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 1g0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPDNLPVT FGKNDVEIIA RETLYRGFFS LDLYRFRHRL FNGQMSHEVR DATA SEQUENCE REIFERGHAA VLLPFDPVRD EVVLIEQIRI AAYDTSETPW LLEMVAGMIE DATA SEQUENCE EGESVEDVAR REAIEEAGLI VKRTKPVLSF LASPGGTSER SSIMVGEVDA DATA SEQUENCE TTASXXXXXX XXNEDIRVHV VSREQAYQWV EEGKIDNAAS VIALQWLQLH DATA SEQUENCE HQALKNEWA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 2.152 123.379 121.223 0.006 0.000 2.506 2 L HA 0.229 4.570 4.340 0.002 0.000 0.281 2 L C 0.284 177.159 176.870 0.007 0.000 1.228 2 L CA 0.148 54.992 54.840 0.006 0.000 0.850 2 L CB 0.283 42.346 42.059 0.006 0.000 1.110 2 L HN 0.595 nan 8.230 nan 0.000 0.496 3 K N 2.830 123.235 120.400 0.007 0.000 2.202 3 K HA 0.291 4.612 4.320 0.002 0.000 0.264 3 K C -2.088 174.518 176.600 0.009 0.000 1.010 3 K CA -1.488 54.804 56.287 0.008 0.000 0.940 3 K CB 0.047 32.551 32.500 0.007 0.000 0.983 3 K HN 0.338 nan 8.250 nan 0.000 0.475 4 P HA 0.013 nan 4.420 nan 0.000 0.270 4 P C -0.904 176.403 177.300 0.011 0.000 1.223 4 P CA -0.192 62.916 63.100 0.013 0.000 0.785 4 P CB 0.426 32.136 31.700 0.016 0.000 0.923 5 D N 0.836 121.244 120.400 0.012 0.000 2.382 5 D HA 0.058 4.699 4.640 0.002 0.000 0.240 5 D C 0.222 176.529 176.300 0.011 0.000 1.146 5 D CA 0.284 54.290 54.000 0.011 0.000 0.897 5 D CB 0.196 41.003 40.800 0.012 0.000 1.197 5 D HN 0.267 nan 8.370 nan 0.000 0.432 6 N N 1.059 119.765 118.700 0.009 0.000 2.530 6 N HA 0.287 5.029 4.740 0.002 0.000 0.273 6 N C -0.413 175.103 175.510 0.010 0.000 1.173 6 N CA -0.052 53.003 53.050 0.008 0.000 0.967 6 N CB 1.179 39.670 38.487 0.007 0.000 1.109 6 N HN 0.252 nan 8.380 nan 0.000 0.453 7 L N 2.421 123.650 121.223 0.009 0.000 2.431 7 L HA 0.383 4.724 4.340 0.002 0.000 0.266 7 L C -1.458 175.417 176.870 0.009 0.000 0.978 7 L CA -1.314 53.534 54.840 0.013 0.000 0.822 7 L CB 2.637 44.708 42.059 0.019 0.000 1.310 7 L HN 0.391 nan 8.230 nan 0.000 0.409 8 P HA 0.103 nan 4.420 nan 0.000 0.249 8 P C 0.036 177.344 177.300 0.013 0.000 1.229 8 P CA 0.252 63.358 63.100 0.010 0.000 0.788 8 P CB 0.915 32.624 31.700 0.015 0.000 1.072 9 V N -0.262 119.665 119.914 0.021 0.000 3.103 9 V HA 0.178 4.300 4.120 0.002 0.000 0.318 9 V C 1.616 177.710 176.094 0.000 0.000 1.114 9 V CA -0.156 62.168 62.300 0.040 0.000 1.020 9 V CB 1.876 33.744 31.823 0.074 0.000 1.085 9 V HN -0.102 nan 8.190 nan 0.000 0.446 10 T N 1.640 116.187 114.554 -0.012 0.000 2.896 10 T HA 0.154 4.505 4.350 0.002 0.000 0.263 10 T C 0.099 174.518 174.700 -0.468 0.000 1.050 10 T CA 1.478 63.418 62.100 -0.265 0.000 1.140 10 T CB -0.128 68.539 68.868 -0.335 0.000 0.877 10 T HN 0.341 nan 8.240 nan 0.000 0.457 11 F N -0.123 119.873 119.950 0.077 0.000 2.579 11 F HA 0.671 5.199 4.527 0.001 0.000 0.324 11 F C 0.827 176.639 175.800 0.020 0.000 1.058 11 F CA -1.268 56.748 58.000 0.027 0.000 0.944 11 F CB 1.752 40.740 39.000 -0.020 0.000 1.245 11 F HN 0.040 nan 8.300 nan 0.000 0.477 12 G N 0.455 109.394 108.800 0.233 0.000 3.075 12 G HA2 0.324 4.285 3.960 0.002 0.000 0.253 12 G HA3 0.324 4.285 3.960 0.002 0.000 0.253 12 G C 0.102 175.058 174.900 0.094 0.000 1.353 12 G CA -0.741 44.433 45.100 0.124 0.000 1.051 12 G HN 0.583 nan 8.290 nan 0.000 0.553 13 K N -0.227 120.206 120.400 0.055 0.000 2.211 13 K HA -0.088 4.233 4.320 0.002 0.000 0.204 13 K C 1.692 178.314 176.600 0.037 0.000 1.047 13 K CA 0.971 57.279 56.287 0.034 0.000 0.935 13 K CB 0.037 32.548 32.500 0.019 0.000 0.728 13 K HN 0.234 nan 8.250 nan 0.000 0.452 14 N N 1.158 119.887 118.700 0.049 0.000 2.515 14 N HA -0.078 4.664 4.740 0.002 0.000 0.185 14 N C 0.412 175.948 175.510 0.043 0.000 1.109 14 N CA 0.866 53.942 53.050 0.043 0.000 0.903 14 N CB 0.163 38.678 38.487 0.047 0.000 0.969 14 N HN 0.186 nan 8.380 nan 0.000 0.450 15 D N -0.060 120.370 120.400 0.051 0.000 2.349 15 D HA 0.058 4.699 4.640 0.002 0.000 0.214 15 D C -0.009 176.266 176.300 -0.041 0.000 1.063 15 D CA 0.171 54.169 54.000 -0.004 0.000 0.847 15 D CB 1.079 41.890 40.800 0.018 0.000 0.933 15 D HN -0.050 nan 8.370 nan 0.000 0.513 16 V N 1.092 121.019 119.914 0.021 0.000 2.841 16 V HA 0.374 4.495 4.120 0.002 0.000 0.310 16 V C -1.689 174.451 176.094 0.076 0.000 1.090 16 V CA -0.842 61.507 62.300 0.081 0.000 0.930 16 V CB 2.607 34.488 31.823 0.097 0.000 1.014 16 V HN 0.080 nan 8.190 nan 0.000 0.425 17 E N 6.232 126.499 120.200 0.111 0.000 2.224 17 E HA 0.569 4.921 4.350 0.002 0.000 0.265 17 E C -1.346 175.338 176.600 0.141 0.000 0.878 17 E CA -0.816 55.635 56.400 0.084 0.000 0.759 17 E CB 2.015 31.743 29.700 0.046 0.000 1.164 17 E HN 0.661 nan 8.360 nan 0.000 0.414 18 I N 5.488 126.119 120.570 0.101 0.000 2.312 18 I HA 0.133 4.305 4.170 0.002 0.000 0.291 18 I C 1.149 177.311 176.117 0.075 0.000 1.031 18 I CA -0.451 60.922 61.300 0.122 0.000 1.293 18 I CB 0.731 38.746 38.000 0.026 0.000 1.403 18 I HN 0.729 nan 8.210 nan 0.000 0.484 19 I N 5.423 126.054 120.570 0.101 0.000 2.202 19 I HA -0.056 4.116 4.170 0.002 0.000 0.242 19 I C 1.089 177.221 176.117 0.025 0.000 1.091 19 I CA 0.916 62.247 61.300 0.053 0.000 1.368 19 I CB -0.032 38.000 38.000 0.054 0.000 1.058 19 I HN 0.751 nan 8.210 nan 0.000 0.410 20 A N 0.078 122.914 122.820 0.027 0.000 2.522 20 A HA 0.639 4.960 4.320 0.002 0.000 0.294 20 A C -1.165 176.400 177.584 -0.031 0.000 1.001 20 A CA -0.795 51.234 52.037 -0.014 0.000 0.642 20 A CB 0.891 19.891 19.000 -0.001 0.000 1.326 20 A HN 0.099 nan 8.150 nan 0.000 0.435 21 R N 0.693 121.146 120.500 -0.078 0.000 2.534 21 R HA 0.595 4.936 4.340 0.002 0.000 0.301 21 R C -1.237 175.050 176.300 -0.021 0.000 0.961 21 R CA -0.561 55.481 56.100 -0.096 0.000 0.871 21 R CB 2.275 32.417 30.300 -0.264 0.000 1.170 21 R HN 0.758 nan 8.270 nan 0.000 0.446 22 E N 1.516 121.736 120.200 0.034 0.000 2.187 22 E HA 0.229 4.580 4.350 0.002 0.000 0.268 22 E C -0.798 175.837 176.600 0.058 0.000 0.896 22 E CA -0.758 55.665 56.400 0.038 0.000 0.766 22 E CB 2.325 32.053 29.700 0.048 0.000 1.142 22 E HN 0.323 nan 8.360 nan 0.000 0.408 23 T N 3.294 117.871 114.554 0.038 0.000 2.814 23 T HA 0.125 4.476 4.350 0.002 0.000 0.297 23 T C 1.182 175.919 174.700 0.061 0.000 0.956 23 T CA -0.025 62.103 62.100 0.046 0.000 1.123 23 T CB 0.410 69.283 68.868 0.008 0.000 0.902 23 T HN 0.365 nan 8.240 nan 0.000 0.528 24 L N 2.139 123.422 121.223 0.100 0.000 2.253 24 L HA 0.311 4.653 4.340 0.002 0.000 0.205 24 L C 0.110 177.083 176.870 0.172 0.000 1.078 24 L CA 0.506 55.419 54.840 0.121 0.000 0.805 24 L CB 0.179 42.319 42.059 0.134 0.000 0.963 24 L HN 0.602 nan 8.230 nan 0.000 0.459 25 Y N -0.077 120.249 120.300 0.044 0.000 2.482 25 Y HA 0.433 4.984 4.550 0.002 0.000 0.334 25 Y C -0.929 174.989 175.900 0.029 0.000 1.091 25 Y CA -1.248 56.870 58.100 0.029 0.000 1.027 25 Y CB 1.211 39.687 38.460 0.027 0.000 1.306 25 Y HN -0.185 nan 8.280 nan 0.000 0.446 26 R N 4.121 124.150 120.500 -0.785 0.000 2.393 26 R HA 0.737 5.078 4.340 0.002 0.000 0.315 26 R C -0.904 175.011 176.300 -0.641 0.000 0.952 26 R CA -0.098 55.718 56.100 -0.473 0.000 0.842 26 R CB 1.228 31.365 30.300 -0.271 0.000 1.163 26 R HN 0.996 nan 8.270 nan 0.000 0.450 27 G N 2.043 110.702 108.800 -0.234 0.000 3.107 27 G HA2 0.227 4.188 3.960 0.002 0.000 0.233 27 G HA3 0.227 4.188 3.960 0.002 0.000 0.233 27 G C 0.049 174.890 174.900 -0.098 0.000 1.168 27 G CA -0.466 44.549 45.100 -0.143 0.000 0.801 27 G HN 0.463 nan 8.290 nan 0.000 0.605 28 F N -0.793 119.138 119.950 -0.031 0.000 2.407 28 F HA 0.469 4.997 4.527 0.002 0.000 0.299 28 F C 0.618 176.427 175.800 0.014 0.000 1.097 28 F CA -0.430 57.501 58.000 -0.116 0.000 1.422 28 F CB -0.403 38.422 39.000 -0.291 0.000 1.067 28 F HN 0.003 nan 8.300 nan 0.000 0.539 29 F N 0.261 120.174 119.950 -0.061 0.000 2.507 29 F HA 0.593 5.122 4.527 0.002 0.000 0.327 29 F C 0.327 176.123 175.800 -0.006 0.000 1.068 29 F CA -1.272 56.701 58.000 -0.045 0.000 0.965 29 F CB 1.773 40.783 39.000 0.016 0.000 1.192 29 F HN -0.309 nan 8.300 nan 0.000 0.476 30 S N 1.942 117.737 115.700 0.159 0.000 2.634 30 S HA 0.643 5.115 4.470 0.002 0.000 0.296 30 S C -1.644 173.096 174.600 0.233 0.000 1.104 30 S CA -0.626 57.680 58.200 0.176 0.000 0.920 30 S CB 2.395 65.641 63.200 0.076 0.000 1.111 30 S HN 0.410 nan 8.310 nan 0.000 0.493 31 L N 2.519 123.903 121.223 0.267 0.000 2.343 31 L HA 0.638 4.980 4.340 0.002 0.000 0.278 31 L C -1.556 175.430 176.870 0.194 0.000 0.996 31 L CA -0.161 54.837 54.840 0.263 0.000 0.831 31 L CB 1.225 43.438 42.059 0.257 0.000 1.232 31 L HN 0.473 nan 8.230 nan 0.000 0.413 32 D N 3.390 123.908 120.400 0.196 0.000 2.374 32 D HA 0.524 5.165 4.640 0.002 0.000 0.239 32 D C -1.225 175.224 176.300 0.249 0.000 0.991 32 D CA -0.131 53.995 54.000 0.209 0.000 0.960 32 D CB 2.456 43.410 40.800 0.257 0.000 1.284 32 D HN 0.387 nan 8.370 nan 0.000 0.512 33 L N 1.867 123.235 121.223 0.241 0.000 2.316 33 L HA 0.355 4.696 4.340 0.002 0.000 0.280 33 L C -1.447 175.636 176.870 0.355 0.000 1.006 33 L CA -0.458 54.533 54.840 0.252 0.000 0.836 33 L CB 0.391 42.546 42.059 0.159 0.000 1.221 33 L HN 0.320 nan 8.230 nan 0.000 0.418 34 Y N 4.699 125.083 120.300 0.140 0.000 2.304 34 Y HA 0.504 5.055 4.550 0.002 0.000 0.328 34 Y C 0.343 176.438 175.900 0.325 0.000 1.123 34 Y CA -0.844 57.366 58.100 0.184 0.000 1.218 34 Y CB 1.143 39.675 38.460 0.119 0.000 1.207 34 Y HN 0.430 nan 8.280 nan 0.000 0.495 35 R N 4.802 125.556 120.500 0.424 0.000 2.480 35 R HA 0.535 4.877 4.340 0.002 0.000 0.306 35 R C -1.470 175.067 176.300 0.394 0.000 0.958 35 R CA -0.605 55.674 56.100 0.300 0.000 0.861 35 R CB 1.290 31.670 30.300 0.134 0.000 1.171 35 R HN 0.637 nan 8.270 nan 0.000 0.445 36 F N -1.374 118.630 119.950 0.091 0.000 2.779 36 F HA 0.643 5.170 4.527 0.002 0.000 0.316 36 F C -1.182 174.657 175.800 0.064 0.000 1.164 36 F CA -1.470 56.577 58.000 0.079 0.000 0.924 36 F CB 1.538 40.608 39.000 0.117 0.000 1.348 36 F HN 0.132 nan 8.300 nan 0.000 0.467 37 R N 0.198 120.774 120.500 0.127 0.000 2.744 37 R HA 0.596 4.937 4.340 0.002 0.000 0.279 37 R C -1.786 174.579 176.300 0.109 0.000 0.977 37 R CA -1.148 54.926 56.100 -0.044 0.000 0.906 37 R CB 2.401 32.650 30.300 -0.086 0.000 1.197 37 R HN 1.020 nan 8.270 nan 0.000 0.463 38 H N -1.236 117.819 119.070 -0.025 0.000 3.016 38 H HA 0.424 4.981 4.556 0.002 0.000 0.362 38 H C -0.920 174.258 175.328 -0.250 0.000 1.233 38 H CA -1.214 54.784 56.048 -0.083 0.000 1.124 38 H CB 0.990 30.761 29.762 0.014 0.000 1.850 38 H HN 0.222 nan 8.280 nan 0.000 0.549 39 R N 1.352 121.655 120.500 -0.328 0.000 2.623 39 R HA 0.221 4.563 4.340 0.002 0.000 0.271 39 R C -0.370 175.582 176.300 -0.580 0.000 1.043 39 R CA -0.255 55.499 56.100 -0.578 0.000 1.083 39 R CB 0.478 30.165 30.300 -1.022 0.000 0.974 39 R HN 0.523 nan 8.270 nan 0.000 0.436 40 L N 1.874 122.868 121.223 -0.381 0.000 2.352 40 L HA 0.276 4.618 4.340 0.002 0.000 0.269 40 L C 1.227 178.056 176.870 -0.069 0.000 1.034 40 L CA -0.581 54.131 54.840 -0.212 0.000 0.806 40 L CB 0.696 42.709 42.059 -0.077 0.000 1.244 40 L HN 0.553 nan 8.230 nan 0.000 0.447 41 F N 0.202 120.314 119.950 0.270 0.000 2.333 41 F HA -0.187 4.342 4.527 0.002 0.000 0.300 41 F C 1.997 177.924 175.800 0.212 0.000 1.083 41 F CA 1.190 59.389 58.000 0.331 0.000 1.395 41 F CB -0.344 38.794 39.000 0.229 0.000 1.056 41 F HN 0.650 nan 8.300 nan 0.000 0.529 42 N N -0.221 118.647 118.700 0.280 0.000 2.434 42 N HA 0.130 4.871 4.740 0.002 0.000 0.196 42 N C 1.441 177.034 175.510 0.139 0.000 1.183 42 N CA 0.585 53.745 53.050 0.182 0.000 0.849 42 N CB 0.099 38.663 38.487 0.129 0.000 0.992 42 N HN 0.282 nan 8.380 nan 0.000 0.460 43 G N 0.064 108.961 108.800 0.162 0.000 2.176 43 G HA2 -0.288 3.673 3.960 0.002 0.000 0.253 43 G HA3 -0.288 3.673 3.960 0.002 0.000 0.253 43 G C -0.216 174.709 174.900 0.041 0.000 0.979 43 G CA 0.010 45.183 45.100 0.121 0.000 0.641 43 G HN 0.512 nan 8.290 nan 0.000 0.530 44 Q N -0.859 118.944 119.800 0.004 0.000 2.204 44 Q HA 0.759 5.100 4.340 0.002 0.000 0.254 44 Q C 0.003 175.934 176.000 -0.115 0.000 0.981 44 Q CA -1.015 54.762 55.803 -0.043 0.000 0.897 44 Q CB 1.440 30.162 28.738 -0.028 0.000 1.273 44 Q HN 0.256 nan 8.270 nan 0.000 0.464 45 M N 1.340 120.859 119.600 -0.136 0.000 2.277 45 M HA 0.207 4.688 4.480 0.002 0.000 0.350 45 M C -0.320 175.840 176.300 -0.232 0.000 1.180 45 M CA -0.035 55.148 55.300 -0.196 0.000 1.103 45 M CB 1.301 33.803 32.600 -0.162 0.000 1.577 45 M HN 0.730 nan 8.290 nan 0.000 0.459 46 S N 2.617 118.126 115.700 -0.319 0.000 2.641 46 S HA 0.399 4.870 4.470 0.002 0.000 0.261 46 S C -0.017 174.437 174.600 -0.242 0.000 1.257 46 S CA -0.285 57.743 58.200 -0.286 0.000 0.983 46 S CB 0.211 63.091 63.200 -0.534 0.000 0.990 46 S HN 0.780 nan 8.310 nan 0.000 0.572 47 H N -0.013 118.931 119.070 -0.210 0.000 2.490 47 H HA 0.438 4.996 4.556 0.003 0.000 0.354 47 H C 0.310 175.516 175.328 -0.203 0.000 1.365 47 H CA -0.463 55.489 56.048 -0.160 0.000 1.413 47 H CB 0.263 29.952 29.762 -0.121 0.000 1.631 47 H HN 0.826 nan 8.280 nan 0.000 0.607 48 E N 0.617 120.794 120.200 -0.038 0.000 2.413 48 E HA 0.201 4.552 4.350 0.002 0.000 0.263 48 E C -1.050 175.425 176.600 -0.208 0.000 1.015 48 E CA -0.210 56.109 56.400 -0.134 0.000 0.916 48 E CB 0.510 30.165 29.700 -0.075 0.000 0.947 48 E HN 0.209 nan 8.360 nan 0.000 0.440 49 V N 4.881 124.534 119.914 -0.435 0.000 2.680 49 V HA 0.454 4.576 4.120 0.002 0.000 0.309 49 V C -0.327 175.525 176.094 -0.403 0.000 1.052 49 V CA -0.746 61.249 62.300 -0.509 0.000 0.908 49 V CB 1.872 33.167 31.823 -0.880 0.000 1.001 49 V HN 0.688 nan 8.190 nan 0.000 0.431 50 R N 3.141 123.568 120.500 -0.121 0.000 2.439 50 R HA 0.756 5.098 4.340 0.002 0.000 0.310 50 R C -1.035 175.345 176.300 0.134 0.000 0.955 50 R CA -0.886 55.246 56.100 0.054 0.000 0.853 50 R CB 2.261 32.586 30.300 0.041 0.000 1.171 50 R HN 0.529 nan 8.270 nan 0.000 0.449 51 R N 1.139 121.789 120.500 0.250 0.000 2.628 51 R HA 0.230 4.571 4.340 0.002 0.000 0.288 51 R C -1.000 175.374 176.300 0.123 0.000 0.980 51 R CA -0.628 55.578 56.100 0.178 0.000 0.891 51 R CB 1.791 32.213 30.300 0.203 0.000 1.188 51 R HN 0.523 nan 8.270 nan 0.000 0.450 52 E N 3.481 123.726 120.200 0.075 0.000 2.200 52 E HA 0.322 4.673 4.350 0.002 0.000 0.283 52 E C -0.267 176.350 176.600 0.029 0.000 1.015 52 E CA -0.366 56.080 56.400 0.076 0.000 0.819 52 E CB 1.175 30.916 29.700 0.068 0.000 1.081 52 E HN 0.194 nan 8.360 nan 0.000 0.397 53 I N 3.452 124.041 120.570 0.032 0.000 2.436 53 I HA 0.198 4.370 4.170 0.002 0.000 0.289 53 I C -0.510 175.685 176.117 0.129 0.000 1.010 53 I CA -0.914 60.372 61.300 -0.023 0.000 1.098 53 I CB 0.819 38.627 38.000 -0.319 0.000 1.266 53 I HN 0.492 nan 8.210 nan 0.000 0.434 54 F N 6.524 126.445 119.950 -0.049 0.000 2.444 54 F HA 0.278 4.807 4.527 0.002 0.000 0.360 54 F C 0.596 176.355 175.800 -0.068 0.000 1.106 54 F CA -0.197 57.777 58.000 -0.044 0.000 1.170 54 F CB 0.442 39.399 39.000 -0.071 0.000 1.113 54 F HN 0.358 nan 8.300 nan 0.000 0.521 55 E N 6.879 126.874 120.200 -0.341 0.000 2.081 55 E HA 0.201 4.552 4.350 0.002 0.000 0.276 55 E C 0.104 176.277 176.600 -0.712 0.000 0.950 55 E CA -0.312 55.861 56.400 -0.378 0.000 0.776 55 E CB 1.059 30.689 29.700 -0.118 0.000 1.094 55 E HN 0.786 nan 8.360 nan 0.000 0.402 56 R N 1.474 121.469 120.500 -0.841 0.000 2.590 56 R HA 0.390 4.731 4.340 0.002 0.000 0.410 56 R C 0.724 176.682 176.300 -0.569 0.000 1.010 56 R CA -0.052 55.458 56.100 -0.983 0.000 1.155 56 R CB 0.374 29.587 30.300 -1.812 0.000 1.455 56 R HN 0.554 nan 8.270 nan 0.000 0.567 57 G N 0.739 109.209 108.800 -0.549 0.000 2.681 57 G HA2 -0.200 3.761 3.960 0.002 0.000 0.220 57 G HA3 -0.200 3.761 3.960 0.002 0.000 0.220 57 G C -1.256 173.088 174.900 -0.927 0.000 1.353 57 G CA -0.355 44.382 45.100 -0.606 0.000 0.872 57 G HN 0.373 nan 8.290 nan 0.000 0.557 58 H N -0.522 118.494 119.070 -0.090 0.000 2.865 58 H HA 0.800 5.357 4.556 0.002 0.000 0.372 58 H C 0.489 175.766 175.328 -0.084 0.000 1.173 58 H CA 0.114 56.099 56.048 -0.105 0.000 1.147 58 H CB 1.644 31.348 29.762 -0.097 0.000 1.805 58 H HN 1.351 nan 8.280 nan 0.000 0.553 59 A N 0.620 123.445 122.820 0.009 0.000 2.430 59 A HA 0.801 5.123 4.320 0.002 0.000 0.300 59 A C -0.879 176.688 177.584 -0.028 0.000 1.124 59 A CA -0.385 51.642 52.037 -0.018 0.000 0.766 59 A CB 1.524 20.504 19.000 -0.033 0.000 1.328 59 A HN 0.754 nan 8.150 nan 0.000 0.424 60 A N 0.327 123.141 122.820 -0.009 0.000 2.330 60 A HA 0.699 5.020 4.320 0.002 0.000 0.327 60 A C -0.884 176.706 177.584 0.010 0.000 1.155 60 A CA -0.454 51.579 52.037 -0.007 0.000 0.803 60 A CB 1.010 20.012 19.000 0.003 0.000 1.208 60 A HN 1.212 nan 8.150 nan 0.000 0.477 61 V N 2.499 122.423 119.914 0.016 0.000 2.656 61 V HA 0.585 4.706 4.120 0.002 0.000 0.307 61 V C -0.893 175.226 176.094 0.042 0.000 1.051 61 V CA -0.497 61.831 62.300 0.046 0.000 0.893 61 V CB 1.611 33.485 31.823 0.086 0.000 0.999 61 V HN 0.839 nan 8.190 nan 0.000 0.426 62 L N 5.306 126.564 121.223 0.058 0.000 2.376 62 L HA 0.671 5.012 4.340 0.002 0.000 0.275 62 L C -0.966 175.959 176.870 0.092 0.000 0.987 62 L CA -0.481 54.398 54.840 0.064 0.000 0.828 62 L CB 1.624 43.722 42.059 0.066 0.000 1.249 62 L HN 0.668 nan 8.230 nan 0.000 0.409 63 L N 8.087 129.368 121.223 0.098 0.000 2.268 63 L HA 0.639 4.980 4.340 0.002 0.000 0.289 63 L C -2.408 174.586 176.870 0.206 0.000 1.064 63 L CA -1.551 53.373 54.840 0.140 0.000 0.824 63 L CB 0.567 42.696 42.059 0.117 0.000 1.202 63 L HN 0.431 nan 8.230 nan 0.000 0.433 64 P HA 0.201 nan 4.420 nan 0.000 0.280 64 P C -1.481 176.021 177.300 0.337 0.000 1.300 64 P CA 0.114 63.350 63.100 0.226 0.000 0.785 64 P CB 0.242 32.038 31.700 0.160 0.000 0.874 65 F N 3.507 123.575 119.950 0.197 0.000 2.493 65 F HA 0.415 4.944 4.527 0.002 0.000 0.329 65 F C -0.568 175.364 175.800 0.221 0.000 1.126 65 F CA -1.337 56.799 58.000 0.227 0.000 0.937 65 F CB 1.440 40.625 39.000 0.309 0.000 1.146 65 F HN 0.105 nan 8.300 nan 0.000 0.442 66 D N 8.548 128.760 120.400 -0.314 0.000 2.454 66 D HA 0.291 4.932 4.640 0.002 0.000 0.225 66 D C -1.926 173.890 176.300 -0.808 0.000 1.081 66 D CA -2.324 51.453 54.000 -0.371 0.000 0.864 66 D CB 1.976 42.688 40.800 -0.147 0.000 1.040 66 D HN 0.290 nan 8.370 nan 0.000 0.517 67 P HA -0.108 nan 4.420 nan 0.000 0.221 67 P C 1.488 178.668 177.300 -0.200 0.000 1.150 67 P CA 0.316 63.038 63.100 -0.629 0.000 0.800 67 P CB 0.777 32.421 31.700 -0.093 0.000 0.787 68 V N 0.987 120.819 119.914 -0.136 0.000 2.323 68 V HA -0.087 4.034 4.120 0.002 0.000 0.244 68 V C 2.623 178.689 176.094 -0.047 0.000 1.041 68 V CA 1.737 64.005 62.300 -0.054 0.000 1.025 68 V CB -1.014 30.786 31.823 -0.038 0.000 0.656 68 V HN 0.054 nan 8.190 nan 0.000 0.451 69 R N -0.282 120.177 120.500 -0.069 0.000 2.299 69 R HA 0.045 4.386 4.340 0.002 0.000 0.197 69 R C 0.529 176.820 176.300 -0.015 0.000 0.971 69 R CA 0.485 56.566 56.100 -0.033 0.000 1.030 69 R CB -0.170 30.113 30.300 -0.027 0.000 0.932 69 R HN 0.484 nan 8.270 nan 0.000 0.477 70 D N 1.631 122.004 120.400 -0.044 0.000 2.697 70 D HA -0.172 4.470 4.640 0.002 0.000 0.238 70 D C -1.056 175.325 176.300 0.135 0.000 1.152 70 D CA 1.030 55.077 54.000 0.080 0.000 0.666 70 D CB -0.712 40.162 40.800 0.123 0.000 1.037 70 D HN 0.378 nan 8.370 nan 0.000 0.423 71 E N -1.142 119.118 120.200 0.100 0.000 2.359 71 E HA 0.735 5.087 4.350 0.002 0.000 0.266 71 E C -0.636 176.117 176.600 0.255 0.000 0.920 71 E CA -1.203 55.281 56.400 0.139 0.000 0.788 71 E CB 2.278 32.018 29.700 0.067 0.000 1.279 71 E HN -0.022 nan 8.360 nan 0.000 0.438 72 V N 1.312 121.359 119.914 0.222 0.000 2.914 72 V HA 0.377 4.498 4.120 0.002 0.000 0.314 72 V C -0.853 175.355 176.094 0.189 0.000 1.084 72 V CA -0.804 61.649 62.300 0.255 0.000 0.963 72 V CB 2.186 34.143 31.823 0.223 0.000 1.025 72 V HN 0.389 nan 8.190 nan 0.000 0.432 73 V N 5.330 125.357 119.914 0.188 0.000 2.357 73 V HA 0.506 4.628 4.120 0.002 0.000 0.284 73 V C -0.273 175.932 176.094 0.185 0.000 1.018 73 V CA -0.382 62.019 62.300 0.168 0.000 0.841 73 V CB 1.271 33.174 31.823 0.134 0.000 0.991 73 V HN 0.581 nan 8.190 nan 0.000 0.437 74 L N 5.837 127.193 121.223 0.221 0.000 2.334 74 L HA 0.707 5.049 4.340 0.002 0.000 0.272 74 L C -0.229 176.788 176.870 0.246 0.000 1.020 74 L CA -0.779 54.197 54.840 0.227 0.000 0.812 74 L CB 1.938 44.147 42.059 0.249 0.000 1.264 74 L HN 0.629 nan 8.230 nan 0.000 0.439 75 I N -1.334 119.362 120.570 0.209 0.000 2.530 75 I HA 0.579 4.750 4.170 0.002 0.000 0.297 75 I C -0.734 175.519 176.117 0.227 0.000 1.011 75 I CA -0.521 60.908 61.300 0.214 0.000 1.107 75 I CB 2.088 40.177 38.000 0.148 0.000 1.285 75 I HN 0.658 nan 8.210 nan 0.000 0.436 76 E N 6.313 126.685 120.200 0.288 0.000 2.171 76 E HA 0.505 4.857 4.350 0.002 0.000 0.271 76 E C -1.464 175.297 176.600 0.269 0.000 0.916 76 E CA -0.485 56.076 56.400 0.268 0.000 0.774 76 E CB 1.533 31.450 29.700 0.362 0.000 1.128 76 E HN 0.831 nan 8.360 nan 0.000 0.403 77 Q N 3.938 123.882 119.800 0.239 0.000 2.527 77 Q HA 0.339 4.680 4.340 0.002 0.000 0.280 77 Q C -1.272 174.706 176.000 -0.038 0.000 0.977 77 Q CA -0.845 55.062 55.803 0.173 0.000 0.837 77 Q CB 1.030 29.824 28.738 0.093 0.000 1.454 77 Q HN 0.676 nan 8.270 nan 0.000 0.387 78 I N 1.594 121.932 120.570 -0.386 0.000 2.588 78 I HA 0.244 4.415 4.170 0.002 0.000 0.283 78 I C -0.770 175.158 176.117 -0.314 0.000 1.119 78 I CA -0.421 60.438 61.300 -0.735 0.000 1.419 78 I CB 0.370 37.633 38.000 -1.227 0.000 1.394 78 I HN 0.560 nan 8.210 nan 0.000 0.562 79 R N 7.434 127.796 120.500 -0.231 0.000 2.487 79 R HA 0.192 4.533 4.340 0.002 0.000 0.288 79 R C 0.438 176.690 176.300 -0.080 0.000 1.394 79 R CA -0.594 55.449 56.100 -0.094 0.000 1.155 79 R CB 0.955 31.239 30.300 -0.027 0.000 1.156 79 R HN 0.713 nan 8.270 nan 0.000 0.553 80 I N 2.500 123.019 120.570 -0.085 0.000 2.315 80 I HA -0.259 3.913 4.170 0.002 0.000 0.251 80 I C 1.849 177.979 176.117 0.022 0.000 1.125 80 I CA 1.695 62.968 61.300 -0.045 0.000 1.392 80 I CB 0.112 38.066 38.000 -0.076 0.000 1.065 80 I HN 0.680 nan 8.210 nan 0.000 0.424 81 A N -0.087 122.746 122.820 0.023 0.000 2.125 81 A HA 0.037 4.359 4.320 0.002 0.000 0.219 81 A C 2.344 179.957 177.584 0.048 0.000 1.156 81 A CA 1.334 53.390 52.037 0.032 0.000 0.671 81 A CB -0.908 18.110 19.000 0.030 0.000 0.794 81 A HN 0.478 nan 8.150 nan 0.000 0.459 82 A N -2.074 120.776 122.820 0.050 0.000 2.169 82 A HA 0.140 4.461 4.320 0.002 0.000 0.212 82 A C 1.736 179.359 177.584 0.066 0.000 1.153 82 A CA 0.762 52.824 52.037 0.042 0.000 0.756 82 A CB -0.638 18.373 19.000 0.019 0.000 0.813 82 A HN 0.610 nan 8.150 nan 0.000 0.471 83 Y N 1.386 121.667 120.300 -0.032 0.000 2.069 83 Y HA -0.313 4.238 4.550 0.002 0.000 0.278 83 Y C 1.666 177.560 175.900 -0.010 0.000 1.175 83 Y CA 2.408 60.496 58.100 -0.021 0.000 1.134 83 Y CB 0.003 38.445 38.460 -0.030 0.000 0.965 83 Y HN 0.360 nan 8.280 nan 0.000 0.498 84 D N -1.233 119.302 120.400 0.226 0.000 2.310 84 D HA -0.092 4.549 4.640 0.002 0.000 0.212 84 D C 1.511 177.825 176.300 0.023 0.000 0.965 84 D CA 1.700 55.777 54.000 0.128 0.000 0.879 84 D CB -0.271 40.596 40.800 0.111 0.000 0.921 84 D HN 0.543 nan 8.370 nan 0.000 0.510 85 T N -3.459 111.096 114.554 0.001 0.000 3.231 85 T HA 0.359 4.710 4.350 0.002 0.000 0.292 85 T C 0.235 174.914 174.700 -0.036 0.000 1.001 85 T CA -0.524 61.566 62.100 -0.017 0.000 0.920 85 T CB 0.385 69.251 68.868 -0.004 0.000 1.140 85 T HN -0.207 nan 8.240 nan 0.000 0.525 86 S N 0.446 116.108 115.700 -0.063 0.000 2.595 86 S HA 0.426 4.897 4.470 0.002 0.000 0.281 86 S C 0.504 175.038 174.600 -0.111 0.000 1.117 86 S CA -0.971 57.188 58.200 -0.068 0.000 0.873 86 S CB 2.572 65.746 63.200 -0.044 0.000 1.108 86 S HN 0.226 nan 8.310 nan 0.000 0.477 87 E N 0.850 120.998 120.200 -0.086 0.000 2.077 87 E HA -0.078 4.274 4.350 0.002 0.000 0.193 87 E C 0.608 177.151 176.600 -0.095 0.000 0.989 87 E CA 1.067 57.411 56.400 -0.094 0.000 0.800 87 E CB 0.199 29.858 29.700 -0.068 0.000 0.746 87 E HN 0.505 nan 8.360 nan 0.000 0.452 88 T N -0.491 114.039 114.554 -0.041 0.000 2.912 88 T HA 0.212 4.563 4.350 0.002 0.000 0.299 88 T C -2.395 172.357 174.700 0.087 0.000 1.052 88 T CA -2.107 60.028 62.100 0.058 0.000 0.996 88 T CB 1.903 70.853 68.868 0.135 0.000 1.070 88 T HN -0.204 nan 8.240 nan 0.000 0.465 89 P HA 0.137 nan 4.420 nan 0.000 0.249 89 P C -0.014 177.262 177.300 -0.040 0.000 1.229 89 P CA -0.133 62.973 63.100 0.010 0.000 0.788 89 P CB 0.225 31.907 31.700 -0.030 0.000 1.072 90 W N 1.091 122.395 121.300 0.007 0.000 2.335 90 W HA 0.266 4.928 4.660 0.002 0.000 0.306 90 W C -0.372 176.132 176.519 -0.025 0.000 1.216 90 W CA -0.043 57.305 57.345 0.005 0.000 1.237 90 W CB 1.059 30.521 29.460 0.003 0.000 1.243 90 W HN -0.157 nan 8.180 nan 0.000 0.493 91 L N 3.645 124.952 121.223 0.140 0.000 2.333 91 L HA 0.447 4.789 4.340 0.002 0.000 0.269 91 L C -0.247 176.658 176.870 0.059 0.000 1.010 91 L CA -1.314 53.565 54.840 0.065 0.000 0.818 91 L CB 0.933 43.016 42.059 0.040 0.000 1.306 91 L HN 0.081 nan 8.230 nan 0.000 0.430 92 L N 2.390 123.617 121.223 0.006 0.000 2.265 92 L HA 0.469 4.811 4.340 0.002 0.000 0.288 92 L C 0.199 177.109 176.870 0.068 0.000 1.058 92 L CA 0.175 55.023 54.840 0.012 0.000 0.809 92 L CB 0.375 42.401 42.059 -0.056 0.000 1.179 92 L HN 0.645 nan 8.230 nan 0.000 0.429 93 E N 2.693 122.953 120.200 0.100 0.000 2.431 93 E HA 0.559 4.910 4.350 0.002 0.000 0.268 93 E C -0.842 175.833 176.600 0.124 0.000 0.953 93 E CA -1.082 55.383 56.400 0.107 0.000 0.810 93 E CB 1.826 31.584 29.700 0.098 0.000 1.369 93 E HN 0.300 nan 8.360 nan 0.000 0.440 94 M N 0.908 120.579 119.600 0.118 0.000 2.371 94 M HA 0.296 4.777 4.480 0.002 0.000 0.301 94 M C 0.052 176.416 176.300 0.107 0.000 1.173 94 M CA -0.785 54.586 55.300 0.119 0.000 1.020 94 M CB 0.801 33.470 32.600 0.115 0.000 1.490 94 M HN 0.260 nan 8.290 nan 0.000 0.485 95 V N 1.532 121.506 119.914 0.101 0.000 2.637 95 V HA 0.492 4.614 4.120 0.002 0.000 0.296 95 V C 0.363 176.501 176.094 0.073 0.000 1.046 95 V CA 0.017 62.368 62.300 0.084 0.000 1.066 95 V CB 0.654 32.525 31.823 0.079 0.000 0.968 95 V HN 0.993 nan 8.190 nan 0.000 0.483 96 A N 3.580 126.438 122.820 0.063 0.000 2.610 96 A HA 0.991 5.313 4.320 0.002 0.000 0.291 96 A C -0.322 177.287 177.584 0.042 0.000 1.086 96 A CA -0.063 52.006 52.037 0.053 0.000 0.677 96 A CB 2.022 21.059 19.000 0.062 0.000 1.278 96 A HN 1.492 nan 8.150 nan 0.000 0.414 97 G N -0.422 108.397 108.800 0.032 0.000 2.579 97 G HA2 0.562 4.523 3.960 0.002 0.000 0.292 97 G HA3 0.562 4.523 3.960 0.002 0.000 0.292 97 G C -0.932 173.979 174.900 0.020 0.000 1.484 97 G CA -0.437 44.678 45.100 0.026 0.000 0.813 97 G HN 0.979 nan 8.290 nan 0.000 0.515 98 M N 1.009 120.621 119.600 0.020 0.000 2.233 98 M HA 0.474 4.956 4.480 0.002 0.000 0.350 98 M C -0.243 176.067 176.300 0.016 0.000 1.176 98 M CA -0.273 55.037 55.300 0.017 0.000 1.150 98 M CB 0.422 33.038 32.600 0.027 0.000 1.530 98 M HN 0.358 nan 8.290 nan 0.000 0.459 99 I N 3.961 124.543 120.570 0.020 0.000 2.342 99 I HA 0.164 4.335 4.170 0.002 0.000 0.291 99 I C -0.197 175.935 176.117 0.024 0.000 1.010 99 I CA -0.278 61.035 61.300 0.023 0.000 1.308 99 I CB 1.068 39.087 38.000 0.032 0.000 1.400 99 I HN 0.714 nan 8.210 nan 0.000 0.488 100 E N 3.564 123.774 120.200 0.017 0.000 2.259 100 E HA 0.251 4.602 4.350 0.002 0.000 0.257 100 E C -0.550 176.058 176.600 0.014 0.000 0.998 100 E CA -0.887 55.522 56.400 0.015 0.000 0.866 100 E CB 0.704 30.409 29.700 0.008 0.000 1.220 100 E HN 0.382 nan 8.360 nan 0.000 0.415 101 E N 0.300 120.507 120.200 0.012 0.000 2.694 101 E HA 0.063 4.415 4.350 0.002 0.000 0.250 101 E C 0.455 177.059 176.600 0.006 0.000 0.963 101 E CA 1.456 57.862 56.400 0.010 0.000 0.949 101 E CB -0.386 29.319 29.700 0.007 0.000 0.911 101 E HN 0.657 nan 8.360 nan 0.000 0.500 102 G N 3.722 112.525 108.800 0.006 0.000 2.143 102 G HA2 -0.300 3.661 3.960 0.002 0.000 0.248 102 G HA3 -0.300 3.661 3.960 0.002 0.000 0.248 102 G C -0.160 174.741 174.900 0.003 0.000 0.991 102 G CA 0.365 45.466 45.100 0.003 0.000 0.689 102 G HN 0.533 nan 8.290 nan 0.000 0.522 103 E N 0.397 120.599 120.200 0.004 0.000 2.195 103 E HA 0.572 4.923 4.350 0.002 0.000 0.271 103 E C 0.419 177.021 176.600 0.003 0.000 0.923 103 E CA -0.143 56.260 56.400 0.004 0.000 0.790 103 E CB 1.581 31.284 29.700 0.006 0.000 1.155 103 E HN 0.412 nan 8.360 nan 0.000 0.402 104 S N 0.716 116.417 115.700 0.001 0.000 2.652 104 S HA 0.174 4.645 4.470 0.002 0.000 0.270 104 S C 1.153 175.752 174.600 -0.001 0.000 1.243 104 S CA -0.828 57.371 58.200 -0.002 0.000 0.999 104 S CB 1.356 64.555 63.200 -0.001 0.000 0.973 104 S HN 0.293 nan 8.310 nan 0.000 0.544 105 V N 1.204 121.115 119.914 -0.006 0.000 2.407 105 V HA -0.157 3.965 4.120 0.002 0.000 0.248 105 V C 2.756 178.850 176.094 0.000 0.000 1.055 105 V CA 2.383 64.679 62.300 -0.006 0.000 1.049 105 V CB -1.153 30.660 31.823 -0.017 0.000 0.662 105 V HN 1.052 nan 8.190 nan 0.000 0.455 106 E N -0.158 120.043 120.200 0.002 0.000 2.106 106 E HA -0.236 4.115 4.350 0.002 0.000 0.192 106 E C 1.820 178.425 176.600 0.008 0.000 0.984 106 E CA 1.346 57.751 56.400 0.008 0.000 0.806 106 E CB -0.028 29.678 29.700 0.010 0.000 0.750 106 E HN 0.612 nan 8.360 nan 0.000 0.458 107 D N 0.144 120.548 120.400 0.006 0.000 2.084 107 D HA -0.153 4.488 4.640 0.002 0.000 0.194 107 D C 2.096 178.400 176.300 0.007 0.000 0.990 107 D CA 1.213 55.216 54.000 0.005 0.000 0.826 107 D CB -0.317 40.486 40.800 0.004 0.000 0.971 107 D HN 0.119 nan 8.370 nan 0.000 0.453 108 V N 1.659 121.578 119.914 0.008 0.000 2.295 108 V HA -0.243 3.878 4.120 0.002 0.000 0.246 108 V C 2.590 178.693 176.094 0.015 0.000 1.049 108 V CA 1.883 64.189 62.300 0.010 0.000 1.024 108 V CB -0.922 30.907 31.823 0.010 0.000 0.648 108 V HN 0.183 nan 8.190 nan 0.000 0.447 109 A N -0.006 122.823 122.820 0.016 0.000 1.908 109 A HA -0.248 4.073 4.320 0.002 0.000 0.218 109 A C 2.388 179.987 177.584 0.025 0.000 1.181 109 A CA 2.023 54.074 52.037 0.023 0.000 0.627 109 A CB -0.512 18.503 19.000 0.024 0.000 0.818 109 A HN 0.525 nan 8.150 nan 0.000 0.445 110 R N -1.168 119.343 120.500 0.018 0.000 2.092 110 R HA -0.082 4.260 4.340 0.002 0.000 0.231 110 R C 2.552 178.859 176.300 0.013 0.000 1.119 110 R CA 1.386 57.494 56.100 0.014 0.000 0.970 110 R CB -0.300 30.005 30.300 0.007 0.000 0.864 110 R HN 0.608 nan 8.270 nan 0.000 0.440 111 R N 1.092 121.599 120.500 0.012 0.000 2.066 111 R HA -0.122 4.219 4.340 0.002 0.000 0.232 111 R C 1.758 178.068 176.300 0.016 0.000 1.131 111 R CA 1.372 57.478 56.100 0.011 0.000 0.955 111 R CB 0.046 30.351 30.300 0.009 0.000 0.851 111 R HN 0.103 nan 8.270 nan 0.000 0.432 112 E N 0.498 120.710 120.200 0.020 0.000 2.153 112 E HA -0.167 4.184 4.350 0.002 0.000 0.194 112 E C 1.848 178.467 176.600 0.032 0.000 0.988 112 E CA 1.239 57.655 56.400 0.026 0.000 0.811 112 E CB -0.210 29.508 29.700 0.030 0.000 0.746 112 E HN 0.488 nan 8.360 nan 0.000 0.466 113 A N 0.962 123.802 122.820 0.033 0.000 1.972 113 A HA -0.134 4.187 4.320 0.002 0.000 0.219 113 A C 2.275 179.877 177.584 0.031 0.000 1.169 113 A CA 0.961 53.021 52.037 0.038 0.000 0.635 113 A CB -0.486 18.536 19.000 0.037 0.000 0.810 113 A HN 0.161 nan 8.150 nan 0.000 0.446 114 I N 0.020 120.603 120.570 0.022 0.000 2.277 114 I HA -0.213 3.958 4.170 0.002 0.000 0.243 114 I C 2.532 178.660 176.117 0.019 0.000 1.094 114 I CA 1.570 62.880 61.300 0.017 0.000 1.393 114 I CB -0.402 37.604 38.000 0.010 0.000 1.078 114 I HN 0.559 nan 8.210 nan 0.000 0.417 115 E N 0.918 121.130 120.200 0.019 0.000 2.358 115 E HA -0.132 4.219 4.350 0.002 0.000 0.195 115 E C 1.462 178.078 176.600 0.027 0.000 1.010 115 E CA 0.746 57.158 56.400 0.019 0.000 0.856 115 E CB -0.112 29.597 29.700 0.015 0.000 0.795 115 E HN 0.586 nan 8.360 nan 0.000 0.504 116 E N 0.667 120.888 120.200 0.034 0.000 2.162 116 E HA 0.128 4.480 4.350 0.002 0.000 0.193 116 E C 1.406 178.036 176.600 0.050 0.000 0.953 116 E CA 0.693 57.120 56.400 0.045 0.000 0.849 116 E CB 0.412 30.145 29.700 0.054 0.000 0.810 116 E HN 0.287 nan 8.360 nan 0.000 0.470 117 A N 0.320 123.169 122.820 0.048 0.000 2.545 117 A HA 0.430 4.751 4.320 0.002 0.000 0.263 117 A C 1.246 178.852 177.584 0.036 0.000 1.202 117 A CA 0.367 52.434 52.037 0.050 0.000 0.959 117 A CB 0.340 19.380 19.000 0.066 0.000 1.124 117 A HN 0.212 nan 8.150 nan 0.000 0.543 118 G N 0.136 108.953 108.800 0.028 0.000 2.356 118 G HA2 -0.228 3.733 3.960 0.002 0.000 0.296 118 G HA3 -0.228 3.733 3.960 0.002 0.000 0.296 118 G C -0.082 174.829 174.900 0.018 0.000 1.022 118 G CA 0.816 45.928 45.100 0.019 0.000 0.961 118 G HN 0.523 nan 8.290 nan 0.000 0.510 119 L N -0.517 120.718 121.223 0.021 0.000 2.334 119 L HA 0.630 4.971 4.340 0.002 0.000 0.276 119 L C 0.625 177.500 176.870 0.008 0.000 1.014 119 L CA -1.147 53.703 54.840 0.017 0.000 0.815 119 L CB 1.830 43.907 42.059 0.031 0.000 1.268 119 L HN 0.048 nan 8.230 nan 0.000 0.428 120 I N 3.353 123.920 120.570 -0.004 0.000 2.330 120 I HA 0.227 4.399 4.170 0.002 0.000 0.286 120 I C -0.175 175.926 176.117 -0.027 0.000 1.025 120 I CA -0.658 60.633 61.300 -0.014 0.000 1.197 120 I CB 1.567 39.555 38.000 -0.019 0.000 1.358 120 I HN 0.220 nan 8.210 nan 0.000 0.467 121 V N 7.646 127.545 119.914 -0.024 0.000 2.614 121 V HA 0.116 4.237 4.120 0.002 0.000 0.291 121 V C 0.820 176.868 176.094 -0.077 0.000 1.049 121 V CA 0.019 62.294 62.300 -0.041 0.000 1.038 121 V CB 1.127 32.942 31.823 -0.014 0.000 0.980 121 V HN 0.751 nan 8.190 nan 0.000 0.481 122 K N 3.369 123.685 120.400 -0.140 0.000 3.590 122 K HA 0.376 4.697 4.320 0.002 0.000 0.170 122 K C 0.367 176.841 176.600 -0.210 0.000 1.138 122 K CA -0.546 55.630 56.287 -0.183 0.000 1.560 122 K CB 0.117 32.466 32.500 -0.252 0.000 2.149 122 K HN 0.423 nan 8.250 nan 0.000 0.487 123 R N 1.579 121.852 120.500 -0.378 0.000 2.594 123 R HA 0.123 4.464 4.340 0.002 0.000 0.272 123 R C -0.309 175.907 176.300 -0.140 0.000 1.074 123 R CA 0.134 56.054 56.100 -0.300 0.000 1.105 123 R CB 0.901 30.900 30.300 -0.501 0.000 1.008 123 R HN 0.548 nan 8.270 nan 0.000 0.472 124 T N -0.870 113.740 114.554 0.093 0.000 2.916 124 T HA 0.548 4.899 4.350 0.002 0.000 0.292 124 T C -0.707 174.170 174.700 0.295 0.000 1.055 124 T CA -1.085 61.136 62.100 0.201 0.000 1.009 124 T CB 2.203 71.129 68.868 0.096 0.000 1.118 124 T HN 0.456 nan 8.240 nan 0.000 0.497 125 K N 1.816 122.369 120.400 0.255 0.000 2.553 125 K HA 0.439 4.760 4.320 0.002 0.000 0.250 125 K C -2.999 173.592 176.600 -0.015 0.000 0.953 125 K CA -2.161 54.216 56.287 0.149 0.000 0.800 125 K CB 2.176 34.781 32.500 0.175 0.000 1.243 125 K HN 0.425 nan 8.250 nan 0.000 0.435 126 P HA -0.006 nan 4.420 nan 0.000 0.271 126 P C -0.011 177.141 177.300 -0.247 0.000 1.220 126 P CA -0.259 62.773 63.100 -0.112 0.000 0.768 126 P CB 1.566 33.231 31.700 -0.059 0.000 0.848 127 V N 4.236 123.915 119.914 -0.391 0.000 2.602 127 V HA 0.256 4.377 4.120 0.002 0.000 0.235 127 V C 1.056 176.898 176.094 -0.421 0.000 1.087 127 V CA 0.796 62.655 62.300 -0.736 0.000 1.117 127 V CB -0.208 30.945 31.823 -1.117 0.000 0.820 127 V HN 0.493 nan 8.190 nan 0.000 0.490 128 L N -0.914 120.161 121.223 -0.247 0.000 2.672 128 L HA 0.507 4.848 4.340 0.002 0.000 0.256 128 L C -1.354 175.532 176.870 0.026 0.000 0.946 128 L CA -0.172 54.622 54.840 -0.076 0.000 0.889 128 L CB 2.156 44.183 42.059 -0.053 0.000 1.441 128 L HN 0.084 nan 8.230 nan 0.000 0.418 129 S N 2.852 118.582 115.700 0.050 0.000 2.498 129 S HA 0.766 5.237 4.470 0.002 0.000 0.317 129 S C -0.941 173.728 174.600 0.116 0.000 1.090 129 S CA -0.496 57.723 58.200 0.032 0.000 1.089 129 S CB 0.546 63.727 63.200 -0.032 0.000 0.997 129 S HN 0.458 nan 8.310 nan 0.000 0.470 130 F N 3.213 123.151 119.950 -0.020 0.000 2.593 130 F HA 0.752 5.280 4.527 0.002 0.000 0.320 130 F C -1.476 174.326 175.800 0.003 0.000 1.060 130 F CA -1.410 56.587 58.000 -0.005 0.000 0.940 130 F CB 0.936 39.939 39.000 0.004 0.000 1.268 130 F HN 0.284 nan 8.300 nan 0.000 0.475 131 L N 3.218 124.521 121.223 0.133 0.000 2.264 131 L HA 0.476 4.818 4.340 0.002 0.000 0.289 131 L C 1.233 178.221 176.870 0.198 0.000 1.044 131 L CA -0.598 54.269 54.840 0.045 0.000 0.807 131 L CB 1.549 43.639 42.059 0.051 0.000 1.192 131 L HN 1.074 nan 8.230 nan 0.000 0.425 132 A N 2.464 125.346 122.820 0.103 0.000 1.908 132 A HA -0.132 4.190 4.320 0.002 0.000 0.218 132 A C 1.262 178.953 177.584 0.179 0.000 1.181 132 A CA 1.872 54.054 52.037 0.242 0.000 0.627 132 A CB -0.070 19.007 19.000 0.127 0.000 0.818 132 A HN 0.608 nan 8.150 nan 0.000 0.445 133 S N -1.736 114.027 115.700 0.105 0.000 2.891 133 S HA 0.301 4.773 4.470 0.002 0.000 0.141 133 S C -2.346 172.279 174.600 0.042 0.000 0.993 133 S CA -0.220 58.024 58.200 0.073 0.000 1.051 133 S CB 0.731 63.970 63.200 0.064 0.000 1.657 133 S HN 0.188 nan 8.310 nan 0.000 0.482 134 P HA -0.039 nan 4.420 nan 0.000 0.224 134 P C 1.459 178.747 177.300 -0.020 0.000 1.142 134 P CA 1.249 64.349 63.100 0.001 0.000 0.778 134 P CB -0.302 31.402 31.700 0.006 0.000 0.764 135 G N -0.516 108.283 108.800 -0.001 0.000 2.511 135 G HA2 0.015 3.977 3.960 0.002 0.000 0.217 135 G HA3 0.015 3.977 3.960 0.002 0.000 0.217 135 G C 1.462 176.353 174.900 -0.016 0.000 1.133 135 G CA 0.773 45.869 45.100 -0.005 0.000 0.792 135 G HN 0.460 nan 8.290 nan 0.000 0.539 136 G N -1.849 106.946 108.800 -0.008 0.000 2.797 136 G HA2 0.355 4.316 3.960 0.002 0.000 0.209 136 G HA3 0.355 4.316 3.960 0.002 0.000 0.209 136 G C 0.141 175.057 174.900 0.027 0.000 1.080 136 G CA 0.866 45.966 45.100 -0.001 0.000 0.897 136 G HN 0.428 nan 8.290 nan 0.000 0.641 137 T N -0.301 114.271 114.554 0.029 0.000 2.903 137 T HA 0.450 4.801 4.350 0.002 0.000 0.299 137 T C 1.348 176.041 174.700 -0.011 0.000 1.093 137 T CA 0.469 62.599 62.100 0.050 0.000 1.002 137 T CB 1.726 70.676 68.868 0.136 0.000 1.127 137 T HN 0.175 nan 8.240 nan 0.000 0.488 138 S N 1.939 117.619 115.700 -0.032 0.000 2.527 138 S HA 0.106 4.577 4.470 0.002 0.000 0.222 138 S C 0.688 175.338 174.600 0.083 0.000 0.985 138 S CA -0.015 58.196 58.200 0.017 0.000 0.921 138 S CB -0.415 62.820 63.200 0.059 0.000 0.772 138 S HN 0.829 nan 8.310 nan 0.000 0.529 139 E N 2.053 122.241 120.200 -0.020 0.000 2.694 139 E HA -0.060 4.292 4.350 0.002 0.000 0.250 139 E C -0.079 176.543 176.600 0.037 0.000 0.963 139 E CA 0.003 56.392 56.400 -0.018 0.000 0.949 139 E CB 0.322 29.952 29.700 -0.116 0.000 0.911 139 E HN 0.488 nan 8.360 nan 0.000 0.500 140 R N 2.281 122.891 120.500 0.183 0.000 2.599 140 R HA 0.410 4.752 4.340 0.002 0.000 0.295 140 R C -1.613 174.571 176.300 -0.195 0.000 0.963 140 R CA -0.545 55.496 56.100 -0.097 0.000 0.883 140 R CB 1.896 32.086 30.300 -0.183 0.000 1.171 140 R HN 0.297 nan 8.270 nan 0.000 0.450 141 S N 1.947 117.354 115.700 -0.488 0.000 2.594 141 S HA 0.436 4.907 4.470 0.002 0.000 0.296 141 S C -1.284 173.101 174.600 -0.358 0.000 1.124 141 S CA -0.849 57.070 58.200 -0.469 0.000 1.011 141 S CB 1.862 64.622 63.200 -0.733 0.000 1.016 141 S HN 0.619 nan 8.310 nan 0.000 0.485 142 S N 3.037 118.643 115.700 -0.156 0.000 2.429 142 S HA 0.509 4.981 4.470 0.002 0.000 0.302 142 S C -0.077 174.504 174.600 -0.032 0.000 1.115 142 S CA -0.602 57.551 58.200 -0.078 0.000 1.095 142 S CB 0.245 63.404 63.200 -0.068 0.000 0.987 142 S HN 0.575 nan 8.310 nan 0.000 0.474 143 I N 3.788 124.353 120.570 -0.007 0.000 2.428 143 I HA 0.442 4.614 4.170 0.002 0.000 0.296 143 I C 0.064 176.111 176.117 -0.115 0.000 0.985 143 I CA -0.171 61.112 61.300 -0.029 0.000 1.260 143 I CB 1.015 39.002 38.000 -0.022 0.000 1.389 143 I HN 0.362 nan 8.210 nan 0.000 0.484 144 M N 5.088 124.631 119.600 -0.094 0.000 2.619 144 M HA 0.505 4.986 4.480 0.002 0.000 0.297 144 M C -1.167 175.091 176.300 -0.070 0.000 1.229 144 M CA -1.009 54.231 55.300 -0.100 0.000 0.860 144 M CB 2.809 35.398 32.600 -0.020 0.000 1.741 144 M HN 0.166 nan 8.290 nan 0.000 0.462 145 V N 0.786 120.678 119.914 -0.037 0.000 2.394 145 V HA 0.730 4.852 4.120 0.002 0.000 0.282 145 V C 0.337 176.634 176.094 0.338 0.000 1.031 145 V CA -0.712 61.673 62.300 0.141 0.000 0.881 145 V CB 1.018 32.962 31.823 0.203 0.000 0.982 145 V HN 0.980 nan 8.190 nan 0.000 0.451 146 G N 2.615 111.598 108.800 0.307 0.000 2.370 146 G HA2 0.502 4.464 3.960 0.002 0.000 0.317 146 G HA3 0.502 4.464 3.960 0.002 0.000 0.317 146 G C -0.452 174.562 174.900 0.191 0.000 1.162 146 G CA -0.438 44.789 45.100 0.212 0.000 0.922 146 G HN 0.810 nan 8.290 nan 0.000 0.454 147 E N 1.439 121.556 120.200 -0.138 0.000 2.324 147 E HA 0.367 4.718 4.350 0.002 0.000 0.271 147 E C 0.048 176.538 176.600 -0.184 0.000 1.028 147 E CA -0.386 55.784 56.400 -0.383 0.000 0.890 147 E CB 0.898 29.861 29.700 -1.227 0.000 1.004 147 E HN 0.396 nan 8.360 nan 0.000 0.431 148 V N 1.140 121.003 119.914 -0.084 0.000 3.160 148 V HA 0.451 4.572 4.120 0.002 0.000 0.310 148 V C -0.772 175.283 176.094 -0.066 0.000 1.181 148 V CA -1.151 61.115 62.300 -0.058 0.000 1.047 148 V CB 1.959 33.787 31.823 0.009 0.000 1.068 148 V HN 0.674 nan 8.190 nan 0.000 0.441 149 D N 1.245 121.615 120.400 -0.049 0.000 2.427 149 D HA 0.563 5.204 4.640 0.002 0.000 0.226 149 D C 0.974 177.262 176.300 -0.018 0.000 1.076 149 D CA 0.217 54.191 54.000 -0.044 0.000 0.849 149 D CB 1.779 42.555 40.800 -0.040 0.000 1.052 149 D HN 0.941 nan 8.370 nan 0.000 0.515 150 A N 3.048 125.860 122.820 -0.013 0.000 2.131 150 A HA -0.131 4.190 4.320 0.002 0.000 0.220 150 A C 1.851 179.443 177.584 0.013 0.000 1.158 150 A CA 1.369 53.413 52.037 0.013 0.000 0.665 150 A CB -0.250 18.764 19.000 0.022 0.000 0.795 150 A HN 0.599 nan 8.150 nan 0.000 0.460 151 T N -0.291 114.264 114.554 0.001 0.000 3.023 151 T HA -0.064 4.288 4.350 0.002 0.000 0.266 151 T C 1.863 176.564 174.700 0.002 0.000 1.093 151 T CA 1.631 63.732 62.100 0.002 0.000 1.129 151 T CB -0.387 68.479 68.868 -0.003 0.000 0.899 151 T HN 0.789 nan 8.240 nan 0.000 0.491 152 T N -0.134 114.420 114.554 0.000 0.000 3.129 152 T HA 0.539 4.890 4.350 0.002 0.000 0.251 152 T C 0.936 175.640 174.700 0.007 0.000 1.117 152 T CA -0.025 62.075 62.100 -0.000 0.000 1.034 152 T CB -0.303 68.561 68.868 -0.007 0.000 0.968 152 T HN 0.345 nan 8.240 nan 0.000 0.526 153 A N 1.037 123.865 122.820 0.014 0.000 2.429 153 A HA 0.600 4.922 4.320 0.002 0.000 0.242 153 A C 0.556 178.149 177.584 0.015 0.000 1.088 153 A CA -0.271 51.779 52.037 0.022 0.000 0.784 153 A CB 0.205 19.226 19.000 0.035 0.000 1.038 153 A HN 0.492 nan 8.150 nan 0.000 0.501 164 E N -0.157 120.070 120.200 0.046 0.000 2.371 164 E HA 0.041 4.393 4.350 0.002 0.000 0.194 164 E C 0.254 176.906 176.600 0.086 0.000 1.012 164 E CA 0.845 57.278 56.400 0.056 0.000 0.860 164 E CB 0.015 29.742 29.700 0.045 0.000 0.811 164 E HN 0.296 nan 8.360 nan 0.000 0.502 165 D N 0.360 120.809 120.400 0.083 0.000 2.423 165 D HA 0.246 4.888 4.640 0.002 0.000 0.212 165 D C 0.263 176.638 176.300 0.126 0.000 1.060 165 D CA 0.279 54.341 54.000 0.103 0.000 0.872 165 D CB 1.078 41.915 40.800 0.063 0.000 1.012 165 D HN 0.182 nan 8.370 nan 0.000 0.503 166 I N 1.145 121.779 120.570 0.106 0.000 2.478 166 I HA 0.287 4.459 4.170 0.002 0.000 0.287 166 I C -0.302 175.875 176.117 0.100 0.000 1.042 166 I CA -0.753 60.617 61.300 0.117 0.000 1.067 166 I CB 2.770 40.825 38.000 0.091 0.000 1.233 166 I HN -0.358 nan 8.210 nan 0.000 0.431 167 R N 5.104 125.679 120.500 0.124 0.000 2.393 167 R HA 0.680 5.021 4.340 0.002 0.000 0.310 167 R C -1.241 175.078 176.300 0.032 0.000 0.968 167 R CA -0.524 55.603 56.100 0.044 0.000 0.867 167 R CB 1.794 32.109 30.300 0.024 0.000 1.124 167 R HN 0.436 nan 8.270 nan 0.000 0.450 168 V N 4.588 124.469 119.914 -0.056 0.000 2.607 168 V HA 0.243 4.364 4.120 0.002 0.000 0.289 168 V C -0.136 175.855 176.094 -0.172 0.000 1.053 168 V CA -0.174 62.118 62.300 -0.014 0.000 0.996 168 V CB 1.310 33.139 31.823 0.009 0.000 0.995 168 V HN 0.758 nan 8.190 nan 0.000 0.476 169 H N 3.020 122.155 119.070 0.107 0.000 2.906 169 H HA 0.381 4.938 4.556 0.002 0.000 0.324 169 H C -1.126 174.283 175.328 0.136 0.000 0.973 169 H CA -0.405 55.722 56.048 0.131 0.000 1.321 169 H CB 1.992 31.860 29.762 0.177 0.000 1.535 169 H HN 0.384 nan 8.280 nan 0.000 0.518 170 V N 5.087 125.116 119.914 0.191 0.000 2.350 170 V HA 0.277 4.399 4.120 0.002 0.000 0.276 170 V C 0.513 176.686 176.094 0.132 0.000 1.028 170 V CA -0.591 61.795 62.300 0.144 0.000 0.860 170 V CB 1.166 33.042 31.823 0.089 0.000 0.990 170 V HN 0.535 nan 8.190 nan 0.000 0.453 171 V N 2.127 122.105 119.914 0.108 0.000 3.141 171 V HA 0.841 4.962 4.120 0.002 0.000 0.312 171 V C 0.110 176.201 176.094 -0.005 0.000 1.157 171 V CA -0.746 61.563 62.300 0.016 0.000 1.041 171 V CB 2.029 33.793 31.823 -0.098 0.000 1.071 171 V HN 0.805 nan 8.190 nan 0.000 0.441 172 S N 0.953 116.617 115.700 -0.061 0.000 2.593 172 S HA 0.286 4.758 4.470 0.002 0.000 0.269 172 S C 1.051 175.635 174.600 -0.027 0.000 1.334 172 S CA 0.349 58.533 58.200 -0.027 0.000 1.015 172 S CB 0.856 64.025 63.200 -0.051 0.000 0.912 172 S HN 1.129 nan 8.310 nan 0.000 0.541 173 R N 0.801 121.325 120.500 0.039 0.000 2.091 173 R HA -0.131 4.211 4.340 0.002 0.000 0.238 173 R C 1.623 177.897 176.300 -0.043 0.000 1.136 173 R CA 1.669 57.785 56.100 0.028 0.000 0.959 173 R CB -0.362 29.962 30.300 0.040 0.000 0.856 173 R HN 0.800 nan 8.270 nan 0.000 0.437 174 E N 0.473 120.628 120.200 -0.074 0.000 2.110 174 E HA -0.241 4.110 4.350 0.002 0.000 0.193 174 E C 1.917 178.446 176.600 -0.118 0.000 0.988 174 E CA 1.219 57.579 56.400 -0.066 0.000 0.804 174 E CB -0.109 29.548 29.700 -0.071 0.000 0.745 174 E HN 0.390 nan 8.360 nan 0.000 0.458 175 Q N 1.030 120.684 119.800 -0.243 0.000 2.046 175 Q HA -0.056 4.286 4.340 0.002 0.000 0.200 175 Q C 2.011 177.602 176.000 -0.680 0.000 0.975 175 Q CA 1.950 57.426 55.803 -0.544 0.000 0.836 175 Q CB -0.422 27.927 28.738 -0.647 0.000 0.896 175 Q HN 0.187 nan 8.270 nan 0.000 0.428 176 A N -0.456 122.147 122.820 -0.360 0.000 1.883 176 A HA -0.208 4.114 4.320 0.002 0.000 0.217 176 A C 2.075 179.686 177.584 0.044 0.000 1.186 176 A CA 1.646 53.630 52.037 -0.089 0.000 0.624 176 A CB -1.210 17.823 19.000 0.054 0.000 0.822 176 A HN 0.641 nan 8.150 nan 0.000 0.444 177 Y N 0.047 120.298 120.300 -0.082 0.000 2.200 177 Y HA -0.198 4.353 4.550 0.002 0.000 0.290 177 Y C 2.506 178.397 175.900 -0.015 0.000 1.137 177 Y CA 2.250 60.327 58.100 -0.039 0.000 1.163 177 Y CB -0.439 37.973 38.460 -0.080 0.000 0.988 177 Y HN 0.341 nan 8.280 nan 0.000 0.518 178 Q N -0.488 119.223 119.800 -0.149 0.000 2.181 178 Q HA -0.187 4.155 4.340 0.002 0.000 0.205 178 Q C 1.816 177.792 176.000 -0.041 0.000 0.980 178 Q CA 1.912 57.611 55.803 -0.174 0.000 0.862 178 Q CB -0.689 27.975 28.738 -0.123 0.000 0.905 178 Q HN 0.610 nan 8.270 nan 0.000 0.429 179 W N -0.865 120.368 121.300 -0.112 0.000 2.425 179 W HA -0.029 4.633 4.660 0.002 0.000 0.277 179 W C 1.966 178.412 176.519 -0.121 0.000 1.231 179 W CA 0.464 57.755 57.345 -0.091 0.000 1.248 179 W CB -0.791 28.639 29.460 -0.049 0.000 1.117 179 W HN -0.000 nan 8.180 nan 0.000 0.568 180 V N 0.286 120.227 119.914 0.045 0.000 2.379 180 V HA -0.221 3.900 4.120 0.002 0.000 0.245 180 V C 2.348 178.360 176.094 -0.136 0.000 1.044 180 V CA 1.714 63.982 62.300 -0.054 0.000 1.036 180 V CB -0.533 31.231 31.823 -0.098 0.000 0.664 180 V HN -0.003 nan 8.190 nan 0.000 0.453 181 E N 0.332 120.365 120.200 -0.278 0.000 2.110 181 E HA -0.223 4.128 4.350 0.002 0.000 0.193 181 E C 2.010 178.552 176.600 -0.096 0.000 0.988 181 E CA 1.272 57.531 56.400 -0.236 0.000 0.804 181 E CB -0.150 29.355 29.700 -0.326 0.000 0.745 181 E HN 0.714 nan 8.360 nan 0.000 0.458 182 E N -0.682 119.493 120.200 -0.042 0.000 2.489 182 E HA 0.097 4.449 4.350 0.002 0.000 0.193 182 E C 0.996 177.587 176.600 -0.015 0.000 1.057 182 E CA 0.363 56.761 56.400 -0.004 0.000 0.866 182 E CB 0.306 30.037 29.700 0.053 0.000 0.916 182 E HN 0.342 nan 8.360 nan 0.000 0.500 183 G N 1.838 110.623 108.800 -0.023 0.000 2.159 183 G HA2 -0.360 3.601 3.960 0.002 0.000 0.256 183 G HA3 -0.360 3.601 3.960 0.002 0.000 0.256 183 G C 0.891 175.764 174.900 -0.046 0.000 0.977 183 G CA 0.639 45.720 45.100 -0.031 0.000 0.652 183 G HN 0.260 nan 8.290 nan 0.000 0.531 184 K N -0.611 119.754 120.400 -0.059 0.000 2.217 184 K HA 0.240 4.561 4.320 0.002 0.000 0.202 184 K C 0.958 177.480 176.600 -0.130 0.000 1.051 184 K CA 0.708 56.899 56.287 -0.160 0.000 0.952 184 K CB 0.372 32.656 32.500 -0.360 0.000 0.736 184 K HN 0.486 nan 8.250 nan 0.000 0.453 185 I N 2.465 123.020 120.570 -0.024 0.000 2.382 185 I HA 0.042 4.213 4.170 0.002 0.000 0.285 185 I C -0.561 175.563 176.117 0.012 0.000 1.007 185 I CA -0.434 60.875 61.300 0.015 0.000 1.142 185 I CB 1.375 39.438 38.000 0.105 0.000 1.289 185 I HN 0.091 nan 8.210 nan 0.000 0.453 186 D N 3.696 124.099 120.400 0.003 0.000 2.636 186 D HA 0.038 4.679 4.640 0.002 0.000 0.270 186 D C -0.276 176.032 176.300 0.013 0.000 1.430 186 D CA -0.446 53.556 54.000 0.003 0.000 0.796 186 D CB -0.329 40.465 40.800 -0.010 0.000 1.117 186 D HN 0.517 nan 8.370 nan 0.000 0.480 187 N N -0.356 118.361 118.700 0.029 0.000 2.518 187 N HA 0.477 5.218 4.740 0.002 0.000 0.283 187 N C 1.314 176.848 175.510 0.041 0.000 1.119 187 N CA -0.303 52.774 53.050 0.046 0.000 0.983 187 N CB 1.802 40.328 38.487 0.064 0.000 1.139 187 N HN -0.066 nan 8.380 nan 0.000 0.465 188 A N 2.408 125.255 122.820 0.044 0.000 1.903 188 A HA -0.256 4.066 4.320 0.002 0.000 0.219 188 A C 2.255 179.779 177.584 -0.099 0.000 1.191 188 A CA 2.209 54.224 52.037 -0.037 0.000 0.638 188 A CB -1.568 17.442 19.000 0.016 0.000 0.823 188 A HN 0.904 nan 8.150 nan 0.000 0.451 189 A N -0.821 122.076 122.820 0.128 0.000 1.902 189 A HA -0.077 4.244 4.320 0.002 0.000 0.217 189 A C 2.462 180.099 177.584 0.087 0.000 1.181 189 A CA 2.211 54.367 52.037 0.199 0.000 0.623 189 A CB -0.861 18.319 19.000 0.300 0.000 0.818 189 A HN 0.503 nan 8.150 nan 0.000 0.443 190 S N -0.514 115.236 115.700 0.084 0.000 2.371 190 S HA -0.090 4.381 4.470 0.002 0.000 0.224 190 S C 1.884 176.526 174.600 0.070 0.000 1.029 190 S CA 1.263 59.515 58.200 0.087 0.000 0.978 190 S CB -0.444 62.814 63.200 0.096 0.000 0.833 190 S HN 0.327 nan 8.310 nan 0.000 0.466 191 V N 2.266 122.199 119.914 0.032 0.000 2.295 191 V HA -0.167 3.955 4.120 0.002 0.000 0.246 191 V C 2.083 178.190 176.094 0.022 0.000 1.049 191 V CA 1.548 63.864 62.300 0.026 0.000 1.024 191 V CB -0.658 31.158 31.823 -0.012 0.000 0.648 191 V HN 0.438 nan 8.190 nan 0.000 0.447 192 I N 0.293 120.825 120.570 -0.064 0.000 2.202 192 I HA -0.220 3.951 4.170 0.002 0.000 0.242 192 I C 2.678 178.832 176.117 0.062 0.000 1.091 192 I CA 1.508 62.763 61.300 -0.074 0.000 1.368 192 I CB -0.603 37.206 38.000 -0.318 0.000 1.058 192 I HN 0.286 nan 8.210 nan 0.000 0.410 193 A N 0.867 123.725 122.820 0.063 0.000 1.902 193 A HA -0.146 4.175 4.320 0.002 0.000 0.217 193 A C 2.270 179.981 177.584 0.211 0.000 1.181 193 A CA 1.437 53.545 52.037 0.119 0.000 0.623 193 A CB -0.835 18.214 19.000 0.082 0.000 0.818 193 A HN 0.391 nan 8.150 nan 0.000 0.443 194 L N -0.959 120.367 121.223 0.172 0.000 2.217 194 L HA -0.169 4.173 4.340 0.002 0.000 0.211 194 L C 2.795 179.786 176.870 0.202 0.000 1.107 194 L CA 0.994 55.945 54.840 0.184 0.000 0.783 194 L CB -0.424 41.754 42.059 0.197 0.000 0.919 194 L HN 0.480 nan 8.230 nan 0.000 0.442 195 Q N -1.198 118.732 119.800 0.217 0.000 2.123 195 Q HA -0.226 4.115 4.340 0.002 0.000 0.199 195 Q C 2.002 178.077 176.000 0.126 0.000 0.966 195 Q CA 1.634 57.551 55.803 0.189 0.000 0.845 195 Q CB -0.182 28.663 28.738 0.178 0.000 0.907 195 Q HN 0.578 nan 8.270 nan 0.000 0.439 196 W N 1.273 122.589 121.300 0.025 0.000 2.355 196 W HA -0.219 4.442 4.660 0.002 0.000 0.309 196 W C 1.810 178.373 176.519 0.073 0.000 1.206 196 W CA 1.086 58.464 57.345 0.055 0.000 1.284 196 W CB -0.259 29.175 29.460 -0.045 0.000 1.145 196 W HN 0.141 nan 8.180 nan 0.000 0.502 197 L N 1.271 122.604 121.223 0.182 0.000 2.083 197 L HA -0.198 4.143 4.340 0.002 0.000 0.209 197 L C 2.404 179.114 176.870 -0.267 0.000 1.083 197 L CA 2.488 57.251 54.840 -0.128 0.000 0.752 197 L CB -1.300 40.714 42.059 -0.075 0.000 0.899 197 L HN 0.148 nan 8.230 nan 0.000 0.433 198 Q N -0.733 118.915 119.800 -0.253 0.000 2.224 198 Q HA -0.102 4.239 4.340 0.002 0.000 0.203 198 Q C 2.016 177.875 176.000 -0.234 0.000 0.970 198 Q CA 1.677 57.249 55.803 -0.385 0.000 0.865 198 Q CB -0.227 28.023 28.738 -0.813 0.000 0.922 198 Q HN 0.621 nan 8.270 nan 0.000 0.445 199 L N -1.365 119.683 121.223 -0.292 0.000 2.375 199 L HA -0.018 4.324 4.340 0.002 0.000 0.215 199 L C 0.906 177.378 176.870 -0.664 0.000 1.108 199 L CA 0.692 55.284 54.840 -0.413 0.000 0.830 199 L CB 0.058 41.871 42.059 -0.410 0.000 0.959 199 L HN 0.278 nan 8.230 nan 0.000 0.457 200 H N -2.666 116.013 119.070 -0.651 0.000 2.784 200 H HA 0.064 4.622 4.556 0.002 0.000 0.273 200 H C 1.790 176.790 175.328 -0.547 0.000 1.112 200 H CA -0.117 55.501 56.048 -0.716 0.000 1.162 200 H CB 0.085 29.114 29.762 -1.221 0.000 1.586 200 H HN 0.264 nan 8.280 nan 0.000 0.548 201 H N 0.444 119.291 119.070 -0.373 0.000 2.353 201 H HA -0.135 4.423 4.556 0.002 0.000 0.298 201 H C 1.231 176.515 175.328 -0.073 0.000 1.103 201 H CA 1.306 57.209 56.048 -0.241 0.000 1.293 201 H CB 0.163 29.795 29.762 -0.217 0.000 1.372 201 H HN 0.260 nan 8.280 nan 0.000 0.501 202 Q N 1.054 120.480 119.800 -0.624 0.000 2.079 202 Q HA 0.044 4.385 4.340 0.002 0.000 0.200 202 Q C 2.715 178.607 176.000 -0.179 0.000 0.974 202 Q CA 1.535 57.138 55.803 -0.334 0.000 0.840 202 Q CB -0.541 27.964 28.738 -0.388 0.000 0.898 202 Q HN 0.636 nan 8.270 nan 0.000 0.430 203 A N 0.727 123.419 122.820 -0.214 0.000 1.908 203 A HA -0.185 4.136 4.320 0.002 0.000 0.218 203 A C 2.103 179.614 177.584 -0.123 0.000 1.181 203 A CA 1.472 53.423 52.037 -0.144 0.000 0.627 203 A CB -0.717 18.198 19.000 -0.142 0.000 0.818 203 A HN 0.359 nan 8.150 nan 0.000 0.445 204 L N 0.150 121.287 121.223 -0.144 0.000 2.046 204 L HA -0.130 4.211 4.340 0.002 0.000 0.208 204 L C 2.323 179.135 176.870 -0.097 0.000 1.077 204 L CA 2.681 57.393 54.840 -0.214 0.000 0.747 204 L CB -0.620 41.333 42.059 -0.176 0.000 0.896 204 L HN 0.501 nan 8.230 nan 0.000 0.432 205 K N -0.887 119.567 120.400 0.090 0.000 2.097 205 K HA -0.197 4.125 4.320 0.002 0.000 0.206 205 K C 1.750 178.411 176.600 0.101 0.000 1.049 205 K CA 1.607 57.991 56.287 0.161 0.000 0.933 205 K CB -0.077 32.525 32.500 0.170 0.000 0.717 205 K HN 0.401 nan 8.250 nan 0.000 0.442 206 N N 1.136 119.856 118.700 0.033 0.000 2.171 206 N HA -0.160 4.582 4.740 0.002 0.000 0.184 206 N C 1.563 177.105 175.510 0.053 0.000 1.021 206 N CA 1.077 54.146 53.050 0.030 0.000 0.854 206 N CB -0.163 38.319 38.487 -0.008 0.000 0.994 206 N HN 0.394 nan 8.380 nan 0.000 0.426 207 E N -0.680 119.527 120.200 0.012 0.000 2.110 207 E HA -0.142 4.209 4.350 0.002 0.000 0.193 207 E C 0.483 177.221 176.600 0.230 0.000 0.988 207 E CA 0.843 57.265 56.400 0.036 0.000 0.804 207 E CB 0.035 29.664 29.700 -0.118 0.000 0.745 207 E HN 0.353 nan 8.360 nan 0.000 0.458 208 W N 0.591 121.931 121.300 0.066 0.000 3.316 208 W HA 0.436 5.098 4.660 0.002 0.000 0.327 208 W C 0.679 177.213 176.519 0.024 0.000 1.232 208 W CA -0.475 56.899 57.345 0.049 0.000 1.805 208 W CB -0.945 28.552 29.460 0.061 0.000 1.090 208 W HN 0.018 nan 8.180 nan 0.000 0.654 209 A N 0.000 122.950 122.820 0.216 0.000 2.254 209 A HA 0.000 4.321 4.320 0.002 0.000 0.244 209 A CA 0.000 52.111 52.037 0.123 0.000 0.836 209 A CB 0.000 19.051 19.000 0.085 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486