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 3hha_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDCSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEESCKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.647 177.584 0.105 0.000 1.274 1 A CA 0.000 52.096 52.037 0.099 0.000 0.836 1 A CB 0.000 19.086 19.000 0.143 0.000 0.831 2 P HA 0.420 nan 4.420 nan 0.000 0.271 2 P C 0.608 178.007 177.300 0.165 0.000 1.233 2 P CA -0.380 62.764 63.100 0.073 0.000 0.789 2 P CB 0.418 32.104 31.700 -0.023 0.000 0.951 3 R N -0.224 120.351 120.500 0.125 0.000 2.193 3 R HA 0.070 4.410 4.340 0.001 0.000 0.213 3 R C 0.565 177.068 176.300 0.339 0.000 1.055 3 R CA 0.865 57.092 56.100 0.211 0.000 0.995 3 R CB -0.057 30.291 30.300 0.081 0.000 0.893 3 R HN 0.705 nan 8.270 nan 0.000 0.459 4 S N -1.192 114.544 115.700 0.060 0.000 2.579 4 S HA 0.603 5.073 4.470 0.001 0.000 0.272 4 S C -0.800 173.424 174.600 -0.626 0.000 1.141 4 S CA -0.964 57.030 58.200 -0.342 0.000 0.843 4 S CB 2.613 65.640 63.200 -0.288 0.000 1.122 4 S HN -0.155 nan 8.310 nan 0.000 0.468 5 V N 1.399 120.742 119.914 -0.950 0.000 2.808 5 V HA 0.698 4.819 4.120 0.001 0.000 0.308 5 V C -1.628 174.090 176.094 -0.626 0.000 1.099 5 V CA -0.476 61.317 62.300 -0.844 0.000 0.920 5 V CB 2.108 33.332 31.823 -0.997 0.000 1.014 5 V HN 1.054 nan 8.190 nan 0.000 0.425 6 D N 2.189 122.242 120.400 -0.578 0.000 2.323 6 D HA 0.272 4.912 4.640 0.001 0.000 0.242 6 D C 0.045 176.145 176.300 -0.333 0.000 1.347 6 D CA -0.425 53.364 54.000 -0.352 0.000 0.988 6 D CB 0.958 41.622 40.800 -0.227 0.000 1.314 6 D HN 0.498 nan 8.370 nan 0.000 0.564 7 W N 2.364 123.582 121.300 -0.137 0.000 2.525 7 W HA 0.021 4.681 4.660 -0.000 0.000 0.259 7 W C 2.118 178.591 176.519 -0.078 0.000 1.253 7 W CA -0.051 57.183 57.345 -0.185 0.000 1.262 7 W CB 0.226 29.537 29.460 -0.248 0.000 1.122 7 W HN 0.269 nan 8.180 nan 0.000 0.607 8 R N 0.409 120.985 120.500 0.127 0.000 2.096 8 R HA -0.143 4.197 4.340 0.001 0.000 0.235 8 R C 1.818 178.141 176.300 0.038 0.000 1.127 8 R CA 1.254 57.400 56.100 0.077 0.000 0.968 8 R CB -0.412 29.890 30.300 0.004 0.000 0.861 8 R HN 0.170 nan 8.270 nan 0.000 0.440 9 E N 0.684 120.882 120.200 -0.002 0.000 2.204 9 E HA -0.130 4.220 4.350 0.001 0.000 0.195 9 E C 1.227 177.854 176.600 0.046 0.000 0.990 9 E CA 0.934 57.327 56.400 -0.011 0.000 0.821 9 E CB 0.135 29.795 29.700 -0.067 0.000 0.750 9 E HN 0.193 nan 8.360 nan 0.000 0.477 10 K N -0.636 119.837 120.400 0.121 0.000 2.374 10 K HA 0.156 4.476 4.320 0.001 0.000 0.196 10 K C 1.054 177.819 176.600 0.274 0.000 1.023 10 K CA 0.515 56.966 56.287 0.274 0.000 1.103 10 K CB 0.968 33.724 32.500 0.426 0.000 0.848 10 K HN 0.208 nan 8.250 nan 0.000 0.528 11 G N 1.088 109.906 108.800 0.029 0.000 2.141 11 G HA2 -0.292 3.669 3.960 0.001 0.000 0.231 11 G HA3 -0.292 3.669 3.960 0.001 0.000 0.231 11 G C 0.423 174.801 174.900 -0.869 0.000 0.984 11 G CA -0.046 44.824 45.100 -0.383 0.000 0.660 11 G HN 0.279 nan 8.290 nan 0.000 0.525 12 Y N -0.202 119.781 120.300 -0.528 0.000 2.511 12 Y HA 0.435 4.985 4.550 -0.000 0.000 0.279 12 Y C 1.310 177.110 175.900 -0.166 0.000 1.157 12 Y CA 0.423 58.296 58.100 -0.378 0.000 1.300 12 Y CB 0.771 39.178 38.460 -0.088 0.000 1.052 12 Y HN 0.200 nan 8.280 nan 0.000 0.529 13 V N 0.564 120.499 119.914 0.036 0.000 2.531 13 V HA 0.283 4.404 4.120 0.001 0.000 0.301 13 V C 0.158 176.288 176.094 0.059 0.000 1.034 13 V CA -1.236 61.119 62.300 0.093 0.000 0.865 13 V CB 1.464 33.393 31.823 0.178 0.000 0.995 13 V HN 0.185 nan 8.190 nan 0.000 0.424 14 T N 3.504 118.095 114.554 0.061 0.000 2.788 14 T HA 0.476 4.826 4.350 0.001 0.000 0.287 14 T C -2.315 172.439 174.700 0.091 0.000 1.007 14 T CA -1.359 60.776 62.100 0.058 0.000 1.005 14 T CB 0.782 69.679 68.868 0.049 0.000 1.012 14 T HN 0.454 nan 8.240 nan 0.000 0.530 15 P HA 0.193 nan 4.420 nan 0.000 0.270 15 P C -0.412 176.944 177.300 0.094 0.000 1.227 15 P CA -0.608 62.553 63.100 0.103 0.000 0.788 15 P CB 0.181 31.929 31.700 0.081 0.000 0.926 16 V N 2.051 122.026 119.914 0.102 0.000 2.599 16 V HA -0.015 4.106 4.120 0.001 0.000 0.300 16 V C 0.870 176.981 176.094 0.029 0.000 1.034 16 V CA 0.732 63.055 62.300 0.039 0.000 1.115 16 V CB -0.399 31.452 31.823 0.045 0.000 0.934 16 V HN 0.477 nan 8.190 nan 0.000 0.485 17 K N 3.376 123.770 120.400 -0.010 0.000 2.288 17 K HA 0.498 4.818 4.320 0.001 0.000 0.234 17 K C -0.384 176.112 176.600 -0.173 0.000 1.037 17 K CA -0.999 55.273 56.287 -0.025 0.000 0.914 17 K CB 0.899 33.472 32.500 0.122 0.000 1.197 17 K HN 0.544 nan 8.250 nan 0.000 0.471 18 N N 1.595 120.160 118.700 -0.224 0.000 2.519 18 N HA 0.011 4.751 4.740 0.001 0.000 0.286 18 N C -0.035 175.248 175.510 -0.378 0.000 1.079 18 N CA -0.233 52.674 53.050 -0.238 0.000 0.878 18 N CB 1.521 39.985 38.487 -0.039 0.000 1.375 18 N HN 0.664 nan 8.380 nan 0.000 0.514 19 Q N 2.408 121.834 119.800 -0.623 0.000 2.436 19 Q HA 0.163 4.504 4.340 0.001 0.000 0.209 19 Q C 0.946 177.023 176.000 0.130 0.000 0.965 19 Q CA 0.655 56.184 55.803 -0.457 0.000 0.910 19 Q CB -0.018 28.430 28.738 -0.484 0.000 0.980 19 Q HN 0.691 nan 8.270 nan 0.000 0.491 20 G N 1.457 110.283 108.800 0.042 0.000 2.552 20 G HA2 -0.304 3.656 3.960 0.001 0.000 0.265 20 G HA3 -0.304 3.656 3.960 0.001 0.000 0.265 20 G C -0.476 174.425 174.900 0.003 0.000 1.234 20 G CA 0.063 45.193 45.100 0.050 0.000 0.944 20 G HN 0.367 nan 8.290 nan 0.000 0.568 21 Q N 0.191 119.992 119.800 0.003 0.000 3.091 21 Q HA 0.439 4.779 4.340 0.001 0.000 0.301 21 Q C -0.176 175.833 176.000 0.016 0.000 1.337 21 Q CA 0.288 56.079 55.803 -0.019 0.000 1.083 21 Q CB 0.206 28.925 28.738 -0.031 0.000 1.477 21 Q HN 0.854 nan 8.270 nan 0.000 0.537 22 c N -1.028 117.607 118.600 0.057 0.000 2.811 22 c HA 0.606 5.176 4.570 0.001 0.000 0.352 22 c C 0.922 175.090 174.090 0.131 0.000 1.098 22 c CA -0.518 55.871 56.329 0.100 0.000 1.295 22 c CB 1.263 43.859 42.510 0.143 0.000 1.758 22 c HN 0.738 nan 8.230 nan 0.000 0.488 23 G N 3.687 112.574 108.800 0.145 0.000 3.284 23 G HA2 0.296 4.257 3.960 0.001 0.000 0.251 23 G HA3 0.296 4.257 3.960 0.001 0.000 0.251 23 G C 0.799 175.859 174.900 0.267 0.000 0.913 23 G CA 0.508 45.723 45.100 0.192 0.000 1.947 23 G HN 1.318 nan 8.290 nan 0.000 0.635 24 S N -1.238 114.547 115.700 0.143 0.000 2.575 24 S HA -0.033 4.438 4.470 0.001 0.000 0.237 24 S C 2.145 176.586 174.600 -0.265 0.000 0.975 24 S CA 0.191 58.286 58.200 -0.175 0.000 0.960 24 S CB -0.860 62.336 63.200 -0.008 0.000 0.822 24 S HN 0.717 nan 8.310 nan 0.000 0.472 25 C N 1.278 120.570 119.300 -0.012 0.000 2.401 25 C HA -0.107 4.353 4.460 0.001 0.000 0.276 25 C C 2.705 177.611 174.990 -0.140 0.000 1.233 25 C CA 0.716 59.708 59.018 -0.043 0.000 1.753 25 C CB -2.110 25.600 27.740 -0.049 0.000 2.029 25 C HN 0.885 nan 8.230 nan 0.000 0.478 26 W N 2.435 123.696 121.300 -0.064 0.000 2.342 26 W HA -0.009 4.651 4.660 -0.000 0.000 0.297 26 W C 2.206 178.629 176.519 -0.159 0.000 1.213 26 W CA 1.392 58.648 57.345 -0.148 0.000 1.251 26 W CB -1.482 27.881 29.460 -0.163 0.000 1.136 26 W HN 0.496 nan 8.180 nan 0.000 0.526 27 A N 0.736 122.910 122.820 -1.077 0.000 1.929 27 A HA -0.026 4.294 4.320 0.001 0.000 0.216 27 A C 1.851 179.053 177.584 -0.636 0.000 1.176 27 A CA 1.220 52.653 52.037 -1.006 0.000 0.628 27 A CB -1.296 16.822 19.000 -1.469 0.000 0.816 27 A HN 0.197 nan 8.150 nan 0.000 0.444 28 F N 0.020 119.693 119.950 -0.461 0.000 2.146 28 F HA -0.111 4.417 4.527 0.001 0.000 0.298 28 F C 2.950 178.617 175.800 -0.221 0.000 1.096 28 F CA 1.483 59.291 58.000 -0.321 0.000 1.275 28 F CB -0.516 38.289 39.000 -0.326 0.000 1.008 28 F HN 0.253 nan 8.300 nan 0.000 0.480 29 S N -0.035 115.627 115.700 -0.063 0.000 2.370 29 S HA -0.208 4.262 4.470 0.001 0.000 0.226 29 S C 2.302 176.902 174.600 0.001 0.000 1.033 29 S CA 1.263 59.429 58.200 -0.056 0.000 1.011 29 S CB -0.565 62.576 63.200 -0.098 0.000 0.852 29 S HN 0.300 nan 8.310 nan 0.000 0.457 30 A N 0.867 123.650 122.820 -0.061 0.000 1.873 30 A HA -0.068 4.252 4.320 0.001 0.000 0.215 30 A C 2.490 180.164 177.584 0.151 0.000 1.186 30 A CA 2.377 54.421 52.037 0.011 0.000 0.616 30 A CB -1.689 17.162 19.000 -0.249 0.000 0.823 30 A HN 0.781 nan 8.150 nan 0.000 0.442 31 T N -2.471 112.068 114.554 -0.025 0.000 2.788 31 T HA -0.001 4.350 4.350 0.001 0.000 0.268 31 T C 1.906 176.626 174.700 0.033 0.000 1.044 31 T CA 1.629 63.716 62.100 -0.021 0.000 1.139 31 T CB -0.975 67.794 68.868 -0.165 0.000 0.867 31 T HN 0.427 nan 8.240 nan 0.000 0.454 32 G N 1.368 110.187 108.800 0.032 0.000 2.418 32 G HA2 0.045 4.005 3.960 0.001 0.000 0.217 32 G HA3 0.045 4.005 3.960 0.001 0.000 0.217 32 G C 1.923 176.876 174.900 0.088 0.000 1.158 32 G CA 0.864 45.998 45.100 0.057 0.000 0.771 32 G HN 0.750 nan 8.290 nan 0.000 0.545 33 A N 0.157 123.060 122.820 0.138 0.000 1.930 33 A HA 0.133 4.453 4.320 0.001 0.000 0.217 33 A C 2.321 179.953 177.584 0.080 0.000 1.175 33 A CA 1.565 53.680 52.037 0.130 0.000 0.627 33 A CB -0.370 18.769 19.000 0.232 0.000 0.815 33 A HN 0.401 nan 8.150 nan 0.000 0.443 34 L N 0.102 121.402 121.223 0.129 0.000 2.156 34 L HA -0.048 4.293 4.340 0.001 0.000 0.208 34 L C 2.061 178.965 176.870 0.057 0.000 1.095 34 L CA 2.023 56.910 54.840 0.078 0.000 0.770 34 L CB -0.695 41.452 42.059 0.147 0.000 0.914 34 L HN 0.507 nan 8.230 nan 0.000 0.439 35 E N -0.599 119.639 120.200 0.062 0.000 2.070 35 E HA -0.216 4.135 4.350 0.001 0.000 0.197 35 E C 2.064 178.694 176.600 0.051 0.000 1.004 35 E CA 1.249 57.681 56.400 0.053 0.000 0.805 35 E CB -0.559 29.169 29.700 0.047 0.000 0.744 35 E HN 0.656 nan 8.360 nan 0.000 0.451 36 G N 0.603 109.437 108.800 0.056 0.000 2.404 36 G HA2 -0.255 3.705 3.960 0.001 0.000 0.215 36 G HA3 -0.255 3.705 3.960 0.001 0.000 0.215 36 G C 1.514 176.420 174.900 0.011 0.000 1.174 36 G CA 0.384 45.532 45.100 0.080 0.000 0.780 36 G HN 0.077 nan 8.290 nan 0.000 0.537 37 Q N -0.265 119.530 119.800 -0.008 0.000 2.172 37 Q HA 0.079 4.419 4.340 0.001 0.000 0.200 37 Q C 2.701 178.671 176.000 -0.049 0.000 0.964 37 Q CA 0.596 56.377 55.803 -0.038 0.000 0.855 37 Q CB -0.352 28.366 28.738 -0.034 0.000 0.918 37 Q HN 0.358 nan 8.270 nan 0.000 0.444 38 M N -0.505 119.083 119.600 -0.020 0.000 2.117 38 M HA -0.113 4.367 4.480 0.001 0.000 0.262 38 M C 2.040 178.302 176.300 -0.063 0.000 1.065 38 M CA 1.031 56.317 55.300 -0.023 0.000 1.114 38 M CB -1.108 31.502 32.600 0.017 0.000 1.361 38 M HN 0.134 nan 8.290 nan 0.000 0.408 39 F N 1.136 120.957 119.950 -0.215 0.000 2.134 39 F HA -0.196 4.332 4.527 0.001 0.000 0.299 39 F C 2.657 178.222 175.800 -0.392 0.000 1.097 39 F CA 1.772 59.582 58.000 -0.317 0.000 1.264 39 F CB -0.399 38.330 39.000 -0.452 0.000 1.001 39 F HN 0.081 nan 8.300 nan 0.000 0.479 40 R N 0.719 120.952 120.500 -0.445 0.000 2.105 40 R HA -0.228 4.112 4.340 0.001 0.000 0.239 40 R C 2.420 178.556 176.300 -0.273 0.000 1.135 40 R CA 1.994 57.884 56.100 -0.350 0.000 0.967 40 R CB -0.391 29.842 30.300 -0.112 0.000 0.861 40 R HN 0.358 nan 8.270 nan 0.000 0.442 41 K N -0.518 119.757 120.400 -0.208 0.000 2.076 41 K HA -0.073 4.248 4.320 0.001 0.000 0.204 41 K C 1.587 178.083 176.600 -0.174 0.000 1.051 41 K CA 1.767 57.967 56.287 -0.146 0.000 0.949 41 K CB 0.128 32.574 32.500 -0.090 0.000 0.726 41 K HN 0.355 nan 8.250 nan 0.000 0.443 42 T N -4.496 109.925 114.554 -0.221 0.000 2.985 42 T HA 0.235 4.585 4.350 0.001 0.000 0.254 42 T C 1.233 175.777 174.700 -0.260 0.000 1.021 42 T CA 0.501 62.491 62.100 -0.183 0.000 0.957 42 T CB 0.703 69.506 68.868 -0.108 0.000 1.047 42 T HN 0.347 nan 8.240 nan 0.000 0.511 43 G N 1.924 110.414 108.800 -0.515 0.000 2.168 43 G HA2 -0.265 3.696 3.960 0.001 0.000 0.263 43 G HA3 -0.265 3.696 3.960 0.001 0.000 0.263 43 G C 0.043 174.754 174.900 -0.315 0.000 0.977 43 G CA 0.112 44.811 45.100 -0.668 0.000 0.659 43 G HN 0.716 nan 8.290 nan 0.000 0.533 44 R N -0.752 119.684 120.500 -0.107 0.000 2.437 44 R HA 0.604 4.944 4.340 0.001 0.000 0.310 44 R C -0.719 175.748 176.300 0.279 0.000 0.955 44 R CA -0.981 55.199 56.100 0.133 0.000 0.851 44 R CB 1.793 32.125 30.300 0.054 0.000 1.161 44 R HN 0.142 nan 8.270 nan 0.000 0.446 45 L N 5.329 126.739 121.223 0.312 0.000 2.260 45 L HA 0.462 4.802 4.340 0.001 0.000 0.289 45 L C -1.037 175.890 176.870 0.094 0.000 1.057 45 L CA 0.094 55.033 54.840 0.165 0.000 0.811 45 L CB 0.598 42.659 42.059 0.003 0.000 1.184 45 L HN 0.562 nan 8.230 nan 0.000 0.429 46 I N 3.892 124.509 120.570 0.079 0.000 2.447 46 I HA 0.244 4.415 4.170 0.001 0.000 0.287 46 I C 0.067 176.215 176.117 0.051 0.000 1.023 46 I CA -0.595 60.743 61.300 0.064 0.000 1.083 46 I CB 1.950 39.991 38.000 0.068 0.000 1.245 46 I HN 0.543 nan 8.210 nan 0.000 0.434 47 S N 6.764 122.490 115.700 0.043 0.000 2.537 47 S HA 0.419 4.889 4.470 0.001 0.000 0.286 47 S C -0.296 174.318 174.600 0.023 0.000 1.299 47 S CA -0.150 58.067 58.200 0.029 0.000 1.067 47 S CB 0.148 63.365 63.200 0.030 0.000 0.864 47 S HN 0.385 nan 8.310 nan 0.000 0.494 48 L N 3.510 124.732 121.223 -0.002 0.000 2.352 48 L HA 0.478 4.818 4.340 0.001 0.000 0.269 48 L C 0.520 177.343 176.870 -0.078 0.000 1.034 48 L CA -0.775 54.060 54.840 -0.009 0.000 0.806 48 L CB 1.684 43.745 42.059 0.003 0.000 1.244 48 L HN 0.568 nan 8.230 nan 0.000 0.447 49 S N 0.206 115.864 115.700 -0.071 0.000 2.400 49 S HA 0.111 4.581 4.470 0.001 0.000 0.295 49 S C 0.709 175.131 174.600 -0.297 0.000 1.113 49 S CA -0.545 57.562 58.200 -0.156 0.000 1.064 49 S CB 0.434 63.553 63.200 -0.134 0.000 0.990 49 S HN 0.612 nan 8.310 nan 0.000 0.502 50 E N 3.245 123.183 120.200 -0.436 0.000 2.150 50 E HA -0.136 4.214 4.350 0.001 0.000 0.193 50 E C 1.881 178.248 176.600 -0.388 0.000 0.985 50 E CA 0.959 56.991 56.400 -0.614 0.000 0.814 50 E CB -0.114 28.837 29.700 -1.249 0.000 0.752 50 E HN 0.695 nan 8.360 nan 0.000 0.466 51 Q N 0.706 120.367 119.800 -0.232 0.000 2.124 51 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 51 Q C 1.844 177.512 176.000 -0.553 0.000 0.977 51 Q CA 1.496 57.156 55.803 -0.240 0.000 0.850 51 Q CB -0.318 28.346 28.738 -0.124 0.000 0.901 51 Q HN 0.171 nan 8.270 nan 0.000 0.429 52 N N -0.268 117.880 118.700 -0.919 0.000 2.104 52 N HA -0.152 4.588 4.740 0.001 0.000 0.190 52 N C 1.567 176.845 175.510 -0.387 0.000 1.024 52 N CA 1.486 54.070 53.050 -0.778 0.000 0.853 52 N CB -0.252 37.940 38.487 -0.491 0.000 1.008 52 N HN 0.369 nan 8.380 nan 0.000 0.424 53 L N -0.210 120.812 121.223 -0.335 0.000 2.017 53 L HA -0.121 4.219 4.340 0.001 0.000 0.208 53 L C 2.423 179.246 176.870 -0.078 0.000 1.073 53 L CA 0.746 55.430 54.840 -0.260 0.000 0.745 53 L CB -0.531 41.406 42.059 -0.203 0.000 0.894 53 L HN -0.009 nan 8.230 nan 0.000 0.432 54 V N -0.035 119.818 119.914 -0.101 0.000 2.287 54 V HA -0.303 3.817 4.120 0.001 0.000 0.248 54 V C 1.986 178.111 176.094 0.051 0.000 1.053 54 V CA 2.038 64.381 62.300 0.071 0.000 1.027 54 V CB -0.487 31.341 31.823 0.008 0.000 0.646 54 V HN 0.449 nan 8.190 nan 0.000 0.447 55 D N -1.324 119.063 120.400 -0.022 0.000 2.234 55 D HA -0.042 4.598 4.640 0.001 0.000 0.205 55 D C 1.751 178.047 176.300 -0.007 0.000 0.962 55 D CA 1.229 55.246 54.000 0.028 0.000 0.855 55 D CB -0.013 40.858 40.800 0.120 0.000 0.951 55 D HN 0.506 nan 8.370 nan 0.000 0.500 56 C N -0.238 118.983 119.300 -0.132 0.000 3.403 56 C HA 0.150 4.610 4.460 0.001 0.000 0.317 56 C C 1.936 176.704 174.990 -0.369 0.000 1.346 56 C CA -0.080 58.818 59.018 -0.200 0.000 1.743 56 C CB -0.343 27.270 27.740 -0.212 0.000 2.308 56 C HN 0.257 nan 8.230 nan 0.000 0.675 57 S N 0.692 116.138 115.700 -0.423 0.000 2.614 57 S HA 0.205 4.675 4.470 0.001 0.000 0.230 57 S C 1.549 176.061 174.600 -0.146 0.000 0.952 57 S CA 0.664 58.670 58.200 -0.323 0.000 0.949 57 S CB -0.272 62.744 63.200 -0.307 0.000 0.786 57 S HN 0.530 nan 8.310 nan 0.000 0.478 58 G N 3.153 111.889 108.800 -0.108 0.000 2.440 58 G HA2 -0.117 3.843 3.960 0.001 0.000 0.218 58 G HA3 -0.117 3.843 3.960 0.001 0.000 0.218 58 G C -0.730 174.107 174.900 -0.105 0.000 1.154 58 G CA 0.731 45.773 45.100 -0.097 0.000 0.767 58 G HN 0.541 nan 8.290 nan 0.000 0.552 59 P HA -0.027 nan 4.420 nan 0.000 0.222 59 P C 1.445 178.672 177.300 -0.123 0.000 1.147 59 P CA 0.941 64.003 63.100 -0.062 0.000 0.790 59 P CB 0.120 31.819 31.700 -0.003 0.000 0.780 60 Q N -1.971 117.738 119.800 -0.152 0.000 2.425 60 Q HA 0.300 4.640 4.340 0.001 0.000 0.204 60 Q C 1.413 176.992 176.000 -0.701 0.000 0.933 60 Q CA 0.934 56.566 55.803 -0.286 0.000 0.939 60 Q CB -0.286 28.382 28.738 -0.117 0.000 1.044 60 Q HN 0.230 nan 8.270 nan 0.000 0.513 61 G N -0.798 107.696 108.800 -0.510 0.000 2.205 61 G HA2 -0.173 3.788 3.960 0.001 0.000 0.180 61 G HA3 -0.173 3.788 3.960 0.001 0.000 0.180 61 G C -0.053 174.711 174.900 -0.226 0.000 1.004 61 G CA -0.532 44.252 45.100 -0.526 0.000 0.670 61 G HN 0.181 nan 8.290 nan 0.000 0.496 62 N N 0.763 119.318 118.700 -0.241 0.000 2.467 62 N HA 0.450 5.190 4.740 0.001 0.000 0.262 62 N C 0.450 175.808 175.510 -0.253 0.000 1.234 62 N CA 0.187 53.010 53.050 -0.379 0.000 0.952 62 N CB 0.721 38.793 38.487 -0.693 0.000 1.158 62 N HN 0.443 nan 8.380 nan 0.000 0.463 63 E N 0.081 120.126 120.200 -0.259 0.000 2.995 63 E HA 0.240 4.591 4.350 0.001 0.000 0.203 63 E C 0.836 177.463 176.600 0.045 0.000 0.980 63 E CA -0.453 55.895 56.400 -0.086 0.000 1.172 63 E CB 0.180 29.832 29.700 -0.080 0.000 1.088 63 E HN 0.823 nan 8.360 nan 0.000 0.463 64 G N 1.032 109.934 108.800 0.169 0.000 2.622 64 G HA2 -0.423 3.538 3.960 0.001 0.000 0.307 64 G HA3 -0.423 3.538 3.960 0.001 0.000 0.307 64 G C 1.087 176.218 174.900 0.384 0.000 1.226 64 G CA 0.351 45.641 45.100 0.316 0.000 0.997 64 G HN 0.437 nan 8.290 nan 0.000 0.551 65 c N 1.351 120.084 118.600 0.222 0.000 2.539 65 c HA 0.173 4.744 4.570 0.001 0.000 0.271 65 c C 2.196 176.388 174.090 0.170 0.000 1.412 65 c CA 1.048 57.494 56.329 0.195 0.000 1.729 65 c CB -2.031 40.547 42.510 0.112 0.000 1.739 65 c HN 0.582 nan 8.230 nan 0.000 0.570 66 N N 0.312 119.099 118.700 0.145 0.000 2.280 66 N HA 0.361 5.102 4.740 0.001 0.000 0.192 66 N C 0.655 176.216 175.510 0.084 0.000 1.109 66 N CA 0.500 53.603 53.050 0.089 0.000 0.855 66 N CB 0.347 38.858 38.487 0.040 0.000 0.974 66 N HN 0.548 nan 8.380 nan 0.000 0.482 67 G N -0.913 107.988 108.800 0.168 0.000 2.440 67 G HA2 0.347 4.307 3.960 0.001 0.000 0.684 67 G HA3 0.347 4.307 3.960 0.001 0.000 0.684 67 G C -0.705 173.948 174.900 -0.411 0.000 1.309 67 G CA -0.730 44.415 45.100 0.075 0.000 0.931 67 G HN 0.412 nan 8.290 nan 0.000 0.612 68 G N -1.535 106.773 108.800 -0.821 0.000 2.430 68 G HA2 0.691 4.652 3.960 0.001 0.000 0.300 68 G HA3 0.691 4.652 3.960 0.001 0.000 0.300 68 G C -1.675 172.723 174.900 -0.837 0.000 1.330 68 G CA -0.418 43.828 45.100 -1.424 0.000 0.813 68 G HN 1.280 nan 8.290 nan 0.000 0.487 69 L N 0.366 121.133 121.223 -0.761 0.000 2.408 69 L HA 0.374 4.715 4.340 0.001 0.000 0.268 69 L C 1.106 177.716 176.870 -0.433 0.000 0.986 69 L CA -1.007 53.494 54.840 -0.566 0.000 0.820 69 L CB 2.232 43.734 42.059 -0.929 0.000 1.303 69 L HN 0.589 nan 8.230 nan 0.000 0.411 70 M N 0.416 119.795 119.600 -0.368 0.000 2.108 70 M HA -0.157 4.323 4.480 0.001 0.000 0.261 70 M C 1.322 177.044 176.300 -0.964 0.000 1.066 70 M CA 1.669 56.625 55.300 -0.574 0.000 1.107 70 M CB -0.406 31.911 32.600 -0.472 0.000 1.356 70 M HN 0.544 nan 8.290 nan 0.000 0.406 71 D N -1.036 118.905 120.400 -0.765 0.000 2.178 71 D HA -0.147 4.493 4.640 0.001 0.000 0.201 71 D C 1.952 177.922 176.300 -0.549 0.000 0.980 71 D CA 1.224 54.663 54.000 -0.936 0.000 0.842 71 D CB -0.254 39.833 40.800 -1.188 0.000 0.948 71 D HN 0.343 nan 8.370 nan 0.000 0.472 72 Y N 1.117 121.145 120.300 -0.453 0.000 2.242 72 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 72 Y C 2.462 178.265 175.900 -0.161 0.000 1.137 72 Y CA 0.153 58.094 58.100 -0.264 0.000 1.181 72 Y CB -1.138 37.145 38.460 -0.295 0.000 0.989 72 Y HN -0.084 nan 8.280 nan 0.000 0.527 73 A N 0.010 122.788 122.820 -0.069 0.000 1.902 73 A HA -0.165 4.155 4.320 0.001 0.000 0.217 73 A C 1.976 179.628 177.584 0.114 0.000 1.181 73 A CA 1.595 53.645 52.037 0.022 0.000 0.623 73 A CB -1.216 17.765 19.000 -0.031 0.000 0.818 73 A HN 0.303 nan 8.150 nan 0.000 0.443 74 F N -0.197 119.805 119.950 0.087 0.000 2.171 74 F HA -0.126 4.402 4.527 0.002 0.000 0.300 74 F C 2.496 178.411 175.800 0.192 0.000 1.090 74 F CA 1.395 59.470 58.000 0.125 0.000 1.293 74 F CB -1.123 37.944 39.000 0.111 0.000 1.013 74 F HN 0.297 nan 8.300 nan 0.000 0.486 75 Q N -0.347 119.674 119.800 0.368 0.000 2.124 75 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 75 Q C 2.167 178.278 176.000 0.186 0.000 0.977 75 Q CA 1.604 57.595 55.803 0.313 0.000 0.850 75 Q CB -0.886 28.034 28.738 0.304 0.000 0.901 75 Q HN 0.513 nan 8.270 nan 0.000 0.429 76 Y N -0.443 119.902 120.300 0.076 0.000 2.128 76 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 76 Y C 1.836 177.744 175.900 0.012 0.000 1.154 76 Y CA 1.868 59.979 58.100 0.019 0.000 1.149 76 Y CB -0.416 38.047 38.460 0.005 0.000 0.976 76 Y HN 0.001 nan 8.280 nan 0.000 0.505 77 V N 1.025 120.924 119.914 -0.026 0.000 2.343 77 V HA -0.350 3.771 4.120 0.001 0.000 0.247 77 V C 2.475 178.477 176.094 -0.153 0.000 1.051 77 V CA 2.321 64.540 62.300 -0.134 0.000 1.036 77 V CB -0.898 30.989 31.823 0.107 0.000 0.654 77 V HN 0.533 nan 8.190 nan 0.000 0.451 78 Q N -0.167 119.614 119.800 -0.032 0.000 2.020 78 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 78 Q C 2.009 177.953 176.000 -0.094 0.000 0.982 78 Q CA 2.177 57.961 55.803 -0.032 0.000 0.838 78 Q CB -0.154 28.605 28.738 0.034 0.000 0.899 78 Q HN 0.619 nan 8.270 nan 0.000 0.423 79 D N 0.036 120.367 120.400 -0.114 0.000 2.144 79 D HA -0.145 4.495 4.640 0.001 0.000 0.199 79 D C 1.474 177.652 176.300 -0.204 0.000 0.984 79 D CA 1.262 55.188 54.000 -0.124 0.000 0.834 79 D CB -0.362 40.381 40.800 -0.095 0.000 0.955 79 D HN 0.291 nan 8.370 nan 0.000 0.465 80 N N -0.567 117.895 118.700 -0.398 0.000 2.446 80 N HA -0.014 4.726 4.740 0.001 0.000 0.179 80 N C 1.100 176.427 175.510 -0.305 0.000 1.054 80 N CA 1.213 53.967 53.050 -0.494 0.000 0.905 80 N CB 0.296 38.117 38.487 -1.109 0.000 0.973 80 N HN 0.150 nan 8.380 nan 0.000 0.448 81 G N -1.869 106.804 108.800 -0.212 0.000 2.148 81 G HA2 -0.065 3.895 3.960 0.001 0.000 0.254 81 G HA3 -0.065 3.895 3.960 0.001 0.000 0.254 81 G C 0.336 175.217 174.900 -0.033 0.000 0.981 81 G CA 0.383 45.432 45.100 -0.085 0.000 0.670 81 G HN 0.863 nan 8.290 nan 0.000 0.528 82 G N -1.799 106.942 108.800 -0.099 0.000 2.313 82 G HA2 0.620 4.581 3.960 0.001 0.000 0.296 82 G HA3 0.620 4.581 3.960 0.001 0.000 0.296 82 G C -2.008 172.909 174.900 0.029 0.000 1.356 82 G CA 0.028 45.158 45.100 0.051 0.000 0.833 82 G HN 1.496 nan 8.290 nan 0.000 0.552 83 L N 0.383 121.747 121.223 0.235 0.000 2.526 83 L HA 0.603 4.944 4.340 0.001 0.000 0.263 83 L C -1.221 175.858 176.870 0.349 0.000 0.943 83 L CA -0.673 54.345 54.840 0.297 0.000 0.859 83 L CB 2.124 44.300 42.059 0.194 0.000 1.313 83 L HN 0.566 nan 8.230 nan 0.000 0.406 84 D N 1.720 122.378 120.400 0.431 0.000 2.362 84 D HA 0.291 4.931 4.640 0.001 0.000 0.242 84 D C 0.052 176.476 176.300 0.208 0.000 1.132 84 D CA 0.219 54.420 54.000 0.334 0.000 0.907 84 D CB 1.303 42.362 40.800 0.432 0.000 1.195 84 D HN 0.640 nan 8.370 nan 0.000 0.429 85 S N 0.440 116.246 115.700 0.177 0.000 2.579 85 S HA -0.017 4.453 4.470 0.001 0.000 0.275 85 S C 1.183 175.840 174.600 0.096 0.000 1.345 85 S CA -0.477 57.791 58.200 0.114 0.000 1.031 85 S CB 1.406 64.667 63.200 0.102 0.000 0.892 85 S HN 0.438 nan 8.310 nan 0.000 0.529 86 E N 1.123 121.357 120.200 0.056 0.000 2.097 86 E HA -0.242 4.108 4.350 0.001 0.000 0.196 86 E C 1.888 178.527 176.600 0.064 0.000 1.000 86 E CA 2.064 58.492 56.400 0.046 0.000 0.804 86 E CB -0.329 29.386 29.700 0.025 0.000 0.740 86 E HN 0.903 nan 8.360 nan 0.000 0.454 87 E N -0.485 119.742 120.200 0.045 0.000 2.085 87 E HA -0.202 4.148 4.350 0.001 0.000 0.194 87 E C 1.866 178.456 176.600 -0.016 0.000 0.994 87 E CA 1.691 58.102 56.400 0.018 0.000 0.801 87 E CB -0.208 29.497 29.700 0.008 0.000 0.743 87 E HN 0.356 nan 8.360 nan 0.000 0.453 88 S N -1.326 114.357 115.700 -0.029 0.000 2.461 88 S HA -0.119 4.351 4.470 0.001 0.000 0.228 88 S C 0.738 175.329 174.600 -0.015 0.000 1.005 88 S CA 0.167 58.278 58.200 -0.149 0.000 0.942 88 S CB 0.024 63.085 63.200 -0.232 0.000 0.776 88 S HN 0.460 nan 8.310 nan 0.000 0.514 89 Y N 1.968 122.245 120.300 -0.039 0.000 2.513 89 Y HA 0.408 4.958 4.550 0.001 0.000 0.341 89 Y C -3.112 172.803 175.900 0.026 0.000 1.075 89 Y CA -2.754 55.347 58.100 0.003 0.000 1.190 89 Y CB 1.061 39.550 38.460 0.047 0.000 1.111 89 Y HN 0.183 nan 8.280 nan 0.000 0.644 90 P HA -0.048 nan 4.420 nan 0.000 0.272 90 P C -1.149 176.278 177.300 0.211 0.000 1.240 90 P CA 0.219 63.428 63.100 0.183 0.000 0.791 90 P CB 0.634 32.403 31.700 0.115 0.000 0.978 91 Y N 1.258 121.589 120.300 0.052 0.000 2.335 91 Y HA 0.096 4.647 4.550 0.001 0.000 0.331 91 Y C 1.188 177.124 175.900 0.060 0.000 1.094 91 Y CA 0.443 58.567 58.100 0.041 0.000 1.253 91 Y CB 0.561 39.064 38.460 0.073 0.000 1.203 91 Y HN 0.463 nan 8.280 nan 0.000 0.508 92 E N 3.955 123.845 120.200 -0.516 0.000 2.514 92 E HA 0.294 4.645 4.350 0.001 0.000 0.215 92 E C 0.761 177.033 176.600 -0.548 0.000 0.946 92 E CA 0.396 56.566 56.400 -0.384 0.000 1.038 92 E CB 0.449 30.047 29.700 -0.170 0.000 1.069 92 E HN 0.800 nan 8.360 nan 0.000 0.503 93 A N 1.309 123.471 122.820 -1.097 0.000 2.860 93 A HA -0.191 4.130 4.320 0.001 0.000 0.267 93 A C 0.414 177.860 177.584 -0.230 0.000 1.421 93 A CA 1.553 53.216 52.037 -0.622 0.000 0.831 93 A CB -2.121 16.712 19.000 -0.280 0.000 1.041 93 A HN 0.264 nan 8.150 nan 0.000 0.623 94 T N -1.547 112.886 114.554 -0.202 0.000 2.885 94 T HA 0.487 4.837 4.350 0.001 0.000 0.322 94 T C -0.951 173.721 174.700 -0.046 0.000 1.387 94 T CA 0.259 62.311 62.100 -0.079 0.000 1.041 94 T CB 1.440 70.271 68.868 -0.062 0.000 1.287 94 T HN 0.829 nan 8.240 nan 0.000 0.491 95 E N 2.285 122.484 120.200 -0.000 0.000 2.313 95 E HA 0.440 4.791 4.350 0.001 0.000 0.276 95 E C -0.502 176.111 176.600 0.023 0.000 1.031 95 E CA -0.361 56.053 56.400 0.024 0.000 0.857 95 E CB 0.549 30.276 29.700 0.045 0.000 1.040 95 E HN 0.469 nan 8.360 nan 0.000 0.408 96 E N 1.693 121.917 120.200 0.040 0.000 2.445 96 E HA 0.190 4.541 4.350 0.001 0.000 0.273 96 E C -0.806 175.833 176.600 0.065 0.000 0.961 96 E CA -0.765 55.663 56.400 0.047 0.000 0.807 96 E CB 1.395 31.128 29.700 0.053 0.000 1.362 96 E HN 0.629 nan 8.360 nan 0.000 0.453 97 S N -0.590 115.145 115.700 0.059 0.000 2.568 97 S HA 0.014 4.484 4.470 0.001 0.000 0.282 97 S C 0.733 175.400 174.600 0.111 0.000 1.338 97 S CA -0.770 57.470 58.200 0.068 0.000 1.045 97 S CB 0.338 63.566 63.200 0.048 0.000 0.873 97 S HN 0.648 nan 8.310 nan 0.000 0.516 98 C N 3.731 123.107 119.300 0.127 0.000 2.596 98 C HA 0.226 4.686 4.460 0.001 0.000 0.414 98 C C 0.933 176.027 174.990 0.173 0.000 1.396 98 C CA -0.102 59.035 59.018 0.199 0.000 1.698 98 C CB -1.287 26.561 27.740 0.180 0.000 2.572 98 C HN 0.950 nan 8.230 nan 0.000 0.604 99 K N 4.711 125.231 120.400 0.200 0.000 2.676 99 K HA 0.040 4.360 4.320 0.001 0.000 0.205 99 K C -0.397 176.191 176.600 -0.019 0.000 1.084 99 K CA -0.335 55.915 56.287 -0.062 0.000 1.057 99 K CB 0.283 32.551 32.500 -0.388 0.000 0.791 99 K HN 0.805 nan 8.250 nan 0.000 0.484 100 Y N 2.658 123.087 120.300 0.215 0.000 2.717 100 Y HA -0.046 4.504 4.550 0.000 0.000 0.330 100 Y C -0.127 175.864 175.900 0.152 0.000 1.217 100 Y CA 0.280 58.553 58.100 0.288 0.000 1.506 100 Y CB 0.288 38.940 38.460 0.320 0.000 1.268 100 Y HN 0.061 nan 8.280 nan 0.000 0.561 101 N N 8.275 126.614 118.700 -0.601 0.000 2.491 101 N HA 0.301 5.042 4.740 0.001 0.000 0.274 101 N C -2.340 172.702 175.510 -0.780 0.000 1.023 101 N CA -2.384 50.377 53.050 -0.483 0.000 0.902 101 N CB 1.990 40.436 38.487 -0.068 0.000 1.267 101 N HN 0.354 nan 8.380 nan 0.000 0.503 102 P HA -0.127 nan 4.420 nan 0.000 0.222 102 P C 1.000 178.154 177.300 -0.244 0.000 1.147 102 P CA 0.856 63.734 63.100 -0.370 0.000 0.790 102 P CB 0.630 32.293 31.700 -0.063 0.000 0.780 103 K N -0.361 119.835 120.400 -0.340 0.000 2.211 103 K HA -0.156 4.164 4.320 0.001 0.000 0.204 103 K C 0.953 177.219 176.600 -0.556 0.000 1.047 103 K CA 1.278 57.275 56.287 -0.484 0.000 0.935 103 K CB -0.302 31.764 32.500 -0.724 0.000 0.728 103 K HN 0.115 nan 8.250 nan 0.000 0.452 104 Y N 0.133 120.380 120.300 -0.088 0.000 2.524 104 Y HA 0.232 4.783 4.550 0.001 0.000 0.266 104 Y C 0.441 176.352 175.900 0.019 0.000 1.180 104 Y CA -0.442 57.640 58.100 -0.030 0.000 1.244 104 Y CB 0.420 38.865 38.460 -0.026 0.000 1.125 104 Y HN -0.105 nan 8.280 nan 0.000 0.524 105 S N 0.900 116.659 115.700 0.098 0.000 2.533 105 S HA 0.236 4.706 4.470 0.001 0.000 0.282 105 S C 0.990 175.670 174.600 0.132 0.000 1.304 105 S CA 0.018 58.324 58.200 0.177 0.000 1.063 105 S CB 0.581 63.909 63.200 0.213 0.000 0.881 105 S HN 0.311 nan 8.310 nan 0.000 0.493 106 V N 2.045 122.043 119.914 0.140 0.000 3.398 106 V HA 0.767 4.887 4.120 0.001 0.000 0.298 106 V C 0.200 176.344 176.094 0.084 0.000 1.496 106 V CA 0.281 62.641 62.300 0.100 0.000 1.044 106 V CB -0.546 31.337 31.823 0.100 0.000 0.880 106 V HN 0.907 nan 8.190 nan 0.000 0.443 107 A N 0.678 123.556 122.820 0.097 0.000 2.587 107 A HA 0.902 5.222 4.320 0.001 0.000 0.293 107 A C -1.202 176.425 177.584 0.072 0.000 1.087 107 A CA -0.510 51.573 52.037 0.076 0.000 0.692 107 A CB 2.260 21.310 19.000 0.083 0.000 1.291 107 A HN 0.307 nan 8.150 nan 0.000 0.407 108 N N -0.432 118.297 118.700 0.049 0.000 2.708 108 N HA 0.638 5.378 4.740 0.001 0.000 0.257 108 N C -2.163 173.364 175.510 0.028 0.000 1.373 108 N CA 0.015 53.085 53.050 0.034 0.000 0.843 108 N CB 2.262 40.761 38.487 0.020 0.000 1.503 108 N HN 0.918 nan 8.380 nan 0.000 0.504 109 D N -1.130 119.286 120.400 0.025 0.000 2.615 109 D HA 0.623 5.263 4.640 0.001 0.000 0.267 109 D C -1.432 174.875 176.300 0.012 0.000 1.236 109 D CA -0.780 53.232 54.000 0.020 0.000 0.839 109 D CB 1.068 41.886 40.800 0.030 0.000 1.380 109 D HN 0.443 nan 8.370 nan 0.000 0.433 110 A N 0.286 123.106 122.820 -0.001 0.000 3.113 110 A HA 0.790 5.110 4.320 0.001 0.000 0.307 110 A C 0.843 178.407 177.584 -0.033 0.000 1.025 110 A CA 0.365 52.392 52.037 -0.016 0.000 1.012 110 A CB -0.953 18.032 19.000 -0.026 0.000 1.085 110 A HN 1.585 nan 8.150 nan 0.000 0.519 111 G N -0.183 108.625 108.800 0.014 0.000 2.451 111 G HA2 0.281 4.242 3.960 0.001 0.000 0.208 111 G HA3 0.281 4.242 3.960 0.001 0.000 0.208 111 G C -0.458 174.475 174.900 0.056 0.000 1.248 111 G CA -0.099 44.994 45.100 -0.011 0.000 0.989 111 G HN 1.819 nan 8.290 nan 0.000 0.559 112 F N -2.794 117.114 119.950 -0.071 0.000 2.741 112 F HA 0.807 5.336 4.527 0.003 0.000 0.313 112 F C -0.675 174.982 175.800 -0.237 0.000 1.153 112 F CA -1.448 56.449 58.000 -0.171 0.000 0.931 112 F CB 1.485 40.510 39.000 0.041 0.000 1.335 112 F HN 0.691 nan 8.300 nan 0.000 0.460 113 V N 1.399 121.176 119.914 -0.227 0.000 2.487 113 V HA 0.374 4.495 4.120 0.001 0.000 0.298 113 V C -1.312 174.690 176.094 -0.153 0.000 1.028 113 V CA -0.612 61.472 62.300 -0.360 0.000 0.860 113 V CB 1.606 32.927 31.823 -0.837 0.000 0.991 113 V HN 0.694 nan 8.190 nan 0.000 0.427 114 D N 4.697 125.104 120.400 0.011 0.000 2.317 114 D HA 0.469 5.109 4.640 0.001 0.000 0.234 114 D C -0.004 176.312 176.300 0.027 0.000 1.112 114 D CA -0.038 53.997 54.000 0.059 0.000 0.840 114 D CB 1.870 42.733 40.800 0.104 0.000 1.078 114 D HN 0.352 nan 8.370 nan 0.000 0.486 115 I N 3.720 124.320 120.570 0.050 0.000 2.575 115 I HA 0.114 4.284 4.170 0.001 0.000 0.285 115 I C -1.732 174.414 176.117 0.048 0.000 1.085 115 I CA -1.550 59.794 61.300 0.073 0.000 1.403 115 I CB 0.426 38.494 38.000 0.112 0.000 1.409 115 I HN 0.079 nan 8.210 nan 0.000 0.557 116 P HA -0.013 nan 4.420 nan 0.000 0.270 116 P C -0.659 176.660 177.300 0.033 0.000 1.223 116 P CA -0.495 62.626 63.100 0.036 0.000 0.785 116 P CB 0.414 32.137 31.700 0.037 0.000 0.923 117 K N 2.259 122.674 120.400 0.025 0.000 2.121 117 K HA 0.067 4.387 4.320 0.001 0.000 0.235 117 K C -0.674 175.948 176.600 0.036 0.000 1.200 117 K CA 0.101 56.401 56.287 0.022 0.000 1.115 117 K CB -0.548 31.961 32.500 0.014 0.000 1.474 117 K HN 0.325 nan 8.250 nan 0.000 0.295 118 Q N 0.968 120.796 119.800 0.047 0.000 2.268 118 Q HA 0.114 4.454 4.340 0.001 0.000 0.266 118 Q C -0.344 175.712 176.000 0.094 0.000 1.006 118 Q CA -0.500 55.343 55.803 0.066 0.000 0.824 118 Q CB 2.004 30.778 28.738 0.060 0.000 1.306 118 Q HN 0.363 nan 8.270 nan 0.000 0.424 119 E N 1.428 121.711 120.200 0.138 0.000 2.204 119 E HA -0.241 4.109 4.350 0.001 0.000 0.195 119 E C 1.150 177.886 176.600 0.227 0.000 0.990 119 E CA 0.902 57.453 56.400 0.251 0.000 0.821 119 E CB 0.297 30.204 29.700 0.346 0.000 0.750 119 E HN 0.407 nan 8.360 nan 0.000 0.477 120 K N 0.785 121.260 120.400 0.125 0.000 2.057 120 K HA -0.136 4.184 4.320 0.001 0.000 0.207 120 K C 2.083 178.739 176.600 0.094 0.000 1.049 120 K CA 1.159 57.494 56.287 0.081 0.000 0.931 120 K CB -0.052 32.478 32.500 0.049 0.000 0.714 120 K HN 0.065 nan 8.250 nan 0.000 0.440 121 A N 1.077 123.954 122.820 0.094 0.000 1.930 121 A HA -0.111 4.210 4.320 0.001 0.000 0.217 121 A C 1.990 179.642 177.584 0.113 0.000 1.175 121 A CA 1.038 53.131 52.037 0.093 0.000 0.627 121 A CB -0.500 18.547 19.000 0.078 0.000 0.815 121 A HN 0.373 nan 8.150 nan 0.000 0.443 122 L N -0.576 120.715 121.223 0.114 0.000 2.046 122 L HA -0.119 4.221 4.340 0.001 0.000 0.208 122 L C 2.459 179.458 176.870 0.216 0.000 1.077 122 L CA 2.511 57.399 54.840 0.081 0.000 0.747 122 L CB -0.504 41.491 42.059 -0.105 0.000 0.896 122 L HN 0.538 nan 8.230 nan 0.000 0.432 123 M N -0.840 118.961 119.600 0.335 0.000 2.080 123 M HA -0.274 4.207 4.480 0.001 0.000 0.260 123 M C 2.266 178.675 176.300 0.182 0.000 1.068 123 M CA 2.198 57.627 55.300 0.215 0.000 1.109 123 M CB -0.169 32.359 32.600 -0.119 0.000 1.342 123 M HN 0.218 nan 8.290 nan 0.000 0.405 124 K N 0.647 121.131 120.400 0.139 0.000 2.057 124 K HA -0.057 4.263 4.320 0.001 0.000 0.207 124 K C 1.688 178.382 176.600 0.157 0.000 1.049 124 K CA 1.911 58.280 56.287 0.136 0.000 0.931 124 K CB -0.619 31.942 32.500 0.101 0.000 0.714 124 K HN 0.444 nan 8.250 nan 0.000 0.440 125 A N 0.108 123.017 122.820 0.148 0.000 1.873 125 A HA -0.085 4.235 4.320 0.001 0.000 0.215 125 A C 2.331 179.992 177.584 0.128 0.000 1.186 125 A CA 1.795 53.892 52.037 0.100 0.000 0.616 125 A CB -0.825 18.239 19.000 0.107 0.000 0.823 125 A HN 0.121 nan 8.150 nan 0.000 0.442 126 V N -0.066 120.000 119.914 0.254 0.000 2.332 126 V HA -0.269 3.851 4.120 0.001 0.000 0.248 126 V C 3.022 179.443 176.094 0.545 0.000 1.055 126 V CA 2.027 64.576 62.300 0.415 0.000 1.038 126 V CB -1.195 30.973 31.823 0.575 0.000 0.651 126 V HN 0.615 nan 8.190 nan 0.000 0.450 127 A N 0.305 123.391 122.820 0.444 0.000 1.969 127 A HA -0.167 4.153 4.320 0.001 0.000 0.218 127 A C 2.394 180.190 177.584 0.354 0.000 1.169 127 A CA 2.310 54.556 52.037 0.347 0.000 0.635 127 A CB -0.575 18.597 19.000 0.287 0.000 0.810 127 A HN 0.649 nan 8.150 nan 0.000 0.445 128 T N -5.017 109.699 114.554 0.269 0.000 3.000 128 T HA 0.189 4.539 4.350 0.001 0.000 0.248 128 T C 1.490 176.247 174.700 0.096 0.000 1.034 128 T CA 0.969 63.180 62.100 0.186 0.000 1.060 128 T CB 0.136 69.071 68.868 0.112 0.000 0.983 128 T HN 0.006 nan 8.240 nan 0.000 0.482 129 V N 0.908 120.804 119.914 -0.030 0.000 2.521 129 V HA 0.605 4.726 4.120 0.001 0.000 0.239 129 V C 1.589 177.407 176.094 -0.459 0.000 1.053 129 V CA 1.136 63.271 62.300 -0.275 0.000 1.073 129 V CB -0.193 31.272 31.823 -0.597 0.000 0.746 129 V HN 0.983 nan 8.190 nan 0.000 0.476 130 G N -0.387 108.035 108.800 -0.631 0.000 2.315 130 G HA2 0.056 4.016 3.960 0.001 0.000 0.296 130 G HA3 0.056 4.016 3.960 0.001 0.000 0.296 130 G C -3.294 171.194 174.900 -0.686 0.000 1.289 130 G CA -0.811 43.476 45.100 -1.355 0.000 0.996 130 G HN 0.096 nan 8.290 nan 0.000 0.487 131 P HA 0.435 nan 4.420 nan 0.000 0.266 131 P C -0.228 177.053 177.300 -0.033 0.000 1.195 131 P CA 0.015 63.067 63.100 -0.080 0.000 0.768 131 P CB 0.458 32.164 31.700 0.011 0.000 0.838 132 I N 1.624 122.221 120.570 0.046 0.000 2.465 132 I HA 0.185 4.355 4.170 0.001 0.000 0.291 132 I C 0.364 176.530 176.117 0.081 0.000 1.014 132 I CA -0.555 60.789 61.300 0.073 0.000 1.093 132 I CB 1.458 39.494 38.000 0.061 0.000 1.267 132 I HN 0.178 nan 8.210 nan 0.000 0.431 133 S N 5.278 121.061 115.700 0.139 0.000 2.533 133 S HA 0.456 4.926 4.470 0.001 0.000 0.282 133 S C 0.117 174.728 174.600 0.019 0.000 1.304 133 S CA -0.473 57.785 58.200 0.097 0.000 1.063 133 S CB 0.811 64.130 63.200 0.197 0.000 0.881 133 S HN 0.509 nan 8.310 nan 0.000 0.493 134 V N -0.076 119.803 119.914 -0.057 0.000 3.078 134 V HA 1.018 5.139 4.120 0.001 0.000 0.311 134 V C -0.485 175.527 176.094 -0.138 0.000 1.138 134 V CA -1.316 60.922 62.300 -0.104 0.000 1.007 134 V CB 1.584 33.315 31.823 -0.153 0.000 1.045 134 V HN 0.885 nan 8.190 nan 0.000 0.432 135 A N 3.346 126.083 122.820 -0.138 0.000 2.337 135 A HA 0.991 5.311 4.320 0.001 0.000 0.329 135 A C -0.440 177.056 177.584 -0.147 0.000 1.146 135 A CA -0.642 51.305 52.037 -0.150 0.000 0.800 135 A CB 1.128 20.050 19.000 -0.130 0.000 1.220 135 A HN 1.881 nan 8.150 nan 0.000 0.472 136 I N -1.564 118.908 120.570 -0.162 0.000 2.934 136 I HA 0.567 4.737 4.170 0.001 0.000 0.306 136 I C -0.987 175.025 176.117 -0.176 0.000 1.110 136 I CA -0.929 60.267 61.300 -0.173 0.000 1.019 136 I CB 2.211 40.078 38.000 -0.221 0.000 1.227 136 I HN 0.448 nan 8.210 nan 0.000 0.434 137 D N 3.745 124.048 120.400 -0.160 0.000 2.383 137 D HA 0.399 5.039 4.640 0.001 0.000 0.245 137 D C 0.532 176.709 176.300 -0.205 0.000 1.263 137 D CA -0.031 53.892 54.000 -0.128 0.000 0.936 137 D CB 1.231 42.005 40.800 -0.044 0.000 1.053 137 D HN 0.715 nan 8.370 nan 0.000 0.507 138 A N 2.946 125.566 122.820 -0.333 0.000 2.460 138 A HA 0.366 4.686 4.320 0.001 0.000 0.258 138 A C 1.450 178.909 177.584 -0.208 0.000 1.300 138 A CA -0.037 51.647 52.037 -0.588 0.000 0.913 138 A CB 0.149 18.601 19.000 -0.913 0.000 1.031 138 A HN 0.500 nan 8.150 nan 0.000 0.512 139 G N -0.112 108.563 108.800 -0.209 0.000 3.530 139 G HA2 0.416 4.376 3.960 0.001 0.000 0.269 139 G HA3 0.416 4.376 3.960 0.001 0.000 0.269 139 G C -0.261 174.299 174.900 -0.566 0.000 1.314 139 G CA -0.104 44.808 45.100 -0.314 0.000 1.441 139 G HN 0.613 nan 8.290 nan 0.000 0.595 140 H N -1.318 117.775 119.070 0.038 0.000 2.717 140 H HA 0.211 4.767 4.556 0.000 0.000 0.366 140 H C 1.004 176.354 175.328 0.036 0.000 1.132 140 H CA -0.716 55.367 56.048 0.059 0.000 1.180 140 H CB 1.770 31.607 29.762 0.125 0.000 1.678 140 H HN 0.285 nan 8.280 nan 0.000 0.537 141 E N 0.995 121.196 120.200 0.002 0.000 2.265 141 E HA -0.190 4.160 4.350 0.001 0.000 0.196 141 E C 1.236 177.627 176.600 -0.348 0.000 0.996 141 E CA 1.409 57.573 56.400 -0.393 0.000 0.832 141 E CB 0.074 29.459 29.700 -0.524 0.000 0.756 141 E HN 0.560 nan 8.360 nan 0.000 0.491 142 S N 0.495 116.271 115.700 0.126 0.000 2.400 142 S HA -0.212 4.258 4.470 0.001 0.000 0.232 142 S C 1.800 176.726 174.600 0.543 0.000 1.025 142 S CA 0.917 59.333 58.200 0.359 0.000 0.993 142 S CB -0.677 62.767 63.200 0.406 0.000 0.808 142 S HN 0.430 nan 8.310 nan 0.000 0.478 143 F N 2.321 122.483 119.950 0.353 0.000 2.163 143 F HA 0.227 4.754 4.527 0.001 0.000 0.297 143 F C 1.977 178.064 175.800 0.478 0.000 1.094 143 F CA 0.821 58.938 58.000 0.196 0.000 1.290 143 F CB -0.308 38.691 39.000 -0.002 0.000 1.017 143 F HN 0.105 nan 8.300 nan 0.000 0.483 144 L N -0.905 120.559 121.223 0.403 0.000 2.042 144 L HA -0.239 4.101 4.340 0.001 0.000 0.210 144 L C 1.838 179.052 176.870 0.574 0.000 1.076 144 L CA 1.076 56.147 54.840 0.385 0.000 0.749 144 L CB -0.781 41.236 42.059 -0.070 0.000 0.893 144 L HN 0.097 nan 8.230 nan 0.000 0.432 145 F N -1.861 118.286 119.950 0.328 0.000 2.765 145 F HA 0.094 4.622 4.527 0.001 0.000 0.302 145 F C 0.890 176.732 175.800 0.071 0.000 1.111 145 F CA -1.546 56.562 58.000 0.180 0.000 1.359 145 F CB -1.509 37.575 39.000 0.141 0.000 1.097 145 F HN -0.053 nan 8.300 nan 0.000 0.577 146 Y N 2.386 122.734 120.300 0.079 0.000 2.717 146 Y HA 0.035 4.586 4.550 0.001 0.000 0.330 146 Y C 1.097 176.738 175.900 -0.432 0.000 1.217 146 Y CA 0.236 58.227 58.100 -0.181 0.000 1.506 146 Y CB 0.536 38.756 38.460 -0.401 0.000 1.268 146 Y HN 0.049 nan 8.280 nan 0.000 0.561 147 K N 3.004 122.784 120.400 -1.034 0.000 2.362 147 K HA 0.232 4.552 4.320 0.001 0.000 0.203 147 K C -0.480 175.511 176.600 -1.015 0.000 1.198 147 K CA 0.110 55.894 56.287 -0.839 0.000 0.908 147 K CB 0.605 32.853 32.500 -0.419 0.000 1.236 147 K HN 0.524 nan 8.250 nan 0.000 0.487 148 E N -0.667 118.896 120.200 -1.061 0.000 2.423 148 E HA 0.412 4.762 4.350 0.001 0.000 0.280 148 E C -0.423 176.002 176.600 -0.292 0.000 1.030 148 E CA -0.198 55.859 56.400 -0.571 0.000 0.812 148 E CB 2.000 31.528 29.700 -0.286 0.000 1.313 148 E HN 0.283 nan 8.360 nan 0.000 0.456 149 G N 0.344 109.125 108.800 -0.032 0.000 2.660 149 G HA2 -0.170 3.790 3.960 0.001 0.000 0.247 149 G HA3 -0.170 3.790 3.960 0.001 0.000 0.247 149 G C -0.727 174.304 174.900 0.219 0.000 1.328 149 G CA -0.571 44.570 45.100 0.069 0.000 0.884 149 G HN 0.390 nan 8.290 nan 0.000 0.531 150 I N 0.915 121.580 120.570 0.159 0.000 2.301 150 I HA 0.251 4.421 4.170 0.001 0.000 0.292 150 I C 0.275 176.571 176.117 0.299 0.000 1.046 150 I CA -0.505 60.912 61.300 0.196 0.000 1.282 150 I CB 0.965 39.046 38.000 0.136 0.000 1.409 150 I HN 0.515 nan 8.210 nan 0.000 0.484 151 Y N 8.199 128.635 120.300 0.226 0.000 2.496 151 Y HA 0.217 4.767 4.550 0.000 0.000 0.334 151 Y C -1.057 175.045 175.900 0.336 0.000 1.080 151 Y CA -0.009 58.242 58.100 0.251 0.000 1.355 151 Y CB 0.295 38.811 38.460 0.094 0.000 1.193 151 Y HN 0.419 nan 8.280 nan 0.000 0.523 152 F N 6.424 126.146 119.950 -0.380 0.000 2.585 152 F HA 0.374 4.901 4.527 0.000 0.000 0.319 152 F C -1.561 174.011 175.800 -0.380 0.000 1.165 152 F CA -0.769 57.021 58.000 -0.351 0.000 0.949 152 F CB 1.234 40.045 39.000 -0.314 0.000 1.218 152 F HN 0.468 nan 8.300 nan 0.000 0.453 153 E N 8.345 128.190 120.200 -0.591 0.000 2.182 153 E HA 0.497 4.848 4.350 0.001 0.000 0.258 153 E C -2.439 173.889 176.600 -0.454 0.000 0.879 153 E CA -2.817 53.309 56.400 -0.457 0.000 0.754 153 E CB 1.792 31.247 29.700 -0.407 0.000 1.162 153 E HN 0.275 nan 8.360 nan 0.000 0.419 154 P HA -0.104 nan 4.420 nan 0.000 0.217 154 P C 0.305 177.526 177.300 -0.132 0.000 1.148 154 P CA 1.038 64.079 63.100 -0.099 0.000 0.828 154 P CB 0.355 32.087 31.700 0.053 0.000 0.783 155 D N -2.113 118.154 120.400 -0.221 0.000 2.340 155 D HA -0.010 4.631 4.640 0.001 0.000 0.220 155 D C -0.099 176.032 176.300 -0.281 0.000 1.039 155 D CA -0.181 53.697 54.000 -0.203 0.000 0.866 155 D CB -0.618 40.088 40.800 -0.157 0.000 0.913 155 D HN 0.010 nan 8.370 nan 0.000 0.523 156 c N 0.336 118.700 118.600 -0.393 0.000 2.657 156 c HA 0.302 4.872 4.570 0.001 0.000 0.420 156 c C 0.714 174.708 174.090 -0.159 0.000 1.323 156 c CA -0.230 55.914 56.329 -0.308 0.000 1.894 156 c CB -0.110 42.054 42.510 -0.577 0.000 2.681 156 c HN 0.249 nan 8.230 nan 0.000 0.613 157 S N 2.263 117.925 115.700 -0.063 0.000 2.508 157 S HA 0.259 4.729 4.470 0.001 0.000 0.284 157 S C 0.797 175.350 174.600 -0.079 0.000 1.192 157 S CA -0.438 57.733 58.200 -0.047 0.000 1.070 157 S CB 1.168 64.362 63.200 -0.011 0.000 1.004 157 S HN 0.831 nan 8.310 nan 0.000 0.493 158 S N 3.185 118.855 115.700 -0.050 0.000 2.558 158 S HA 0.132 4.602 4.470 0.001 0.000 0.217 158 S C 0.986 175.569 174.600 -0.028 0.000 0.975 158 S CA -0.013 58.166 58.200 -0.035 0.000 0.912 158 S CB -0.001 63.202 63.200 0.004 0.000 0.776 158 S HN 0.714 nan 8.310 nan 0.000 0.526 159 E N 0.689 120.872 120.200 -0.028 0.000 2.391 159 E HA 0.157 4.508 4.350 0.001 0.000 0.206 159 E C -0.535 176.043 176.600 -0.036 0.000 0.851 159 E CA 0.380 56.765 56.400 -0.026 0.000 1.059 159 E CB 0.242 29.932 29.700 -0.015 0.000 1.065 159 E HN 0.279 nan 8.360 nan 0.000 0.512 160 D N 1.485 121.862 120.400 -0.038 0.000 2.472 160 D HA 0.332 4.972 4.640 0.001 0.000 0.234 160 D C -0.268 176.000 176.300 -0.055 0.000 1.088 160 D CA -0.138 53.836 54.000 -0.042 0.000 0.882 160 D CB 0.909 41.690 40.800 -0.033 0.000 1.037 160 D HN -0.080 nan 8.370 nan 0.000 0.520 161 M N 1.175 120.735 119.600 -0.066 0.000 2.537 161 M HA 0.243 4.723 4.480 0.001 0.000 0.324 161 M C 0.590 176.847 176.300 -0.071 0.000 1.187 161 M CA -0.516 54.736 55.300 -0.079 0.000 0.993 161 M CB 1.656 34.201 32.600 -0.091 0.000 1.666 161 M HN 0.053 nan 8.290 nan 0.000 0.461 162 D N -1.543 118.819 120.400 -0.063 0.000 2.516 162 D HA 0.126 4.767 4.640 0.001 0.000 0.241 162 D C -0.592 175.738 176.300 0.049 0.000 1.246 162 D CA 0.035 54.019 54.000 -0.027 0.000 0.808 162 D CB 0.028 40.802 40.800 -0.042 0.000 1.147 162 D HN 0.565 nan 8.370 nan 0.000 0.527 163 H N -0.073 118.918 119.070 -0.132 0.000 3.017 163 H HA 0.607 5.164 4.556 0.001 0.000 0.340 163 H C -0.553 174.679 175.328 -0.160 0.000 1.014 163 H CA -0.574 55.390 56.048 -0.140 0.000 1.341 163 H CB 1.804 31.425 29.762 -0.235 0.000 1.739 163 H HN 0.052 nan 8.280 nan 0.000 0.506 164 G N 3.453 111.972 108.800 -0.468 0.000 2.353 164 G HA2 0.539 4.499 3.960 0.001 0.000 0.284 164 G HA3 0.539 4.499 3.960 0.001 0.000 0.284 164 G C -0.482 174.075 174.900 -0.572 0.000 1.172 164 G CA 0.190 45.057 45.100 -0.387 0.000 0.854 164 G HN 0.729 nan 8.290 nan 0.000 0.485 165 V N 0.348 120.040 119.914 -0.370 0.000 3.076 165 V HA 0.858 4.979 4.120 0.001 0.000 0.311 165 V C -1.235 174.770 176.094 -0.149 0.000 1.346 165 V CA -1.327 60.790 62.300 -0.305 0.000 1.056 165 V CB 1.679 33.327 31.823 -0.292 0.000 1.093 165 V HN 0.725 nan 8.190 nan 0.000 0.468 166 L N 0.695 121.863 121.223 -0.091 0.000 2.406 166 L HA 0.762 5.102 4.340 0.001 0.000 0.272 166 L C -0.777 176.128 176.870 0.058 0.000 0.980 166 L CA -0.327 54.510 54.840 -0.006 0.000 0.831 166 L CB 1.798 43.865 42.059 0.014 0.000 1.253 166 L HN 0.647 nan 8.230 nan 0.000 0.406 167 V N 5.911 125.870 119.914 0.074 0.000 2.432 167 V HA 0.172 4.292 4.120 0.001 0.000 0.271 167 V C 0.924 177.168 176.094 0.249 0.000 1.046 167 V CA 0.206 62.602 62.300 0.162 0.000 0.945 167 V CB 1.248 33.116 31.823 0.076 0.000 0.992 167 V HN 0.683 nan 8.190 nan 0.000 0.471 168 V N 2.089 122.200 119.914 0.328 0.000 3.578 168 V HA 0.816 4.937 4.120 0.001 0.000 0.290 168 V C 0.639 176.954 176.094 0.368 0.000 1.376 168 V CA 0.766 63.294 62.300 0.379 0.000 1.083 168 V CB -0.154 31.890 31.823 0.369 0.000 0.911 168 V HN 1.017 nan 8.190 nan 0.000 0.433 169 G N -0.032 108.966 108.800 0.331 0.000 2.323 169 G HA2 0.516 4.476 3.960 0.001 0.000 0.291 169 G HA3 0.516 4.476 3.960 0.001 0.000 0.291 169 G C -1.593 173.478 174.900 0.284 0.000 1.278 169 G CA -0.097 45.077 45.100 0.123 0.000 0.860 169 G HN 1.113 nan 8.290 nan 0.000 0.504 170 Y N -2.399 117.894 120.300 -0.012 0.000 2.677 170 Y HA 0.868 5.418 4.550 -0.000 0.000 0.334 170 Y C 0.135 175.725 175.900 -0.517 0.000 1.196 170 Y CA -0.647 57.312 58.100 -0.236 0.000 1.059 170 Y CB 1.121 39.404 38.460 -0.295 0.000 1.315 170 Y HN 1.752 nan 8.280 nan 0.000 0.455 171 G N 0.404 108.714 108.800 -0.818 0.000 2.634 171 G HA2 0.621 4.582 3.960 0.001 0.000 0.309 171 G HA3 0.621 4.582 3.960 0.001 0.000 0.309 171 G C -2.266 172.170 174.900 -0.773 0.000 1.299 171 G CA -0.761 43.779 45.100 -0.933 0.000 0.798 171 G HN 1.111 nan 8.290 nan 0.000 0.490 172 F N -0.898 118.880 119.950 -0.287 0.000 2.569 172 F HA 0.755 5.282 4.527 0.000 0.000 0.312 172 F C -0.328 175.557 175.800 0.142 0.000 1.109 172 F CA -1.283 56.680 58.000 -0.062 0.000 0.919 172 F CB 2.105 41.067 39.000 -0.064 0.000 1.211 172 F HN 0.544 nan 8.300 nan 0.000 0.446 173 E N 2.689 123.086 120.200 0.329 0.000 2.299 173 E HA 0.164 4.515 4.350 0.001 0.000 0.272 173 E C 0.661 177.414 176.600 0.254 0.000 1.043 173 E CA -0.120 56.421 56.400 0.235 0.000 0.895 173 E CB 1.204 31.000 29.700 0.160 0.000 1.011 173 E HN 0.855 nan 8.360 nan 0.000 0.432 174 S N 3.572 119.403 115.700 0.218 0.000 2.792 174 S HA -0.178 4.293 4.470 0.001 0.000 0.372 174 S C 0.620 175.425 174.600 0.341 0.000 1.449 174 S CA 1.435 59.834 58.200 0.331 0.000 2.377 174 S CB -0.343 62.966 63.200 0.182 0.000 0.838 174 S HN 1.044 nan 8.310 nan 0.000 0.331 181 K N 1.186 121.625 120.400 0.065 0.000 2.126 181 K HA 0.419 4.739 4.320 0.001 0.000 0.257 181 K C -0.806 175.827 176.600 0.056 0.000 1.007 181 K CA -0.173 56.122 56.287 0.013 0.000 0.928 181 K CB 0.665 33.095 32.500 -0.117 0.000 1.013 181 K HN 0.332 nan 8.250 nan 0.000 0.473 182 Y N -2.402 117.843 120.300 -0.091 0.000 2.571 182 Y HA 0.464 5.014 4.550 0.001 0.000 0.341 182 Y C -1.652 174.189 175.900 -0.098 0.000 1.076 182 Y CA -1.643 56.427 58.100 -0.049 0.000 1.029 182 Y CB 0.580 39.084 38.460 0.074 0.000 1.308 182 Y HN 0.496 nan 8.280 nan 0.000 0.461 183 W N 3.395 124.894 121.300 0.330 0.000 2.351 183 W HA 0.549 5.209 4.660 -0.000 0.000 0.311 183 W C -0.840 175.924 176.519 0.408 0.000 1.168 183 W CA -0.762 56.763 57.345 0.299 0.000 1.200 183 W CB 1.502 31.103 29.460 0.236 0.000 1.221 183 W HN 0.485 nan 8.180 nan 0.000 0.519 184 L N 5.247 126.837 121.223 0.610 0.000 2.261 184 L HA 0.525 4.865 4.340 0.001 0.000 0.289 184 L C -0.719 176.427 176.870 0.460 0.000 1.059 184 L CA -0.423 54.718 54.840 0.501 0.000 0.816 184 L CB 0.390 42.674 42.059 0.375 0.000 1.191 184 L HN 0.201 nan 8.230 nan 0.000 0.431 185 V N 5.607 125.780 119.914 0.431 0.000 2.487 185 V HA 0.396 4.516 4.120 0.001 0.000 0.298 185 V C -0.034 176.162 176.094 0.170 0.000 1.028 185 V CA -0.919 61.552 62.300 0.284 0.000 0.860 185 V CB 1.635 33.583 31.823 0.208 0.000 0.991 185 V HN 0.674 nan 8.190 nan 0.000 0.427 186 K N 3.976 124.350 120.400 -0.045 0.000 2.276 186 K HA 0.320 4.640 4.320 0.001 0.000 0.285 186 K C -0.219 176.177 176.600 -0.341 0.000 1.062 186 K CA -0.334 55.623 56.287 -0.550 0.000 0.918 186 K CB 0.666 32.945 32.500 -0.367 0.000 1.055 186 K HN 0.709 nan 8.250 nan 0.000 0.477 187 N N 0.684 119.157 118.700 -0.377 0.000 2.491 187 N HA 0.201 4.941 4.740 0.001 0.000 0.279 187 N C -0.694 174.572 175.510 -0.407 0.000 1.236 187 N CA -0.481 52.306 53.050 -0.438 0.000 0.982 187 N CB 1.369 39.462 38.487 -0.657 0.000 1.194 187 N HN 0.518 nan 8.380 nan 0.000 0.582 188 S N -0.465 114.930 115.700 -0.508 0.000 2.668 188 S HA 0.288 4.758 4.470 0.001 0.000 0.244 188 S C -0.617 173.846 174.600 -0.227 0.000 1.140 188 S CA -0.673 57.263 58.200 -0.440 0.000 1.134 188 S CB -0.540 62.279 63.200 -0.635 0.000 0.954 188 S HN 0.529 nan 8.310 nan 0.000 0.490 189 W N 2.122 123.228 121.300 -0.323 0.000 2.862 189 W HA 0.620 5.281 4.660 0.001 0.000 0.426 189 W C 1.076 177.534 176.519 -0.102 0.000 0.950 189 W CA -0.538 56.644 57.345 -0.273 0.000 2.150 189 W CB -0.325 28.860 29.460 -0.458 0.000 1.161 189 W HN 0.760 nan 8.180 nan 0.000 0.696 190 G N 1.676 110.535 108.800 0.098 0.000 2.781 190 G HA2 -0.289 3.671 3.960 0.001 0.000 0.683 190 G HA3 -0.289 3.671 3.960 0.001 0.000 0.683 190 G C 0.753 175.756 174.900 0.172 0.000 1.390 190 G CA -0.054 45.109 45.100 0.106 0.000 0.850 190 G HN 0.350 nan 8.290 nan 0.000 0.557 191 E N -0.599 119.685 120.200 0.141 0.000 2.435 191 E HA 0.070 4.421 4.350 0.001 0.000 0.195 191 E C 1.583 178.278 176.600 0.157 0.000 1.029 191 E CA 1.166 57.659 56.400 0.155 0.000 0.865 191 E CB 0.071 29.845 29.700 0.122 0.000 0.833 191 E HN 0.734 nan 8.360 nan 0.000 0.510 192 E N 0.323 120.619 120.200 0.159 0.000 2.285 192 E HA -0.055 4.295 4.350 0.001 0.000 0.194 192 E C -0.038 176.665 176.600 0.172 0.000 0.997 192 E CA 0.086 56.564 56.400 0.130 0.000 0.845 192 E CB 0.008 29.770 29.700 0.104 0.000 0.782 192 E HN 0.296 nan 8.360 nan 0.000 0.491 193 W N 1.930 123.283 121.300 0.088 0.000 2.218 193 W HA 0.290 4.950 4.660 0.000 0.000 0.326 193 W C 1.092 177.676 176.519 0.108 0.000 1.276 193 W CA 1.241 58.659 57.345 0.122 0.000 1.210 193 W CB 0.348 29.942 29.460 0.223 0.000 1.143 193 W HN 0.253 nan 8.180 nan 0.000 0.563 194 G N 4.493 112.730 108.800 -0.939 0.000 2.574 194 G HA2 -0.373 3.587 3.960 0.001 0.000 0.282 194 G HA3 -0.373 3.587 3.960 0.001 0.000 0.282 194 G C -0.230 174.486 174.900 -0.306 0.000 1.257 194 G CA 0.253 44.837 45.100 -0.860 0.000 0.956 194 G HN 0.991 nan 8.290 nan 0.000 0.560 195 M N 2.148 121.697 119.600 -0.086 0.000 2.852 195 M HA 0.470 4.950 4.480 0.001 0.000 0.321 195 M C 1.296 177.674 176.300 0.131 0.000 1.337 195 M CA 1.064 56.366 55.300 0.003 0.000 1.406 195 M CB -0.807 31.823 32.600 0.050 0.000 1.152 195 M HN 2.486 nan 8.290 nan 0.000 0.508 196 G N 2.367 111.229 108.800 0.103 0.000 2.258 196 G HA2 -0.246 3.714 3.960 0.001 0.000 0.274 196 G HA3 -0.246 3.714 3.960 0.001 0.000 0.274 196 G C 0.748 175.816 174.900 0.280 0.000 1.021 196 G CA 0.380 45.584 45.100 0.173 0.000 0.798 196 G HN 1.565 nan 8.290 nan 0.000 0.507 197 G N -2.962 106.007 108.800 0.281 0.000 2.175 197 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 197 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 197 G C 0.256 175.292 174.900 0.226 0.000 0.982 197 G CA 0.692 45.981 45.100 0.316 0.000 0.641 197 G HN 1.202 nan 8.290 nan 0.000 0.527 198 Y N -1.083 119.364 120.300 0.245 0.000 2.534 198 Y HA 0.725 5.275 4.550 0.000 0.000 0.329 198 Y C 0.368 176.387 175.900 0.199 0.000 1.154 198 Y CA -0.577 57.655 58.100 0.219 0.000 1.192 198 Y CB 2.274 40.816 38.460 0.138 0.000 1.275 198 Y HN 0.336 nan 8.280 nan 0.000 0.491 199 V N 2.461 122.551 119.914 0.292 0.000 2.760 199 V HA 0.450 4.571 4.120 0.001 0.000 0.309 199 V C -1.460 174.704 176.094 0.118 0.000 1.077 199 V CA -1.165 61.123 62.300 -0.019 0.000 0.910 199 V CB 1.805 33.410 31.823 -0.363 0.000 1.008 199 V HN 0.714 nan 8.190 nan 0.000 0.424 200 K N 7.310 127.762 120.400 0.087 0.000 2.263 200 K HA 0.514 4.834 4.320 0.001 0.000 0.282 200 K C -0.543 176.207 176.600 0.250 0.000 1.089 200 K CA -0.350 56.027 56.287 0.151 0.000 0.907 200 K CB 0.877 33.284 32.500 -0.156 0.000 1.148 200 K HN 0.548 nan 8.250 nan 0.000 0.470 201 M N 2.165 122.005 119.600 0.400 0.000 2.233 201 M HA 0.250 4.730 4.480 0.001 0.000 0.355 201 M C 0.289 176.901 176.300 0.520 0.000 1.191 201 M CA -0.773 54.822 55.300 0.492 0.000 1.101 201 M CB 1.288 34.190 32.600 0.503 0.000 1.592 201 M HN 0.617 nan 8.290 nan 0.000 0.461 202 A N 3.713 126.824 122.820 0.486 0.000 2.567 202 A HA 0.108 4.428 4.320 0.001 0.000 0.240 202 A C 0.206 178.010 177.584 0.368 0.000 1.053 202 A CA 0.322 52.579 52.037 0.367 0.000 0.755 202 A CB -0.126 19.072 19.000 0.329 0.000 0.978 202 A HN 0.805 nan 8.150 nan 0.000 0.507 203 K N 2.149 122.617 120.400 0.114 0.000 2.207 203 K HA 0.380 4.701 4.320 0.001 0.000 0.255 203 K C -0.832 175.746 176.600 -0.036 0.000 0.941 203 K CA -0.494 55.712 56.287 -0.136 0.000 0.825 203 K CB 0.732 32.715 32.500 -0.861 0.000 1.119 203 K HN 0.695 nan 8.250 nan 0.000 0.430 204 D N 2.669 123.106 120.400 0.061 0.000 2.800 204 D HA -0.158 4.482 4.640 0.001 0.000 0.232 204 D C -0.820 175.529 176.300 0.082 0.000 1.137 204 D CA 0.841 54.875 54.000 0.057 0.000 0.718 204 D CB -0.532 40.243 40.800 -0.041 0.000 1.084 204 D HN 0.643 nan 8.370 nan 0.000 0.432 205 R N 0.348 120.943 120.500 0.159 0.000 2.983 205 R HA 0.273 4.613 4.340 0.001 0.000 0.300 205 R C 0.249 176.690 176.300 0.235 0.000 1.367 205 R CA -0.644 55.559 56.100 0.172 0.000 1.564 205 R CB 0.558 30.971 30.300 0.189 0.000 1.314 205 R HN 0.088 nan 8.270 nan 0.000 0.622 206 R N 1.223 121.828 120.500 0.176 0.000 3.336 206 R HA -0.229 4.111 4.340 0.001 0.000 0.260 206 R C -0.368 176.042 176.300 0.184 0.000 1.032 206 R CA 0.579 56.775 56.100 0.161 0.000 0.693 206 R CB -1.686 28.704 30.300 0.150 0.000 1.134 206 R HN 0.702 nan 8.270 nan 0.000 0.433 207 N N 0.499 119.323 118.700 0.207 0.000 2.708 207 N HA -0.220 4.520 4.740 0.001 0.000 0.255 207 N C -0.485 175.139 175.510 0.189 0.000 1.046 207 N CA 1.358 54.522 53.050 0.190 0.000 0.715 207 N CB -0.716 37.838 38.487 0.112 0.000 0.895 207 N HN 0.572 nan 8.380 nan 0.000 0.545 208 H N 0.724 119.894 119.070 0.166 0.000 2.964 208 H HA 0.209 4.765 4.556 0.000 0.000 0.328 208 H C 1.180 176.557 175.328 0.081 0.000 1.030 208 H CA 1.312 57.428 56.048 0.112 0.000 1.445 208 H CB 0.148 30.016 29.762 0.176 0.000 1.449 208 H HN 0.462 nan 8.280 nan 0.000 0.581 209 c N 3.236 121.549 118.600 -0.478 0.000 4.326 209 c HA -0.174 4.397 4.570 0.001 0.000 0.284 209 c C 1.674 175.683 174.090 -0.135 0.000 1.419 209 c CA 1.239 57.386 56.329 -0.303 0.000 1.920 209 c CB -2.302 40.072 42.510 -0.228 0.000 1.306 209 c HN 1.426 nan 8.230 nan 0.000 0.786 210 G N -0.565 108.186 108.800 -0.081 0.000 2.143 210 G HA2 -0.347 3.613 3.960 0.001 0.000 0.248 210 G HA3 -0.347 3.613 3.960 0.001 0.000 0.248 210 G C 0.540 175.399 174.900 -0.069 0.000 0.991 210 G CA 0.481 45.546 45.100 -0.058 0.000 0.689 210 G HN 0.938 nan 8.290 nan 0.000 0.522 211 I N -0.067 120.463 120.570 -0.067 0.000 2.423 211 I HA 0.042 4.213 4.170 0.001 0.000 0.254 211 I C 2.459 178.460 176.117 -0.194 0.000 1.151 211 I CA 2.063 63.273 61.300 -0.150 0.000 1.421 211 I CB 0.011 37.894 38.000 -0.195 0.000 1.079 211 I HN 0.404 nan 8.210 nan 0.000 0.431 212 A N -1.241 121.510 122.820 -0.116 0.000 2.345 212 A HA 0.129 4.450 4.320 0.001 0.000 0.225 212 A C 2.028 179.582 177.584 -0.049 0.000 1.243 212 A CA 0.397 52.378 52.037 -0.092 0.000 0.875 212 A CB -0.183 18.803 19.000 -0.024 0.000 0.929 212 A HN 0.367 nan 8.150 nan 0.000 0.502 213 S N -0.387 115.282 115.700 -0.052 0.000 2.501 213 S HA 0.326 4.796 4.470 0.001 0.000 0.220 213 S C 1.017 175.590 174.600 -0.046 0.000 0.997 213 S CA 0.757 58.934 58.200 -0.038 0.000 0.919 213 S CB 0.246 63.423 63.200 -0.038 0.000 0.778 213 S HN 0.847 nan 8.310 nan 0.000 0.523 214 A N 0.946 123.729 122.820 -0.062 0.000 3.292 214 A HA 0.723 5.043 4.320 0.001 0.000 0.231 214 A C -0.096 177.454 177.584 -0.057 0.000 0.952 214 A CA -0.411 51.586 52.037 -0.066 0.000 1.044 214 A CB 0.034 18.979 19.000 -0.093 0.000 1.236 214 A HN 0.291 nan 8.150 nan 0.000 0.525 215 A N 1.046 123.846 122.820 -0.033 0.000 2.301 215 A HA 0.839 5.160 4.320 0.001 0.000 0.298 215 A C 0.433 178.054 177.584 0.062 0.000 1.185 215 A CA 0.378 52.412 52.037 -0.004 0.000 0.830 215 A CB 0.327 19.311 19.000 -0.027 0.000 1.112 215 A HN 1.743 nan 8.150 nan 0.000 0.508 216 S N 0.935 116.709 115.700 0.124 0.000 2.643 216 S HA 0.867 5.338 4.470 0.001 0.000 0.270 216 S C -0.934 173.835 174.600 0.281 0.000 1.166 216 S CA -0.492 57.806 58.200 0.162 0.000 0.815 216 S CB 1.084 64.377 63.200 0.156 0.000 1.139 216 S HN 1.815 nan 8.310 nan 0.000 0.472 217 Y N -2.467 117.867 120.300 0.058 0.000 2.624 217 Y HA 0.848 5.398 4.550 -0.001 0.000 0.334 217 Y C -3.434 172.165 175.900 -0.502 0.000 1.155 217 Y CA -2.359 55.612 58.100 -0.216 0.000 1.046 217 Y CB 0.703 39.090 38.460 -0.122 0.000 1.316 217 Y HN 0.587 nan 8.280 nan 0.000 0.457 218 P HA 0.182 nan 4.420 nan 0.000 0.282 218 P C -0.669 176.547 177.300 -0.140 0.000 1.249 218 P CA -0.141 62.591 63.100 -0.615 0.000 0.806 218 P CB 1.533 32.811 31.700 -0.704 0.000 0.984 219 T N 2.092 116.585 114.554 -0.103 0.000 2.727 219 T HA 0.343 4.693 4.350 0.001 0.000 0.295 219 T C 0.378 175.069 174.700 -0.015 0.000 0.915 219 T CA 0.062 62.144 62.100 -0.030 0.000 1.066 219 T CB -0.137 68.692 68.868 -0.065 0.000 0.891 219 T HN 0.132 nan 8.240 nan 0.000 0.516 220 V N 0.000 119.918 119.914 0.007 0.000 2.409 220 V HA 0.000 4.120 4.120 0.001 0.000 0.244 220 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 220 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556