.815 159 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 159 N C -0.094 175.402 175.510 -0.024 0.000 1.114 159 N CA 0.975 54.029 53.050 0.007 0.000 0.717 159 N CB -0.981 37.533 38.487 0.045 0.000 1.074 159 N HN 0.395 nan 8.380 nan 0.000 0.555 160 G N -0.707 108.002 108.800 -0.152 0.000 3.195 160 G HA2 0.763 4.722 3.960 -0.000 0.000 0.217 160 G HA3 0.763 4.722 3.960 -0.000 0.000 0.217 160 G C -0.617 173.941 174.900 -0.571 0.000 1.166 160 G CA -0.265 44.576 45.100 -0.431 0.000 0.812 160 G HN 0.657 nan 8.290 nan 0.000 0.617 161 I N -2.562 117.625 120.570 -0.639 0.000 2.865 161 I HA 0.725 4.894 4.170 -0.000 0.000 0.302 161 I C -1.405 174.578 176.117 -0.222 0.000 1.140 161 I CA -1.100 59.933 61.300 -0.445 0.000 1.021 161 I CB 2.698 40.346 38.000 -0.586 0.000 1.233 161 I HN 0.183 nan 8.210 nan 0.000 0.427 162 K N 3.779 124.117 120.400 -0.104 0.000 2.307 162 K HA 0.708 5.027 4.320 -0.000 0.000 0.263 162 K C -1.285 175.339 176.600 0.040 0.000 0.973 162 K CA -0.668 55.616 56.287 -0.005 0.000 0.846 162 K CB 2.480 34.992 32.500 0.020 0.000 1.100 162 K HN 0.484 nan 8.250 nan 0.000 0.438 163 V N 2.708 122.683 119.914 0.103 0.000 2.715 163 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 163 V C -0.695 175.538 176.094 0.232 0.000 1.054 163 V CA -0.941 61.465 62.300 0.176 0.000 0.928 163 V CB 1.847 33.800 31.823 0.216 0.000 1.007 163 V HN 0.935 nan 8.190 nan 0.000 0.437 164 N N 2.750 121.629 118.700 0.299 0.000 2.521 164 N HA 0.695 5.435 4.740 -0.000 0.000 0.269 164 N C -1.254 174.470 175.510 0.356 0.000 1.079 164 N CA -0.565 52.600 53.050 0.192 0.000 0.980 164 N CB 1.978 40.483 38.487 0.031 0.000 1.667 164 N HN 0.589 nan 8.380 nan 0.000 0.498 165 F N -0.490 119.440 119.950 -0.035 0.000 2.773 165 F HA 0.608 5.134 4.527 -0.000 0.000 0.314 165 F C -1.469 174.283 175.800 -0.079 0.000 1.160 165 F CA -1.016 56.972 58.000 -0.020 0.000 0.920 165 F CB 1.049 40.016 39.000 -0.055 0.000 1.323 165 F HN 0.393 nan 8.300 nan 0.000 0.457 166 K N 0.349 120.717 120.400 -0.053 0.000 2.259 166 K HA 0.727 5.046 4.320 -0.000 0.000 0.249 166 K C -1.339 175.128 176.600 -0.222 0.000 0.942 166 K CA -0.763 55.435 56.287 -0.148 0.000 0.816 166 K CB 2.325 34.775 32.500 -0.083 0.000 1.155 166 K HN 0.878 nan 8.250 nan 0.000 0.428 167 T N 1.663 116.026 114.554 -0.319 0.000 2.887 167 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 167 T C -1.158 173.221 174.700 -0.535 0.000 1.021 167 T CA -0.704 60.985 62.100 -0.684 0.000 1.000 167 T CB 0.809 69.423 68.868 -0.425 0.000 1.034 167 T HN 0.451 nan 8.240 nan 0.000 0.467 168 R N 2.803 123.046 120.500 -0.428 0.000 2.343 168 R HA 0.432 4.772 4.340 -0.000 0.000 0.320 168 R C -0.854 175.241 176.300 -0.343 0.000 0.956 168 R CA -0.853 55.107 56.100 -0.233 0.000 0.836 168 R CB 0.885 31.187 30.300 0.003 0.000 1.151 168 R HN 0.583 nan 8.270 nan 0.000 0.450 169 H N 1.996 121.065 119.070 -0.001 0.000 2.539 169 H HA 0.222 4.777 4.556 -0.000 0.000 0.332 169 H C -0.405 174.924 175.328 0.002 0.000 1.031 169 H CA -0.729 55.306 56.048 -0.022 0.000 1.206 169 H CB 1.307 31.082 29.762 0.023 0.000 1.446 169 H HN 0.526 nan 8.280 nan 0.000 0.496 170 N N 3.340 122.109 118.700 0.114 0.000 2.518 170 N HA 0.106 4.845 4.740 -0.000 0.000 0.266 170 N C 0.023 175.581 175.510 0.081 0.000 1.196 170 N CA -0.409 52.688 53.050 0.078 0.000 0.947 170 N CB 1.122 39.642 38.487 0.055 0.000 1.098 170 N HN 0.327 nan 8.380 nan 0.000 0.450 171 I N 1.149 121.757 120.570 0.064 0.000 2.793 171 I HA 0.035 4.205 4.170 -0.000 0.000 0.313 171 I C 1.809 177.955 176.117 0.048 0.000 0.998 171 I CA -0.546 60.786 61.300 0.053 0.000 1.140 171 I CB 1.087 39.114 38.000 0.044 0.000 1.327 171 I HN 0.696 nan 8.210 nan 0.000 0.491 172 E N 1.756 121.983 120.200 0.046 0.000 2.409 172 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 172 E C 0.209 176.829 176.600 0.034 0.000 1.024 172 E CA 0.884 57.310 56.400 0.043 0.000 0.861 172 E CB -0.138 29.588 29.700 0.043 0.000 0.788 172 E HN 0.709 nan 8.360 nan 0.000 0.521 173 D N -0.035 120.383 120.400 0.031 0.000 2.561 173 D HA 0.099 4.738 4.640 -0.000 0.000 0.232 173 D C 1.147 177.462 176.300 0.025 0.000 1.198 173 D CA 0.343 54.358 54.000 0.026 0.000 0.826 173 D CB 0.440 41.254 40.800 0.023 0.000 0.992 173 D HN 0.284 nan 8.370 nan 0.000 0.490 174 G N 1.373 110.190 108.800 0.029 0.000 2.708 174 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.229 174 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.229 174 G C 0.697 175.614 174.900 0.028 0.000 1.236 174 G CA 0.614 45.730 45.100 0.027 0.000 0.749 174 G HN 0.784 nan 8.290 nan 0.000 0.515 175 S N -0.333 115.384 115.700 0.028 0.000 2.586 175 S HA 0.379 4.848 4.470 -0.000 0.000 0.256 175 S C 0.151 174.773 174.600 0.037 0.000 1.392 175 S CA 0.412 58.629 58.200 0.029 0.000 0.983 175 S CB 1.550 64.767 63.200 0.028 0.000 0.897 175 S HN 1.355 nan 8.310 nan 0.000 0.566 176 V N 1.782 121.718 119.914 0.037 0.000 2.483 176 V HA 0.392 4.512 4.120 -0.000 0.000 0.297 176 V C -0.370 175.759 176.094 0.059 0.000 1.027 176 V CA -0.631 61.696 62.300 0.045 0.000 0.855 176 V CB 1.511 33.349 31.823 0.026 0.000 0.995 176 V HN 0.907 nan 8.190 nan 0.000 0.424 177 Q N 4.865 124.726 119.800 0.100 0.000 2.314 177 Q HA 0.518 4.857 4.340 -0.000 0.000 0.257 177 Q C -1.127 174.958 176.000 0.142 0.000 0.975 177 Q CA 0.136 56.024 55.803 0.142 0.000 0.933 177 Q CB 0.946 29.799 28.738 0.192 0.000 1.195 177 Q HN 0.699 nan 8.270 nan 0.000 0.426 178 L N 2.871 124.148 121.223 0.089 0.000 2.350 178 L HA 0.756 5.096 4.340 -0.000 0.000 0.275 178 L C -0.254 176.650 176.870 0.056 0.000 1.099 178 L CA -0.871 53.981 54.840 0.020 0.000 0.808 178 L CB 1.393 43.450 42.059 -0.004 0.000 1.149 178 L HN 0.757 nan 8.230 nan 0.000 0.442 179 A N 2.484 125.278 122.820 -0.044 0.000 2.332 179 A HA 0.396 4.716 4.320 -0.000 0.000 0.300 179 A C -0.957 176.501 177.584 -0.210 0.000 1.153 179 A CA -0.694 51.233 52.037 -0.184 0.000 0.764 179 A CB 0.638 19.491 19.000 -0.246 0.000 1.174 179 A HN 0.686 nan 8.150 nan 0.000 0.467 180 D N 2.058 122.335 120.400 -0.205 0.000 2.295 180 D HA 0.291 4.931 4.640 -0.000 0.000 0.248 180 D C -0.777 175.369 176.300 -0.257 0.000 1.154 180 D CA 0.542 54.448 54.000 -0.157 0.000 0.857 180 D CB 0.720 41.531 40.800 0.018 0.000 1.117 180 D HN 0.582 nan 8.370 nan 0.000 0.468 181 H N 1.493 120.228 119.070 -0.558 0.000 2.459 181 H HA 0.275 4.831 4.556 -0.000 0.000 0.332 181 H C -0.838 174.195 175.328 -0.492 0.000 1.094 181 H CA -0.306 55.413 56.048 -0.549 0.000 1.224 181 H CB 0.706 29.835 29.762 -1.055 0.000 1.449 181 H HN 0.323 nan 8.280 nan 0.000 0.484 182 Y N 1.744 122.059 120.300 0.025 0.000 2.388 182 Y HA 0.266 4.816 4.550 -0.000 0.000 0.328 182 Y C 0.091 176.046 175.900 0.091 0.000 0.963 182 Y CA -0.552 57.598 58.100 0.082 0.000 1.240 182 Y CB 1.307 39.849 38.460 0.136 0.000 1.118 182 Y HN 0.536 nan 8.280 nan 0.000 0.484 183 Q N 3.121 123.056 119.800 0.225 0.000 2.377 183 Q HA 0.534 4.874 4.340 -0.000 0.000 0.271 183 Q C -1.565 174.533 176.000 0.162 0.000 1.077 183 Q CA -0.901 55.029 55.803 0.211 0.000 0.820 183 Q CB 2.559 31.460 28.738 0.272 0.000 1.347 183 Q HN 0.760 nan 8.270 nan 0.000 0.444 184 Q N 2.328 122.210 119.800 0.138 0.000 2.345 184 Q HA 0.471 4.811 4.340 -0.000 0.000 0.275 184 Q C -1.881 174.168 176.000 0.082 0.000 1.063 184 Q CA -0.588 55.263 55.803 0.080 0.000 0.819 184 Q CB 1.935 30.718 28.738 0.074 0.000 1.356 184 Q HN 0.735 nan 8.270 nan 0.000 0.418 185 N N 0.933 119.631 118.700 -0.004 0.000 2.336 185 N HA 0.506 5.246 4.740 -0.000 0.000 0.290 185 N C -1.891 173.611 175.510 -0.012 0.000 1.058 185 N CA -0.435 52.633 53.050 0.030 0.000 0.865 185 N CB 2.377 40.819 38.487 -0.074 0.000 1.581 185 N HN 0.578 nan 8.380 nan 0.000 0.480 186 T N -1.116 113.549 114.554 0.185 0.000 2.921 186 T HA 0.596 4.946 4.350 -0.000 0.000 0.297 186 T C -3.068 171.844 174.700 0.353 0.000 1.013 186 T CA -2.001 60.226 62.100 0.211 0.000 0.990 186 T CB 2.312 71.257 68.868 0.127 0.000 1.023 186 T HN 0.126 nan 8.240 nan 0.000 0.447 187 P HA 0.307 nan 4.420 nan 0.000 0.272 187 P C 0.448 177.863 177.300 0.191 0.000 1.240 187 P CA -0.539 62.734 63.100 0.289 0.000 0.791 187 P CB 1.220 33.041 31.700 0.201 0.000 0.978 188 I N -0.562 120.096 120.570 0.148 0.000 3.081 188 I HA 0.088 4.258 4.170 -0.000 0.000 0.274 188 I C 1.605 177.767 176.117 0.074 0.000 1.178 188 I CA 0.419 61.780 61.300 0.102 0.000 1.460 188 I CB -0.441 37.607 38.000 0.080 0.000 1.137 188 I HN 0.399 nan 8.210 nan 0.000 0.443 189 G N 0.685 109.526 108.800 0.068 0.000 2.572 189 G HA2 0.075 4.035 3.960 -0.000 0.000 0.261 189 G HA3 0.075 4.035 3.960 -0.000 0.000 0.261 189 G C 0.136 175.066 174.900 0.049 0.000 1.197 189 G CA -0.280 44.849 45.100 0.048 0.000 0.870 189 G HN 0.188 nan 8.290 nan 0.000 0.548 190 D N 0.393 120.815 120.400 0.036 0.000 2.350 190 D HA 0.043 4.683 4.640 -0.000 0.000 0.213 190 D C 1.528 177.845 176.300 0.029 0.000 1.031 190 D CA 0.260 54.280 54.000 0.034 0.000 0.861 190 D CB 0.356 41.172 40.800 0.026 0.000 0.926 190 D HN 0.410 nan 8.370 nan 0.000 0.520 191 G N 2.590 111.404 108.800 0.023 0.000 2.606 191 G HA2 0.316 4.276 3.960 -0.000 0.000 0.252 191 G HA3 0.316 4.276 3.960 -0.000 0.000 0.252 191 G C -1.991 172.919 174.900 0.018 0.000 1.206 191 G CA -0.711 44.398 45.100 0.015 0.000 0.861 191 G HN -0.055 nan 8.290 nan 0.000 0.561 192 P HA 0.326 nan 4.420 nan 0.000 0.272 192 P C -0.783 176.520 177.300 0.005 0.000 1.223 192 P CA -0.222 62.886 63.100 0.012 0.000 0.784 192 P CB 1.633 33.335 31.700 0.003 0.000 0.923 193 V N 2.343 122.270 119.914 0.022 0.000 3.078 193 V HA 0.281 4.401 4.120 -0.000 0.000 0.311 193 V C 0.001 176.115 176.094 0.034 0.000 1.138 193 V CA -1.144 61.165 62.300 0.014 0.000 1.007 193 V CB 2.393 34.262 31.823 0.077 0.000 1.045 193 V HN 0.376 nan 8.190 nan 0.000 0.432 194 L N 4.053 125.279 121.223 0.005 0.000 2.313 194 L HA 0.332 4.672 4.340 -0.000 0.000 0.282 194 L C -0.881 176.038 176.870 0.083 0.000 1.092 194 L CA -0.283 54.552 54.840 -0.007 0.000 0.831 194 L CB 0.718 42.722 42.059 -0.093 0.000 1.159 194 L HN 0.356 nan 8.230 nan 0.000 0.442 195 L N 7.135 128.374 121.223 0.027 0.000 2.289 195 L HA 0.563 4.903 4.340 -0.000 0.000 0.285 195 L C -1.873 174.996 176.870 -0.002 0.000 1.049 195 L CA -1.163 53.684 54.840 0.012 0.000 0.804 195 L CB 1.080 43.135 42.059 -0.006 0.000 1.195 195 L HN 0.400 nan 8.230 nan 0.000 0.428 196 P HA 0.393 nan 4.420 nan 0.000 0.288 196 P C -1.215 176.241 177.300 0.260 0.000 1.300 196 P CA -0.759 62.439 63.100 0.163 0.000 0.910 196 P CB 1.600 33.478 31.700 0.297 0.000 1.256 197 D N 0.129 120.803 120.400 0.458 0.000 2.371 197 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 197 D C 0.279 176.761 176.300 0.304 0.000 1.218 197 D CA 0.273 54.443 54.000 0.284 0.000 0.945 197 D CB -0.010 40.915 40.800 0.207 0.000 1.137 197 D HN 0.231 nan 8.370 nan 0.000 0.464 198 N N 1.137 119.964 118.700 0.212 0.000 2.458 198 N HA 0.128 4.868 4.740 -0.000 0.000 0.258 198 N C 0.004 175.700 175.510 0.311 0.000 1.219 198 N CA 0.450 53.633 53.050 0.222 0.000 0.902 198 N CB 0.234 38.813 38.487 0.154 0.000 1.076 198 N HN 0.461 nan 8.380 nan 0.000 0.455 199 H N -0.955 118.196 119.070 0.135 0.000 2.876 199 H HA 0.280 4.836 4.556 -0.000 0.000 0.284 199 H C -1.530 173.891 175.328 0.155 0.000 1.445 199 H CA -0.856 55.253 56.048 0.101 0.000 1.141 199 H CB 0.364 30.089 29.762 -0.062 0.000 1.816 199 H HN 0.517 nan 8.280 nan 0.000 0.511 200 Y N -0.113 120.112 120.300 -0.124 0.000 2.609 200 Y HA 0.724 5.274 4.550 -0.000 0.000 0.342 200 Y C -1.669 174.069 175.900 -0.270 0.000 1.058 200 Y CA -1.458 56.432 58.100 -0.349 0.000 1.055 200 Y CB 1.504 39.601 38.460 -0.606 0.000 1.292 200 Y HN 0.548 nan 8.280 nan 0.000 0.476 201 L N 2.331 123.441 121.223 -0.187 0.000 2.317 201 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 201 L C -0.183 176.643 176.870 -0.074 0.000 1.024 201 L CA -0.987 53.734 54.840 -0.198 0.000 0.810 201 L CB 2.008 43.950 42.059 -0.195 0.000 1.240 201 L HN 0.800 nan 8.230 nan 0.000 0.427 202 S N 1.576 117.239 115.700 -0.063 0.000 2.461 202 S HA 0.435 4.905 4.470 -0.000 0.000 0.322 202 S C -0.127 174.464 174.600 -0.015 0.000 1.063 202 S CA -0.588 57.621 58.200 0.015 0.000 1.120 202 S CB 0.414 63.646 63.200 0.053 0.000 0.968 202 S HN 0.682 nan 8.310 nan 0.000 0.467 203 T N 2.840 117.384 114.554 -0.016 0.000 2.895 203 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 203 T C -0.750 173.972 174.700 0.036 0.000 1.014 203 T CA -0.785 61.319 62.100 0.006 0.000 1.037 203 T CB 1.304 70.164 68.868 -0.013 0.000 1.006 203 T HN 0.606 nan 8.240 nan 0.000 0.468 204 Q N 1.357 121.206 119.800 0.081 0.000 2.305 204 Q HA 0.630 4.970 4.340 -0.000 0.000 0.271 204 Q C -1.278 174.790 176.000 0.112 0.000 1.046 204 Q CA -0.906 54.956 55.803 0.099 0.000 0.798 204 Q CB 2.685 31.508 28.738 0.142 0.000 1.286 204 Q HN 0.777 nan 8.270 nan 0.000 0.435 205 S N 0.761 116.525 115.700 0.107 0.000 2.548 205 S HA 0.883 5.353 4.470 -0.000 0.000 0.286 205 S C -1.370 173.272 174.600 0.070 0.000 1.098 205 S CA -0.819 57.403 58.200 0.037 0.000 0.930 205 S CB 1.923 65.064 63.200 -0.098 0.000 1.070 205 S HN 0.660 nan 8.310 nan 0.000 0.480 206 A N 2.495 125.325 122.820 0.016 0.000 2.381 206 A HA 0.756 5.076 4.320 -0.000 0.000 0.299 206 A C -1.059 176.500 177.584 -0.042 0.000 1.049 206 A CA -0.688 51.361 52.037 0.021 0.000 0.715 206 A CB 0.600 19.631 19.000 0.051 0.000 1.222 206 A HN 0.735 nan 8.150 nan 0.000 0.428 207 L N 2.104 123.270 121.223 -0.095 0.000 2.334 207 L HA 0.839 5.179 4.340 -0.000 0.000 0.275 207 L C 0.580 177.444 176.870 -0.009 0.000 1.036 207 L CA -0.487 54.228 54.840 -0.208 0.000 0.807 207 L CB 1.677 43.322 42.059 -0.691 0.000 1.231 207 L HN 0.895 nan 8.230 nan 0.000 0.438 208 S N 1.207 116.980 115.700 0.122 0.000 2.688 208 S HA 0.702 5.172 4.470 -0.000 0.000 0.275 208 S C -1.143 173.537 174.600 0.133 0.000 1.175 208 S CA -1.055 57.271 58.200 0.210 0.000 0.818 208 S CB 2.345 65.597 63.200 0.087 0.000 1.157 208 S HN 0.523 nan 8.310 nan 0.000 0.482 209 K N 0.440 120.856 120.400 0.027 0.000 2.267 209 K HA 0.582 4.901 4.320 -0.000 0.000 0.246 209 K C -1.602 175.051 176.600 0.087 0.000 0.954 209 K CA -0.610 55.631 56.287 -0.076 0.000 0.824 209 K CB 1.396 33.788 32.500 -0.181 0.000 1.167 209 K HN 0.638 nan 8.250 nan 0.000 0.431 210 D N 2.305 122.909 120.400 0.341 0.000 2.277 210 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 210 D C -1.552 174.825 176.300 0.128 0.000 1.134 210 D CA -2.115 52.008 54.000 0.205 0.000 0.863 210 D CB 1.330 42.201 40.800 0.119 0.000 1.143 210 D HN 0.221 nan 8.370 nan 0.000 0.458 211 P HA -0.089 nan 4.420 nan 0.000 0.221 211 P C 0.672 177.979 177.300 0.013 0.000 1.150 211 P CA 0.942 64.060 63.100 0.030 0.000 0.800 211 P CB 0.052 31.762 31.700 0.016 0.000 0.787 212 N N -0.237 118.458 118.700 -0.008 0.000 2.270 212 N HA 0.033 4.773 4.740 -0.000 0.000 0.198 212 N C 0.512 175.980 175.510 -0.069 0.000 1.117 212 N CA -0.096 52.935 53.050 -0.031 0.000 0.845 212 N CB -0.206 38.261 38.487 -0.033 0.000 0.980 212 N HN 0.145 nan 8.380 nan 0.000 0.486 213 E N 0.557 120.692 120.200 -0.109 0.000 2.156 213 E HA 0.336 4.686 4.350 -0.000 0.000 0.279 213 E C 0.392 176.912 176.600 -0.134 0.000 0.965 213 E CA -0.515 55.733 56.400 -0.254 0.000 0.789 213 E CB 1.230 30.499 29.700 -0.718 0.000 1.098 213 E HN 0.044 nan 8.360 nan 0.000 0.397 214 K N 3.201 123.545 120.400 -0.093 0.000 2.242 214 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 214 K C 0.242 176.858 176.600 0.026 0.000 1.050 214 K CA 0.394 56.673 56.287 -0.014 0.000 0.981 214 K CB 0.089 32.581 32.500 -0.014 0.000 0.795 214 K HN 0.443 nan 8.250 nan 0.000 0.477 215 R N 1.711 122.212 120.500 0.002 0.000 2.615 215 R HA 0.056 4.396 4.340 -0.000 0.000 0.270 215 R C 0.019 176.451 176.300 0.220 0.000 1.081 215 R CA -0.526 55.620 56.100 0.077 0.000 1.154 215 R CB 0.226 30.554 30.300 0.047 0.000 1.063 215 R HN -0.044 nan 8.270 nan 0.000 0.519 216 D N 1.964 122.521 120.400 0.261 0.000 2.450 216 D HA -0.020 4.619 4.640 -0.000 0.000 0.247 216 D C -0.324 176.306 176.300 0.550 0.000 1.162 216 D CA 0.823 55.056 54.000 0.389 0.000 0.879 216 D CB 0.386 41.392 40.800 0.344 0.000 1.163 216 D HN 0.567 nan 8.370 nan 0.000 0.472 217 H N 1.216 120.380 119.070 0.157 0.000 2.905 217 H HA 0.524 5.080 4.556 -0.000 0.000 0.280 217 H C -1.558 173.252 175.328 -0.864 0.000 1.445 217 H CA -1.111 54.798 56.048 -0.232 0.000 1.165 217 H CB 0.726 30.418 29.762 -0.116 0.000 1.857 217 H HN 0.442 nan 8.280 nan 0.000 0.567 218 M N 1.586 120.584 119.600 -1.002 0.000 2.365 218 M HA 0.520 5.000 4.480 -0.000 0.000 0.287 218 M C -2.194 173.966 176.300 -0.234 0.000 1.154 218 M CA -0.703 54.157 55.300 -0.735 0.000 0.941 218 M CB 2.291 34.335 32.600 -0.927 0.000 1.704 218 M HN 0.350 nan 8.290 nan 0.000 0.479 219 V N 4.909 124.759 119.914 -0.106 0.000 2.417 219 V HA 0.655 4.775 4.120 -0.000 0.000 0.291 219 V C -1.053 175.023 176.094 -0.030 0.000 1.024 219 V CA -0.683 61.593 62.300 -0.039 0.000 0.861 219 V CB 1.528 33.349 31.823 -0.004 0.000 0.985 219 V HN 0.801 nan 8.190 nan 0.000 0.436 220 L N 6.079 127.291 121.223 -0.018 0.000 2.385 220 L HA 0.777 5.117 4.340 -0.000 0.000 0.273 220 L C -1.081 175.743 176.870 -0.077 0.000 0.990 220 L CA -0.361 54.462 54.840 -0.028 0.000 0.821 220 L CB 1.733 43.831 42.059 0.066 0.000 1.279 220 L HN 0.655 nan 8.230 nan 0.000 0.412 221 L N 4.167 125.331 121.223 -0.099 0.000 2.329 221 L HA 0.726 5.065 4.340 -0.000 0.000 0.279 221 L C -0.964 175.778 176.870 -0.215 0.000 1.014 221 L CA 0.180 54.919 54.840 -0.167 0.000 0.814 221 L CB 1.648 43.640 42.059 -0.112 0.000 1.257 221 L HN 0.828 nan 8.230 nan 0.000 0.424 222 E N 3.239 123.214 120.200 -0.377 0.000 2.343 222 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 222 E C -2.002 174.280 176.600 -0.530 0.000 0.910 222 E CA -0.609 55.605 56.400 -0.311 0.000 0.757 222 E CB 1.523 31.116 29.700 -0.178 0.000 1.218 222 E HN 0.524 nan 8.360 nan 0.000 0.435 223 F N 2.462 122.407 119.950 -0.009 0.000 2.507 223 F HA 0.471 4.998 4.527 -0.000 0.000 0.328 223 F C -0.667 175.126 175.800 -0.011 0.000 1.136 223 F CA -0.668 57.334 58.000 0.003 0.000 0.930 223 F CB 1.924 40.927 39.000 0.004 0.000 1.166 223 F HN 0.119 nan 8.300 nan 0.000 0.436 224 V N 1.857 121.853 119.914 0.138 0.000 2.638 224 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 224 V C -0.440 175.668 176.094 0.023 0.000 1.052 224 V CA -0.783 61.544 62.300 0.045 0.000 0.885 224 V CB 2.066 33.878 31.823 -0.019 0.000 0.999 224 V HN 0.799 nan 8.190 nan 0.000 0.424 225 T N 1.378 115.908 114.554 -0.040 0.000 2.893 225 T HA 0.856 5.206 4.350 -0.000 0.000 0.293 225 T C -0.283 174.265 174.700 -0.254 0.000 1.027 225 T CA -0.295 61.740 62.100 -0.108 0.000 0.988 225 T CB 1.938 70.773 68.868 -0.055 0.000 1.043 225 T HN 1.160 nan 8.240 nan 0.000 0.461 226 A N 1.863 124.421 122.820 -0.438 0.000 2.322 226 A HA 0.943 5.262 4.320 -0.000 0.000 0.269 226 A C 0.448 177.750 177.584 -0.470 0.000 1.094 226 A CA -0.151 51.514 52.037 -0.621 0.000 0.807 226 A CB 0.035 18.237 19.000 -1.329 0.000 1.047 226 A HN 1.936 nan 8.150 nan 0.000 0.487 227 A N -0.592 121.902 122.820 -0.545 0.000 2.564 227 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 227 A C 0.381 177.565 177.584 -0.667 0.000 1.102 227 A CA 0.039 51.742 52.037 -0.556 0.000 0.660 227 A CB 0.125 18.792 19.000 -0.555 0.000 1.283 227 A HN 2.641 nan 8.150 nan 0.000 0.430 228 G N -1.183 107.419 108.800 -0.329 0.000 2.168 228 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.197 228 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.197 228 G C -0.072 174.838 174.900 0.017 0.000 0.997 228 G CA 0.277 45.356 45.100 -0.035 0.000 0.658 228 G HN 1.098 nan 8.290 nan 0.000 0.513 229 I N 0.000 120.554 120.570 -0.027 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 229 I CB 0.000 37.900 38.000 -0.166 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494