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 1eme_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 AAGIT 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 0.000 176.538 176.600 -0.104 0.000 1.382 6 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 6 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 7 L N -0.263 120.854 121.223 -0.177 0.000 2.408 7 L HA 0.395 4.735 4.340 0.000 0.000 0.215 7 L C 0.704 177.309 176.870 -0.441 0.000 1.081 7 L CA 0.394 54.958 54.840 -0.459 0.000 0.840 7 L CB 0.057 41.598 42.059 -0.864 0.000 1.002 7 L HN 0.039 nan 8.230 nan 0.000 0.468 8 F N -0.386 119.581 119.950 0.030 0.000 2.837 8 F HA 0.102 4.629 4.527 0.000 0.000 0.298 8 F C 1.902 177.745 175.800 0.072 0.000 1.161 8 F CA -0.060 57.979 58.000 0.066 0.000 1.353 8 F CB -0.458 38.529 39.000 -0.021 0.000 0.951 8 F HN -0.033 nan 8.300 nan 0.000 0.508 9 T N -3.105 111.538 114.554 0.150 0.000 3.085 9 T HA 0.328 4.678 4.350 0.000 0.000 0.263 9 T C 1.188 175.965 174.700 0.127 0.000 1.127 9 T CA 0.671 62.841 62.100 0.117 0.000 1.103 9 T CB 0.058 68.961 68.868 0.058 0.000 0.921 9 T HN 0.295 nan 8.240 nan 0.000 0.510 10 G N 0.446 109.334 108.800 0.146 0.000 3.183 10 G HA2 0.533 4.493 3.960 0.000 0.000 0.247 10 G HA3 0.533 4.493 3.960 0.000 0.000 0.247 10 G C -1.315 173.704 174.900 0.199 0.000 1.211 10 G CA -0.653 44.536 45.100 0.148 0.000 0.835 10 G HN 0.140 nan 8.290 nan 0.000 0.604 11 V N 1.404 121.414 119.914 0.161 0.000 2.372 11 V HA 0.313 4.433 4.120 0.000 0.000 0.261 11 V C 0.036 176.236 176.094 0.177 0.000 1.055 11 V CA -0.319 62.079 62.300 0.162 0.000 0.930 11 V CB 0.637 32.514 31.823 0.090 0.000 1.031 11 V HN 0.399 nan 8.190 nan 0.000 0.479 12 V N 8.217 128.303 119.914 0.287 0.000 2.465 12 V HA 0.315 4.435 4.120 0.000 0.000 0.279 12 V C -2.182 174.020 176.094 0.180 0.000 1.045 12 V CA -2.111 60.372 62.300 0.306 0.000 0.938 12 V CB 1.304 33.472 31.823 0.575 0.000 0.986 12 V HN 0.668 nan 8.190 nan 0.000 0.467 13 P HA 0.356 nan 4.420 nan 0.000 0.271 13 P C -0.654 176.657 177.300 0.017 0.000 1.216 13 P CA 0.123 63.245 63.100 0.036 0.000 0.776 13 P CB 0.537 32.262 31.700 0.042 0.000 0.881 14 I N 2.833 123.364 120.570 -0.064 0.000 2.509 14 I HA 0.487 4.657 4.170 0.000 0.000 0.293 14 I C -0.436 175.642 176.117 -0.064 0.000 1.020 14 I CA -0.914 60.340 61.300 -0.077 0.000 1.088 14 I CB 1.963 39.858 38.000 -0.175 0.000 1.267 14 I HN 0.146 nan 8.210 nan 0.000 0.430 15 L N 6.635 127.840 121.223 -0.029 0.000 2.385 15 L HA 0.725 5.065 4.340 0.000 0.000 0.273 15 L C -1.190 175.700 176.870 0.032 0.000 0.990 15 L CA -0.433 54.404 54.840 -0.006 0.000 0.821 15 L CB 1.905 43.965 42.059 0.002 0.000 1.279 15 L HN 0.343 nan 8.230 nan 0.000 0.412 16 V N 3.294 123.257 119.914 0.081 0.000 2.914 16 V HA 0.679 4.799 4.120 0.000 0.000 0.314 16 V C -1.047 175.131 176.094 0.140 0.000 1.084 16 V CA -0.632 61.755 62.300 0.145 0.000 0.963 16 V CB 2.120 34.125 31.823 0.304 0.000 1.025 16 V HN 0.765 nan 8.190 nan 0.000 0.432 17 E N 2.260 122.526 120.200 0.109 0.000 2.349 17 E HA 0.582 4.933 4.350 0.000 0.000 0.290 17 E C -1.765 174.863 176.600 0.046 0.000 0.901 17 E CA -0.270 56.178 56.400 0.080 0.000 0.800 17 E CB 1.809 31.538 29.700 0.048 0.000 1.303 17 E HN 0.696 nan 8.360 nan 0.000 0.397 18 L N 3.157 124.399 121.223 0.031 0.000 2.410 18 L HA 0.699 5.040 4.340 0.000 0.000 0.270 18 L C -1.535 175.259 176.870 -0.128 0.000 0.983 18 L CA -0.523 54.292 54.840 -0.042 0.000 0.822 18 L CB 1.559 43.593 42.059 -0.041 0.000 1.285 18 L HN 0.417 nan 8.230 nan 0.000 0.409 19 D N 3.988 124.273 120.400 -0.192 0.000 2.308 19 D HA 0.641 5.281 4.640 0.000 0.000 0.242 19 D C -0.436 175.597 176.300 -0.446 0.000 1.059 19 D CA -0.075 53.758 54.000 -0.279 0.000 0.830 19 D CB 2.348 43.048 40.800 -0.168 0.000 1.161 19 D HN 0.807 nan 8.370 nan 0.000 0.494 20 G N 0.663 108.985 108.800 -0.796 0.000 2.672 20 G HA2 0.457 4.417 3.960 0.000 0.000 0.292 20 G HA3 0.457 4.417 3.960 0.000 0.000 0.292 20 G C -1.671 172.803 174.900 -0.711 0.000 1.375 20 G CA -0.459 44.078 45.100 -0.938 0.000 0.890 20 G HN 0.324 nan 8.290 nan 0.000 0.476 21 D N -0.017 120.175 120.400 -0.347 0.000 2.736 21 D HA 0.403 5.043 4.640 0.000 0.000 0.243 21 D C -1.397 174.930 176.300 0.044 0.000 1.304 21 D CA -0.264 53.684 54.000 -0.085 0.000 0.934 21 D CB 2.140 42.893 40.800 -0.078 0.000 1.382 21 D HN 0.183 nan 8.370 nan 0.000 0.571 22 V N 4.861 124.887 119.914 0.187 0.000 2.376 22 V HA 0.296 4.416 4.120 0.000 0.000 0.287 22 V C 0.200 176.405 176.094 0.184 0.000 1.015 22 V CA -0.688 61.708 62.300 0.160 0.000 0.834 22 V CB 1.088 32.950 31.823 0.064 0.000 1.001 22 V HN 0.686 nan 8.190 nan 0.000 0.428 23 N N 4.392 123.196 118.700 0.173 0.000 2.721 23 N HA -0.213 4.527 4.740 0.000 0.000 0.249 23 N C 1.143 176.642 175.510 -0.018 0.000 1.072 23 N CA 1.812 54.940 53.050 0.130 0.000 0.710 23 N CB -1.067 37.538 38.487 0.197 0.000 0.993 23 N HN 1.422 nan 8.380 nan 0.000 0.547 24 G N -2.259 106.516 108.800 -0.042 0.000 2.195 24 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 24 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 24 G C -0.178 174.593 174.900 -0.215 0.000 0.984 24 G CA 0.412 45.423 45.100 -0.148 0.000 0.633 24 G HN 0.708 nan 8.290 nan 0.000 0.525 25 H N 0.934 120.034 119.070 0.050 0.000 2.517 25 H HA 0.626 5.182 4.556 0.000 0.000 0.317 25 H C 0.306 175.714 175.328 0.133 0.000 1.080 25 H CA -0.187 55.902 56.048 0.068 0.000 1.301 25 H CB 1.075 30.866 29.762 0.048 0.000 1.425 25 H HN 0.238 nan 8.280 nan 0.000 0.471 26 K N 3.274 123.801 120.400 0.212 0.000 2.123 26 K HA 0.489 4.809 4.320 0.000 0.000 0.259 26 K C -1.068 175.680 176.600 0.247 0.000 0.960 26 K CA -0.722 55.643 56.287 0.131 0.000 0.872 26 K CB 1.411 33.920 32.500 0.015 0.000 1.079 26 K HN 0.462 nan 8.250 nan 0.000 0.440 27 F N -2.371 117.551 119.950 -0.047 0.000 2.686 27 F HA 0.650 5.177 4.527 0.000 0.000 0.311 27 F C -1.151 174.618 175.800 -0.052 0.000 1.128 27 F CA -1.018 56.946 58.000 -0.059 0.000 0.946 27 F CB 1.451 40.385 39.000 -0.110 0.000 1.336 27 F HN 0.277 nan 8.300 nan 0.000 0.457 28 S N 0.732 116.505 115.700 0.121 0.000 2.540 28 S HA 0.805 5.275 4.470 0.000 0.000 0.275 28 S C -1.503 173.192 174.600 0.159 0.000 1.123 28 S CA -0.768 57.457 58.200 0.042 0.000 0.907 28 S CB 2.015 65.233 63.200 0.029 0.000 1.081 28 S HN 0.661 nan 8.310 nan 0.000 0.476 29 V N 1.679 121.684 119.914 0.152 0.000 2.656 29 V HA 0.740 4.860 4.120 0.000 0.000 0.307 29 V C -0.320 175.914 176.094 0.233 0.000 1.051 29 V CA -0.500 61.952 62.300 0.253 0.000 0.893 29 V CB 2.152 34.149 31.823 0.289 0.000 0.999 29 V HN 0.830 nan 8.190 nan 0.000 0.426 30 S N 1.743 117.609 115.700 0.278 0.000 2.500 30 S HA 0.903 5.374 4.470 0.000 0.000 0.301 30 S C -0.162 174.614 174.600 0.293 0.000 1.092 30 S CA -0.099 58.236 58.200 0.225 0.000 1.030 30 S CB 1.662 64.948 63.200 0.144 0.000 1.031 30 S HN 1.208 nan 8.310 nan 0.000 0.483 31 G N 2.285 111.229 108.800 0.239 0.000 2.696 31 G HA2 0.655 4.616 3.960 0.000 0.000 0.295 31 G HA3 0.655 4.616 3.960 0.000 0.000 0.295 31 G C -1.861 172.970 174.900 -0.116 0.000 1.398 31 G CA -0.626 44.493 45.100 0.032 0.000 0.920 31 G HN 0.595 nan 8.290 nan 0.000 0.492 32 E N -0.710 119.332 120.200 -0.264 0.000 2.369 32 E HA 0.760 5.111 4.350 0.000 0.000 0.270 32 E C -0.116 176.322 176.600 -0.271 0.000 0.909 32 E CA -0.883 55.399 56.400 -0.196 0.000 0.775 32 E CB 2.878 32.500 29.700 -0.129 0.000 1.270 32 E HN 0.977 nan 8.360 nan 0.000 0.445 33 G N 0.811 109.487 108.800 -0.207 0.000 2.325 33 G HA2 0.387 4.348 3.960 0.000 0.000 0.295 33 G HA3 0.387 4.348 3.960 0.000 0.000 0.295 33 G C -1.814 172.973 174.900 -0.188 0.000 1.274 33 G CA -0.802 44.163 45.100 -0.224 0.000 0.857 33 G HN 0.534 nan 8.290 nan 0.000 0.499 34 E N -1.238 118.834 120.200 -0.213 0.000 2.356 34 E HA 0.658 5.008 4.350 0.000 0.000 0.275 34 E C -0.240 176.182 176.600 -0.296 0.000 0.904 34 E CA -1.015 55.270 56.400 -0.192 0.000 0.757 34 E CB 2.288 31.933 29.700 -0.093 0.000 1.232 34 E HN 1.008 nan 8.360 nan 0.000 0.442 35 G N 0.445 109.028 108.800 -0.362 0.000 2.537 35 G HA2 0.512 4.472 3.960 0.000 0.000 0.308 35 G HA3 0.512 4.472 3.960 0.000 0.000 0.308 35 G C -1.370 173.627 174.900 0.161 0.000 1.237 35 G CA -0.495 44.328 45.100 -0.463 0.000 0.968 35 G HN 0.490 nan 8.290 nan 0.000 0.481 36 D N 0.161 120.749 120.400 0.314 0.000 2.472 36 D HA 0.373 5.013 4.640 0.000 0.000 0.248 36 D C 1.234 177.771 176.300 0.395 0.000 1.271 36 D CA 0.009 54.234 54.000 0.375 0.000 0.888 36 D CB 1.078 42.050 40.800 0.286 0.000 1.337 36 D HN 0.400 nan 8.370 nan 0.000 0.526 37 A N 1.872 124.938 122.820 0.411 0.000 2.042 37 A HA -0.218 4.103 4.320 0.000 0.000 0.222 37 A C 1.993 179.680 177.584 0.172 0.000 1.167 37 A CA 2.128 54.302 52.037 0.228 0.000 0.649 37 A CB -0.488 18.563 19.000 0.085 0.000 0.809 37 A HN 0.534 nan 8.150 nan 0.000 0.457 38 T N -1.744 112.915 114.554 0.176 0.000 2.737 38 T HA -0.189 4.161 4.350 0.000 0.000 0.269 38 T C 1.372 175.985 174.700 -0.145 0.000 1.040 38 T CA 2.075 64.187 62.100 0.020 0.000 1.142 38 T CB -0.360 68.531 68.868 0.038 0.000 0.861 38 T HN 0.701 nan 8.240 nan 0.000 0.456 39 Y N -0.408 119.974 120.300 0.136 0.000 2.444 39 Y HA 0.428 4.978 4.550 0.000 0.000 0.252 39 Y C 1.758 177.771 175.900 0.189 0.000 1.091 39 Y CA -0.263 57.931 58.100 0.156 0.000 1.276 39 Y CB 0.339 38.915 38.460 0.194 0.000 1.170 39 Y HN 0.251 nan 8.280 nan 0.000 0.517 40 G N 1.721 110.700 108.800 0.298 0.000 2.256 40 G HA2 -0.314 3.647 3.960 0.000 0.000 0.272 40 G HA3 -0.314 3.647 3.960 0.000 0.000 0.272 40 G C -0.033 174.969 174.900 0.171 0.000 1.076 40 G CA 0.333 45.563 45.100 0.218 0.000 0.882 40 G HN 0.306 nan 8.290 nan 0.000 0.497 41 K N -0.246 120.213 120.400 0.098 0.000 2.221 41 K HA 0.798 5.118 4.320 0.000 0.000 0.258 41 K C -0.143 176.281 176.600 -0.293 0.000 0.944 41 K CA -0.977 55.129 56.287 -0.302 0.000 0.823 41 K CB 0.874 33.280 32.500 -0.157 0.000 1.113 41 K HN 0.191 nan 8.250 nan 0.000 0.431 42 L N 2.326 123.284 121.223 -0.442 0.000 2.381 42 L HA 0.487 4.827 4.340 0.000 0.000 0.268 42 L C -0.901 175.768 176.870 -0.336 0.000 0.997 42 L CA -0.839 53.791 54.840 -0.351 0.000 0.818 42 L CB 2.613 44.495 42.059 -0.295 0.000 1.310 42 L HN 0.689 nan 8.230 nan 0.000 0.416 43 T N 3.617 118.001 114.554 -0.282 0.000 2.949 43 T HA 0.648 4.998 4.350 0.000 0.000 0.300 43 T C -0.884 173.662 174.700 -0.256 0.000 0.988 43 T CA -0.499 61.460 62.100 -0.235 0.000 0.993 43 T CB 1.469 70.222 68.868 -0.191 0.000 0.984 43 T HN 0.101 nan 8.240 nan 0.000 0.442 44 L N 2.428 123.486 121.223 -0.275 0.000 2.393 44 L HA 0.672 5.012 4.340 0.000 0.000 0.260 44 L C -0.374 176.169 176.870 -0.545 0.000 1.002 44 L CA -0.847 53.720 54.840 -0.455 0.000 0.818 44 L CB 2.435 44.192 42.059 -0.504 0.000 1.369 44 L HN 0.622 nan 8.230 nan 0.000 0.412 45 K N 1.653 121.621 120.400 -0.720 0.000 2.471 45 K HA 0.678 4.998 4.320 0.000 0.000 0.252 45 K C -1.727 174.466 176.600 -0.678 0.000 0.938 45 K CA -0.322 55.659 56.287 -0.511 0.000 0.796 45 K CB 1.493 33.850 32.500 -0.239 0.000 1.161 45 K HN 0.270 nan 8.250 nan 0.000 0.425 46 F N 3.632 123.535 119.950 -0.079 0.000 2.556 46 F HA 0.586 5.113 4.527 0.000 0.000 0.327 46 F C 0.009 175.821 175.800 0.020 0.000 1.059 46 F CA -1.125 56.870 58.000 -0.008 0.000 0.953 46 F CB 1.392 40.418 39.000 0.042 0.000 1.227 46 F HN 0.135 nan 8.300 nan 0.000 0.478 47 I N 1.516 122.322 120.570 0.392 0.000 2.534 47 I HA 0.115 4.285 4.170 0.000 0.000 0.288 47 I C -0.821 175.576 176.117 0.467 0.000 1.077 47 I CA -0.711 60.812 61.300 0.372 0.000 1.051 47 I CB 1.488 39.616 38.000 0.213 0.000 1.234 47 I HN 0.622 nan 8.210 nan 0.000 0.425 48 C N 6.168 125.792 119.300 0.540 0.000 2.624 48 C HA 0.225 4.685 4.460 0.000 0.000 0.397 48 C C 1.839 176.964 174.990 0.225 0.000 1.331 48 C CA 0.119 59.339 59.018 0.336 0.000 1.716 48 C CB -0.760 27.100 27.740 0.201 0.000 2.452 48 C HN 0.947 nan 8.230 nan 0.000 0.586 49 T N 0.827 115.490 114.554 0.182 0.000 3.129 49 T HA 0.013 4.363 4.350 0.000 0.000 0.251 49 T C 0.868 175.626 174.700 0.097 0.000 1.117 49 T CA 0.828 63.004 62.100 0.127 0.000 1.034 49 T CB -0.448 68.485 68.868 0.107 0.000 0.968 49 T HN 0.840 nan 8.240 nan 0.000 0.526 50 T N -1.293 113.323 114.554 0.102 0.000 3.266 50 T HA 0.646 4.997 4.350 0.000 0.000 0.278 50 T C 1.225 175.964 174.700 0.065 0.000 1.010 50 T CA -0.168 61.979 62.100 0.080 0.000 0.909 50 T CB 0.112 69.037 68.868 0.096 0.000 1.122 50 T HN 0.742 nan 8.240 nan 0.000 0.536 51 G N 2.258 111.099 108.800 0.067 0.000 2.662 51 G HA2 -0.174 3.786 3.960 0.000 0.000 0.236 51 G HA3 -0.174 3.786 3.960 0.000 0.000 0.236 51 G C -0.899 174.027 174.900 0.044 0.000 1.212 51 G CA -0.794 44.336 45.100 0.049 0.000 0.968 51 G HN 0.582 nan 8.290 nan 0.000 0.576 52 K N 0.273 120.673 120.400 -0.000 0.000 2.201 52 K HA 0.594 4.914 4.320 0.000 0.000 0.278 52 K C -0.161 176.357 176.600 -0.137 0.000 1.027 52 K CA -0.723 55.537 56.287 -0.045 0.000 0.909 52 K CB 1.916 34.376 32.500 -0.067 0.000 1.062 52 K HN 0.417 nan 8.250 nan 0.000 0.465 53 L N 6.193 127.275 121.223 -0.234 0.000 2.462 53 L HA 0.055 4.395 4.340 0.000 0.000 0.272 53 L C -1.390 175.208 176.870 -0.453 0.000 1.166 53 L CA -1.013 53.527 54.840 -0.499 0.000 0.880 53 L CB 0.567 42.130 42.059 -0.828 0.000 1.142 53 L HN 0.602 nan 8.230 nan 0.000 0.473 54 P HA -0.034 nan 4.420 nan 0.000 0.233 54 P C -0.203 176.872 177.300 -0.374 0.000 1.167 54 P CA 0.649 63.493 63.100 -0.427 0.000 0.770 54 P CB 0.039 31.472 31.700 -0.445 0.000 0.837 55 V N -4.930 114.632 119.914 -0.588 0.000 3.001 55 V HA 0.691 4.811 4.120 0.000 0.000 0.314 55 V C -3.173 172.570 176.094 -0.585 0.000 1.099 55 V CA -3.322 58.600 62.300 -0.629 0.000 0.989 55 V CB 1.511 32.993 31.823 -0.568 0.000 1.040 55 V HN -0.329 nan 8.190 nan 0.000 0.434 56 P HA 0.176 nan 4.420 nan 0.000 0.268 56 P C -0.112 177.137 177.300 -0.085 0.000 1.205 56 P CA 0.258 63.208 63.100 -0.249 0.000 0.771 56 P CB 0.323 31.911 31.700 -0.187 0.000 0.858 57 W N 3.671 125.015 121.300 0.073 0.000 2.321 57 W HA -0.129 4.531 4.660 0.000 0.000 0.306 57 W C -0.652 175.924 176.519 0.096 0.000 1.217 57 W CA 1.428 58.835 57.345 0.102 0.000 1.257 57 W CB -2.485 27.121 29.460 0.244 0.000 1.145 57 W HN 0.556 nan 8.180 nan 0.000 0.509 58 P HA -0.210 nan 4.420 nan 0.000 0.218 58 P C 1.642 179.144 177.300 0.337 0.000 1.146 58 P CA 2.802 66.127 63.100 0.375 0.000 0.813 58 P CB -0.440 31.468 31.700 0.347 0.000 0.778 59 T N -3.856 110.795 114.554 0.162 0.000 3.035 59 T HA -0.028 4.322 4.350 0.000 0.000 0.268 59 T C 1.462 176.404 174.700 0.403 0.000 1.109 59 T CA 0.830 63.069 62.100 0.231 0.000 1.119 59 T CB -0.944 67.999 68.868 0.125 0.000 0.900 59 T HN 0.081 nan 8.240 nan 0.000 0.503 60 L N 0.454 121.845 121.223 0.280 0.000 2.607 60 L HA 0.255 4.595 4.340 0.000 0.000 0.228 60 L C 2.451 179.402 176.870 0.135 0.000 1.123 60 L CA -0.177 54.790 54.840 0.211 0.000 0.890 60 L CB -0.147 41.974 42.059 0.102 0.000 1.103 60 L HN 0.109 nan 8.230 nan 0.000 0.468 61 V N 0.537 120.539 119.914 0.148 0.000 2.255 61 V HA -0.311 3.810 4.120 0.000 0.000 0.247 61 V C 2.794 178.916 176.094 0.046 0.000 1.051 61 V CA 2.729 65.023 62.300 -0.010 0.000 1.018 61 V CB -0.768 30.899 31.823 -0.259 0.000 0.641 61 V HN 0.690 nan 8.190 nan 0.000 0.445 62 T N -3.716 110.963 114.554 0.209 0.000 2.915 62 T HA -0.174 4.176 4.350 0.000 0.000 0.269 62 T C 1.731 176.576 174.700 0.242 0.000 1.071 62 T CA 1.887 64.141 62.100 0.257 0.000 1.132 62 T CB -0.448 68.694 68.868 0.457 0.000 0.878 62 T HN 0.439 nan 8.240 nan 0.000 0.479 63 T N 1.854 116.539 114.554 0.217 0.000 2.770 63 T HA 0.277 4.627 4.350 0.000 0.000 0.258 63 T C 1.026 175.780 174.700 0.091 0.000 1.039 63 T CA 0.354 62.552 62.100 0.162 0.000 1.143 63 T CB -0.389 68.561 68.868 0.136 0.000 0.866 63 T HN 0.306 nan 8.240 nan 0.000 0.428 69 Q N -0.287 119.511 119.800 -0.003 0.000 2.522 69 Q HA -0.231 4.109 4.340 0.000 0.000 0.216 69 Q C 2.058 177.755 176.000 -0.504 0.000 0.986 69 Q CA 1.950 57.537 55.803 -0.361 0.000 0.901 69 Q CB -0.284 27.990 28.738 -0.774 0.000 0.954 69 Q HN 1.057 nan 8.270 nan 0.000 0.502 70 C N -1.717 117.458 119.300 -0.208 0.000 2.432 70 C HA -0.037 4.423 4.460 0.000 0.000 0.282 70 C C 1.780 176.408 174.990 -0.602 0.000 1.388 70 C CA -0.312 58.507 59.018 -0.331 0.000 1.777 70 C CB -1.418 26.098 27.740 -0.372 0.000 1.882 70 C HN 0.298 nan 8.230 nan 0.000 0.520 71 F N 2.579 122.401 119.950 -0.213 0.000 2.771 71 F HA 0.071 4.598 4.527 0.000 0.000 0.299 71 F C 1.679 177.437 175.800 -0.071 0.000 1.177 71 F CA 0.318 58.239 58.000 -0.132 0.000 1.450 71 F CB -0.641 38.323 39.000 -0.060 0.000 1.114 71 F HN 0.076 nan 8.300 nan 0.000 0.587 72 S N 0.687 116.400 115.700 0.022 0.000 2.568 72 S HA 0.058 4.528 4.470 0.000 0.000 0.282 72 S C 0.506 175.163 174.600 0.095 0.000 1.338 72 S CA -0.581 57.647 58.200 0.048 0.000 1.045 72 S CB 0.572 63.798 63.200 0.044 0.000 0.873 72 S HN 0.250 nan 8.310 nan 0.000 0.516 73 R N 1.411 121.933 120.500 0.037 0.000 2.265 73 R HA 0.239 4.579 4.340 0.000 0.000 0.314 73 R C -1.625 174.645 176.300 -0.049 0.000 1.053 73 R CA -0.155 55.966 56.100 0.035 0.000 0.931 73 R CB 0.285 30.596 30.300 0.020 0.000 1.024 73 R HN 0.610 nan 8.270 nan 0.000 0.457 74 Y N 5.841 126.110 120.300 -0.053 0.000 2.328 74 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 74 Y C -1.869 173.971 175.900 -0.101 0.000 0.960 74 Y CA -2.323 55.723 58.100 -0.090 0.000 1.134 74 Y CB 1.828 40.239 38.460 -0.081 0.000 1.166 74 Y HN 0.613 nan 8.280 nan 0.000 0.464 75 P HA 0.046 nan 4.420 nan 0.000 0.270 75 P C 0.022 177.311 177.300 -0.018 0.000 1.223 75 P CA 0.109 63.187 63.100 -0.036 0.000 0.785 75 P CB 0.986 32.658 31.700 -0.045 0.000 0.923 76 D N -0.302 120.135 120.400 0.062 0.000 2.158 76 D HA -0.240 4.400 4.640 0.000 0.000 0.197 76 D C 1.610 177.951 176.300 0.069 0.000 0.995 76 D CA 1.415 55.452 54.000 0.062 0.000 0.846 76 D CB -0.366 40.476 40.800 0.071 0.000 0.941 76 D HN 0.618 nan 8.370 nan 0.000 0.456 77 H N -0.475 118.598 119.070 0.006 0.000 2.529 77 H HA 0.092 4.648 4.556 0.000 0.000 0.277 77 H C 1.239 176.574 175.328 0.012 0.000 0.999 77 H CA 0.579 56.627 56.048 0.001 0.000 1.256 77 H CB -0.290 29.476 29.762 0.006 0.000 1.402 77 H HN 0.244 nan 8.280 nan 0.000 0.566 78 M N 0.477 119.818 119.600 -0.431 0.000 2.419 78 M HA 0.105 4.585 4.480 0.000 0.000 0.252 78 M C 1.299 177.596 176.300 -0.006 0.000 1.143 78 M CA -0.194 54.977 55.300 -0.214 0.000 0.985 78 M CB 0.467 32.884 32.600 -0.305 0.000 1.489 78 M HN -0.040 nan 8.290 nan 0.000 0.484 79 K N 1.619 121.975 120.400 -0.072 0.000 2.063 79 K HA -0.134 4.186 4.320 0.000 0.000 0.208 79 K C 1.707 178.192 176.600 -0.191 0.000 1.048 79 K CA 1.448 57.677 56.287 -0.096 0.000 0.928 79 K CB -0.296 32.164 32.500 -0.066 0.000 0.713 79 K HN 0.529 nan 8.250 nan 0.000 0.442 80 R N 0.003 120.350 120.500 -0.254 0.000 2.346 80 R HA 0.005 4.345 4.340 0.000 0.000 0.199 80 R C 0.657 176.776 176.300 -0.302 0.000 1.015 80 R CA 0.823 56.752 56.100 -0.285 0.000 1.058 80 R CB -0.239 29.884 30.300 -0.296 0.000 0.921 80 R HN 0.178 nan 8.270 nan 0.000 0.475 81 H N -0.197 118.786 119.070 -0.145 0.000 2.672 81 H HA 0.127 4.683 4.556 0.000 0.000 0.277 81 H C -0.414 174.764 175.328 -0.250 0.000 1.074 81 H CA -0.472 55.507 56.048 -0.115 0.000 1.173 81 H CB 0.404 30.095 29.762 -0.120 0.000 1.558 81 H HN 0.198 nan 8.280 nan 0.000 0.539 82 D N 0.991 121.128 120.400 -0.438 0.000 2.517 82 D HA -0.065 4.575 4.640 0.000 0.000 0.220 82 D C 1.085 177.217 176.300 -0.279 0.000 1.158 82 D CA -0.386 53.192 54.000 -0.704 0.000 0.992 82 D CB -0.445 39.797 40.800 -0.931 0.000 1.058 82 D HN 0.120 nan 8.370 nan 0.000 0.516 83 F N 3.347 123.085 119.950 -0.354 0.000 2.134 83 F HA -0.181 4.346 4.527 0.000 0.000 0.299 83 F C 1.296 176.901 175.800 -0.325 0.000 1.097 83 F CA 1.258 59.047 58.000 -0.352 0.000 1.264 83 F CB -0.193 38.508 39.000 -0.499 0.000 1.001 83 F HN 0.166 nan 8.300 nan 0.000 0.479 84 F N 1.397 121.337 119.950 -0.016 0.000 2.045 84 F HA -0.287 4.240 4.527 0.000 0.000 0.297 84 F C 2.423 178.159 175.800 -0.106 0.000 1.114 84 F CA 2.258 60.204 58.000 -0.089 0.000 1.207 84 F CB -1.185 37.806 39.000 -0.015 0.000 0.964 84 F HN -0.069 nan 8.300 nan 0.000 0.486 85 K N -0.264 120.130 120.400 -0.011 0.000 2.186 85 K HA -0.037 4.283 4.320 0.000 0.000 0.202 85 K C 2.126 178.735 176.600 0.015 0.000 1.052 85 K CA 1.202 57.488 56.287 -0.001 0.000 0.965 85 K CB -0.365 32.071 32.500 -0.108 0.000 0.746 85 K HN 0.309 nan 8.250 nan 0.000 0.457 86 S N 0.721 116.342 115.700 -0.132 0.000 2.547 86 S HA -0.012 4.458 4.470 0.000 0.000 0.235 86 S C 1.724 176.216 174.600 -0.180 0.000 0.980 86 S CA 0.710 58.822 58.200 -0.145 0.000 0.941 86 S CB -0.014 63.078 63.200 -0.181 0.000 0.763 86 S HN 0.246 nan 8.310 nan 0.000 0.532 87 A N 0.788 123.470 122.820 -0.230 0.000 2.345 87 A HA 0.512 4.832 4.320 0.000 0.000 0.225 87 A C 0.697 178.305 177.584 0.040 0.000 1.243 87 A CA -0.336 51.592 52.037 -0.181 0.000 0.875 87 A CB -0.120 18.655 19.000 -0.375 0.000 0.929 87 A HN 0.498 nan 8.150 nan 0.000 0.502 88 M N 0.290 119.962 119.600 0.120 0.000 2.444 88 M HA 0.296 4.776 4.480 0.000 0.000 0.319 88 M C -1.869 174.490 176.300 0.098 0.000 1.183 88 M CA -2.036 53.393 55.300 0.215 0.000 1.032 88 M CB 0.697 33.569 32.600 0.453 0.000 1.569 88 M HN -0.015 nan 8.290 nan 0.000 0.468 89 P HA 0.157 nan 4.420 nan 0.000 0.262 89 P C 0.180 177.579 177.300 0.166 0.000 1.304 89 P CA 0.451 63.675 63.100 0.207 0.000 0.859 89 P CB 0.353 32.085 31.700 0.054 0.000 1.310 90 E N 0.706 120.963 120.200 0.095 0.000 2.204 90 E HA 0.152 4.502 4.350 0.000 0.000 0.195 90 E C 1.322 177.966 176.600 0.073 0.000 0.990 90 E CA 1.252 57.695 56.400 0.072 0.000 0.821 90 E CB -0.597 29.134 29.700 0.053 0.000 0.750 90 E HN 0.395 nan 8.360 nan 0.000 0.477 91 G N -0.624 108.228 108.800 0.086 0.000 2.710 91 G HA2 -0.116 3.844 3.960 0.000 0.000 0.668 91 G HA3 -0.116 3.844 3.960 0.000 0.000 0.668 91 G C -0.859 174.099 174.900 0.096 0.000 1.320 91 G CA -0.498 44.617 45.100 0.024 0.000 0.860 91 G HN 0.238 nan 8.290 nan 0.000 0.538 92 Y N -3.298 117.078 120.300 0.127 0.000 2.665 92 Y HA 0.828 5.378 4.550 0.000 0.000 0.336 92 Y C -0.263 175.742 175.900 0.177 0.000 1.085 92 Y CA -1.666 56.541 58.100 0.180 0.000 1.096 92 Y CB 1.238 39.877 38.460 0.299 0.000 1.301 92 Y HN 0.796 nan 8.280 nan 0.000 0.493 93 V N 2.191 122.378 119.914 0.455 0.000 2.409 93 V HA 0.375 4.495 4.120 0.000 0.000 0.291 93 V C -0.709 175.620 176.094 0.392 0.000 1.020 93 V CA -0.614 61.869 62.300 0.306 0.000 0.848 93 V CB 1.234 33.175 31.823 0.196 0.000 0.990 93 V HN 0.837 nan 8.190 nan 0.000 0.430 94 Q N 3.497 123.520 119.800 0.371 0.000 2.271 94 Q HA 0.604 4.944 4.340 0.000 0.000 0.258 94 Q C -0.812 175.312 176.000 0.208 0.000 0.936 94 Q CA -0.402 55.603 55.803 0.336 0.000 0.909 94 Q CB 1.780 30.766 28.738 0.412 0.000 1.253 94 Q HN 0.797 nan 8.270 nan 0.000 0.440 95 E N 2.581 122.880 120.200 0.166 0.000 2.272 95 E HA 0.508 4.858 4.350 0.000 0.000 0.269 95 E C -1.371 175.296 176.600 0.112 0.000 0.877 95 E CA -0.642 55.829 56.400 0.118 0.000 0.755 95 E CB 1.478 31.234 29.700 0.094 0.000 1.192 95 E HN 0.473 nan 8.360 nan 0.000 0.422 96 R N 1.402 121.954 120.500 0.088 0.000 2.740 96 R HA 0.521 4.861 4.340 0.000 0.000 0.273 96 R C -1.346 174.960 176.300 0.009 0.000 0.998 96 R CA -0.853 55.289 56.100 0.070 0.000 0.900 96 R CB 2.528 32.880 30.300 0.086 0.000 1.223 96 R HN 0.430 nan 8.270 nan 0.000 0.466 97 T N 2.732 117.271 114.554 -0.025 0.000 2.906 97 T HA 0.469 4.819 4.350 0.000 0.000 0.302 97 T C -0.180 174.346 174.700 -0.290 0.000 1.002 97 T CA -0.456 61.522 62.100 -0.202 0.000 0.988 97 T CB 0.708 69.420 68.868 -0.259 0.000 0.972 97 T HN 0.305 nan 8.240 nan 0.000 0.447 98 I N 3.804 124.134 120.570 -0.400 0.000 2.321 98 I HA 0.437 4.607 4.170 0.000 0.000 0.291 98 I C -0.859 174.940 176.117 -0.529 0.000 0.998 98 I CA -0.724 60.254 61.300 -0.537 0.000 1.227 98 I CB 0.940 38.585 38.000 -0.591 0.000 1.368 98 I HN 0.525 nan 8.210 nan 0.000 0.466 99 F N 6.126 125.914 119.950 -0.270 0.000 2.375 99 F HA 0.428 4.955 4.527 0.000 0.000 0.361 99 F C -0.176 175.474 175.800 -0.250 0.000 1.117 99 F CA -0.554 57.354 58.000 -0.154 0.000 1.037 99 F CB 0.716 39.692 39.000 -0.040 0.000 1.192 99 F HN 0.207 nan 8.300 nan 0.000 0.452 100 F N 2.858 122.813 119.950 0.009 0.000 2.438 100 F HA 0.246 4.773 4.527 0.000 0.000 0.356 100 F C 0.819 176.626 175.800 0.012 0.000 1.099 100 F CA -0.747 57.251 58.000 -0.003 0.000 1.185 100 F CB 0.758 39.748 39.000 -0.018 0.000 1.115 100 F HN 0.318 nan 8.300 nan 0.000 0.526 101 K N 3.811 124.308 120.400 0.161 0.000 2.447 101 K HA -0.066 4.254 4.320 0.000 0.000 0.281 101 K C 0.040 176.689 176.600 0.082 0.000 1.031 101 K CA 0.419 56.763 56.287 0.094 0.000 1.019 101 K CB 0.151 32.693 32.500 0.069 0.000 0.918 101 K HN 0.733 nan 8.250 nan 0.000 0.476 102 D N 1.760 122.185 120.400 0.041 0.000 3.012 102 D HA -0.214 4.427 4.640 0.000 0.000 0.222 102 D C -0.246 176.061 176.300 0.012 0.000 1.167 102 D CA 1.263 55.276 54.000 0.021 0.000 0.854 102 D CB -0.377 40.440 40.800 0.027 0.000 1.107 102 D HN 0.669 nan 8.370 nan 0.000 0.421 103 D N -1.813 118.585 120.400 -0.003 0.000 3.158 103 D HA 0.559 5.199 4.640 0.000 0.000 0.314 103 D C 0.869 176.985 176.300 -0.307 0.000 1.308 103 D CA 0.314 54.259 54.000 -0.092 0.000 1.001 103 D CB 0.723 41.530 40.800 0.012 0.000 1.389 103 D HN 0.012 nan 8.370 nan 0.000 0.595 104 G N -0.899 107.332 108.800 -0.948 0.000 2.582 104 G HA2 0.515 4.475 3.960 0.000 0.000 0.232 104 G HA3 0.515 4.475 3.960 0.000 0.000 0.232 104 G C -0.637 173.778 174.900 -0.807 0.000 1.458 104 G CA -0.161 44.114 45.100 -1.376 0.000 1.062 104 G HN 0.723 nan 8.290 nan 0.000 0.566 105 N N -3.537 114.838 118.700 -0.541 0.000 2.598 105 N HA 0.374 5.114 4.740 0.000 0.000 0.263 105 N C -2.046 173.703 175.510 0.399 0.000 1.254 105 N CA -0.806 52.272 53.050 0.046 0.000 0.863 105 N CB 1.408 39.781 38.487 -0.189 0.000 1.586 105 N HN 0.306 nan 8.380 nan 0.000 0.491 106 Y N 0.074 120.502 120.300 0.213 0.000 2.341 106 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 106 Y C -0.213 175.668 175.900 -0.031 0.000 1.014 106 Y CA -0.989 57.200 58.100 0.148 0.000 1.111 106 Y CB 1.695 40.272 38.460 0.195 0.000 1.194 106 Y HN 0.579 nan 8.280 nan 0.000 0.462 107 K N 1.851 122.324 120.400 0.121 0.000 2.394 107 K HA 0.535 4.856 4.320 0.000 0.000 0.260 107 K C -0.546 176.071 176.600 0.028 0.000 0.967 107 K CA -0.378 55.922 56.287 0.021 0.000 0.855 107 K CB 0.937 33.437 32.500 -0.000 0.000 1.101 107 K HN 0.752 nan 8.250 nan 0.000 0.433 108 T N 0.302 114.877 114.554 0.034 0.000 2.930 108 T HA 0.626 4.976 4.350 0.000 0.000 0.290 108 T C -0.771 173.954 174.700 0.042 0.000 1.052 108 T CA -1.038 61.081 62.100 0.032 0.000 1.017 108 T CB 1.610 70.514 68.868 0.060 0.000 1.137 108 T HN 0.431 nan 8.240 nan 0.000 0.511 109 R N 0.608 121.131 120.500 0.039 0.000 2.549 109 R HA 0.613 4.953 4.340 0.000 0.000 0.291 109 R C -1.646 174.688 176.300 0.056 0.000 1.164 109 R CA -0.419 55.714 56.100 0.054 0.000 0.973 109 R CB 1.428 31.749 30.300 0.035 0.000 1.210 109 R HN 1.049 nan 8.270 nan 0.000 0.422 110 A N 2.995 125.867 122.820 0.087 0.000 2.384 110 A HA 0.608 4.928 4.320 0.000 0.000 0.312 110 A C -1.130 176.502 177.584 0.080 0.000 1.113 110 A CA -0.636 51.447 52.037 0.077 0.000 0.779 110 A CB 1.841 20.897 19.000 0.093 0.000 1.307 110 A HN 0.701 nan 8.150 nan 0.000 0.436 111 E N 0.473 120.695 120.200 0.038 0.000 2.235 111 E HA 0.425 4.775 4.350 0.000 0.000 0.252 111 E C -1.397 175.164 176.600 -0.064 0.000 0.886 111 E CA -0.432 55.973 56.400 0.009 0.000 0.767 111 E CB 1.807 31.516 29.700 0.016 0.000 1.205 111 E HN 0.627 nan 8.360 nan 0.000 0.421 112 V N 4.370 124.163 119.914 -0.201 0.000 2.370 112 V HA 0.660 4.780 4.120 0.000 0.000 0.279 112 V C -0.790 175.117 176.094 -0.312 0.000 1.029 112 V CA -0.047 62.068 62.300 -0.308 0.000 0.870 112 V CB 0.648 32.227 31.823 -0.407 0.000 0.984 112 V HN 0.658 nan 8.190 nan 0.000 0.451 113 K N 4.508 124.800 120.400 -0.179 0.000 2.571 113 K HA 0.528 4.848 4.320 0.000 0.000 0.289 113 K C -1.692 174.844 176.600 -0.107 0.000 1.028 113 K CA -0.903 55.328 56.287 -0.094 0.000 0.895 113 K CB 1.498 33.992 32.500 -0.010 0.000 1.534 113 K HN 0.414 nan 8.250 nan 0.000 0.421 114 F N 1.284 121.233 119.950 -0.001 0.000 2.404 114 F HA 0.270 4.798 4.527 0.000 0.000 0.345 114 F C 0.049 175.845 175.800 -0.007 0.000 1.110 114 F CA -0.071 57.925 58.000 -0.006 0.000 1.130 114 F CB 1.612 40.587 39.000 -0.043 0.000 1.129 114 F HN 0.450 nan 8.300 nan 0.000 0.500 115 E N 2.788 123.090 120.200 0.170 0.000 2.376 115 E HA 0.447 4.797 4.350 0.000 0.000 0.236 115 E C 0.537 177.207 176.600 0.117 0.000 0.962 115 E CA -0.131 56.332 56.400 0.106 0.000 0.768 115 E CB 0.830 30.563 29.700 0.055 0.000 1.236 115 E HN 0.896 nan 8.360 nan 0.000 0.431 116 G N 3.509 112.377 108.800 0.115 0.000 2.650 116 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 116 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 116 G C 0.472 175.435 174.900 0.104 0.000 1.263 116 G CA 0.228 45.373 45.100 0.076 0.000 0.960 116 G HN 0.606 nan 8.290 nan 0.000 0.548 117 D N 0.556 121.021 120.400 0.109 0.000 2.398 117 D HA 0.252 4.892 4.640 0.000 0.000 0.210 117 D C 0.778 177.232 176.300 0.257 0.000 1.094 117 D CA 1.131 55.208 54.000 0.127 0.000 0.839 117 D CB 0.086 40.913 40.800 0.045 0.000 0.963 117 D HN 0.467 nan 8.370 nan 0.000 0.506 118 T N 1.981 116.670 114.554 0.225 0.000 2.829 118 T HA 0.287 4.638 4.350 0.000 0.000 0.282 118 T C -0.289 174.436 174.700 0.042 0.000 0.990 118 T CA -0.755 61.431 62.100 0.144 0.000 1.028 118 T CB 1.976 70.882 68.868 0.064 0.000 0.951 118 T HN 0.054 nan 8.240 nan 0.000 0.460 119 L N 5.340 126.467 121.223 -0.160 0.000 2.281 119 L HA 0.631 4.971 4.340 0.000 0.000 0.285 119 L C -0.457 176.317 176.870 -0.160 0.000 1.074 119 L CA -0.293 54.263 54.840 -0.475 0.000 0.817 119 L CB 0.619 42.474 42.059 -0.339 0.000 1.168 119 L HN 0.484 nan 8.230 nan 0.000 0.434 120 V N 6.694 126.523 119.914 -0.142 0.000 2.555 120 V HA 0.560 4.681 4.120 0.000 0.000 0.302 120 V C -0.786 175.282 176.094 -0.043 0.000 1.038 120 V CA -0.685 61.583 62.300 -0.053 0.000 0.887 120 V CB 2.041 33.850 31.823 -0.024 0.000 0.991 120 V HN 0.941 nan 8.190 nan 0.000 0.434 121 N N 5.372 124.073 118.700 0.001 0.000 2.524 121 N HA 0.463 5.203 4.740 0.000 0.000 0.261 121 N C -0.845 174.683 175.510 0.031 0.000 0.998 121 N CA -0.453 52.605 53.050 0.014 0.000 0.915 121 N CB 1.177 39.697 38.487 0.054 0.000 1.187 121 N HN 0.757 nan 8.380 nan 0.000 0.507 122 R N 3.873 124.383 120.500 0.016 0.000 2.229 122 R HA 0.517 4.857 4.340 0.000 0.000 0.332 122 R C -0.164 176.147 176.300 0.017 0.000 0.989 122 R CA -0.476 55.634 56.100 0.018 0.000 0.842 122 R CB 1.044 31.350 30.300 0.009 0.000 1.119 122 R HN 0.521 nan 8.270 nan 0.000 0.456 123 I N 1.046 121.623 120.570 0.012 0.000 2.648 123 I HA 0.408 4.578 4.170 0.000 0.000 0.304 123 I C -0.070 176.024 176.117 -0.038 0.000 1.009 123 I CA -0.864 60.436 61.300 0.000 0.000 1.114 123 I CB 2.006 40.010 38.000 0.006 0.000 1.293 123 I HN 0.581 nan 8.210 nan 0.000 0.449 124 E N 5.936 126.109 120.200 -0.045 0.000 2.263 124 E HA 0.610 4.960 4.350 0.000 0.000 0.268 124 E C -2.155 174.389 176.600 -0.094 0.000 0.884 124 E CA -0.699 55.652 56.400 -0.080 0.000 0.766 124 E CB 2.855 32.525 29.700 -0.051 0.000 1.196 124 E HN 0.682 nan 8.360 nan 0.000 0.416 125 L N 3.857 124.981 121.223 -0.165 0.000 2.401 125 L HA 0.623 4.963 4.340 0.000 0.000 0.266 125 L C -1.670 175.095 176.870 -0.175 0.000 0.991 125 L CA -0.664 54.073 54.840 -0.171 0.000 0.818 125 L CB 1.717 43.628 42.059 -0.247 0.000 1.321 125 L HN 0.616 nan 8.230 nan 0.000 0.413 126 K N 3.644 123.990 120.400 -0.090 0.000 2.579 126 K HA 0.600 4.920 4.320 0.000 0.000 0.250 126 K C -0.679 175.967 176.600 0.078 0.000 0.952 126 K CA -0.503 55.766 56.287 -0.030 0.000 0.857 126 K CB 1.646 34.142 32.500 -0.007 0.000 1.123 126 K HN 0.792 nan 8.250 nan 0.000 0.433 127 G N 3.489 112.369 108.800 0.135 0.000 2.400 127 G HA2 0.620 4.580 3.960 0.000 0.000 0.301 127 G HA3 0.620 4.580 3.960 0.000 0.000 0.301 127 G C -1.208 173.931 174.900 0.399 0.000 1.154 127 G CA -0.557 44.811 45.100 0.446 0.000 0.852 127 G HN 0.635 nan 8.290 nan 0.000 0.511 128 I N -0.412 120.425 120.570 0.445 0.000 3.004 128 I HA 0.412 4.582 4.170 0.000 0.000 0.305 128 I C -1.027 175.123 176.117 0.055 0.000 1.312 128 I CA -0.382 61.052 61.300 0.224 0.000 0.992 128 I CB 2.348 40.409 38.000 0.102 0.000 1.282 128 I HN 0.603 nan 8.210 nan 0.000 0.449 129 D N 3.171 123.592 120.400 0.034 0.000 2.981 129 D HA -0.226 4.414 4.640 0.000 0.000 0.223 129 D C -0.795 175.387 176.300 -0.197 0.000 1.151 129 D CA 1.176 55.126 54.000 -0.083 0.000 0.827 129 D CB -1.590 39.133 40.800 -0.128 0.000 1.101 129 D HN 0.214 nan 8.370 nan 0.000 0.426 130 F N 0.853 120.815 119.950 0.021 0.000 2.412 130 F HA 0.252 4.779 4.527 0.000 0.000 0.348 130 F C 1.559 177.355 175.800 -0.005 0.000 1.102 130 F CA -0.243 57.752 58.000 -0.010 0.000 1.196 130 F CB 0.770 39.749 39.000 -0.035 0.000 1.144 130 F HN -0.393 nan 8.300 nan 0.000 0.541 131 K N 2.147 122.630 120.400 0.138 0.000 2.339 131 K HA 0.015 4.335 4.320 0.000 0.000 0.286 131 K C 0.814 177.470 176.600 0.095 0.000 1.050 131 K CA -0.120 56.217 56.287 0.083 0.000 0.956 131 K CB 0.865 33.393 32.500 0.047 0.000 0.990 131 K HN 0.520 nan 8.250 nan 0.000 0.475 132 E N 1.943 122.188 120.200 0.074 0.000 2.333 132 E HA -0.181 4.169 4.350 0.000 0.000 0.198 132 E C 0.034 176.659 176.600 0.043 0.000 1.007 132 E CA 1.445 57.882 56.400 0.062 0.000 0.845 132 E CB 0.176 29.910 29.700 0.056 0.000 0.766 132 E HN 0.462 nan 8.360 nan 0.000 0.507 133 D N -0.804 119.620 120.400 0.039 0.000 2.535 133 D HA 0.181 4.821 4.640 0.000 0.000 0.229 133 D C 0.222 176.539 176.300 0.028 0.000 1.238 133 D CA 0.210 54.228 54.000 0.030 0.000 0.824 133 D CB 0.476 41.292 40.800 0.025 0.000 1.045 133 D HN 0.157 nan 8.370 nan 0.000 0.500 134 G N 0.066 108.886 108.800 0.032 0.000 2.563 134 G HA2 0.024 3.984 3.960 0.000 0.000 0.283 134 G HA3 0.024 3.984 3.960 0.000 0.000 0.283 134 G C 1.084 175.989 174.900 0.009 0.000 1.309 134 G CA -0.319 44.799 45.100 0.030 0.000 1.022 134 G HN -0.019 nan 8.290 nan 0.000 0.501 135 N N -0.749 117.954 118.700 0.005 0.000 2.331 135 N HA -0.084 4.657 4.740 0.000 0.000 0.180 135 N C 2.005 177.456 175.510 -0.098 0.000 1.019 135 N CA 0.592 53.632 53.050 -0.017 0.000 0.881 135 N CB 0.025 38.520 38.487 0.014 0.000 0.972 135 N HN 0.319 nan 8.380 nan 0.000 0.435 136 I N 1.336 121.820 120.570 -0.144 0.000 2.201 136 I HA -0.124 4.046 4.170 0.000 0.000 0.233 136 I C 2.343 178.235 176.117 -0.374 0.000 1.067 136 I CA 0.744 61.848 61.300 -0.327 0.000 1.354 136 I CB -0.624 37.089 38.000 -0.478 0.000 1.108 136 I HN -0.023 nan 8.210 nan 0.000 0.411 137 L N 0.220 121.297 121.223 -0.243 0.000 2.131 137 L HA -0.142 4.198 4.340 0.000 0.000 0.210 137 L C 2.353 179.210 176.870 -0.020 0.000 1.092 137 L CA 1.406 56.145 54.840 -0.168 0.000 0.759 137 L CB -1.106 40.917 42.059 -0.059 0.000 0.903 137 L HN 0.454 nan 8.230 nan 0.000 0.435 138 G N -2.649 106.142 108.800 -0.015 0.000 2.534 138 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 138 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 138 G C 0.469 175.453 174.900 0.139 0.000 1.128 138 G CA -0.036 45.097 45.100 0.056 0.000 0.784 138 G HN 0.617 nan 8.290 nan 0.000 0.542 139 H N -0.602 118.427 119.070 -0.068 0.000 2.819 139 H HA -0.104 4.452 4.556 0.000 0.000 0.315 139 H C 0.523 175.842 175.328 -0.014 0.000 1.242 139 H CA 1.187 57.203 56.048 -0.054 0.000 1.157 139 H CB -1.223 28.502 29.762 -0.062 0.000 1.451 139 H HN 0.496 nan 8.280 nan 0.000 0.430 140 K N 0.432 120.859 120.400 0.046 0.000 2.437 140 K HA 0.163 4.483 4.320 0.000 0.000 0.205 140 K C 0.166 176.800 176.600 0.056 0.000 1.026 140 K CA -0.308 56.011 56.287 0.054 0.000 1.153 140 K CB 0.810 33.334 32.500 0.040 0.000 0.863 140 K HN -0.075 nan 8.250 nan 0.000 0.502 141 L N 2.026 123.281 121.223 0.053 0.000 2.312 141 L HA 0.184 4.524 4.340 0.000 0.000 0.281 141 L C 0.469 177.416 176.870 0.129 0.000 1.070 141 L CA -0.289 54.598 54.840 0.078 0.000 0.805 141 L CB 0.883 42.971 42.059 0.048 0.000 1.174 141 L HN 0.077 nan 8.230 nan 0.000 0.434 142 E N 1.586 121.865 120.200 0.131 0.000 2.383 142 E HA -0.042 4.308 4.350 0.000 0.000 0.264 142 E C -1.028 175.701 176.600 0.216 0.000 1.050 142 E CA -0.191 56.302 56.400 0.155 0.000 0.896 142 E CB 0.620 30.389 29.700 0.114 0.000 0.982 142 E HN 0.372 nan 8.360 nan 0.000 0.424 143 Y N 5.092 125.458 120.300 0.110 0.000 2.632 143 Y HA 0.081 4.631 4.550 0.000 0.000 0.336 143 Y C -0.679 175.300 175.900 0.131 0.000 1.237 143 Y CA -0.240 57.939 58.100 0.132 0.000 1.595 143 Y CB -0.668 37.854 38.460 0.104 0.000 1.508 143 Y HN 0.494 nan 8.280 nan 0.000 0.480 144 N N 1.795 120.487 118.700 -0.013 0.000 3.261 144 N HA 0.297 5.037 4.740 0.000 0.000 0.248 144 N C -2.417 173.150 175.510 0.096 0.000 1.498 144 N CA -0.945 52.105 53.050 -0.000 0.000 0.884 144 N CB 1.066 39.580 38.487 0.045 0.000 1.428 144 N HN 0.188 nan 8.380 nan 0.000 0.517 145 Y N -0.801 119.481 120.300 -0.030 0.000 2.562 145 Y HA 0.552 5.102 4.550 0.000 0.000 0.345 145 Y C -1.014 174.860 175.900 -0.043 0.000 1.045 145 Y CA -0.631 57.470 58.100 0.001 0.000 1.028 145 Y CB 1.999 40.463 38.460 0.006 0.000 1.297 145 Y HN 0.578 nan 8.280 nan 0.000 0.463 146 N N 0.407 118.909 118.700 -0.329 0.000 2.471 146 N HA 0.406 5.146 4.740 0.000 0.000 0.288 146 N C -1.264 173.938 175.510 -0.513 0.000 1.220 146 N CA -0.713 52.134 53.050 -0.338 0.000 0.893 146 N CB 1.866 40.117 38.487 -0.393 0.000 1.256 146 N HN 0.441 nan 8.380 nan 0.000 0.534 147 S N 0.097 115.527 115.700 -0.450 0.000 2.548 147 S HA 0.325 4.795 4.470 0.000 0.000 0.277 147 S C -0.645 173.573 174.600 -0.637 0.000 1.315 147 S CA -0.176 57.798 58.200 -0.377 0.000 1.050 147 S CB 0.021 63.110 63.200 -0.184 0.000 0.918 147 S HN 0.472 nan 8.310 nan 0.000 0.497 148 H N 0.634 119.674 119.070 -0.050 0.000 2.990 148 H HA 0.452 5.008 4.556 0.000 0.000 0.343 148 H C -1.019 174.216 175.328 -0.156 0.000 1.270 148 H CA -0.945 55.045 56.048 -0.097 0.000 1.118 148 H CB 1.033 30.728 29.762 -0.111 0.000 1.861 148 H HN 0.518 nan 8.280 nan 0.000 0.544 149 N N 0.019 118.676 118.700 -0.071 0.000 2.392 149 N HA 0.437 5.177 4.740 0.000 0.000 0.283 149 N C -1.400 173.830 175.510 -0.467 0.000 1.003 149 N CA -0.622 52.250 53.050 -0.296 0.000 0.892 149 N CB 2.073 40.250 38.487 -0.515 0.000 1.193 149 N HN 0.167 nan 8.380 nan 0.000 0.487 150 V N 3.429 123.076 119.914 -0.445 0.000 2.288 150 V HA 0.207 4.328 4.120 0.000 0.000 0.266 150 V C -0.630 175.314 176.094 -0.250 0.000 1.048 150 V CA -0.692 61.361 62.300 -0.411 0.000 0.842 150 V CB -1.001 30.550 31.823 -0.454 0.000 1.064 150 V HN 0.583 nan 8.190 nan 0.000 0.472 151 Y N 4.735 125.087 120.300 0.088 0.000 2.526 151 Y HA 0.430 4.981 4.550 0.000 0.000 0.330 151 Y C 0.433 176.344 175.900 0.019 0.000 1.156 151 Y CA 0.005 58.142 58.100 0.060 0.000 1.419 151 Y CB 0.414 38.893 38.460 0.030 0.000 1.250 151 Y HN 0.451 nan 8.280 nan 0.000 0.540 152 I N 5.447 126.050 120.570 0.055 0.000 2.608 152 I HA 0.547 4.718 4.170 0.000 0.000 0.295 152 I C -0.489 175.556 176.117 -0.120 0.000 1.049 152 I CA -0.966 60.268 61.300 -0.110 0.000 1.063 152 I CB 1.845 39.628 38.000 -0.361 0.000 1.248 152 I HN 0.587 nan 8.210 nan 0.000 0.424 153 M N 3.685 123.229 119.600 -0.093 0.000 2.520 153 M HA 0.797 5.277 4.480 0.000 0.000 0.280 153 M C -1.581 174.667 176.300 -0.087 0.000 1.232 153 M CA -0.774 54.489 55.300 -0.063 0.000 0.892 153 M CB 2.101 34.687 32.600 -0.023 0.000 1.728 153 M HN 0.486 nan 8.290 nan 0.000 0.475 154 A N 1.035 123.820 122.820 -0.058 0.000 2.371 154 A HA 0.524 4.844 4.320 0.000 0.000 0.257 154 A C -0.846 176.699 177.584 -0.066 0.000 1.089 154 A CA -0.066 51.926 52.037 -0.074 0.000 0.794 154 A CB 0.303 19.291 19.000 -0.020 0.000 1.029 154 A HN 0.811 nan 8.150 nan 0.000 0.488 155 D N 1.207 121.554 120.400 -0.087 0.000 2.408 155 D HA 0.286 4.926 4.640 0.000 0.000 0.261 155 D C 0.715 176.994 176.300 -0.035 0.000 1.190 155 D CA -0.334 53.632 54.000 -0.056 0.000 0.910 155 D CB 0.592 41.351 40.800 -0.069 0.000 1.097 155 D HN 0.489 nan 8.370 nan 0.000 0.522 156 K N 1.296 121.689 120.400 -0.012 0.000 2.057 156 K HA -0.167 4.153 4.320 0.000 0.000 0.207 156 K C 1.736 178.342 176.600 0.010 0.000 1.049 156 K CA 0.867 57.157 56.287 0.005 0.000 0.931 156 K CB 0.127 32.635 32.500 0.012 0.000 0.714 156 K HN 0.421 nan 8.250 nan 0.000 0.440 157 Q N 0.857 120.662 119.800 0.007 0.000 2.268 157 Q HA -0.208 4.132 4.340 0.000 0.000 0.210 157 Q C 1.157 177.166 176.000 0.015 0.000 0.988 157 Q CA 1.462 57.272 55.803 0.011 0.000 0.883 157 Q CB 0.255 28.998 28.738 0.008 0.000 0.911 157 Q HN 0.130 nan 8.270 nan 0.000 0.430 158 K N -0.382 120.024 120.400 0.010 0.000 2.354 158 K HA 0.030 4.350 4.320 0.000 0.000 0.194 158 K C 0.416 177.038 176.600 0.038 0.000 1.038 158 K CA 0.266 56.564 56.287 0.019 0.000 1.052 158 K CB 0.375 32.878 32.500 0.005 0.000 0.861 158 K HN 0.173 nan 8.250 nan 0.000 0.535 159 N N 0.328 119.049 118.700 0.035 0.000 2.815 159 N HA -0.143 4.597 4.740 0.000 0.000 0.248 159 N C -0.260 175.319 175.510 0.116 0.000 1.110 159 N CA 0.976 54.072 53.050 0.077 0.000 0.699 159 N CB -0.984 37.558 38.487 0.091 0.000 1.040 159 N HN 0.422 nan 8.380 nan 0.000 0.555 160 G N -1.023 107.755 108.800 -0.037 0.000 3.107 160 G HA2 0.785 4.745 3.960 0.000 0.000 0.233 160 G HA3 0.785 4.745 3.960 0.000 0.000 0.233 160 G C -0.464 174.126 174.900 -0.517 0.000 1.168 160 G CA -0.238 44.663 45.100 -0.332 0.000 0.801 160 G HN 0.552 nan 8.290 nan 0.000 0.605 161 I N -3.265 116.912 120.570 -0.654 0.000 3.264 161 I HA 0.829 4.999 4.170 0.000 0.000 0.315 161 I C -1.379 174.583 176.117 -0.258 0.000 1.154 161 I CA -1.224 59.795 61.300 -0.467 0.000 0.962 161 I CB 2.583 40.193 38.000 -0.650 0.000 1.265 161 I HN 0.270 nan 8.210 nan 0.000 0.463 162 K N 1.550 121.860 120.400 -0.149 0.000 2.468 162 K HA 0.774 5.094 4.320 0.000 0.000 0.252 162 K C -1.792 174.803 176.600 -0.008 0.000 0.932 162 K CA -0.707 55.551 56.287 -0.048 0.000 0.794 162 K CB 3.039 35.530 32.500 -0.015 0.000 1.241 162 K HN 0.484 nan 8.250 nan 0.000 0.428 163 V N 2.519 122.467 119.914 0.057 0.000 2.760 163 V HA 0.429 4.549 4.120 0.000 0.000 0.309 163 V C -1.177 174.997 176.094 0.134 0.000 1.077 163 V CA -0.994 61.388 62.300 0.136 0.000 0.910 163 V CB 2.053 34.003 31.823 0.211 0.000 1.008 163 V HN 1.016 nan 8.190 nan 0.000 0.424 164 N N 2.988 121.793 118.700 0.176 0.000 2.277 164 N HA 0.890 5.630 4.740 0.000 0.000 0.286 164 N C -1.032 174.631 175.510 0.255 0.000 1.140 164 N CA -0.802 52.251 53.050 0.005 0.000 0.799 164 N CB 2.796 41.223 38.487 -0.101 0.000 1.596 164 N HN 0.572 nan 8.380 nan 0.000 0.473 165 F N -2.480 117.433 119.950 -0.061 0.000 2.900 165 F HA 0.603 5.130 4.527 0.000 0.000 0.321 165 F C -1.836 173.913 175.800 -0.085 0.000 1.160 165 F CA -1.105 56.875 58.000 -0.034 0.000 0.890 165 F CB 1.451 40.392 39.000 -0.099 0.000 1.334 165 F HN 0.619 nan 8.300 nan 0.000 0.459 166 K N 1.093 121.603 120.400 0.183 0.000 2.482 166 K HA 0.661 4.981 4.320 0.000 0.000 0.251 166 K C -1.426 175.162 176.600 -0.020 0.000 0.936 166 K CA -0.450 55.870 56.287 0.054 0.000 0.791 166 K CB 2.256 34.775 32.500 0.030 0.000 1.213 166 K HN 0.982 nan 8.250 nan 0.000 0.428 167 T N 0.715 115.197 114.554 -0.120 0.000 2.945 167 T HA 0.574 4.925 4.350 0.000 0.000 0.286 167 T C -0.331 174.185 174.700 -0.306 0.000 1.025 167 T CA -1.050 60.717 62.100 -0.556 0.000 1.039 167 T CB 1.327 69.846 68.868 -0.581 0.000 1.068 167 T HN 0.556 nan 8.240 nan 0.000 0.497 168 R N 1.511 121.836 120.500 -0.292 0.000 2.409 168 R HA 0.404 4.744 4.340 0.000 0.000 0.313 168 R C -0.714 175.366 176.300 -0.367 0.000 0.953 168 R CA -0.815 55.184 56.100 -0.168 0.000 0.849 168 R CB 1.180 31.468 30.300 -0.019 0.000 1.171 168 R HN 0.710 nan 8.270 nan 0.000 0.458 169 H N 1.851 120.917 119.070 -0.007 0.000 2.469 169 H HA 0.274 4.830 4.556 0.000 0.000 0.342 169 H C -0.329 175.000 175.328 0.002 0.000 1.115 169 H CA -0.995 55.031 56.048 -0.037 0.000 1.204 169 H CB 1.700 31.474 29.762 0.021 0.000 1.492 169 H HN 0.386 nan 8.280 nan 0.000 0.499 170 N N 2.777 121.528 118.700 0.086 0.000 2.520 170 N HA 0.173 4.913 4.740 0.000 0.000 0.273 170 N C 0.267 175.828 175.510 0.085 0.000 1.155 170 N CA -0.000 53.089 53.050 0.066 0.000 0.967 170 N CB 1.503 40.013 38.487 0.038 0.000 1.092 170 N HN 0.445 nan 8.380 nan 0.000 0.457 171 I N 1.038 121.650 120.570 0.070 0.000 2.577 171 I HA 0.088 4.258 4.170 0.000 0.000 0.305 171 I C 1.669 177.820 176.117 0.056 0.000 0.986 171 I CA -0.554 60.785 61.300 0.065 0.000 1.189 171 I CB 1.339 39.375 38.000 0.059 0.000 1.355 171 I HN 0.461 nan 8.210 nan 0.000 0.476 172 E N 1.836 122.070 120.200 0.056 0.000 2.130 172 E HA -0.270 4.080 4.350 0.000 0.000 0.196 172 E C 0.838 177.463 176.600 0.041 0.000 0.998 172 E CA 1.716 58.147 56.400 0.051 0.000 0.806 172 E CB 0.029 29.759 29.700 0.051 0.000 0.738 172 E HN 0.699 nan 8.360 nan 0.000 0.459 173 D N -1.398 119.024 120.400 0.037 0.000 2.325 173 D HA 0.039 4.679 4.640 0.000 0.000 0.234 173 D C 1.046 177.363 176.300 0.028 0.000 1.122 173 D CA 0.665 54.684 54.000 0.030 0.000 0.850 173 D CB 0.109 40.926 40.800 0.028 0.000 0.921 173 D HN 0.222 nan 8.370 nan 0.000 0.513 174 G N -0.302 108.516 108.800 0.031 0.000 2.179 174 G HA2 -0.302 3.659 3.960 0.000 0.000 0.260 174 G HA3 -0.302 3.659 3.960 0.000 0.000 0.260 174 G C 0.550 175.466 174.900 0.027 0.000 0.977 174 G CA 0.570 45.686 45.100 0.027 0.000 0.641 174 G HN 0.736 nan 8.290 nan 0.000 0.533 175 S N -1.552 114.168 115.700 0.033 0.000 2.590 175 S HA 0.841 5.311 4.470 0.000 0.000 0.282 175 S C -0.168 174.457 174.600 0.042 0.000 1.136 175 S CA -0.298 57.922 58.200 0.034 0.000 1.030 175 S CB 2.448 65.669 63.200 0.034 0.000 1.195 175 S HN 1.046 nan 8.310 nan 0.000 0.506 176 V N 1.468 121.411 119.914 0.048 0.000 2.612 176 V HA 0.453 4.573 4.120 0.000 0.000 0.301 176 V C -1.318 174.827 176.094 0.085 0.000 1.059 176 V CA -0.458 61.878 62.300 0.061 0.000 0.886 176 V CB 1.724 33.570 31.823 0.038 0.000 1.007 176 V HN 0.884 nan 8.190 nan 0.000 0.426 177 Q N 4.442 124.321 119.800 0.131 0.000 2.360 177 Q HA 0.531 4.871 4.340 0.000 0.000 0.254 177 Q C -1.226 174.907 176.000 0.221 0.000 0.975 177 Q CA -0.211 55.695 55.803 0.172 0.000 0.912 177 Q CB 1.331 30.186 28.738 0.195 0.000 1.212 177 Q HN 0.589 nan 8.270 nan 0.000 0.452 178 L N 3.216 124.529 121.223 0.150 0.000 2.326 178 L HA 0.750 5.090 4.340 0.000 0.000 0.278 178 L C -0.706 176.214 176.870 0.084 0.000 1.092 178 L CA 0.024 54.927 54.840 0.107 0.000 0.810 178 L CB 1.242 43.336 42.059 0.057 0.000 1.153 178 L HN 0.788 nan 8.230 nan 0.000 0.439 179 A N 3.972 126.806 122.820 0.024 0.000 2.343 179 A HA 0.484 4.804 4.320 0.000 0.000 0.308 179 A C -0.814 176.703 177.584 -0.113 0.000 1.092 179 A CA -0.704 51.199 52.037 -0.222 0.000 0.751 179 A CB 0.603 19.342 19.000 -0.435 0.000 1.203 179 A HN 0.677 nan 8.150 nan 0.000 0.452 180 D N 1.183 121.502 120.400 -0.136 0.000 2.225 180 D HA 0.369 5.009 4.640 0.000 0.000 0.248 180 D C -1.008 175.151 176.300 -0.236 0.000 1.096 180 D CA 0.300 54.253 54.000 -0.078 0.000 0.863 180 D CB 0.777 41.638 40.800 0.101 0.000 1.156 180 D HN 0.594 nan 8.370 nan 0.000 0.450 181 H N 1.864 120.568 119.070 -0.610 0.000 2.539 181 H HA 0.277 4.833 4.556 0.000 0.000 0.332 181 H C -0.908 173.941 175.328 -0.798 0.000 1.031 181 H CA -0.338 55.263 56.048 -0.746 0.000 1.206 181 H CB 0.602 29.451 29.762 -1.521 0.000 1.446 181 H HN 0.283 nan 8.280 nan 0.000 0.496 182 Y N 1.719 121.966 120.300 -0.090 0.000 2.328 182 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 182 Y C 0.261 176.154 175.900 -0.013 0.000 0.966 182 Y CA -0.551 57.542 58.100 -0.012 0.000 1.136 182 Y CB 1.538 40.039 38.460 0.069 0.000 1.170 182 Y HN 0.546 nan 8.280 nan 0.000 0.470 183 Q N 2.562 122.425 119.800 0.105 0.000 2.433 183 Q HA 0.610 4.950 4.340 0.000 0.000 0.279 183 Q C -1.747 174.314 176.000 0.101 0.000 1.105 183 Q CA -1.024 54.850 55.803 0.118 0.000 0.815 183 Q CB 2.674 31.510 28.738 0.163 0.000 1.403 183 Q HN 0.776 nan 8.270 nan 0.000 0.435 184 Q N 1.701 121.556 119.800 0.092 0.000 2.327 184 Q HA 0.420 4.760 4.340 0.000 0.000 0.265 184 Q C -2.054 173.973 176.000 0.045 0.000 0.993 184 Q CA -0.454 55.372 55.803 0.038 0.000 0.885 184 Q CB 1.779 30.543 28.738 0.043 0.000 1.379 184 Q HN 0.697 nan 8.270 nan 0.000 0.408 185 N N 1.037 119.699 118.700 -0.063 0.000 2.296 185 N HA 0.626 5.367 4.740 0.000 0.000 0.294 185 N C -1.704 173.787 175.510 -0.031 0.000 1.033 185 N CA -0.484 52.565 53.050 -0.002 0.000 0.839 185 N CB 2.264 40.658 38.487 -0.155 0.000 1.395 185 N HN 0.550 nan 8.380 nan 0.000 0.479 186 T N -1.592 113.087 114.554 0.208 0.000 2.900 186 T HA 0.618 4.968 4.350 0.000 0.000 0.295 186 T C -3.036 171.894 174.700 0.383 0.000 1.044 186 T CA -2.158 60.085 62.100 0.239 0.000 0.995 186 T CB 2.305 71.257 68.868 0.140 0.000 1.072 186 T HN 0.133 nan 8.240 nan 0.000 0.473 187 P HA 0.339 nan 4.420 nan 0.000 0.274 187 P C 0.529 177.939 177.300 0.182 0.000 1.231 187 P CA -0.562 62.698 63.100 0.267 0.000 0.790 187 P CB 1.281 33.080 31.700 0.164 0.000 0.951 188 I N 0.569 121.229 120.570 0.150 0.000 2.480 188 I HA -0.008 4.162 4.170 0.000 0.000 0.251 188 I C 1.728 177.891 176.117 0.077 0.000 1.124 188 I CA 0.828 62.191 61.300 0.104 0.000 1.444 188 I CB -0.593 37.458 38.000 0.084 0.000 1.098 188 I HN 0.443 nan 8.210 nan 0.000 0.428 189 G N 0.113 108.954 108.800 0.068 0.000 2.684 189 G HA2 -0.003 3.957 3.960 0.000 0.000 0.255 189 G HA3 -0.003 3.957 3.960 0.000 0.000 0.255 189 G C 0.060 174.989 174.900 0.049 0.000 1.219 189 G CA -0.199 44.930 45.100 0.048 0.000 0.901 189 G HN 0.201 nan 8.290 nan 0.000 0.548 190 D N -0.389 120.033 120.400 0.036 0.000 2.398 190 D HA 0.128 4.768 4.640 0.000 0.000 0.210 190 D C 1.347 177.664 176.300 0.029 0.000 1.094 190 D CA 0.159 54.179 54.000 0.035 0.000 0.839 190 D CB 0.781 41.598 40.800 0.029 0.000 0.963 190 D HN 0.390 nan 8.370 nan 0.000 0.506 191 G N 2.107 110.920 108.800 0.023 0.000 2.502 191 G HA2 0.402 4.362 3.960 0.000 0.000 0.305 191 G HA3 0.402 4.362 3.960 0.000 0.000 0.305 191 G C -2.222 172.688 174.900 0.016 0.000 1.190 191 G CA -0.852 44.257 45.100 0.015 0.000 0.933 191 G HN -0.122 nan 8.290 nan 0.000 0.503 192 P HA 0.196 nan 4.420 nan 0.000 0.266 192 P C -0.523 176.778 177.300 0.001 0.000 1.195 192 P CA -0.067 63.042 63.100 0.015 0.000 0.768 192 P CB 1.545 33.251 31.700 0.009 0.000 0.838 193 V N 3.114 123.035 119.914 0.013 0.000 3.158 193 V HA 0.305 4.426 4.120 0.000 0.000 0.315 193 V C -0.286 175.811 176.094 0.005 0.000 1.148 193 V CA -1.090 61.192 62.300 -0.029 0.000 1.042 193 V CB 2.166 33.974 31.823 -0.026 0.000 1.101 193 V HN 0.310 nan 8.190 nan 0.000 0.448 194 L N 2.854 124.064 121.223 -0.022 0.000 2.260 194 L HA 0.432 4.772 4.340 0.000 0.000 0.289 194 L C -0.533 176.415 176.870 0.130 0.000 1.057 194 L CA -0.095 54.757 54.840 0.021 0.000 0.811 194 L CB 0.793 42.825 42.059 -0.044 0.000 1.184 194 L HN 0.337 nan 8.230 nan 0.000 0.429 195 L N 7.622 128.918 121.223 0.121 0.000 2.257 195 L HA 0.496 4.836 4.340 0.000 0.000 0.290 195 L C -1.808 175.153 176.870 0.152 0.000 1.044 195 L CA -1.790 53.126 54.840 0.127 0.000 0.810 195 L CB 0.807 42.917 42.059 0.085 0.000 1.193 195 L HN 0.444 nan 8.230 nan 0.000 0.425 196 P HA 0.189 nan 4.420 nan 0.000 0.277 196 P C -0.761 176.603 177.300 0.108 0.000 1.240 196 P CA -0.570 62.678 63.100 0.247 0.000 0.798 196 P CB 1.352 33.246 31.700 0.323 0.000 0.979 197 D N 0.933 121.271 120.400 -0.103 0.000 2.377 197 D HA 0.129 4.769 4.640 0.000 0.000 0.245 197 D C 0.262 176.556 176.300 -0.010 0.000 1.196 197 D CA 0.073 54.015 54.000 -0.097 0.000 0.962 197 D CB 0.124 40.824 40.800 -0.166 0.000 1.127 197 D HN 0.273 nan 8.370 nan 0.000 0.471 198 N N 1.688 120.403 118.700 0.026 0.000 2.454 198 N HA 0.084 4.824 4.740 0.000 0.000 0.260 198 N C 0.132 175.741 175.510 0.165 0.000 1.218 198 N CA 0.496 53.584 53.050 0.063 0.000 0.904 198 N CB 0.145 38.666 38.487 0.057 0.000 1.065 198 N HN 0.479 nan 8.380 nan 0.000 0.462 199 H N -0.831 118.297 119.070 0.096 0.000 2.863 199 H HA 0.379 4.935 4.556 0.000 0.000 0.274 199 H C -1.414 174.063 175.328 0.248 0.000 1.457 199 H CA -0.860 55.272 56.048 0.141 0.000 1.151 199 H CB 0.688 30.427 29.762 -0.040 0.000 1.844 199 H HN 0.500 nan 8.280 nan 0.000 0.562 200 Y N -0.367 119.969 120.300 0.059 0.000 2.655 200 Y HA 0.690 5.241 4.550 0.000 0.000 0.336 200 Y C -1.905 173.954 175.900 -0.068 0.000 1.154 200 Y CA -1.561 56.449 58.100 -0.150 0.000 1.055 200 Y CB 1.288 39.498 38.460 -0.416 0.000 1.295 200 Y HN 0.537 nan 8.280 nan 0.000 0.465 201 L N 2.403 123.576 121.223 -0.083 0.000 2.305 201 L HA 0.509 4.849 4.340 0.000 0.000 0.284 201 L C 0.084 176.918 176.870 -0.061 0.000 1.013 201 L CA -0.965 53.779 54.840 -0.161 0.000 0.819 201 L CB 1.888 43.874 42.059 -0.123 0.000 1.227 201 L HN 0.774 nan 8.230 nan 0.000 0.417 202 S N 1.919 117.580 115.700 -0.066 0.000 2.510 202 S HA 0.372 4.842 4.470 0.000 0.000 0.279 202 S C -0.091 174.492 174.600 -0.029 0.000 1.284 202 S CA -0.184 58.027 58.200 0.019 0.000 1.059 202 S CB 0.175 63.386 63.200 0.019 0.000 0.901 202 S HN 0.605 nan 8.310 nan 0.000 0.491 203 T N 5.949 120.484 114.554 -0.033 0.000 2.824 203 T HA 0.478 4.828 4.350 0.000 0.000 0.282 203 T C -0.936 173.770 174.700 0.010 0.000 0.993 203 T CA -0.666 61.420 62.100 -0.024 0.000 0.967 203 T CB 1.489 70.312 68.868 -0.074 0.000 0.960 203 T HN 0.683 nan 8.240 nan 0.000 0.441 204 Q N 1.370 121.202 119.800 0.053 0.000 2.372 204 Q HA 0.736 5.076 4.340 0.000 0.000 0.273 204 Q C -1.171 174.889 176.000 0.100 0.000 1.078 204 Q CA -0.906 54.941 55.803 0.074 0.000 0.806 204 Q CB 2.485 31.282 28.738 0.098 0.000 1.332 204 Q HN 0.712 nan 8.270 nan 0.000 0.435 205 S N 0.377 116.141 115.700 0.107 0.000 2.564 205 S HA 0.901 5.371 4.470 0.000 0.000 0.274 205 S C -1.477 173.179 174.600 0.093 0.000 1.124 205 S CA -0.912 57.323 58.200 0.058 0.000 0.869 205 S CB 1.958 65.106 63.200 -0.087 0.000 1.105 205 S HN 0.683 nan 8.310 nan 0.000 0.472 206 A N 1.886 124.730 122.820 0.040 0.000 2.422 206 A HA 0.825 5.145 4.320 0.000 0.000 0.302 206 A C -1.296 176.275 177.584 -0.021 0.000 1.041 206 A CA -0.726 51.335 52.037 0.041 0.000 0.708 206 A CB 0.842 19.876 19.000 0.056 0.000 1.257 206 A HN 0.732 nan 8.150 nan 0.000 0.414 207 L N 1.768 122.951 121.223 -0.066 0.000 2.334 207 L HA 0.855 5.195 4.340 0.000 0.000 0.273 207 L C 0.386 177.256 176.870 0.000 0.000 1.013 207 L CA -0.593 54.148 54.840 -0.165 0.000 0.816 207 L CB 2.005 43.716 42.059 -0.580 0.000 1.278 207 L HN 0.950 nan 8.230 nan 0.000 0.431 208 S N 0.625 116.410 115.700 0.142 0.000 2.757 208 S HA 0.670 5.140 4.470 0.000 0.000 0.285 208 S C -1.468 173.228 174.600 0.161 0.000 1.196 208 S CA -1.157 57.185 58.200 0.237 0.000 0.856 208 S CB 2.376 65.641 63.200 0.108 0.000 1.212 208 S HN 0.443 nan 8.310 nan 0.000 0.516 209 K N 0.787 121.228 120.400 0.068 0.000 2.375 209 K HA 0.479 4.799 4.320 0.000 0.000 0.249 209 K C -1.748 174.959 176.600 0.177 0.000 0.942 209 K CA -0.533 55.765 56.287 0.018 0.000 0.806 209 K CB 1.979 34.415 32.500 -0.107 0.000 1.227 209 K HN 0.764 nan 8.250 nan 0.000 0.430 210 D N 3.484 124.143 120.400 0.431 0.000 2.312 210 D HA 0.104 4.744 4.640 0.000 0.000 0.252 210 D C -1.428 174.930 176.300 0.096 0.000 1.150 210 D CA -1.902 52.187 54.000 0.148 0.000 0.870 210 D CB 1.303 42.105 40.800 0.003 0.000 1.153 210 D HN 0.132 nan 8.370 nan 0.000 0.457 211 P HA -0.038 nan 4.420 nan 0.000 0.229 211 P C 0.386 177.675 177.300 -0.018 0.000 1.160 211 P CA 0.407 63.517 63.100 0.018 0.000 0.777 211 P CB 0.594 32.301 31.700 0.013 0.000 0.814 212 N N -0.011 118.661 118.700 -0.046 0.000 2.422 212 N HA -0.014 4.726 4.740 0.000 0.000 0.181 212 N C 0.570 176.016 175.510 -0.106 0.000 1.080 212 N CA 0.463 53.476 53.050 -0.061 0.000 0.893 212 N CB -0.225 38.228 38.487 -0.056 0.000 0.973 212 N HN 0.237 nan 8.380 nan 0.000 0.456 213 E N 1.375 121.463 120.200 -0.187 0.000 2.259 213 E HA 0.096 4.446 4.350 0.000 0.000 0.281 213 E C 0.675 177.152 176.600 -0.206 0.000 1.037 213 E CA -0.048 56.153 56.400 -0.331 0.000 0.854 213 E CB 0.680 29.838 29.700 -0.904 0.000 1.051 213 E HN -0.204 nan 8.360 nan 0.000 0.409 214 K N 3.184 123.506 120.400 -0.129 0.000 2.166 214 K HA 0.119 4.439 4.320 0.000 0.000 0.201 214 K C 0.356 176.957 176.600 0.002 0.000 1.052 214 K CA 0.451 56.711 56.287 -0.044 0.000 0.969 214 K CB -0.098 32.384 32.500 -0.030 0.000 0.761 214 K HN 0.322 nan 8.250 nan 0.000 0.459 215 R N 1.887 122.383 120.500 -0.005 0.000 2.738 215 R HA 0.006 4.346 4.340 0.000 0.000 0.268 215 R C -0.044 176.379 176.300 0.205 0.000 1.062 215 R CA -0.034 56.114 56.100 0.081 0.000 1.158 215 R CB 0.073 30.420 30.300 0.079 0.000 1.046 215 R HN -0.018 nan 8.270 nan 0.000 0.493 216 D N 2.088 122.642 120.400 0.257 0.000 2.346 216 D HA 0.016 4.656 4.640 0.000 0.000 0.260 216 D C -0.457 176.160 176.300 0.529 0.000 1.252 216 D CA 0.399 54.626 54.000 0.377 0.000 0.895 216 D CB 0.150 41.154 40.800 0.340 0.000 1.097 216 D HN 0.508 nan 8.370 nan 0.000 0.489 217 H N 1.744 120.883 119.070 0.116 0.000 2.959 217 H HA 0.647 5.203 4.556 0.000 0.000 0.296 217 H C -1.371 173.515 175.328 -0.737 0.000 1.421 217 H CA -1.215 54.720 56.048 -0.189 0.000 1.206 217 H CB 1.151 30.860 29.762 -0.089 0.000 1.891 217 H HN 0.414 nan 8.280 nan 0.000 0.573 218 M N 1.567 120.622 119.600 -0.908 0.000 2.365 218 M HA 0.436 4.917 4.480 0.000 0.000 0.287 218 M C -2.255 173.916 176.300 -0.215 0.000 1.154 218 M CA -0.719 54.158 55.300 -0.706 0.000 0.941 218 M CB 2.266 34.343 32.600 -0.872 0.000 1.704 218 M HN 0.331 nan 8.290 nan 0.000 0.479 219 V N 4.929 124.780 119.914 -0.104 0.000 2.398 219 V HA 0.562 4.682 4.120 0.000 0.000 0.286 219 V C -0.913 175.161 176.094 -0.034 0.000 1.026 219 V CA -0.684 61.587 62.300 -0.049 0.000 0.868 219 V CB 1.487 33.304 31.823 -0.010 0.000 0.982 219 V HN 0.758 nan 8.190 nan 0.000 0.443 220 L N 6.498 127.699 121.223 -0.036 0.000 2.333 220 L HA 0.722 5.062 4.340 0.000 0.000 0.280 220 L C -1.018 175.796 176.870 -0.093 0.000 1.004 220 L CA -0.171 54.651 54.840 -0.030 0.000 0.820 220 L CB 1.524 43.643 42.059 0.100 0.000 1.247 220 L HN 0.627 nan 8.230 nan 0.000 0.416 221 L N 4.612 125.775 121.223 -0.101 0.000 2.341 221 L HA 0.679 5.019 4.340 0.000 0.000 0.278 221 L C -0.869 175.892 176.870 -0.181 0.000 1.005 221 L CA 0.037 54.788 54.840 -0.149 0.000 0.818 221 L CB 1.576 43.594 42.059 -0.069 0.000 1.259 221 L HN 0.812 nan 8.230 nan 0.000 0.418 222 E N 2.996 122.978 120.200 -0.364 0.000 2.372 222 E HA 0.493 4.843 4.350 0.000 0.000 0.279 222 E C -1.925 174.309 176.600 -0.610 0.000 0.946 222 E CA -0.597 55.612 56.400 -0.319 0.000 0.769 222 E CB 1.720 31.300 29.700 -0.200 0.000 1.230 222 E HN 0.399 nan 8.360 nan 0.000 0.442 223 F N 1.895 121.833 119.950 -0.021 0.000 2.529 223 F HA 0.521 5.048 4.527 0.000 0.000 0.320 223 F C -0.742 175.044 175.800 -0.023 0.000 1.118 223 F CA -0.723 57.273 58.000 -0.005 0.000 0.915 223 F CB 2.025 41.026 39.000 0.002 0.000 1.161 223 F HN 0.112 nan 8.300 nan 0.000 0.445 224 V N 1.473 121.469 119.914 0.138 0.000 2.623 224 V HA 0.701 4.821 4.120 0.000 0.000 0.304 224 V C -0.592 175.498 176.094 -0.005 0.000 1.054 224 V CA -0.643 61.676 62.300 0.031 0.000 0.882 224 V CB 1.684 33.490 31.823 -0.029 0.000 1.002 224 V HN 0.796 nan 8.190 nan 0.000 0.424 225 T N 2.884 117.397 114.554 -0.068 0.000 2.893 225 T HA 0.803 5.153 4.350 0.000 0.000 0.291 225 T C 0.156 174.682 174.700 -0.289 0.000 1.028 225 T CA -0.237 61.774 62.100 -0.149 0.000 0.995 225 T CB 2.055 70.864 68.868 -0.100 0.000 1.051 225 T HN 1.067 nan 8.240 nan 0.000 0.470 226 A N 1.444 123.980 122.820 -0.473 0.000 2.287 226 A HA 0.967 5.287 4.320 0.000 0.000 0.273 226 A C 0.189 177.447 177.584 -0.543 0.000 1.091 226 A CA -0.139 51.527 52.037 -0.619 0.000 0.817 226 A CB 0.222 18.524 19.000 -1.162 0.000 1.069 226 A HN 1.365 nan 8.150 nan 0.000 0.492 227 A N -1.908 120.522 122.820 -0.650 0.000 2.467 227 A HA 0.707 5.027 4.320 0.000 0.000 0.301 227 A C 0.591 177.891 177.584 -0.472 0.000 1.126 227 A CA 0.167 51.869 52.037 -0.559 0.000 0.632 227 A CB -0.237 18.360 19.000 -0.671 0.000 1.331 227 A HN 2.655 nan 8.150 nan 0.000 0.482 228 G N -1.469 107.263 108.800 -0.113 0.000 2.217 228 G HA2 -0.122 3.838 3.960 0.000 0.000 0.246 228 G HA3 -0.122 3.838 3.960 0.000 0.000 0.246 228 G C -0.021 174.953 174.900 0.124 0.000 0.990 228 G CA 0.423 45.616 45.100 0.155 0.000 0.627 228 G HN 1.185 nan 8.290 nan 0.000 0.522 229 I N 2.091 122.705 120.570 0.072 0.000 2.362 229 I HA 0.545 4.715 4.170 0.000 0.000 0.289 229 I C 0.403 176.653 176.117 0.222 0.000 0.994 229 I CA -0.343 61.029 61.300 0.119 0.000 1.158 229 I CB 2.027 40.071 38.000 0.074 0.000 1.315 229 I HN 0.076 nan 8.210 nan 0.000 0.451 230 T N 0.000 114.656 114.554 0.171 0.000 3.816 230 T HA 0.000 4.350 4.350 0.000 0.000 0.228 230 T CA 0.000 62.172 62.100 0.121 0.000 1.349 230 T CB 0.000 68.910 68.868 0.070 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658