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 2vho_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEIL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 Q N 0.112 119.935 119.800 0.038 0.000 2.855 2 Q HA 0.412 4.752 4.340 -0.000 0.000 0.297 2 Q C -0.631 175.386 176.000 0.029 0.000 0.740 2 Q CA -0.735 55.087 55.803 0.032 0.000 1.027 2 Q CB 0.485 29.243 28.738 0.033 0.000 1.482 2 Q HN 0.126 nan 8.270 nan 0.000 0.373 3 K N -0.110 120.302 120.400 0.021 0.000 1.728 3 K HA 0.750 5.070 4.320 -0.000 0.000 0.279 3 K C -0.841 175.751 176.600 -0.013 0.000 0.920 3 K CA -0.919 55.370 56.287 0.003 0.000 0.809 3 K CB 1.256 33.757 32.500 0.001 0.000 2.860 3 K HN 0.016 nan 8.250 nan 0.000 1.027 4 V N 0.691 120.582 119.914 -0.039 0.000 2.901 4 V HA 0.061 4.181 4.120 -0.000 0.000 0.257 4 V C -1.615 174.432 176.094 -0.079 0.000 1.709 4 V CA -0.734 61.547 62.300 -0.033 0.000 0.926 4 V CB 1.625 33.430 31.823 -0.030 0.000 1.291 4 V HN 0.782 nan 8.190 nan 0.000 0.460 5 H N 7.825 126.806 119.070 -0.148 0.000 3.217 5 H HA 0.137 4.693 4.556 -0.000 0.000 0.272 5 H C -1.705 173.509 175.328 -0.190 0.000 0.929 5 H CA -0.040 55.863 56.048 -0.242 0.000 1.425 5 H CB 1.445 31.157 29.762 -0.084 0.000 1.505 5 H HN 0.449 nan 8.280 nan 0.000 0.542 6 P HA -0.212 nan 4.420 nan 0.000 0.215 6 P C 1.062 178.417 177.300 0.091 0.000 1.157 6 P CA 1.193 64.270 63.100 -0.039 0.000 0.874 6 P CB 0.342 32.027 31.700 -0.025 0.000 0.790 7 N N -0.510 118.333 118.700 0.237 0.000 2.084 7 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 7 N C 2.063 177.624 175.510 0.085 0.000 1.030 7 N CA 1.752 54.910 53.050 0.181 0.000 0.849 7 N CB -1.292 37.337 38.487 0.237 0.000 1.012 7 N HN 0.157 nan 8.380 nan 0.000 0.423 8 G N 0.661 109.517 108.800 0.094 0.000 2.462 8 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 8 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 8 G C 1.133 176.031 174.900 -0.003 0.000 1.121 8 G CA 0.237 45.336 45.100 -0.002 0.000 0.758 8 G HN 0.270 nan 8.290 nan 0.000 0.559 9 I N 0.135 120.709 120.570 0.006 0.000 3.864 9 I HA 0.339 4.509 4.170 -0.000 0.000 0.326 9 I C 0.987 177.086 176.117 -0.030 0.000 1.444 9 I CA -0.523 60.767 61.300 -0.016 0.000 1.195 9 I CB -0.114 37.871 38.000 -0.024 0.000 1.124 9 I HN -0.072 nan 8.210 nan 0.000 0.407 10 R N -0.494 119.977 120.500 -0.048 0.000 2.526 10 R HA 0.292 4.632 4.340 -0.000 0.000 0.346 10 R C 1.355 177.553 176.300 -0.170 0.000 0.926 10 R CA 0.089 56.143 56.100 -0.076 0.000 1.147 10 R CB -0.374 29.904 30.300 -0.037 0.000 1.629 10 R HN 0.292 nan 8.270 nan 0.000 0.516 11 L N -0.234 120.861 121.223 -0.214 0.000 2.450 11 L HA 0.005 4.345 4.340 -0.000 0.000 0.224 11 L C 1.852 178.359 176.870 -0.605 0.000 1.149 11 L CA 1.790 56.349 54.840 -0.469 0.000 0.816 11 L CB -0.165 41.706 42.059 -0.314 0.000 0.932 11 L HN 0.203 nan 8.230 nan 0.000 0.449 12 G N -1.449 107.171 108.800 -0.299 0.000 2.848 12 G HA2 0.302 4.262 3.960 -0.000 0.000 0.213 12 G HA3 0.302 4.262 3.960 -0.000 0.000 0.213 12 G C 0.488 175.294 174.900 -0.156 0.000 1.101 12 G CA 0.016 44.988 45.100 -0.215 0.000 0.778 12 G HN 0.048 nan 8.290 nan 0.000 0.536 13 I N 0.739 121.225 120.570 -0.140 0.000 2.775 13 I HA 0.167 4.337 4.170 -0.000 0.000 0.295 13 I C 0.969 177.040 176.117 -0.077 0.000 1.287 13 I CA -0.535 60.713 61.300 -0.087 0.000 1.029 13 I CB 2.013 39.986 38.000 -0.044 0.000 1.282 13 I HN 0.335 nan 8.210 nan 0.000 0.426 14 V N 1.920 121.801 119.914 -0.055 0.000 3.292 14 V HA -0.235 3.885 4.120 -0.000 0.000 0.184 14 V C -0.035 176.029 176.094 -0.050 0.000 0.459 14 V CA 1.212 63.492 62.300 -0.033 0.000 1.088 14 V CB -2.369 29.456 31.823 0.004 0.000 1.239 14 V HN 0.861 nan 8.190 nan 0.000 1.148 15 K N -0.326 120.012 120.400 -0.103 0.000 2.607 15 K HA 0.809 5.129 4.320 -0.000 0.000 0.287 15 K C -3.137 173.347 176.600 -0.194 0.000 0.996 15 K CA -0.892 55.324 56.287 -0.119 0.000 0.876 15 K CB 2.294 34.730 32.500 -0.107 0.000 1.496 15 K HN 0.284 nan 8.250 nan 0.000 0.415 16 P HA 0.427 nan 4.420 nan 0.000 0.304 16 P C -0.706 176.553 177.300 -0.067 0.000 1.381 16 P CA -0.676 62.362 63.100 -0.102 0.000 0.995 16 P CB 0.714 32.419 31.700 0.008 0.000 1.194 17 W N 3.096 124.418 121.300 0.036 0.000 2.489 17 W HA 0.005 4.664 4.660 -0.000 0.000 0.327 17 W C 1.573 178.125 176.519 0.054 0.000 1.436 17 W CA 0.194 57.562 57.345 0.039 0.000 1.315 17 W CB -0.341 29.140 29.460 0.035 0.000 1.373 17 W HN 0.576 nan 8.180 nan 0.000 0.557 18 N N 1.998 120.843 118.700 0.242 0.000 2.573 18 N HA -0.213 4.527 4.740 -0.000 0.000 0.196 18 N C -0.237 175.399 175.510 0.209 0.000 1.064 18 N CA 1.280 54.430 53.050 0.167 0.000 0.922 18 N CB 0.332 38.896 38.487 0.127 0.000 0.947 18 N HN 0.202 nan 8.380 nan 0.000 0.450 19 S N -0.908 114.967 115.700 0.291 0.000 2.550 19 S HA 0.112 4.582 4.470 -0.000 0.000 0.274 19 S C -1.247 173.546 174.600 0.322 0.000 1.110 19 S CA -0.686 57.706 58.200 0.320 0.000 1.013 19 S CB 0.875 64.288 63.200 0.355 0.000 1.152 19 S HN 0.166 nan 8.310 nan 0.000 0.450 20 T N 6.868 121.621 114.554 0.332 0.000 2.772 20 T HA 0.801 5.151 4.350 -0.000 0.000 0.288 20 T C -0.454 174.423 174.700 0.295 0.000 0.994 20 T CA -0.190 62.022 62.100 0.187 0.000 0.951 20 T CB 0.222 69.236 68.868 0.243 0.000 0.933 20 T HN 0.794 nan 8.240 nan 0.000 0.447 21 W N 3.763 125.011 121.300 -0.086 0.000 2.977 21 W HA 0.630 5.290 4.660 -0.000 0.000 0.426 21 W C -2.502 174.021 176.519 0.007 0.000 1.005 21 W CA -1.161 56.161 57.345 -0.038 0.000 1.352 21 W CB 0.378 29.795 29.460 -0.071 0.000 1.403 21 W HN 0.576 nan 8.180 nan 0.000 0.643 22 F N 0.967 120.982 119.950 0.108 0.000 2.668 22 F HA 0.713 5.240 4.527 -0.000 0.000 0.309 22 F C -0.745 175.071 175.800 0.025 0.000 1.117 22 F CA -0.112 57.828 58.000 -0.100 0.000 0.951 22 F CB 1.700 40.705 39.000 0.009 0.000 1.323 22 F HN 0.860 nan 8.300 nan 0.000 0.451 23 A N 2.709 125.160 122.820 -0.615 0.000 2.522 23 A HA 0.466 4.786 4.320 -0.000 0.000 0.291 23 A C -1.953 175.578 177.584 -0.088 0.000 1.039 23 A CA -0.926 51.052 52.037 -0.098 0.000 0.643 23 A CB 1.122 20.091 19.000 -0.052 0.000 1.310 23 A HN 0.785 nan 8.150 nan 0.000 0.436 24 N N 0.676 119.455 118.700 0.131 0.000 2.914 24 N HA 0.443 5.183 4.740 -0.000 0.000 0.304 24 N C 0.235 175.777 175.510 0.054 0.000 1.727 24 N CA 0.454 53.547 53.050 0.071 0.000 0.986 24 N CB 0.699 39.262 38.487 0.128 0.000 1.297 24 N HN 0.758 nan 8.380 nan 0.000 0.490 25 T N -0.885 113.687 114.554 0.030 0.000 13.429 25 T HA -0.398 3.952 4.350 -0.000 0.000 0.419 25 T C 1.421 176.161 174.700 0.066 0.000 1.442 25 T CA 1.664 63.733 62.100 -0.052 0.000 2.357 25 T CB -0.843 67.964 68.868 -0.101 0.000 2.797 25 T HN 0.471 nan 8.240 nan 0.000 0.566 26 K N 1.670 122.105 120.400 0.058 0.000 1.980 26 K HA -0.274 4.046 4.320 -0.000 0.000 0.223 26 K C 2.403 179.064 176.600 0.102 0.000 1.052 26 K CA 2.476 58.802 56.287 0.065 0.000 0.974 26 K CB -0.334 32.198 32.500 0.053 0.000 0.734 26 K HN 0.777 nan 8.250 nan 0.000 0.447 27 E N 0.472 120.744 120.200 0.120 0.000 2.026 27 E HA -0.271 4.079 4.350 -0.000 0.000 0.206 27 E C 2.062 178.776 176.600 0.191 0.000 1.028 27 E CA 1.453 57.932 56.400 0.131 0.000 0.845 27 E CB -1.247 28.530 29.700 0.129 0.000 0.772 27 E HN 0.381 nan 8.360 nan 0.000 0.462 28 F N 2.171 122.164 119.950 0.072 0.000 2.222 28 F HA -0.440 4.087 4.527 -0.000 0.000 0.281 28 F C 2.768 178.635 175.800 0.112 0.000 1.130 28 F CA 3.000 61.049 58.000 0.082 0.000 1.368 28 F CB -1.070 37.884 39.000 -0.077 0.000 0.890 28 F HN 0.244 nan 8.300 nan 0.000 0.524 29 A N -0.061 122.953 122.820 0.322 0.000 1.877 29 A HA -0.385 3.934 4.320 -0.000 0.000 0.218 29 A C 1.854 179.520 177.584 0.136 0.000 1.301 29 A CA 2.716 54.864 52.037 0.186 0.000 0.699 29 A CB -1.529 17.535 19.000 0.107 0.000 0.844 29 A HN 0.614 nan 8.150 nan 0.000 0.464 30 D N -0.538 119.922 120.400 0.100 0.000 2.127 30 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 30 D C 1.755 178.086 176.300 0.051 0.000 1.000 30 D CA 1.661 55.699 54.000 0.063 0.000 0.839 30 D CB -0.713 40.114 40.800 0.046 0.000 0.955 30 D HN 0.515 nan 8.370 nan 0.000 0.446 31 N N 0.042 118.776 118.700 0.058 0.000 2.184 31 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 31 N C 1.552 177.015 175.510 -0.079 0.000 1.011 31 N CA 0.791 53.822 53.050 -0.031 0.000 0.867 31 N CB -0.138 38.360 38.487 0.018 0.000 0.993 31 N HN 0.426 nan 8.380 nan 0.000 0.433 32 L N -2.732 118.562 121.223 0.119 0.000 2.640 32 L HA 0.321 4.660 4.340 -0.000 0.000 0.230 32 L C 1.461 178.404 176.870 0.123 0.000 1.123 32 L CA 0.241 55.184 54.840 0.172 0.000 0.900 32 L CB -0.074 42.210 42.059 0.375 0.000 1.146 32 L HN -0.090 nan 8.230 nan 0.000 0.484 33 D N 1.301 121.752 120.400 0.086 0.000 2.117 33 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 33 D C 1.982 178.348 176.300 0.110 0.000 0.987 33 D CA 1.880 55.932 54.000 0.086 0.000 0.829 33 D CB 0.254 41.090 40.800 0.060 0.000 0.961 33 D HN 0.574 nan 8.370 nan 0.000 0.460 34 S N -0.611 115.112 115.700 0.039 0.000 2.522 34 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 34 S C 0.760 175.362 174.600 0.003 0.000 0.986 34 S CA 0.151 58.356 58.200 0.009 0.000 0.929 34 S CB -0.024 63.142 63.200 -0.057 0.000 0.769 34 S HN -0.005 nan 8.310 nan 0.000 0.529 35 D N 0.555 120.966 120.400 0.018 0.000 2.856 35 D HA 0.360 5.000 4.640 -0.000 0.000 0.242 35 D C -0.131 176.298 176.300 0.215 0.000 1.226 35 D CA 0.017 54.048 54.000 0.051 0.000 0.855 35 D CB -0.179 40.659 40.800 0.063 0.000 1.065 35 D HN 0.514 nan 8.370 nan 0.000 0.462 36 F N -0.455 119.500 119.950 0.009 0.000 2.201 36 F HA -0.009 4.518 4.527 -0.000 0.000 0.383 36 F C 1.080 176.898 175.800 0.029 0.000 0.855 36 F CA -0.135 57.882 58.000 0.028 0.000 0.989 36 F CB 0.254 39.276 39.000 0.036 0.000 1.171 36 F HN -0.279 nan 8.300 nan 0.000 0.591 37 K N 1.554 122.015 120.400 0.102 0.000 2.281 37 K HA -0.031 4.288 4.320 -0.000 0.000 0.203 37 K C 1.877 178.441 176.600 -0.060 0.000 1.046 37 K CA 1.839 58.126 56.287 0.001 0.000 0.938 37 K CB -0.852 31.679 32.500 0.051 0.000 0.737 37 K HN 0.508 nan 8.250 nan 0.000 0.458 38 V N -2.417 117.472 119.914 -0.042 0.000 2.521 38 V HA 0.130 4.250 4.120 -0.000 0.000 0.239 38 V C 2.410 178.496 176.094 -0.013 0.000 1.053 38 V CA 0.368 62.668 62.300 0.000 0.000 1.073 38 V CB -0.477 31.341 31.823 -0.008 0.000 0.746 38 V HN -0.021 nan 8.190 nan 0.000 0.476 39 R N 0.067 120.529 120.500 -0.064 0.000 2.105 39 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 39 R C 2.606 178.811 176.300 -0.158 0.000 1.135 39 R CA 2.074 58.127 56.100 -0.077 0.000 0.967 39 R CB -0.384 29.895 30.300 -0.035 0.000 0.861 39 R HN 0.720 nan 8.270 nan 0.000 0.442 40 Q N -0.357 119.248 119.800 -0.326 0.000 2.167 40 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 40 Q C 1.609 177.520 176.000 -0.147 0.000 0.970 40 Q CA 1.558 57.129 55.803 -0.386 0.000 0.855 40 Q CB -0.158 28.106 28.738 -0.789 0.000 0.911 40 Q HN 0.569 nan 8.270 nan 0.000 0.438 41 Y N -0.062 120.122 120.300 -0.192 0.000 2.314 41 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 41 Y C 1.474 177.320 175.900 -0.090 0.000 1.129 41 Y CA 0.412 58.441 58.100 -0.119 0.000 1.201 41 Y CB 0.191 38.594 38.460 -0.096 0.000 0.999 41 Y HN 0.043 nan 8.280 nan 0.000 0.541 42 L N 1.564 122.686 121.223 -0.169 0.000 2.855 42 L HA -0.010 4.330 4.340 -0.000 0.000 0.257 42 L C 0.026 176.785 176.870 -0.186 0.000 1.206 42 L CA 1.437 56.151 54.840 -0.211 0.000 1.042 42 L CB -1.620 40.385 42.059 -0.090 0.000 1.321 42 L HN 0.446 nan 8.230 nan 0.000 0.417 43 T N -3.867 110.560 114.554 -0.212 0.000 3.502 43 T HA 0.113 4.463 4.350 -0.000 0.000 0.310 43 T C 1.063 175.667 174.700 -0.160 0.000 0.902 43 T CA -0.343 61.666 62.100 -0.151 0.000 0.964 43 T CB 0.355 69.164 68.868 -0.099 0.000 1.200 43 T HN 0.136 nan 8.240 nan 0.000 0.599 44 K N 0.817 121.064 120.400 -0.255 0.000 2.455 44 K HA 0.362 4.682 4.320 -0.000 0.000 0.206 44 K C 1.043 177.465 176.600 -0.297 0.000 1.027 44 K CA 0.091 56.254 56.287 -0.207 0.000 1.113 44 K CB 0.848 33.299 32.500 -0.081 0.000 0.850 44 K HN 0.230 nan 8.250 nan 0.000 0.503 45 E N -0.358 119.634 120.200 -0.346 0.000 2.583 45 E HA 0.097 4.447 4.350 -0.000 0.000 0.204 45 E C -0.086 176.413 176.600 -0.168 0.000 0.860 45 E CA 0.217 56.447 56.400 -0.283 0.000 1.473 45 E CB 0.697 30.149 29.700 -0.413 0.000 1.469 45 E HN -0.027 nan 8.360 nan 0.000 0.788 46 L N 0.941 122.066 121.223 -0.162 0.000 3.062 46 L HA 0.363 4.703 4.340 -0.000 0.000 0.255 46 L C 1.295 178.117 176.870 -0.080 0.000 1.274 46 L CA 0.125 54.902 54.840 -0.105 0.000 1.047 46 L CB 0.064 42.064 42.059 -0.098 0.000 1.402 46 L HN 0.043 nan 8.230 nan 0.000 0.550 47 A N 1.263 124.036 122.820 -0.079 0.000 1.870 47 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 47 A C 1.783 179.342 177.584 -0.042 0.000 1.224 47 A CA 2.107 54.110 52.037 -0.057 0.000 0.650 47 A CB -0.438 18.532 19.000 -0.050 0.000 0.836 47 A HN 0.592 nan 8.150 nan 0.000 0.454 48 K N -0.330 120.048 120.400 -0.038 0.000 3.041 48 K HA 0.598 4.918 4.320 -0.000 0.000 0.243 48 K C 0.826 177.409 176.600 -0.029 0.000 1.167 48 K CA 0.538 56.807 56.287 -0.029 0.000 1.235 48 K CB 0.119 32.605 32.500 -0.024 0.000 1.205 48 K HN 0.271 nan 8.250 nan 0.000 0.448 49 A N 0.669 123.470 122.820 -0.033 0.000 1.984 49 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 49 A C 1.262 178.833 177.584 -0.022 0.000 1.173 49 A CA 0.593 52.612 52.037 -0.030 0.000 0.673 49 A CB -0.050 18.928 19.000 -0.037 0.000 0.830 49 A HN 0.556 nan 8.150 nan 0.000 0.453 50 S N -1.981 113.706 115.700 -0.022 0.000 3.461 50 S HA -0.143 4.327 4.470 -0.000 0.000 0.282 50 S C 0.244 174.836 174.600 -0.012 0.000 1.262 50 S CA 0.443 58.633 58.200 -0.017 0.000 0.853 50 S CB -2.627 60.565 63.200 -0.013 0.000 1.048 50 S HN 1.758 nan 8.310 nan 0.000 0.644 51 V N 0.857 120.761 119.914 -0.016 0.000 3.524 51 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 51 V C 0.839 176.932 176.094 -0.003 0.000 1.130 51 V CA 1.824 64.120 62.300 -0.006 0.000 1.225 51 V CB 1.590 33.401 31.823 -0.019 0.000 1.056 51 V HN 0.802 nan 8.190 nan 0.000 0.495 52 S N 2.225 117.933 115.700 0.014 0.000 3.972 52 S HA 0.382 4.852 4.470 -0.000 0.000 0.190 52 S C 0.547 175.124 174.600 -0.037 0.000 1.204 52 S CA -0.102 58.094 58.200 -0.006 0.000 1.285 52 S CB 0.116 63.324 63.200 0.014 0.000 1.849 52 S HN 0.948 nan 8.310 nan 0.000 0.762 53 R N 0.793 121.231 120.500 -0.104 0.000 2.822 53 R HA 0.527 4.867 4.340 -0.000 0.000 0.277 53 R C -0.713 175.518 176.300 -0.116 0.000 1.102 53 R CA 0.633 56.564 56.100 -0.281 0.000 1.207 53 R CB 0.270 30.058 30.300 -0.853 0.000 1.139 53 R HN 0.603 nan 8.270 nan 0.000 0.557 54 I N 1.583 122.104 120.570 -0.082 0.000 2.672 54 I HA 0.120 4.290 4.170 -0.000 0.000 0.274 54 I C -1.381 174.787 176.117 0.086 0.000 1.349 54 I CA -0.693 60.661 61.300 0.090 0.000 1.149 54 I CB 0.967 39.000 38.000 0.055 0.000 1.435 54 I HN 0.307 nan 8.210 nan 0.000 0.444 55 V N 6.687 126.689 119.914 0.147 0.000 3.403 55 V HA 0.525 4.645 4.120 -0.000 0.000 0.305 55 V C 0.324 176.481 176.094 0.105 0.000 1.060 55 V CA -0.558 61.824 62.300 0.137 0.000 1.053 55 V CB 1.772 33.702 31.823 0.177 0.000 1.198 55 V HN 0.545 nan 8.190 nan 0.000 0.447 56 I N 0.752 121.388 120.570 0.110 0.000 2.603 56 I HA 0.319 4.489 4.170 -0.000 0.000 0.276 56 I C -0.590 175.553 176.117 0.043 0.000 1.133 56 I CA -0.272 61.047 61.300 0.032 0.000 1.070 56 I CB 1.382 39.357 38.000 -0.042 0.000 1.215 56 I HN 0.675 nan 8.210 nan 0.000 0.487 57 E N 4.753 124.980 120.200 0.046 0.000 2.345 57 E HA 0.569 4.919 4.350 -0.000 0.000 0.259 57 E C -0.433 176.155 176.600 -0.021 0.000 1.117 57 E CA -0.411 56.031 56.400 0.071 0.000 0.913 57 E CB 0.942 30.688 29.700 0.075 0.000 1.057 57 E HN 0.342 nan 8.360 nan 0.000 0.432 58 R N 1.462 121.983 120.500 0.034 0.000 3.090 58 R HA 0.105 4.445 4.340 -0.000 0.000 0.279 58 R C -2.173 174.167 176.300 0.067 0.000 1.462 58 R CA -0.797 55.290 56.100 -0.022 0.000 1.044 58 R CB 0.975 31.165 30.300 -0.184 0.000 1.365 58 R HN 0.437 nan 8.270 nan 0.000 0.399 59 P HA -0.089 nan 4.420 nan 0.000 0.215 59 P C -0.246 177.085 177.300 0.051 0.000 1.157 59 P CA 0.974 64.101 63.100 0.046 0.000 0.868 59 P CB 0.425 32.137 31.700 0.021 0.000 0.788 60 A N -1.575 121.264 122.820 0.033 0.000 2.158 60 A HA 0.297 4.617 4.320 -0.000 0.000 0.289 60 A C -0.211 177.379 177.584 0.011 0.000 0.995 60 A CA -0.696 51.365 52.037 0.039 0.000 0.915 60 A CB 0.008 19.031 19.000 0.039 0.000 1.002 60 A HN -0.075 nan 8.150 nan 0.000 0.343 61 K N 0.005 120.405 120.400 0.000 0.000 3.010 61 K HA -0.184 4.136 4.320 -0.000 0.000 0.255 61 K C 0.112 176.694 176.600 -0.030 0.000 0.929 61 K CA 1.708 57.982 56.287 -0.020 0.000 0.687 61 K CB -1.970 30.527 32.500 -0.006 0.000 1.304 61 K HN 1.876 nan 8.250 nan 0.000 0.479 62 S N -0.620 115.056 115.700 -0.040 0.000 2.571 62 S HA 0.495 4.965 4.470 -0.000 0.000 0.238 62 S C 0.288 174.853 174.600 -0.058 0.000 1.153 62 S CA -1.167 57.010 58.200 -0.038 0.000 1.141 62 S CB 0.414 63.602 63.200 -0.019 0.000 1.133 62 S HN 0.270 nan 8.310 nan 0.000 0.464 63 I N 0.714 121.239 120.570 -0.075 0.000 2.692 63 I HA 0.487 4.657 4.170 -0.000 0.000 0.284 63 I C 1.192 177.274 176.117 -0.059 0.000 1.159 63 I CA -0.649 60.595 61.300 -0.093 0.000 1.423 63 I CB 0.499 38.441 38.000 -0.096 0.000 1.380 63 I HN 0.570 nan 8.210 nan 0.000 0.580 64 R N 3.775 124.241 120.500 -0.058 0.000 2.207 64 R HA 0.336 4.676 4.340 -0.000 0.000 0.184 64 R C -0.184 176.102 176.300 -0.023 0.000 1.280 64 R CA 0.627 56.710 56.100 -0.028 0.000 1.166 64 R CB -0.005 30.290 30.300 -0.008 0.000 1.116 64 R HN 0.539 nan 8.270 nan 0.000 0.494 65 V N 2.323 122.224 119.914 -0.022 0.000 5.198 65 V HA -0.229 3.891 4.120 -0.000 0.000 0.348 65 V C -0.478 175.623 176.094 0.013 0.000 0.661 65 V CA 1.031 63.325 62.300 -0.009 0.000 1.358 65 V CB -2.117 29.691 31.823 -0.026 0.000 1.628 65 V HN 0.546 nan 8.190 nan 0.000 0.466 66 T N 5.248 119.826 114.554 0.039 0.000 2.802 66 T HA 0.627 4.977 4.350 -0.000 0.000 0.305 66 T C 0.254 174.993 174.700 0.065 0.000 1.053 66 T CA 0.041 62.164 62.100 0.039 0.000 1.058 66 T CB 0.967 69.875 68.868 0.067 0.000 0.988 66 T HN 0.518 nan 8.240 nan 0.000 0.539 67 I N 0.733 121.317 120.570 0.023 0.000 2.865 67 I HA 0.397 4.567 4.170 -0.000 0.000 0.302 67 I C -0.359 175.757 176.117 -0.001 0.000 1.140 67 I CA -0.891 60.448 61.300 0.065 0.000 1.021 67 I CB 2.301 40.311 38.000 0.016 0.000 1.233 67 I HN 0.577 nan 8.210 nan 0.000 0.427 68 H N 1.685 120.750 119.070 -0.007 0.000 2.690 68 H HA 0.588 5.144 4.556 -0.000 0.000 0.368 68 H C -0.994 174.325 175.328 -0.015 0.000 1.150 68 H CA -0.475 55.569 56.048 -0.007 0.000 1.174 68 H CB 2.968 32.728 29.762 -0.002 0.000 1.684 68 H HN 0.527 nan 8.280 nan 0.000 0.538 69 T N -0.089 114.515 114.554 0.083 0.000 2.886 69 T HA 0.442 4.792 4.350 -0.000 0.000 0.330 69 T C -0.271 174.444 174.700 0.024 0.000 1.488 69 T CA 0.156 62.279 62.100 0.039 0.000 1.054 69 T CB 1.347 70.220 68.868 0.009 0.000 1.348 69 T HN 0.663 nan 8.240 nan 0.000 0.489 70 A N 2.322 125.150 122.820 0.014 0.000 2.303 70 A HA 0.464 4.784 4.320 -0.000 0.000 0.217 70 A C 1.113 178.696 177.584 -0.002 0.000 1.205 70 A CA 0.193 52.234 52.037 0.006 0.000 0.875 70 A CB 0.019 19.021 19.000 0.004 0.000 0.910 70 A HN 0.464 nan 8.150 nan 0.000 0.501 71 R N 0.324 120.821 120.500 -0.005 0.000 2.748 71 R HA 0.363 4.703 4.340 -0.000 0.000 0.283 71 R C -2.636 173.656 176.300 -0.013 0.000 1.507 71 R CA -1.956 54.139 56.100 -0.010 0.000 1.666 71 R CB 0.205 30.498 30.300 -0.012 0.000 1.237 71 R HN 0.070 nan 8.270 nan 0.000 0.633 72 P HA 0.045 nan 4.420 nan 0.000 0.226 72 P C 1.040 178.329 177.300 -0.018 0.000 1.153 72 P CA 0.851 63.940 63.100 -0.018 0.000 0.777 72 P CB 0.377 32.065 31.700 -0.021 0.000 0.794 73 G N 0.978 109.769 108.800 -0.015 0.000 2.701 73 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 73 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 73 G C 1.349 176.239 174.900 -0.016 0.000 1.297 73 G CA 0.479 45.571 45.100 -0.014 0.000 0.807 73 G HN 0.315 nan 8.290 nan 0.000 0.608 74 I N 0.819 121.379 120.570 -0.016 0.000 3.164 74 I HA -0.056 4.114 4.170 -0.000 0.000 0.278 74 I C 2.296 178.400 176.117 -0.021 0.000 1.320 74 I CA -0.043 61.247 61.300 -0.018 0.000 1.422 74 I CB 0.093 38.082 38.000 -0.018 0.000 1.066 74 I HN 0.053 nan 8.210 nan 0.000 0.503 75 V N 1.061 120.962 119.914 -0.021 0.000 2.231 75 V HA -0.240 3.880 4.120 -0.000 0.000 0.240 75 V C 2.093 178.174 176.094 -0.022 0.000 1.039 75 V CA 1.532 63.818 62.300 -0.024 0.000 0.998 75 V CB -0.330 31.479 31.823 -0.024 0.000 0.639 75 V HN 0.310 nan 8.190 nan 0.000 0.451 76 I N 0.431 120.990 120.570 -0.019 0.000 3.083 76 I HA 0.064 4.234 4.170 -0.000 0.000 0.273 76 I C 1.666 177.774 176.117 -0.015 0.000 1.297 76 I CA 1.236 62.526 61.300 -0.017 0.000 1.452 76 I CB -2.418 35.572 38.000 -0.016 0.000 1.078 76 I HN 0.492 nan 8.210 nan 0.000 0.484 77 G N 2.679 111.470 108.800 -0.016 0.000 2.594 77 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.297 77 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.297 77 G C 0.371 175.263 174.900 -0.012 0.000 1.273 77 G CA 0.478 45.570 45.100 -0.014 0.000 0.974 77 G HN 0.610 nan 8.290 nan 0.000 0.552 78 K N 0.705 121.098 120.400 -0.010 0.000 2.150 78 K HA 0.517 4.837 4.320 -0.000 0.000 0.261 78 K C 0.957 177.552 176.600 -0.008 0.000 1.127 78 K CA 0.084 56.365 56.287 -0.009 0.000 0.989 78 K CB 1.043 33.538 32.500 -0.008 0.000 1.475 78 K HN 0.549 nan 8.250 nan 0.000 0.391 79 K N 1.177 121.571 120.400 -0.009 0.000 8.070 79 K HA -0.214 4.106 4.320 -0.000 0.000 0.487 79 K C 0.945 177.540 176.600 -0.009 0.000 0.363 79 K CA 2.346 58.628 56.287 -0.008 0.000 1.957 79 K CB -1.748 30.748 32.500 -0.007 0.000 0.676 79 K HN 0.827 nan 8.250 nan 0.000 0.908 80 G N 0.534 109.330 108.800 -0.008 0.000 4.765 80 G HA2 0.265 4.225 3.960 -0.000 0.000 0.276 80 G HA3 0.265 4.225 3.960 -0.000 0.000 0.276 80 G C 0.676 175.571 174.900 -0.007 0.000 0.986 80 G CA 0.747 45.843 45.100 -0.008 0.000 0.755 80 G HN 0.248 nan 8.290 nan 0.000 0.391 81 E N 1.447 121.642 120.200 -0.008 0.000 2.002 81 E HA -0.174 4.176 4.350 -0.000 0.000 0.213 81 E C 1.623 178.219 176.600 -0.006 0.000 1.024 81 E CA 2.197 58.593 56.400 -0.007 0.000 0.876 81 E CB 0.010 29.705 29.700 -0.009 0.000 0.799 81 E HN 0.168 nan 8.360 nan 0.000 0.497 82 D N -0.730 119.664 120.400 -0.010 0.000 2.194 82 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 82 D C 2.031 178.327 176.300 -0.007 0.000 0.964 82 D CA 0.739 54.733 54.000 -0.010 0.000 0.846 82 D CB -0.260 40.528 40.800 -0.021 0.000 0.962 82 D HN 0.092 nan 8.370 nan 0.000 0.490 83 V N 0.986 120.895 119.914 -0.009 0.000 2.660 83 V HA -0.244 3.876 4.120 -0.000 0.000 0.257 83 V C 2.302 178.394 176.094 -0.003 0.000 1.088 83 V CA 1.701 63.996 62.300 -0.008 0.000 1.106 83 V CB -0.284 31.533 31.823 -0.011 0.000 0.686 83 V HN 0.241 nan 8.190 nan 0.000 0.481 84 E N -0.065 120.134 120.200 -0.001 0.000 2.033 84 E HA -0.199 4.151 4.350 -0.000 0.000 0.189 84 E C 2.336 178.941 176.600 0.008 0.000 0.979 84 E CA 0.970 57.370 56.400 0.001 0.000 0.802 84 E CB -0.098 29.601 29.700 -0.000 0.000 0.763 84 E HN 0.491 nan 8.360 nan 0.000 0.449 85 K N 0.345 120.754 120.400 0.014 0.000 2.020 85 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 85 K C 2.235 178.863 176.600 0.046 0.000 1.050 85 K CA 1.900 58.206 56.287 0.031 0.000 0.929 85 K CB -0.223 32.301 32.500 0.040 0.000 0.714 85 K HN 0.148 nan 8.250 nan 0.000 0.443 86 L N 0.007 121.256 121.223 0.042 0.000 2.012 86 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 86 L C 2.493 179.382 176.870 0.032 0.000 1.073 86 L CA 1.331 56.202 54.840 0.052 0.000 0.748 86 L CB -0.467 41.605 42.059 0.023 0.000 0.891 86 L HN 0.140 nan 8.230 nan 0.000 0.431 87 R N 0.141 120.649 120.500 0.013 0.000 2.328 87 R HA -0.067 4.273 4.340 -0.000 0.000 0.206 87 R C 1.742 178.042 176.300 -0.001 0.000 0.990 87 R CA 0.376 56.478 56.100 0.002 0.000 1.085 87 R CB 0.162 30.460 30.300 -0.003 0.000 0.998 87 R HN 0.168 nan 8.270 nan 0.000 0.484 88 K N -0.726 119.676 120.400 0.004 0.000 2.485 88 K HA 0.077 4.397 4.320 -0.000 0.000 0.200 88 K C 1.420 178.012 176.600 -0.014 0.000 1.352 88 K CA 0.566 56.849 56.287 -0.006 0.000 0.953 88 K CB 0.283 32.781 32.500 -0.004 0.000 1.387 88 K HN 0.051 nan 8.250 nan 0.000 0.512 89 V N 3.024 122.935 119.914 -0.005 0.000 3.026 89 V HA -0.133 3.987 4.120 -0.000 0.000 0.265 89 V C 2.098 178.164 176.094 -0.047 0.000 1.121 89 V CA 1.454 63.731 62.300 -0.038 0.000 1.142 89 V CB -0.878 30.919 31.823 -0.043 0.000 0.730 89 V HN 0.192 nan 8.190 nan 0.000 0.503 90 V N -1.548 118.353 119.914 -0.021 0.000 3.488 90 V HA 0.111 4.231 4.120 -0.000 0.000 0.273 90 V C 1.938 178.007 176.094 -0.042 0.000 1.209 90 V CA 0.902 63.185 62.300 -0.030 0.000 1.179 90 V CB -1.517 30.293 31.823 -0.022 0.000 0.842 90 V HN 0.355 nan 8.190 nan 0.000 0.515 91 A N 1.489 124.283 122.820 -0.042 0.000 2.010 91 A HA -0.120 4.200 4.320 -0.000 0.000 0.204 91 A C 1.832 179.389 177.584 -0.046 0.000 1.364 91 A CA 1.374 53.386 52.037 -0.041 0.000 0.622 91 A CB -1.097 17.881 19.000 -0.037 0.000 0.983 91 A HN 0.475 nan 8.150 nan 0.000 0.491 92 D N -0.760 119.611 120.400 -0.049 0.000 2.390 92 D HA -0.007 4.633 4.640 -0.000 0.000 0.235 92 D C 1.073 177.341 176.300 -0.054 0.000 1.040 92 D CA 0.302 54.273 54.000 -0.047 0.000 0.923 92 D CB -0.227 40.545 40.800 -0.045 0.000 0.886 92 D HN 0.356 nan 8.370 nan 0.000 0.532 93 I N -1.071 119.461 120.570 -0.063 0.000 3.968 93 I HA 0.177 4.347 4.170 -0.000 0.000 0.328 93 I C 1.027 177.109 176.117 -0.059 0.000 1.290 93 I CA 0.246 61.506 61.300 -0.066 0.000 1.163 93 I CB 0.302 38.250 38.000 -0.087 0.000 1.024 93 I HN 0.042 nan 8.210 nan 0.000 0.413 94 A N -0.774 122.010 122.820 -0.060 0.000 2.716 94 A HA 0.442 4.762 4.320 -0.000 0.000 0.252 94 A C 1.413 178.958 177.584 -0.066 0.000 1.144 94 A CA 0.499 52.492 52.037 -0.072 0.000 0.995 94 A CB 0.015 18.966 19.000 -0.082 0.000 1.252 94 A HN 0.447 nan 8.150 nan 0.000 0.593 95 G N -0.566 108.203 108.800 -0.051 0.000 2.270 95 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.268 95 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.268 95 G C 0.604 175.481 174.900 -0.038 0.000 0.982 95 G CA 1.319 46.395 45.100 -0.041 0.000 0.628 95 G HN 1.967 nan 8.290 nan 0.000 0.544 96 V N -3.983 115.904 119.914 -0.044 0.000 3.181 96 V HA 0.871 4.991 4.120 -0.000 0.000 0.308 96 V C -2.465 173.606 176.094 -0.037 0.000 1.214 96 V CA -2.147 60.130 62.300 -0.038 0.000 1.053 96 V CB 1.787 33.585 31.823 -0.041 0.000 1.069 96 V HN 0.115 nan 8.190 nan 0.000 0.441 97 P HA 0.470 nan 4.420 nan 0.000 0.268 97 P C -0.616 176.666 177.300 -0.030 0.000 1.205 97 P CA 0.396 63.480 63.100 -0.027 0.000 0.771 97 P CB 1.180 32.867 31.700 -0.021 0.000 0.858 98 A N 2.508 125.312 122.820 -0.027 0.000 2.435 98 A HA 0.576 4.896 4.320 -0.000 0.000 0.304 98 A C -0.260 177.312 177.584 -0.020 0.000 1.064 98 A CA -0.442 51.578 52.037 -0.028 0.000 0.727 98 A CB 1.628 20.608 19.000 -0.033 0.000 1.284 98 A HN 0.425 nan 8.150 nan 0.000 0.415 99 Q N -0.121 119.668 119.800 -0.019 0.000 2.926 99 Q HA 0.826 5.166 4.340 -0.000 0.000 0.186 99 Q C -0.636 175.355 176.000 -0.014 0.000 1.066 99 Q CA -0.323 55.471 55.803 -0.015 0.000 0.821 99 Q CB 1.318 30.048 28.738 -0.013 0.000 2.959 99 Q HN 0.911 nan 8.270 nan 0.000 0.406 100 I N 0.102 120.664 120.570 -0.014 0.000 2.661 100 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 100 I C -2.023 174.082 176.117 -0.020 0.000 1.734 100 I CA -0.432 60.859 61.300 -0.014 0.000 1.018 100 I CB 1.274 39.266 38.000 -0.012 0.000 1.532 100 I HN 0.490 nan 8.210 nan 0.000 0.488 101 N N 6.425 125.109 118.700 -0.026 0.000 2.483 101 N HA 0.755 5.495 4.740 -0.000 0.000 0.285 101 N C -1.053 174.419 175.510 -0.064 0.000 1.210 101 N CA -0.332 52.691 53.050 -0.045 0.000 0.931 101 N CB 2.248 40.703 38.487 -0.052 0.000 1.220 101 N HN 0.657 nan 8.380 nan 0.000 0.542 102 I N -2.817 117.702 120.570 -0.085 0.000 2.828 102 I HA 0.811 4.981 4.170 -0.000 0.000 0.302 102 I C -1.117 174.902 176.117 -0.163 0.000 1.101 102 I CA -1.177 60.058 61.300 -0.108 0.000 1.031 102 I CB 2.307 40.269 38.000 -0.063 0.000 1.231 102 I HN 0.391 nan 8.210 nan 0.000 0.427 103 A N 3.765 126.454 122.820 -0.219 0.000 2.277 103 A HA 0.331 4.651 4.320 -0.000 0.000 0.318 103 A C -0.035 177.496 177.584 -0.088 0.000 1.339 103 A CA -0.491 51.403 52.037 -0.237 0.000 0.875 103 A CB 0.516 19.180 19.000 -0.559 0.000 1.158 103 A HN 0.846 nan 8.150 nan 0.000 0.514 104 E N 3.530 123.695 120.200 -0.058 0.000 1.954 104 E HA 0.177 4.527 4.350 -0.000 0.000 0.272 104 E C -0.475 176.123 176.600 -0.004 0.000 1.170 104 E CA -0.163 56.222 56.400 -0.024 0.000 1.101 104 E CB -0.178 29.509 29.700 -0.022 0.000 1.076 104 E HN 0.469 nan 8.360 nan 0.000 0.449 105 V N 5.210 125.134 119.914 0.018 0.000 2.694 105 V HA -0.078 4.042 4.120 -0.000 0.000 0.306 105 V C 0.909 177.016 176.094 0.022 0.000 1.054 105 V CA 0.375 62.701 62.300 0.043 0.000 1.161 105 V CB 0.439 32.302 31.823 0.066 0.000 0.916 105 V HN 0.565 nan 8.190 nan 0.000 0.490 106 R N 4.884 125.396 120.500 0.020 0.000 2.229 106 R HA 0.370 4.710 4.340 -0.000 0.000 0.328 106 R C -0.458 175.846 176.300 0.007 0.000 1.009 106 R CA -0.636 55.470 56.100 0.010 0.000 0.864 106 R CB 0.223 30.527 30.300 0.006 0.000 1.085 106 R HN 0.771 nan 8.270 nan 0.000 0.453 107 K N 3.057 123.459 120.400 0.004 0.000 6.228 107 K HA -0.087 4.233 4.320 -0.000 0.000 0.581 107 K C -2.277 174.324 176.600 0.002 0.000 1.437 107 K CA 0.141 56.429 56.287 0.002 0.000 1.549 107 K CB -0.288 32.213 32.500 0.001 0.000 1.807 107 K HN 0.521 nan 8.250 nan 0.000 0.358 108 P HA -0.034 nan 4.420 nan 0.000 0.258 108 P C 0.178 177.475 177.300 -0.004 0.000 1.319 108 P CA 0.559 63.657 63.100 -0.002 0.000 0.785 108 P CB 0.340 32.038 31.700 -0.003 0.000 1.252 109 E N -0.518 119.681 120.200 -0.001 0.000 2.276 109 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 109 E C 0.687 177.289 176.600 0.004 0.000 0.983 109 E CA 0.566 56.967 56.400 0.001 0.000 0.861 109 E CB -0.021 29.681 29.700 0.003 0.000 0.817 109 E HN 0.244 nan 8.360 nan 0.000 0.485 110 L N 1.087 122.311 121.223 0.003 0.000 3.096 110 L HA 0.417 4.757 4.340 -0.000 0.000 0.247 110 L C -0.548 176.321 176.870 -0.002 0.000 1.321 110 L CA -0.473 54.370 54.840 0.005 0.000 1.044 110 L CB 0.147 42.207 42.059 0.002 0.000 1.434 110 L HN -0.082 nan 8.230 nan 0.000 0.533 111 D N -0.272 120.123 120.400 -0.009 0.000 2.787 111 D HA 0.586 5.226 4.640 -0.000 0.000 0.246 111 D C 0.609 176.883 176.300 -0.043 0.000 1.150 111 D CA -0.146 53.841 54.000 -0.022 0.000 0.864 111 D CB 2.168 42.958 40.800 -0.017 0.000 1.481 111 D HN 0.099 nan 8.370 nan 0.000 0.509 112 A N 3.870 126.652 122.820 -0.064 0.000 1.848 112 A HA -0.115 4.205 4.320 -0.000 0.000 0.211 112 A C 1.838 179.352 177.584 -0.115 0.000 1.225 112 A CA 1.821 53.790 52.037 -0.113 0.000 0.637 112 A CB -0.724 18.190 19.000 -0.142 0.000 0.867 112 A HN 0.619 nan 8.150 nan 0.000 0.463 113 K N -0.248 120.086 120.400 -0.109 0.000 2.097 113 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 113 K C 1.859 178.414 176.600 -0.074 0.000 1.052 113 K CA 1.994 58.224 56.287 -0.097 0.000 0.932 113 K CB -0.766 31.690 32.500 -0.074 0.000 0.716 113 K HN 0.480 nan 8.250 nan 0.000 0.455 114 L N -0.261 120.929 121.223 -0.055 0.000 1.955 114 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 114 L C 2.231 179.075 176.870 -0.043 0.000 1.072 114 L CA 1.844 56.660 54.840 -0.040 0.000 0.755 114 L CB -0.582 41.461 42.059 -0.026 0.000 0.888 114 L HN 0.082 nan 8.230 nan 0.000 0.432 115 V N -0.126 119.761 119.914 -0.045 0.000 2.688 115 V HA -0.267 3.853 4.120 -0.000 0.000 0.256 115 V C 2.472 178.534 176.094 -0.053 0.000 1.084 115 V CA 1.409 63.685 62.300 -0.039 0.000 1.103 115 V CB -1.113 30.692 31.823 -0.029 0.000 0.688 115 V HN 0.490 nan 8.190 nan 0.000 0.480 116 A N 0.411 123.184 122.820 -0.079 0.000 1.819 116 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 116 A C 2.030 179.572 177.584 -0.070 0.000 1.226 116 A CA 1.670 53.648 52.037 -0.098 0.000 0.608 116 A CB -0.920 17.992 19.000 -0.145 0.000 0.877 116 A HN 0.434 nan 8.150 nan 0.000 0.452 117 D N -0.119 120.244 120.400 -0.063 0.000 2.280 117 D HA -0.141 4.499 4.640 -0.000 0.000 0.206 117 D C 2.346 178.628 176.300 -0.029 0.000 0.988 117 D CA 1.693 55.668 54.000 -0.042 0.000 0.886 117 D CB -0.125 40.654 40.800 -0.035 0.000 0.914 117 D HN 0.569 nan 8.370 nan 0.000 0.473 118 S N -0.428 115.254 115.700 -0.031 0.000 2.404 118 S HA -0.048 4.422 4.470 -0.000 0.000 0.223 118 S C 1.882 176.472 174.600 -0.016 0.000 1.040 118 S CA -0.055 58.133 58.200 -0.021 0.000 0.957 118 S CB -0.211 62.977 63.200 -0.020 0.000 0.826 118 S HN 0.095 nan 8.310 nan 0.000 0.491 119 I N 3.398 123.956 120.570 -0.019 0.000 3.001 119 I HA -0.013 4.157 4.170 -0.000 0.000 0.268 119 I C 2.159 178.274 176.117 -0.003 0.000 1.267 119 I CA 1.191 62.487 61.300 -0.008 0.000 1.472 119 I CB -0.472 37.524 38.000 -0.007 0.000 1.089 119 I HN 0.635 nan 8.210 nan 0.000 0.468 120 T N -3.951 110.592 114.554 -0.017 0.000 3.051 120 T HA -0.006 4.344 4.350 -0.000 0.000 0.255 120 T C 2.011 176.708 174.700 -0.005 0.000 1.085 120 T CA 0.897 62.986 62.100 -0.018 0.000 1.109 120 T CB -0.347 68.496 68.868 -0.042 0.000 0.921 120 T HN 0.219 nan 8.240 nan 0.000 0.488 121 S N 1.154 116.851 115.700 -0.005 0.000 2.368 121 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 121 S C 2.265 176.867 174.600 0.003 0.000 1.029 121 S CA 1.062 59.262 58.200 -0.000 0.000 0.988 121 S CB -0.461 62.736 63.200 -0.005 0.000 0.838 121 S HN 0.570 nan 8.310 nan 0.000 0.462 122 Q N -0.195 119.608 119.800 0.005 0.000 2.167 122 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 122 Q C 1.996 178.009 176.000 0.021 0.000 0.970 122 Q CA 1.109 56.918 55.803 0.010 0.000 0.855 122 Q CB -0.091 28.653 28.738 0.009 0.000 0.911 122 Q HN 0.546 nan 8.270 nan 0.000 0.438 123 L N -0.158 121.081 121.223 0.025 0.000 2.341 123 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 123 L C 1.880 178.758 176.870 0.014 0.000 1.115 123 L CA 0.554 55.413 54.840 0.033 0.000 0.820 123 L CB -0.046 42.034 42.059 0.035 0.000 0.944 123 L HN 0.176 nan 8.230 nan 0.000 0.452 124 E N 0.157 120.363 120.200 0.010 0.000 2.158 124 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 124 E C 1.675 178.278 176.600 0.005 0.000 0.982 124 E CA 0.396 56.801 56.400 0.010 0.000 0.823 124 E CB 0.211 29.922 29.700 0.017 0.000 0.766 124 E HN 0.163 nan 8.360 nan 0.000 0.468 125 R N 0.937 121.441 120.500 0.006 0.000 2.335 125 R HA 0.035 4.375 4.340 -0.000 0.000 0.223 125 R C -0.574 175.730 176.300 0.007 0.000 0.940 125 R CA 0.110 56.212 56.100 0.004 0.000 1.086 125 R CB -0.032 30.270 30.300 0.003 0.000 1.073 125 R HN -0.043 nan 8.270 nan 0.000 0.504 126 R N -0.764 119.742 120.500 0.011 0.000 3.084 126 R HA -0.117 4.223 4.340 -0.000 0.000 0.258 126 R C -0.966 175.350 176.300 0.027 0.000 0.914 126 R CA 0.968 57.078 56.100 0.016 0.000 0.646 126 R CB -2.847 27.456 30.300 0.006 0.000 1.330 126 R HN 0.205 nan 8.270 nan 0.000 0.465 127 V N -1.754 118.185 119.914 0.041 0.000 2.588 127 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 127 V C 0.981 177.121 176.094 0.075 0.000 1.042 127 V CA -1.379 60.945 62.300 0.040 0.000 0.877 127 V CB 2.165 34.001 31.823 0.020 0.000 0.996 127 V HN 0.324 nan 8.190 nan 0.000 0.425 128 M N 5.974 125.607 119.600 0.055 0.000 2.620 128 M HA 0.102 4.582 4.480 -0.000 0.000 0.378 128 M C 1.050 177.344 176.300 -0.009 0.000 1.764 128 M CA 0.379 55.714 55.300 0.058 0.000 1.103 128 M CB -0.436 32.133 32.600 -0.051 0.000 2.145 128 M HN 0.940 nan 8.290 nan 0.000 0.473 129 F N 2.185 122.140 119.950 0.008 0.000 2.082 129 F HA -0.325 4.202 4.527 -0.000 0.000 0.298 129 F C 2.147 177.938 175.800 -0.015 0.000 1.091 129 F CA 2.048 60.049 58.000 0.003 0.000 1.230 129 F CB -0.990 38.024 39.000 0.023 0.000 0.983 129 F HN 0.562 nan 8.300 nan 0.000 0.485 130 R N 0.742 120.641 120.500 -1.001 0.000 2.132 130 R HA -0.233 4.107 4.340 -0.000 0.000 0.233 130 R C 2.526 178.623 176.300 -0.338 0.000 1.125 130 R CA 2.225 57.944 56.100 -0.635 0.000 0.914 130 R CB -0.596 29.308 30.300 -0.660 0.000 0.845 130 R HN 0.340 nan 8.270 nan 0.000 0.431 131 R N 0.150 120.488 120.500 -0.269 0.000 2.168 131 R HA -0.259 4.081 4.340 -0.000 0.000 0.242 131 R C 1.994 178.214 176.300 -0.133 0.000 1.123 131 R CA 2.057 58.060 56.100 -0.162 0.000 0.928 131 R CB -0.685 29.549 30.300 -0.110 0.000 0.873 131 R HN 0.455 nan 8.270 nan 0.000 0.434 132 A N 0.363 123.124 122.820 -0.097 0.000 3.344 132 A HA -0.132 4.188 4.320 -0.000 0.000 0.147 132 A C 1.644 179.179 177.584 -0.082 0.000 1.021 132 A CA 1.051 53.052 52.037 -0.060 0.000 1.079 132 A CB -0.803 18.189 19.000 -0.013 0.000 0.957 132 A HN 0.520 nan 8.150 nan 0.000 0.543 133 M N -1.848 117.731 119.600 -0.034 0.000 5.661 133 M HA -0.464 4.016 4.480 -0.000 0.000 0.288 133 M C 1.897 178.143 176.300 -0.090 0.000 0.433 133 M CA 2.924 58.205 55.300 -0.033 0.000 1.080 133 M CB -1.163 31.434 32.600 -0.004 0.000 1.297 133 M HN 0.716 nan 8.290 nan 0.000 0.513 134 K N -0.465 119.804 120.400 -0.220 0.000 1.987 134 K HA -0.294 4.026 4.320 -0.000 0.000 0.232 134 K C 1.744 178.270 176.600 -0.123 0.000 1.003 134 K CA 2.562 58.686 56.287 -0.272 0.000 1.066 134 K CB -0.537 31.675 32.500 -0.481 0.000 0.718 134 K HN 0.522 nan 8.250 nan 0.000 0.477 135 R N 0.086 120.516 120.500 -0.117 0.000 2.113 135 R HA -0.186 4.154 4.340 -0.000 0.000 0.244 135 R C 2.008 178.283 176.300 -0.042 0.000 1.142 135 R CA 1.779 57.842 56.100 -0.062 0.000 0.953 135 R CB -0.567 29.697 30.300 -0.060 0.000 0.860 135 R HN 0.490 nan 8.270 nan 0.000 0.438 136 A N -0.309 122.482 122.820 -0.047 0.000 2.285 136 A HA -0.052 4.267 4.320 -0.000 0.000 0.214 136 A C 1.423 178.997 177.584 -0.018 0.000 1.188 136 A CA 1.509 53.529 52.037 -0.028 0.000 0.707 136 A CB 0.113 19.097 19.000 -0.026 0.000 0.771 136 A HN 0.304 nan 8.150 nan 0.000 0.488 137 V N -2.361 117.544 119.914 -0.016 0.000 3.157 137 V HA -0.007 4.113 4.120 -0.000 0.000 0.253 137 V C 1.913 178.014 176.094 0.011 0.000 1.637 137 V CA 0.477 62.778 62.300 0.001 0.000 1.058 137 V CB -0.153 31.677 31.823 0.011 0.000 0.917 137 V HN 0.569 nan 8.190 nan 0.000 0.417 138 Q N 1.710 121.513 119.800 0.004 0.000 2.368 138 Q HA -0.242 4.098 4.340 -0.000 0.000 0.210 138 Q C 1.495 177.506 176.000 0.018 0.000 0.982 138 Q CA 2.003 57.817 55.803 0.018 0.000 0.884 138 Q CB -0.309 28.433 28.738 0.007 0.000 0.933 138 Q HN 0.766 nan 8.270 nan 0.000 0.460 139 N N 0.961 119.666 118.700 0.008 0.000 2.094 139 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 139 N C 1.798 177.318 175.510 0.015 0.000 1.023 139 N CA 2.000 55.055 53.050 0.008 0.000 0.857 139 N CB -0.476 38.013 38.487 0.002 0.000 1.013 139 N HN 0.397 nan 8.380 nan 0.000 0.426 140 A N 0.563 123.395 122.820 0.019 0.000 1.940 140 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 140 A C 2.221 179.822 177.584 0.030 0.000 1.190 140 A CA 1.969 54.021 52.037 0.024 0.000 0.647 140 A CB -0.699 18.321 19.000 0.034 0.000 0.821 140 A HN 0.291 nan 8.150 nan 0.000 0.457 141 M N -0.856 118.767 119.600 0.039 0.000 2.067 141 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 141 M C 2.199 178.518 176.300 0.031 0.000 1.069 141 M CA 2.216 57.542 55.300 0.043 0.000 1.117 141 M CB -0.318 32.314 32.600 0.053 0.000 1.334 141 M HN 0.493 nan 8.290 nan 0.000 0.407 142 R N -0.218 120.297 120.500 0.025 0.000 2.096 142 R HA -0.139 4.201 4.340 -0.000 0.000 0.240 142 R C 0.961 177.270 176.300 0.014 0.000 1.139 142 R CA 1.261 57.373 56.100 0.018 0.000 0.952 142 R CB -0.436 29.872 30.300 0.014 0.000 0.854 142 R HN 0.300 nan 8.270 nan 0.000 0.436 143 L N 1.319 122.550 121.223 0.012 0.000 2.798 143 L HA 0.180 4.520 4.340 -0.000 0.000 0.254 143 L C 1.003 177.877 176.870 0.007 0.000 1.176 143 L CA 1.372 56.217 54.840 0.008 0.000 0.991 143 L CB -1.248 40.815 42.059 0.006 0.000 1.225 143 L HN 0.634 nan 8.230 nan 0.000 0.420 144 G N -1.037 107.769 108.800 0.010 0.000 2.512 144 G HA2 0.253 4.213 3.960 -0.000 0.000 0.210 144 G HA3 0.253 4.213 3.960 -0.000 0.000 0.210 144 G C 0.036 174.943 174.900 0.012 0.000 1.295 144 G CA -0.477 44.627 45.100 0.006 0.000 0.934 144 G HN 1.114 nan 8.290 nan 0.000 0.554 145 A N -1.561 121.256 122.820 -0.004 0.000 6.495 145 A HA 0.421 4.741 4.320 -0.000 0.000 0.228 145 A C 0.635 178.244 177.584 0.041 0.000 2.309 145 A CA 2.463 54.499 52.037 -0.002 0.000 0.692 145 A CB -1.186 17.827 19.000 0.022 0.000 0.890 145 A HN 2.712 nan 8.150 nan 0.000 0.359 146 K N -1.401 119.058 120.400 0.100 0.000 3.361 146 K HA 0.497 4.817 4.320 -0.000 0.000 0.150 146 K C 0.003 176.759 176.600 0.261 0.000 0.968 146 K CA 0.322 56.708 56.287 0.165 0.000 0.987 146 K CB 0.148 32.754 32.500 0.177 0.000 0.646 146 K HN 2.389 nan 8.250 nan 0.000 0.392 147 G N 1.769 110.711 108.800 0.237 0.000 1.980 147 G HA2 0.357 4.317 3.960 -0.000 0.000 0.298 147 G HA3 0.357 4.317 3.960 -0.000 0.000 0.298 147 G C -1.624 173.402 174.900 0.210 0.000 1.505 147 G CA -0.577 44.674 45.100 0.252 0.000 1.158 147 G HN 0.291 nan 8.290 nan 0.000 0.557 148 I N 1.615 122.287 120.570 0.169 0.000 2.466 148 I HA 0.619 4.789 4.170 -0.000 0.000 0.279 148 I C -1.188 175.029 176.117 0.167 0.000 1.033 148 I CA -0.856 60.542 61.300 0.164 0.000 1.123 148 I CB 1.291 39.366 38.000 0.125 0.000 1.237 148 I HN 0.216 nan 8.210 nan 0.000 0.460 149 K N 7.202 127.728 120.400 0.210 0.000 2.425 149 K HA 0.553 4.873 4.320 -0.000 0.000 0.259 149 K C -1.543 175.213 176.600 0.260 0.000 0.978 149 K CA -0.583 55.788 56.287 0.140 0.000 0.883 149 K CB 1.766 34.238 32.500 -0.046 0.000 1.110 149 K HN 0.505 nan 8.250 nan 0.000 0.436 150 V N 3.443 123.447 119.914 0.151 0.000 2.384 150 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 150 V C -0.373 175.785 176.094 0.107 0.000 1.020 150 V CA -0.831 61.567 62.300 0.162 0.000 0.850 150 V CB 1.353 33.247 31.823 0.117 0.000 0.987 150 V HN 0.748 nan 8.190 nan 0.000 0.436 151 E N 3.048 123.344 120.200 0.159 0.000 2.165 151 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 151 E C -1.486 175.161 176.600 0.078 0.000 0.889 151 E CA -0.438 56.016 56.400 0.091 0.000 0.756 151 E CB 2.382 32.187 29.700 0.175 0.000 1.131 151 E HN 0.537 nan 8.360 nan 0.000 0.411 152 V N 3.530 123.489 119.914 0.075 0.000 2.630 152 V HA 0.392 4.512 4.120 -0.000 0.000 0.305 152 V C 0.260 176.365 176.094 0.020 0.000 1.046 152 V CA -0.159 62.169 62.300 0.047 0.000 0.934 152 V CB 1.967 33.833 31.823 0.072 0.000 1.003 152 V HN 0.874 nan 8.190 nan 0.000 0.451 153 S N 3.101 118.793 115.700 -0.014 0.000 2.229 153 S HA 0.457 4.927 4.470 -0.000 0.000 0.221 153 S C 0.426 175.006 174.600 -0.034 0.000 1.316 153 S CA 0.256 58.447 58.200 -0.015 0.000 1.002 153 S CB 0.148 63.331 63.200 -0.027 0.000 0.854 153 S HN 1.154 nan 8.310 nan 0.000 0.451 154 G N -1.244 107.535 108.800 -0.034 0.000 2.795 154 G HA2 0.528 4.488 3.960 -0.000 0.000 0.267 154 G HA3 0.528 4.488 3.960 -0.000 0.000 0.267 154 G C -0.717 174.147 174.900 -0.059 0.000 1.362 154 G CA -0.916 44.160 45.100 -0.041 0.000 1.048 154 G HN 0.494 nan 8.290 nan 0.000 0.547 155 R N -2.027 118.445 120.500 -0.046 0.000 3.127 155 R HA -0.152 4.188 4.340 -0.000 0.000 0.247 155 R C -0.682 175.585 176.300 -0.056 0.000 0.896 155 R CA -0.007 56.079 56.100 -0.024 0.000 0.624 155 R CB -1.776 28.564 30.300 0.066 0.000 1.154 155 R HN 0.229 nan 8.270 nan 0.000 0.474 156 L N 1.699 122.823 121.223 -0.165 0.000 2.384 156 L HA 0.361 4.701 4.340 -0.000 0.000 0.258 156 L C 1.681 178.437 176.870 -0.189 0.000 1.266 156 L CA 1.389 55.975 54.840 -0.423 0.000 1.162 156 L CB 0.662 42.288 42.059 -0.722 0.000 1.375 156 L HN 0.716 nan 8.230 nan 0.000 0.420 157 G N 1.369 110.156 108.800 -0.023 0.000 3.146 157 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.242 157 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.242 157 G C 0.275 175.299 174.900 0.207 0.000 1.853 157 G CA -0.283 44.895 45.100 0.131 0.000 1.465 157 G HN 0.851 nan 8.290 nan 0.000 0.537 158 G N 0.124 109.019 108.800 0.157 0.000 2.770 158 G HA2 0.867 4.827 3.960 -0.000 0.000 0.298 158 G HA3 0.867 4.827 3.960 -0.000 0.000 0.298 158 G C -0.562 174.337 174.900 -0.001 0.000 1.534 158 G CA 1.409 46.599 45.100 0.150 0.000 1.046 158 G HN 2.083 nan 8.290 nan 0.000 0.548 159 A N 1.673 124.421 122.820 -0.119 0.000 2.555 159 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 159 A C 0.022 177.492 177.584 -0.189 0.000 1.060 159 A CA -0.588 51.378 52.037 -0.119 0.000 0.710 159 A CB 1.328 20.300 19.000 -0.047 0.000 1.282 159 A HN 0.455 nan 8.150 nan 0.000 0.399 160 E N 1.051 121.155 120.200 -0.160 0.000 2.405 160 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 160 E C -0.388 176.160 176.600 -0.087 0.000 1.149 160 E CA 0.462 56.777 56.400 -0.141 0.000 0.933 160 E CB -0.138 29.499 29.700 -0.105 0.000 1.028 160 E HN 0.447 nan 8.360 nan 0.000 0.487 161 I N 1.404 121.928 120.570 -0.076 0.000 2.437 161 I HA 0.216 4.386 4.170 -0.000 0.000 0.279 161 I C -0.068 176.028 176.117 -0.035 0.000 1.028 161 I CA -0.947 60.328 61.300 -0.041 0.000 1.142 161 I CB 0.756 38.742 38.000 -0.024 0.000 1.266 161 I HN -0.098 nan 8.210 nan 0.000 0.461 162 A N 7.318 130.122 122.820 -0.027 0.000 2.545 162 A HA 0.323 4.643 4.320 -0.000 0.000 0.297 162 A C 0.743 178.326 177.584 -0.001 0.000 1.340 162 A CA -0.097 51.929 52.037 -0.018 0.000 1.016 162 A CB -0.065 18.930 19.000 -0.008 0.000 1.122 162 A HN 0.763 nan 8.150 nan 0.000 0.537 163 R N 1.368 121.865 120.500 -0.005 0.000 2.527 163 R HA 0.676 5.016 4.340 -0.000 0.000 0.243 163 R C -0.394 175.926 176.300 0.035 0.000 1.206 163 R CA -0.097 56.016 56.100 0.022 0.000 1.134 163 R CB 0.963 31.280 30.300 0.028 0.000 1.347 163 R HN 0.551 nan 8.270 nan 0.000 0.580 164 T N 0.080 114.684 114.554 0.083 0.000 3.012 164 T HA 0.265 4.615 4.350 -0.000 0.000 0.330 164 T C -1.671 173.156 174.700 0.212 0.000 1.321 164 T CA -0.585 61.587 62.100 0.120 0.000 1.067 164 T CB 1.556 70.502 68.868 0.130 0.000 1.235 164 T HN 0.631 nan 8.240 nan 0.000 0.479 165 E N 1.862 122.209 120.200 0.245 0.000 2.469 165 E HA 0.719 5.069 4.350 -0.000 0.000 0.246 165 E C -0.687 176.166 176.600 0.422 0.000 0.969 165 E CA -0.509 56.105 56.400 0.357 0.000 0.881 165 E CB 1.194 31.143 29.700 0.415 0.000 1.320 165 E HN 0.558 nan 8.360 nan 0.000 0.421 166 W N -0.544 120.871 121.300 0.190 0.000 4.437 166 W HA 0.262 4.922 4.660 -0.000 0.000 0.607 166 W C -0.682 175.999 176.519 0.269 0.000 3.403 166 W CA 0.171 57.587 57.345 0.118 0.000 1.125 166 W CB 0.284 29.718 29.460 -0.044 0.000 2.170 166 W HN 0.469 nan 8.180 nan 0.000 0.376 167 Y N 1.889 122.435 120.300 0.410 0.000 2.879 167 Y HA -0.163 4.387 4.550 -0.000 0.000 0.042 167 Y C 0.405 176.404 175.900 0.165 0.000 2.189 167 Y CA 0.129 58.367 58.100 0.230 0.000 1.141 167 Y CB -1.181 37.363 38.460 0.140 0.000 1.832 167 Y HN 0.118 nan 8.280 nan 0.000 0.294 168 R N 1.641 122.320 120.500 0.298 0.000 2.782 168 R HA 0.921 5.261 4.340 -0.000 0.000 0.258 168 R C -0.677 175.724 176.300 0.169 0.000 1.055 168 R CA -0.625 55.594 56.100 0.199 0.000 1.065 168 R CB 2.234 32.657 30.300 0.205 0.000 1.172 168 R HN 0.394 nan 8.270 nan 0.000 0.510 169 E N -0.791 119.489 120.200 0.133 0.000 2.380 169 E HA 0.358 4.708 4.350 -0.000 0.000 0.281 169 E C -0.211 176.454 176.600 0.108 0.000 0.999 169 E CA 0.315 56.784 56.400 0.116 0.000 0.800 169 E CB 1.850 31.623 29.700 0.121 0.000 1.228 169 E HN 0.923 nan 8.360 nan 0.000 0.436 170 G N 2.435 111.292 108.800 0.094 0.000 2.578 170 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.275 170 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.275 170 G C -0.290 174.654 174.900 0.072 0.000 1.271 170 G CA 0.536 45.697 45.100 0.102 0.000 0.941 170 G HN 0.708 nan 8.290 nan 0.000 0.564 171 R N -1.396 119.143 120.500 0.065 0.000 2.670 171 R HA 0.690 5.030 4.340 -0.000 0.000 0.289 171 R C -0.540 175.639 176.300 -0.201 0.000 0.965 171 R CA -0.396 55.663 56.100 -0.070 0.000 0.899 171 R CB 2.130 32.357 30.300 -0.121 0.000 1.173 171 R HN 1.421 nan 8.270 nan 0.000 0.456 172 V N -0.532 119.265 119.914 -0.195 0.000 2.467 172 V HA 0.351 4.471 4.120 -0.000 0.000 0.260 172 V C -2.600 173.383 176.094 -0.185 0.000 0.963 172 V CA -1.800 60.383 62.300 -0.196 0.000 0.856 172 V CB 0.667 32.463 31.823 -0.045 0.000 1.087 172 V HN 0.720 nan 8.190 nan 0.000 0.467 173 P HA 0.348 nan 4.420 nan 0.000 0.256 173 P C 0.427 177.696 177.300 -0.052 0.000 1.688 173 P CA -0.073 62.944 63.100 -0.139 0.000 1.162 173 P CB 0.603 32.197 31.700 -0.177 0.000 1.870 174 L N 1.069 122.283 121.223 -0.016 0.000 2.762 174 L HA -0.035 4.305 4.340 -0.000 0.000 0.250 174 L C 1.481 178.339 176.870 -0.021 0.000 1.160 174 L CA 1.115 55.953 54.840 -0.003 0.000 0.951 174 L CB -1.005 41.049 42.059 -0.008 0.000 1.148 174 L HN 0.485 nan 8.230 nan 0.000 0.424 175 H N -2.596 116.450 119.070 -0.040 0.000 3.457 175 H HA 0.279 4.835 4.556 -0.000 0.000 0.255 175 H C 0.117 175.430 175.328 -0.026 0.000 1.082 175 H CA 0.094 56.124 56.048 -0.029 0.000 1.189 175 H CB 1.016 30.758 29.762 -0.033 0.000 1.511 175 H HN 0.087 nan 8.280 nan 0.000 0.527 176 T N 1.978 116.570 114.554 0.063 0.000 2.743 176 T HA 0.180 4.530 4.350 -0.000 0.000 0.293 176 T C 1.553 176.266 174.700 0.021 0.000 0.945 176 T CA -0.227 61.891 62.100 0.030 0.000 1.030 176 T CB 1.610 70.476 68.868 -0.003 0.000 0.912 176 T HN 0.139 nan 8.240 nan 0.000 0.483 177 L N 2.779 124.016 121.223 0.024 0.000 2.179 177 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 177 L C 1.777 178.672 176.870 0.042 0.000 1.096 177 L CA 0.941 55.794 54.840 0.021 0.000 0.779 177 L CB -0.044 42.021 42.059 0.009 0.000 0.922 177 L HN 0.457 nan 8.230 nan 0.000 0.443 178 R N 0.221 120.755 120.500 0.056 0.000 4.113 178 R HA 0.062 4.402 4.340 -0.000 0.000 0.179 178 R C 0.924 177.318 176.300 0.156 0.000 1.781 178 R CA 0.207 56.356 56.100 0.083 0.000 1.402 178 R CB -0.029 30.317 30.300 0.077 0.000 1.375 178 R HN 0.250 nan 8.270 nan 0.000 0.786 179 A N 0.861 123.778 122.820 0.162 0.000 1.941 179 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 179 A C 0.284 178.057 177.584 0.316 0.000 1.368 179 A CA 0.203 52.413 52.037 0.288 0.000 0.651 179 A CB 0.157 19.271 19.000 0.190 0.000 1.064 179 A HN 0.516 nan 8.150 nan 0.000 0.492 180 D N -0.904 119.589 120.400 0.156 0.000 4.201 180 D HA -0.109 4.531 4.640 -0.000 0.000 0.238 180 D C -0.793 175.585 176.300 0.130 0.000 1.070 180 D CA 0.840 54.888 54.000 0.081 0.000 1.208 180 D CB -1.099 39.699 40.800 -0.004 0.000 0.825 180 D HN 0.373 nan 8.370 nan 0.000 0.404 181 I N 1.736 122.389 120.570 0.139 0.000 2.842 181 I HA 0.273 4.443 4.170 -0.000 0.000 0.297 181 I C -0.957 175.233 176.117 0.122 0.000 1.380 181 I CA -0.943 60.470 61.300 0.189 0.000 1.018 181 I CB 2.134 40.307 38.000 0.289 0.000 1.311 181 I HN 0.005 nan 8.210 nan 0.000 0.439 182 D N 4.697 125.156 120.400 0.100 0.000 2.441 182 D HA 0.361 5.000 4.640 -0.000 0.000 0.231 182 D C -1.177 175.079 176.300 -0.074 0.000 1.073 182 D CA -0.172 53.839 54.000 0.018 0.000 0.850 182 D CB 1.102 41.895 40.800 -0.012 0.000 1.062 182 D HN 0.318 nan 8.370 nan 0.000 0.524 183 Y N 2.154 122.284 120.300 -0.283 0.000 2.446 183 Y HA 0.604 5.154 4.550 -0.000 0.000 0.338 183 Y C -0.813 174.817 175.900 -0.450 0.000 1.055 183 Y CA -0.566 57.159 58.100 -0.625 0.000 1.101 183 Y CB 1.388 39.406 38.460 -0.737 0.000 1.221 183 Y HN 0.427 nan 8.280 nan 0.000 0.460 184 N N 1.567 119.362 118.700 -1.508 0.000 3.185 184 N HA 0.334 5.074 4.740 -0.000 0.000 0.238 184 N C -1.690 173.230 175.510 -0.982 0.000 1.451 184 N CA -0.569 51.843 53.050 -1.063 0.000 0.888 184 N CB 1.774 39.980 38.487 -0.469 0.000 1.413 184 N HN 0.722 nan 8.380 nan 0.000 0.511 185 T N 0.031 114.259 114.554 -0.543 0.000 2.889 185 T HA 0.704 5.054 4.350 -0.000 0.000 0.278 185 T C -0.649 173.920 174.700 -0.217 0.000 0.995 185 T CA -0.532 61.366 62.100 -0.337 0.000 0.966 185 T CB 1.405 70.170 68.868 -0.171 0.000 1.237 185 T HN 0.425 nan 8.240 nan 0.000 0.591 186 S N -0.684 114.926 115.700 -0.151 0.000 2.614 186 S HA 0.360 4.830 4.470 -0.000 0.000 0.280 186 S C -2.323 172.203 174.600 -0.123 0.000 1.111 186 S CA -0.732 57.397 58.200 -0.118 0.000 0.847 186 S CB 1.157 64.287 63.200 -0.117 0.000 1.079 186 S HN 0.680 nan 8.310 nan 0.000 0.452 187 E N 1.155 121.263 120.200 -0.154 0.000 2.263 187 E HA 0.609 4.959 4.350 -0.000 0.000 0.268 187 E C -1.138 175.228 176.600 -0.390 0.000 0.884 187 E CA -0.786 55.441 56.400 -0.288 0.000 0.766 187 E CB 1.974 31.447 29.700 -0.380 0.000 1.196 187 E HN 0.622 nan 8.360 nan 0.000 0.416 188 A N 3.056 125.692 122.820 -0.306 0.000 2.654 188 A HA 0.298 4.618 4.320 -0.000 0.000 0.345 188 A C -0.874 176.614 177.584 -0.159 0.000 1.368 188 A CA -0.710 51.219 52.037 -0.180 0.000 0.895 188 A CB -0.469 18.486 19.000 -0.075 0.000 1.143 188 A HN 0.635 nan 8.150 nan 0.000 0.490 189 H N 1.746 120.807 119.070 -0.015 0.000 4.163 189 H HA 0.171 4.727 4.556 -0.000 0.000 0.214 189 H C 0.896 176.206 175.328 -0.031 0.000 1.465 189 H CA 0.569 56.609 56.048 -0.013 0.000 1.517 189 H CB -1.143 28.614 29.762 -0.008 0.000 1.790 189 H HN 0.493 nan 8.280 nan 0.000 0.743 190 T N -0.682 113.888 114.554 0.025 0.000 2.698 190 T HA -0.039 4.311 4.350 -0.000 0.000 0.295 190 T C 1.954 176.597 174.700 -0.094 0.000 1.007 190 T CA -0.000 62.067 62.100 -0.055 0.000 0.980 190 T CB 0.653 69.452 68.868 -0.114 0.000 1.036 190 T HN 0.723 nan 8.240 nan 0.000 0.526 191 T N -1.211 113.207 114.554 -0.227 0.000 2.649 191 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 191 T C 0.529 175.140 174.700 -0.149 0.000 1.036 191 T CA 1.477 63.431 62.100 -0.244 0.000 1.157 191 T CB -1.009 67.607 68.868 -0.420 0.000 0.861 191 T HN 0.719 nan 8.240 nan 0.000 0.445 192 Y N -0.031 120.278 120.300 0.015 0.000 2.499 192 Y HA 0.669 5.219 4.550 -0.000 0.000 0.347 192 Y C 0.430 176.332 175.900 0.003 0.000 0.987 192 Y CA -2.012 56.094 58.100 0.010 0.000 1.044 192 Y CB 0.965 39.428 38.460 0.005 0.000 1.245 192 Y HN 0.553 nan 8.280 nan 0.000 0.461 193 G N 0.468 109.386 108.800 0.197 0.000 3.138 193 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.685 193 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.685 193 G C -0.678 174.253 174.900 0.051 0.000 0.995 193 G CA -0.558 44.611 45.100 0.114 0.000 0.849 193 G HN 1.370 nan 8.290 nan 0.000 0.537 194 V N 3.046 122.969 119.914 0.015 0.000 1.959 194 V HA 0.190 4.310 4.120 -0.000 0.000 0.242 194 V C 1.505 177.551 176.094 -0.080 0.000 1.613 194 V CA -0.093 62.169 62.300 -0.064 0.000 1.566 194 V CB -0.660 31.122 31.823 -0.068 0.000 1.547 194 V HN 0.571 nan 8.190 nan 0.000 0.503 195 I N 3.558 124.091 120.570 -0.062 0.000 2.577 195 I HA 0.193 4.363 4.170 -0.000 0.000 0.299 195 I C 1.442 177.508 176.117 -0.085 0.000 1.157 195 I CA 0.510 61.775 61.300 -0.058 0.000 1.418 195 I CB -0.454 37.518 38.000 -0.048 0.000 1.467 195 I HN 0.556 nan 8.210 nan 0.000 0.624 196 G N 4.754 113.505 108.800 -0.080 0.000 2.508 196 G HA2 0.578 4.538 3.960 -0.000 0.000 0.278 196 G HA3 0.578 4.538 3.960 -0.000 0.000 0.278 196 G C -0.579 174.284 174.900 -0.062 0.000 1.389 196 G CA -0.282 44.765 45.100 -0.088 0.000 1.050 196 G HN 0.360 nan 8.290 nan 0.000 0.522 197 V N -1.558 118.312 119.914 -0.073 0.000 3.258 197 V HA 0.738 4.858 4.120 -0.000 0.000 0.299 197 V C -1.569 174.457 176.094 -0.114 0.000 1.376 197 V CA -0.947 61.318 62.300 -0.059 0.000 1.063 197 V CB 2.529 34.321 31.823 -0.052 0.000 1.103 197 V HN 0.805 nan 8.190 nan 0.000 0.451 198 K N 1.677 122.021 120.400 -0.094 0.000 2.535 198 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 198 K C -1.520 174.939 176.600 -0.236 0.000 0.942 198 K CA -0.554 55.569 56.287 -0.273 0.000 0.798 198 K CB 2.316 34.727 32.500 -0.148 0.000 1.267 198 K HN 0.720 nan 8.250 nan 0.000 0.434 199 V N -0.568 119.033 119.914 -0.522 0.000 2.409 199 V HA 0.651 4.771 4.120 -0.000 0.000 0.291 199 V C -0.943 174.958 176.094 -0.322 0.000 1.020 199 V CA -0.631 61.520 62.300 -0.248 0.000 0.848 199 V CB 0.874 32.574 31.823 -0.205 0.000 0.990 199 V HN 0.682 nan 8.190 nan 0.000 0.430 200 W N 4.557 125.859 121.300 0.004 0.000 2.689 200 W HA 0.826 5.486 4.660 -0.000 0.000 0.340 200 W C -0.843 175.713 176.519 0.063 0.000 1.060 200 W CA -0.891 56.486 57.345 0.053 0.000 1.218 200 W CB 2.481 31.971 29.460 0.049 0.000 1.410 200 W HN 0.574 nan 8.180 nan 0.000 0.528 201 I N 2.948 123.693 120.570 0.291 0.000 2.649 201 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 201 I C -1.344 174.938 176.117 0.275 0.000 1.222 201 I CA -0.709 60.719 61.300 0.214 0.000 1.046 201 I CB 2.374 40.438 38.000 0.107 0.000 1.272 201 I HN 0.098 nan 8.210 nan 0.000 0.425 202 F N 6.434 126.442 119.950 0.096 0.000 2.520 202 F HA 0.630 5.157 4.527 -0.000 0.000 0.322 202 F C -1.090 174.743 175.800 0.055 0.000 1.103 202 F CA -0.705 57.342 58.000 0.078 0.000 0.926 202 F CB 1.638 40.686 39.000 0.079 0.000 1.154 202 F HN 0.246 nan 8.300 nan 0.000 0.453 203 K N 5.081 124.824 120.400 -1.096 0.000 2.656 203 K HA 0.581 4.901 4.320 -0.000 0.000 0.241 203 K C -0.411 175.624 176.600 -0.941 0.000 0.967 203 K CA -0.588 55.197 56.287 -0.837 0.000 0.946 203 K CB 1.426 33.729 32.500 -0.327 0.000 1.164 203 K HN 1.099 nan 8.250 nan 0.000 0.459 204 G N 2.155 110.403 108.800 -0.921 0.000 2.757 204 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 204 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 204 G C 0.464 175.351 174.900 -0.023 0.000 1.452 204 G CA -0.405 44.494 45.100 -0.336 0.000 0.922 204 G HN 0.718 nan 8.290 nan 0.000 0.588 205 E N 0.447 120.750 120.200 0.172 0.000 2.482 205 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 205 E C 1.440 178.140 176.600 0.166 0.000 1.047 205 E CA 1.016 57.578 56.400 0.269 0.000 0.869 205 E CB 0.612 30.420 29.700 0.180 0.000 0.836 205 E HN 0.827 nan 8.360 nan 0.000 0.520 206 I N -0.356 120.273 120.570 0.099 0.000 3.294 206 I HA 0.633 4.803 4.170 -0.000 0.000 0.311 206 I C -1.028 175.117 176.117 0.047 0.000 1.111 206 I CA -0.725 60.615 61.300 0.066 0.000 0.976 206 I CB 1.959 39.984 38.000 0.042 0.000 1.260 206 I HN 0.048 nan 8.210 nan 0.000 0.474 207 L N 0.000 121.243 121.223 0.034 0.000 2.949 207 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 207 L CA 0.000 nan 54.840 nan 0.000 0.813 207 L CB 0.000 nan 42.059 nan 0.000 0.961 207 L HN 0.000 nan 8.230 nan 0.000 0.502