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 3ik6_1_E DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.609 176.600 0.016 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 5 T N 2.914 117.479 114.554 0.019 0.000 2.834 5 T HA 0.121 4.469 4.350 -0.003 0.000 0.298 5 T C 0.102 174.803 174.700 0.002 0.000 0.966 5 T CA -0.325 61.797 62.100 0.037 0.000 1.141 5 T CB 0.790 69.675 68.868 0.029 0.000 0.905 5 T HN 0.282 nan 8.240 nan 0.000 0.535 6 V N 4.995 124.905 119.914 -0.006 0.000 2.508 6 V HA 0.114 4.232 4.120 -0.003 0.000 0.281 6 V C 0.463 176.546 176.094 -0.018 0.000 1.041 6 V CA -0.482 61.743 62.300 -0.125 0.000 1.016 6 V CB 1.113 32.654 31.823 -0.471 0.000 0.984 6 V HN 0.661 nan 8.190 nan 0.000 0.478 7 V N 6.682 126.568 119.914 -0.046 0.000 2.408 7 V HA 0.233 4.351 4.120 -0.003 0.000 0.267 7 V C 0.116 176.200 176.094 -0.018 0.000 1.047 7 V CA -0.271 62.023 62.300 -0.010 0.000 0.937 7 V CB 1.422 33.231 31.823 -0.023 0.000 0.999 7 V HN 0.605 nan 8.190 nan 0.000 0.472 8 V N 4.447 124.380 119.914 0.031 0.000 2.370 8 V HA 0.340 4.459 4.120 -0.003 0.000 0.283 8 V C 0.438 176.515 176.094 -0.028 0.000 1.023 8 V CA -0.263 62.042 62.300 0.008 0.000 0.857 8 V CB 1.746 33.613 31.823 0.073 0.000 0.985 8 V HN 0.910 nan 8.190 nan 0.000 0.443 9 T N 3.907 118.427 114.554 -0.058 0.000 2.799 9 T HA 0.582 4.930 4.350 -0.003 0.000 0.286 9 T C -0.185 174.453 174.700 -0.104 0.000 0.973 9 T CA 0.112 62.164 62.100 -0.079 0.000 1.035 9 T CB 1.168 69.991 68.868 -0.074 0.000 0.932 9 T HN 0.910 nan 8.240 nan 0.000 0.469 10 T N 3.750 118.219 114.554 -0.142 0.000 2.647 10 T HA 0.716 5.064 4.350 -0.003 0.000 0.295 10 T C -1.665 172.907 174.700 -0.213 0.000 1.126 10 T CA -0.698 61.298 62.100 -0.173 0.000 1.040 10 T CB 1.177 69.935 68.868 -0.183 0.000 1.472 10 T HN 0.689 nan 8.240 nan 0.000 0.500 11 I N 1.321 121.750 120.570 -0.236 0.000 2.722 11 I HA 0.506 4.674 4.170 -0.003 0.000 0.295 11 I C -1.235 174.768 176.117 -0.191 0.000 1.161 11 I CA -1.222 59.924 61.300 -0.256 0.000 1.032 11 I CB 1.782 39.527 38.000 -0.425 0.000 1.244 11 I HN 0.570 nan 8.210 nan 0.000 0.421 12 L N 6.067 127.203 121.223 -0.145 0.000 2.433 12 L HA 0.266 4.604 4.340 -0.003 0.000 0.284 12 L C -0.645 176.198 176.870 -0.045 0.000 1.120 12 L CA 0.410 55.199 54.840 -0.086 0.000 0.879 12 L CB -0.069 41.958 42.059 -0.053 0.000 1.232 12 L HN 0.483 nan 8.230 nan 0.000 0.454 13 E N 2.170 122.359 120.200 -0.019 0.000 2.317 13 E HA 0.250 4.598 4.350 -0.003 0.000 0.270 13 E C -1.082 175.533 176.600 0.024 0.000 0.899 13 E CA -0.344 56.089 56.400 0.054 0.000 0.814 13 E CB 1.410 31.180 29.700 0.117 0.000 1.296 13 E HN 0.341 nan 8.360 nan 0.000 0.404 14 S N 5.657 121.309 115.700 -0.081 0.000 2.549 14 S HA 0.260 4.728 4.470 -0.003 0.000 0.279 14 S C -1.900 172.219 174.600 -0.802 0.000 1.321 14 S CA -0.751 57.228 58.200 -0.369 0.000 1.054 14 S CB 0.877 63.938 63.200 -0.232 0.000 0.899 14 S HN 0.501 nan 8.310 nan 0.000 0.497 15 P HA 0.237 nan 4.420 nan 0.000 0.262 15 P C -0.173 176.613 177.300 -0.857 0.000 1.651 15 P CA -0.153 62.289 63.100 -1.097 0.000 1.119 15 P CB -0.046 30.858 31.700 -1.327 0.000 1.552 16 Y N 0.042 120.084 120.300 -0.431 0.000 2.184 16 Y HA 0.008 4.556 4.550 -0.003 0.000 0.290 16 Y C 1.385 177.117 175.900 -0.279 0.000 1.129 16 Y CA 1.068 59.026 58.100 -0.236 0.000 1.144 16 Y CB -0.129 38.269 38.460 -0.104 0.000 0.995 16 Y HN -0.229 nan 8.280 nan 0.000 0.513 17 V N 1.078 120.938 119.914 -0.091 0.000 2.612 17 V HA 0.379 4.497 4.120 -0.003 0.000 0.301 17 V C -0.604 175.427 176.094 -0.105 0.000 1.059 17 V CA -0.949 61.272 62.300 -0.131 0.000 0.886 17 V CB 1.786 33.525 31.823 -0.140 0.000 1.007 17 V HN 0.090 nan 8.190 nan 0.000 0.426 18 M N 3.763 123.320 119.600 -0.071 0.000 2.593 18 M HA 0.631 5.109 4.480 -0.003 0.000 0.290 18 M C -0.930 175.417 176.300 0.079 0.000 1.244 18 M CA -0.856 54.437 55.300 -0.013 0.000 0.857 18 M CB 2.490 35.064 32.600 -0.044 0.000 1.738 18 M HN 0.501 nan 8.290 nan 0.000 0.461 19 M N 2.014 121.641 119.600 0.045 0.000 2.200 19 M HA 0.248 4.726 4.480 -0.003 0.000 0.355 19 M C -0.349 175.989 176.300 0.064 0.000 1.283 19 M CA 0.339 55.635 55.300 -0.007 0.000 1.124 19 M CB 0.396 32.871 32.600 -0.208 0.000 1.625 19 M HN 0.310 nan 8.290 nan 0.000 0.463 20 K N 2.764 123.210 120.400 0.077 0.000 2.436 20 K HA -0.036 4.282 4.320 -0.003 0.000 0.275 20 K C 0.867 177.565 176.600 0.164 0.000 0.999 20 K CA 0.034 56.389 56.287 0.113 0.000 0.980 20 K CB 0.534 33.082 32.500 0.079 0.000 0.919 20 K HN 0.591 nan 8.250 nan 0.000 0.484 21 K N 1.816 122.290 120.400 0.123 0.000 2.286 21 K HA -0.174 4.144 4.320 -0.003 0.000 0.203 21 K C 0.645 177.275 176.600 0.051 0.000 1.045 21 K CA 1.617 57.967 56.287 0.104 0.000 0.935 21 K CB 0.096 32.638 32.500 0.069 0.000 0.737 21 K HN 0.526 nan 8.250 nan 0.000 0.460 22 N N -0.299 118.418 118.700 0.029 0.000 2.458 22 N HA -0.027 4.711 4.740 -0.003 0.000 0.274 22 N C 0.421 175.886 175.510 -0.076 0.000 1.242 22 N CA -0.163 52.857 53.050 -0.050 0.000 0.904 22 N CB -0.395 38.076 38.487 -0.026 0.000 1.206 22 N HN 0.380 nan 8.380 nan 0.000 0.510 23 H N -0.377 118.667 119.070 -0.044 0.000 2.319 23 H HA -0.116 4.438 4.556 -0.003 0.000 0.297 23 H C 1.491 176.771 175.328 -0.080 0.000 1.097 23 H CA 1.802 57.798 56.048 -0.086 0.000 1.285 23 H CB -0.150 29.547 29.762 -0.109 0.000 1.368 23 H HN 0.283 nan 8.280 nan 0.000 0.495 24 E N 0.089 120.104 120.200 -0.308 0.000 2.338 24 E HA -0.034 4.314 4.350 -0.003 0.000 0.197 24 E C 1.024 177.568 176.600 -0.093 0.000 1.007 24 E CA 0.611 56.916 56.400 -0.159 0.000 0.849 24 E CB 0.036 29.611 29.700 -0.209 0.000 0.774 24 E HN 0.476 nan 8.360 nan 0.000 0.506 25 M N 0.278 119.822 119.600 -0.093 0.000 2.493 25 M HA 0.267 4.746 4.480 -0.003 0.000 0.244 25 M C -0.417 175.857 176.300 -0.043 0.000 1.182 25 M CA 0.172 55.437 55.300 -0.059 0.000 0.981 25 M CB -0.251 32.317 32.600 -0.054 0.000 1.551 25 M HN -0.023 nan 8.290 nan 0.000 0.476 26 L N -0.937 120.259 121.223 -0.044 0.000 2.283 26 L HA 0.567 4.905 4.340 -0.003 0.000 0.259 26 L C 0.009 176.849 176.870 -0.049 0.000 1.027 26 L CA -0.753 54.062 54.840 -0.042 0.000 0.828 26 L CB 2.297 44.330 42.059 -0.043 0.000 1.380 26 L HN 0.008 nan 8.230 nan 0.000 0.425 27 E N -0.587 119.584 120.200 -0.049 0.000 2.343 27 E HA 0.537 4.885 4.350 -0.003 0.000 0.270 27 E C -0.157 176.412 176.600 -0.053 0.000 0.895 27 E CA -0.021 56.350 56.400 -0.048 0.000 0.767 27 E CB 2.411 32.092 29.700 -0.031 0.000 1.248 27 E HN 0.777 nan 8.360 nan 0.000 0.440 28 G N 2.432 111.207 108.800 -0.042 0.000 2.596 28 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.295 28 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.295 28 G C 0.634 175.534 174.900 0.000 0.000 1.240 28 G CA 0.537 45.626 45.100 -0.018 0.000 0.985 28 G HN 0.620 nan 8.290 nan 0.000 0.555 29 N N 1.547 120.254 118.700 0.012 0.000 2.364 29 N HA -0.023 4.715 4.740 -0.003 0.000 0.183 29 N C 1.905 177.460 175.510 0.076 0.000 1.022 29 N CA 1.449 54.558 53.050 0.097 0.000 0.883 29 N CB -0.218 38.262 38.487 -0.013 0.000 0.965 29 N HN 0.582 nan 8.380 nan 0.000 0.438 30 E N 0.670 120.864 120.200 -0.009 0.000 2.338 30 E HA -0.067 4.281 4.350 -0.003 0.000 0.197 30 E C 1.607 178.166 176.600 -0.068 0.000 1.007 30 E CA 0.320 56.712 56.400 -0.013 0.000 0.849 30 E CB -0.076 29.613 29.700 -0.019 0.000 0.774 30 E HN 0.437 nan 8.360 nan 0.000 0.506 31 R N -0.392 119.974 120.500 -0.224 0.000 2.189 31 R HA -0.039 4.299 4.340 -0.003 0.000 0.218 31 R C 0.238 176.303 176.300 -0.392 0.000 1.074 31 R CA 0.649 56.520 56.100 -0.380 0.000 0.991 31 R CB 0.060 29.951 30.300 -0.682 0.000 0.883 31 R HN 0.111 nan 8.270 nan 0.000 0.457 32 Y N 0.448 120.764 120.300 0.028 0.000 2.496 32 Y HA 0.299 4.848 4.550 -0.003 0.000 0.331 32 Y C 0.156 176.066 175.900 0.015 0.000 1.140 32 Y CA -1.436 56.667 58.100 0.004 0.000 1.166 32 Y CB 1.253 39.707 38.460 -0.011 0.000 1.249 32 Y HN 0.004 nan 8.280 nan 0.000 0.479 33 E N 0.083 120.371 120.200 0.147 0.000 2.413 33 E HA 0.819 5.168 4.350 -0.003 0.000 0.277 33 E C -0.766 175.680 176.600 -0.257 0.000 0.958 33 E CA -1.153 55.280 56.400 0.055 0.000 0.779 33 E CB 2.577 32.391 29.700 0.190 0.000 1.278 33 E HN 0.900 nan 8.360 nan 0.000 0.456 34 G N 0.203 108.600 108.800 -0.671 0.000 2.369 34 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.307 34 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.307 34 G C -0.566 173.603 174.900 -1.218 0.000 1.327 34 G CA -0.326 43.867 45.100 -1.513 0.000 0.963 34 G HN 0.622 nan 8.290 nan 0.000 0.590 35 Y N -0.134 119.305 120.300 -1.435 0.000 2.114 35 Y HA -0.189 4.359 4.550 -0.003 0.000 0.282 35 Y C 2.970 178.775 175.900 -0.159 0.000 1.165 35 Y CA 3.214 61.001 58.100 -0.522 0.000 1.148 35 Y CB -0.384 38.007 38.460 -0.116 0.000 0.972 35 Y HN 0.551 nan 8.280 nan 0.000 0.504 36 C N -1.215 118.150 119.300 0.107 0.000 2.464 36 C HA -0.053 4.405 4.460 -0.003 0.000 0.278 36 C C 2.760 177.699 174.990 -0.085 0.000 1.375 36 C CA 0.769 59.817 59.018 0.050 0.000 1.761 36 C CB -1.083 26.726 27.740 0.115 0.000 1.944 36 C HN 0.505 nan 8.230 nan 0.000 0.509 37 V N 1.120 120.974 119.914 -0.100 0.000 2.358 37 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 37 V C 2.085 178.172 176.094 -0.012 0.000 1.047 37 V CA 2.142 64.424 62.300 -0.030 0.000 1.035 37 V CB -0.605 31.223 31.823 0.009 0.000 0.658 37 V HN 0.451 nan 8.190 nan 0.000 0.452 38 D N -0.152 120.227 120.400 -0.035 0.000 2.117 38 D HA -0.121 4.517 4.640 -0.003 0.000 0.198 38 D C 1.928 178.168 176.300 -0.101 0.000 0.982 38 D CA 0.944 54.946 54.000 0.004 0.000 0.828 38 D CB -0.266 40.598 40.800 0.106 0.000 0.967 38 D HN 0.313 nan 8.370 nan 0.000 0.464 39 L N 0.983 122.072 121.223 -0.223 0.000 2.046 39 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 39 L C 2.088 178.821 176.870 -0.228 0.000 1.077 39 L CA 1.678 56.351 54.840 -0.278 0.000 0.747 39 L CB -0.944 40.868 42.059 -0.413 0.000 0.896 39 L HN -0.028 nan 8.230 nan 0.000 0.432 40 A N -0.374 122.316 122.820 -0.216 0.000 1.883 40 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 40 A C 2.492 179.832 177.584 -0.407 0.000 1.186 40 A CA 2.086 53.939 52.037 -0.307 0.000 0.624 40 A CB -1.287 17.545 19.000 -0.280 0.000 0.822 40 A HN 0.587 nan 8.150 nan 0.000 0.444 41 A N -0.459 122.249 122.820 -0.187 0.000 1.884 41 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 41 A C 2.042 179.564 177.584 -0.103 0.000 1.197 41 A CA 1.967 53.980 52.037 -0.040 0.000 0.637 41 A CB -0.549 18.496 19.000 0.074 0.000 0.827 41 A HN 0.551 nan 8.150 nan 0.000 0.450 42 E N -0.487 119.660 120.200 -0.088 0.000 2.015 42 E HA -0.127 4.221 4.350 -0.003 0.000 0.191 42 E C 2.159 178.728 176.600 -0.052 0.000 0.991 42 E CA 0.988 57.380 56.400 -0.013 0.000 0.802 42 E CB -0.409 29.293 29.700 0.004 0.000 0.759 42 E HN 0.513 nan 8.360 nan 0.000 0.447 43 I N 1.463 121.943 120.570 -0.150 0.000 2.147 43 I HA -0.333 3.835 4.170 -0.003 0.000 0.245 43 I C 2.486 178.376 176.117 -0.378 0.000 1.059 43 I CA 1.636 62.826 61.300 -0.182 0.000 1.320 43 I CB -1.517 36.389 38.000 -0.157 0.000 1.021 43 I HN 0.009 nan 8.210 nan 0.000 0.415 44 A N 0.439 122.881 122.820 -0.630 0.000 1.898 44 A HA -0.248 4.070 4.320 -0.003 0.000 0.216 44 A C 2.469 179.670 177.584 -0.637 0.000 1.181 44 A CA 1.945 53.271 52.037 -1.186 0.000 0.620 44 A CB -0.562 17.903 19.000 -0.891 0.000 0.819 44 A HN 0.496 nan 8.150 nan 0.000 0.442 45 K N -1.089 119.126 120.400 -0.308 0.000 2.026 45 K HA -0.219 4.099 4.320 -0.003 0.000 0.208 45 K C 1.885 178.340 176.600 -0.241 0.000 1.048 45 K CA 1.679 57.837 56.287 -0.214 0.000 0.929 45 K CB -0.410 31.998 32.500 -0.154 0.000 0.713 45 K HN 0.643 nan 8.250 nan 0.000 0.439 46 H N -0.705 118.255 119.070 -0.183 0.000 2.495 46 H HA -0.028 4.527 4.556 -0.003 0.000 0.287 46 H C 1.889 177.143 175.328 -0.123 0.000 1.033 46 H CA 1.280 57.253 56.048 -0.124 0.000 1.307 46 H CB 0.184 29.888 29.762 -0.097 0.000 1.401 46 H HN 0.354 nan 8.280 nan 0.000 0.555 47 C N -0.480 118.755 119.300 -0.108 0.000 2.634 47 C HA 0.241 4.699 4.460 -0.003 0.000 0.268 47 C C 1.613 176.570 174.990 -0.054 0.000 1.322 47 C CA 0.642 59.622 59.018 -0.063 0.000 1.737 47 C CB -0.262 27.466 27.740 -0.021 0.000 1.976 47 C HN 0.793 nan 8.230 nan 0.000 0.547 48 G N 1.698 110.397 108.800 -0.167 0.000 2.248 48 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.263 48 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.263 48 G C -0.344 174.583 174.900 0.044 0.000 1.082 48 G CA 0.423 45.483 45.100 -0.067 0.000 0.863 48 G HN 0.723 nan 8.290 nan 0.000 0.495 49 F N -1.645 118.332 119.950 0.044 0.000 2.603 49 F HA 0.885 5.410 4.527 -0.003 0.000 0.317 49 F C -0.150 175.728 175.800 0.130 0.000 1.066 49 F CA -2.591 55.448 58.000 0.065 0.000 0.941 49 F CB 1.257 40.287 39.000 0.049 0.000 1.291 49 F HN 0.019 nan 8.300 nan 0.000 0.472 50 K N 1.500 122.175 120.400 0.458 0.000 2.118 50 K HA 0.486 4.804 4.320 -0.003 0.000 0.267 50 K C -1.537 175.361 176.600 0.498 0.000 0.991 50 K CA -0.691 55.816 56.287 0.367 0.000 0.916 50 K CB 1.566 34.159 32.500 0.155 0.000 1.041 50 K HN 0.816 nan 8.250 nan 0.000 0.455 51 Y N -1.267 119.159 120.300 0.211 0.000 2.615 51 Y HA 0.559 5.108 4.550 -0.003 0.000 0.341 51 Y C -1.333 174.623 175.900 0.093 0.000 1.089 51 Y CA -1.483 56.717 58.100 0.166 0.000 1.049 51 Y CB 1.283 39.907 38.460 0.274 0.000 1.296 51 Y HN 0.381 nan 8.280 nan 0.000 0.470 52 K N 2.462 122.930 120.400 0.113 0.000 2.507 52 K HA 0.568 4.886 4.320 -0.003 0.000 0.252 52 K C -1.846 174.831 176.600 0.128 0.000 0.943 52 K CA -0.589 55.713 56.287 0.025 0.000 0.808 52 K CB 1.313 33.822 32.500 0.016 0.000 1.142 52 K HN 0.881 nan 8.250 nan 0.000 0.426 53 L N 3.606 124.911 121.223 0.137 0.000 2.367 53 L HA 0.320 4.658 4.340 -0.003 0.000 0.275 53 L C 0.215 177.095 176.870 0.017 0.000 1.129 53 L CA -0.231 54.660 54.840 0.084 0.000 0.839 53 L CB 1.165 43.257 42.059 0.054 0.000 1.133 53 L HN 0.773 nan 8.230 nan 0.000 0.453 54 T N 1.201 115.721 114.554 -0.057 0.000 2.928 54 T HA 0.496 4.844 4.350 -0.003 0.000 0.296 54 T C -0.398 174.227 174.700 -0.126 0.000 1.000 54 T CA -0.867 61.200 62.100 -0.054 0.000 0.989 54 T CB 1.263 70.122 68.868 -0.014 0.000 1.005 54 T HN 0.167 nan 8.240 nan 0.000 0.442 55 I N 3.811 124.300 120.570 -0.135 0.000 2.556 55 I HA 0.159 4.327 4.170 -0.003 0.000 0.284 55 I C 1.232 177.296 176.117 -0.089 0.000 1.114 55 I CA -0.771 60.443 61.300 -0.144 0.000 1.418 55 I CB 0.839 38.772 38.000 -0.110 0.000 1.394 55 I HN 0.650 nan 8.210 nan 0.000 0.552 56 V N 7.547 127.397 119.914 -0.106 0.000 2.617 56 V HA 0.103 4.221 4.120 -0.003 0.000 0.304 56 V C 1.569 177.632 176.094 -0.052 0.000 1.040 56 V CA 0.832 63.087 62.300 -0.077 0.000 1.149 56 V CB 1.079 32.842 31.823 -0.100 0.000 0.914 56 V HN 1.031 nan 8.190 nan 0.000 0.487 57 G N 4.825 113.609 108.800 -0.026 0.000 2.459 57 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.217 57 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.217 57 G C 0.924 175.818 174.900 -0.010 0.000 1.183 57 G CA 0.923 46.016 45.100 -0.012 0.000 0.776 57 G HN 0.988 nan 8.290 nan 0.000 0.552 58 D N -0.301 120.097 120.400 -0.004 0.000 2.349 58 D HA 0.188 4.826 4.640 -0.003 0.000 0.224 58 D C 1.731 178.028 176.300 -0.004 0.000 1.029 58 D CA 0.692 54.694 54.000 0.004 0.000 0.879 58 D CB -0.734 40.078 40.800 0.021 0.000 0.906 58 D HN 0.577 nan 8.370 nan 0.000 0.528 59 G N 0.169 108.948 108.800 -0.034 0.000 2.179 59 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.257 59 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.257 59 G C 0.054 174.911 174.900 -0.071 0.000 1.010 59 G CA 0.511 45.575 45.100 -0.061 0.000 0.736 59 G HN 0.508 nan 8.290 nan 0.000 0.513 60 K N -1.819 118.548 120.400 -0.055 0.000 2.238 60 K HA 0.638 4.956 4.320 -0.003 0.000 0.239 60 K C 0.648 177.206 176.600 -0.069 0.000 0.987 60 K CA -1.069 55.220 56.287 0.004 0.000 0.857 60 K CB 1.078 33.627 32.500 0.082 0.000 1.154 60 K HN 0.004 nan 8.250 nan 0.000 0.439 61 Y N 0.237 120.567 120.300 0.051 0.000 2.231 61 Y HA 0.140 4.688 4.550 -0.002 0.000 0.294 61 Y C 1.031 176.980 175.900 0.082 0.000 1.120 61 Y CA 0.913 59.040 58.100 0.045 0.000 1.141 61 Y CB 0.652 39.137 38.460 0.041 0.000 1.022 61 Y HN 0.766 nan 8.280 nan 0.000 0.523 62 G N -0.602 108.374 108.800 0.294 0.000 2.196 62 G HA2 0.487 4.445 3.960 -0.003 0.000 0.215 62 G HA3 0.487 4.445 3.960 -0.003 0.000 0.215 62 G C -1.726 173.422 174.900 0.414 0.000 1.640 62 G CA -0.460 44.828 45.100 0.314 0.000 0.946 62 G HN 0.426 nan 8.290 nan 0.000 0.710 63 A N 2.107 125.170 122.820 0.404 0.000 2.587 63 A HA 0.931 5.249 4.320 -0.003 0.000 0.293 63 A C -0.359 177.160 177.584 -0.110 0.000 1.087 63 A CA -0.847 51.322 52.037 0.221 0.000 0.692 63 A CB 1.775 20.828 19.000 0.088 0.000 1.291 63 A HN 1.074 nan 8.150 nan 0.000 0.407 64 R N 1.405 121.505 120.500 -0.668 0.000 2.207 64 R HA 0.236 4.575 4.340 -0.003 0.000 0.334 64 R C -0.705 175.352 176.300 -0.405 0.000 1.013 64 R CA -0.459 55.097 56.100 -0.906 0.000 0.858 64 R CB 0.583 29.987 30.300 -1.493 0.000 1.094 64 R HN 0.824 nan 8.270 nan 0.000 0.457 65 D N 3.683 123.932 120.400 -0.252 0.000 2.472 65 D HA -0.069 4.569 4.640 -0.003 0.000 0.248 65 D C 0.712 176.924 176.300 -0.147 0.000 1.174 65 D CA 0.364 54.278 54.000 -0.143 0.000 0.883 65 D CB 1.322 42.071 40.800 -0.085 0.000 1.149 65 D HN 0.708 nan 8.370 nan 0.000 0.488 66 A N 3.723 126.477 122.820 -0.109 0.000 1.972 66 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 66 A C 1.933 179.477 177.584 -0.067 0.000 1.169 66 A CA 2.398 54.382 52.037 -0.089 0.000 0.635 66 A CB -0.654 18.313 19.000 -0.056 0.000 0.810 66 A HN 0.756 nan 8.150 nan 0.000 0.446 67 D N -1.168 119.200 120.400 -0.055 0.000 2.154 67 D HA -0.044 4.594 4.640 -0.003 0.000 0.211 67 D C 2.164 178.439 176.300 -0.042 0.000 0.977 67 D CA 2.074 56.051 54.000 -0.039 0.000 0.869 67 D CB -1.223 39.560 40.800 -0.029 0.000 1.022 67 D HN 0.622 nan 8.370 nan 0.000 0.461 68 T N -3.339 111.187 114.554 -0.046 0.000 3.055 68 T HA 0.041 4.389 4.350 -0.003 0.000 0.265 68 T C 1.194 175.867 174.700 -0.046 0.000 1.111 68 T CA 1.348 63.424 62.100 -0.039 0.000 1.118 68 T CB 0.021 68.867 68.868 -0.036 0.000 0.909 68 T HN 0.285 nan 8.240 nan 0.000 0.501 69 K N 0.136 120.486 120.400 -0.084 0.000 3.341 69 K HA -0.122 4.196 4.320 -0.003 0.000 0.305 69 K C -0.150 176.388 176.600 -0.103 0.000 1.270 69 K CA 0.445 56.659 56.287 -0.121 0.000 0.897 69 K CB -2.458 30.004 32.500 -0.064 0.000 1.264 69 K HN 0.583 nan 8.250 nan 0.000 0.468 70 I N 0.698 121.236 120.570 -0.053 0.000 2.371 70 I HA 0.115 4.283 4.170 -0.003 0.000 0.290 70 I C 0.707 176.880 176.117 0.092 0.000 1.028 70 I CA -0.592 60.755 61.300 0.078 0.000 1.345 70 I CB 0.411 38.422 38.000 0.018 0.000 1.407 70 I HN -0.018 nan 8.210 nan 0.000 0.501 71 W N 6.715 128.192 121.300 0.294 0.000 2.266 71 W HA 0.136 4.793 4.660 -0.005 0.000 0.317 71 W C 0.563 177.219 176.519 0.227 0.000 1.310 71 W CA -0.197 57.269 57.345 0.202 0.000 1.207 71 W CB 0.418 29.928 29.460 0.082 0.000 1.199 71 W HN 0.529 nan 8.180 nan 0.000 0.544 72 N N 1.877 120.804 118.700 0.379 0.000 2.725 72 N HA 0.771 5.509 4.740 -0.003 0.000 0.312 72 N C 0.615 176.260 175.510 0.226 0.000 1.295 72 N CA 0.083 53.283 53.050 0.250 0.000 0.914 72 N CB -0.043 38.532 38.487 0.148 0.000 1.177 72 N HN 0.680 nan 8.380 nan 0.000 0.601 73 G N -0.684 108.198 108.800 0.136 0.000 2.601 73 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.261 73 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.261 73 G C 0.681 175.608 174.900 0.045 0.000 1.289 73 G CA 0.545 45.692 45.100 0.078 0.000 0.920 73 G HN 0.667 nan 8.290 nan 0.000 0.571 74 M N -0.591 119.005 119.600 -0.007 0.000 2.159 74 M HA -0.108 4.370 4.480 -0.003 0.000 0.263 74 M C 2.815 179.083 176.300 -0.052 0.000 1.063 74 M CA 2.075 57.350 55.300 -0.042 0.000 1.110 74 M CB -0.542 32.015 32.600 -0.071 0.000 1.374 74 M HN 0.399 nan 8.290 nan 0.000 0.411 75 V N 0.236 120.126 119.914 -0.039 0.000 2.287 75 V HA -0.235 3.884 4.120 -0.003 0.000 0.248 75 V C 2.569 178.550 176.094 -0.189 0.000 1.053 75 V CA 2.244 64.438 62.300 -0.178 0.000 1.027 75 V CB -1.753 29.933 31.823 -0.229 0.000 0.646 75 V HN 0.641 nan 8.190 nan 0.000 0.447 76 G N -0.328 108.487 108.800 0.026 0.000 2.440 76 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 76 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 76 G C 1.435 176.397 174.900 0.102 0.000 1.154 76 G CA 0.787 45.977 45.100 0.150 0.000 0.767 76 G HN 0.530 nan 8.290 nan 0.000 0.552 77 E N 0.446 120.679 120.200 0.055 0.000 2.118 77 E HA -0.099 4.249 4.350 -0.003 0.000 0.195 77 E C 2.644 179.218 176.600 -0.043 0.000 0.992 77 E CA 0.695 57.112 56.400 0.029 0.000 0.804 77 E CB -0.269 29.426 29.700 -0.007 0.000 0.741 77 E HN 0.471 nan 8.360 nan 0.000 0.458 78 L N 0.309 121.455 121.223 -0.127 0.000 2.044 78 L HA -0.109 4.230 4.340 -0.003 0.000 0.205 78 L C 2.609 179.336 176.870 -0.238 0.000 1.075 78 L CA 0.564 55.295 54.840 -0.182 0.000 0.747 78 L CB -0.486 41.430 42.059 -0.238 0.000 0.903 78 L HN -0.042 nan 8.230 nan 0.000 0.435 79 V N -0.962 118.726 119.914 -0.376 0.000 2.407 79 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 79 V C 1.719 177.526 176.094 -0.479 0.000 1.055 79 V CA 1.728 63.704 62.300 -0.539 0.000 1.049 79 V CB -0.627 30.687 31.823 -0.848 0.000 0.662 79 V HN 0.375 nan 8.190 nan 0.000 0.455 80 Y N 0.086 120.367 120.300 -0.031 0.000 2.468 80 Y HA 0.498 5.046 4.550 -0.003 0.000 0.268 80 Y C 1.772 177.658 175.900 -0.022 0.000 1.177 80 Y CA 0.013 58.108 58.100 -0.010 0.000 1.265 80 Y CB -0.123 38.346 38.460 0.014 0.000 1.103 80 Y HN 0.283 nan 8.280 nan 0.000 0.522 81 G N 0.162 108.983 108.800 0.034 0.000 2.136 81 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.242 81 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.242 81 G C 1.241 176.148 174.900 0.011 0.000 0.989 81 G CA 0.354 45.458 45.100 0.007 0.000 0.682 81 G HN 0.257 nan 8.290 nan 0.000 0.522 82 K N -0.355 120.059 120.400 0.023 0.000 2.314 82 K HA 0.512 4.830 4.320 -0.003 0.000 0.198 82 K C 1.145 177.736 176.600 -0.015 0.000 1.045 82 K CA 1.177 57.472 56.287 0.013 0.000 0.988 82 K CB 0.496 33.016 32.500 0.033 0.000 0.783 82 K HN 1.095 nan 8.250 nan 0.000 0.484 83 A N 0.843 123.641 122.820 -0.036 0.000 2.475 83 A HA 0.411 4.729 4.320 -0.003 0.000 0.301 83 A C -0.321 177.213 177.584 -0.083 0.000 1.059 83 A CA -0.656 51.347 52.037 -0.056 0.000 0.710 83 A CB 1.302 20.266 19.000 -0.060 0.000 1.288 83 A HN -0.091 nan 8.150 nan 0.000 0.408 84 D N 0.124 120.466 120.400 -0.097 0.000 2.271 84 D HA 0.172 4.810 4.640 -0.003 0.000 0.206 84 D C 0.147 176.359 176.300 -0.146 0.000 0.967 84 D CA 1.343 55.265 54.000 -0.130 0.000 0.867 84 D CB 0.616 41.318 40.800 -0.164 0.000 0.960 84 D HN 0.503 nan 8.370 nan 0.000 0.509 85 I N -0.564 119.929 120.570 -0.128 0.000 2.828 85 I HA 0.412 4.580 4.170 -0.003 0.000 0.295 85 I C -2.078 173.984 176.117 -0.092 0.000 1.459 85 I CA -0.798 60.431 61.300 -0.118 0.000 1.015 85 I CB 2.118 40.044 38.000 -0.123 0.000 1.345 85 I HN -0.208 nan 8.210 nan 0.000 0.449 86 A N 7.794 130.564 122.820 -0.083 0.000 2.304 86 A HA 0.784 5.103 4.320 -0.003 0.000 0.314 86 A C -1.082 176.488 177.584 -0.023 0.000 1.187 86 A CA -0.422 51.579 52.037 -0.060 0.000 0.810 86 A CB 0.659 19.621 19.000 -0.064 0.000 1.183 86 A HN 0.550 nan 8.150 nan 0.000 0.487 87 I N 2.585 123.130 120.570 -0.042 0.000 2.405 87 I HA 0.616 4.784 4.170 -0.003 0.000 0.280 87 I C 0.224 176.316 176.117 -0.043 0.000 1.027 87 I CA 0.045 61.315 61.300 -0.050 0.000 1.161 87 I CB 1.221 39.158 38.000 -0.106 0.000 1.300 87 I HN 0.799 nan 8.210 nan 0.000 0.463 88 A N 7.629 130.464 122.820 0.024 0.000 2.566 88 A HA 0.642 4.960 4.320 -0.003 0.000 0.290 88 A C -2.812 174.723 177.584 -0.082 0.000 1.071 88 A CA -0.942 51.067 52.037 -0.045 0.000 0.658 88 A CB 1.296 20.239 19.000 -0.095 0.000 1.285 88 A HN 0.359 nan 8.150 nan 0.000 0.427 89 P HA 0.238 nan 4.420 nan 0.000 0.235 89 P C -0.714 176.149 177.300 -0.728 0.000 1.765 89 P CA 0.267 62.580 63.100 -1.311 0.000 1.034 89 P CB -0.460 30.186 31.700 -1.757 0.000 1.984 90 L N 2.171 123.280 121.223 -0.190 0.000 2.255 90 L HA 0.317 4.655 4.340 -0.003 0.000 0.289 90 L C 0.096 177.055 176.870 0.148 0.000 1.046 90 L CA 0.051 54.965 54.840 0.124 0.000 0.816 90 L CB 0.778 43.004 42.059 0.277 0.000 1.197 90 L HN -0.053 nan 8.230 nan 0.000 0.427 91 T N 6.303 120.916 114.554 0.099 0.000 2.888 91 T HA 0.305 4.653 4.350 -0.003 0.000 0.301 91 T C 0.566 175.085 174.700 -0.302 0.000 1.001 91 T CA 0.049 62.140 62.100 -0.017 0.000 1.147 91 T CB 0.021 68.858 68.868 -0.051 0.000 0.931 91 T HN 0.411 nan 8.240 nan 0.000 0.541 92 I N 4.395 124.614 120.570 -0.586 0.000 2.517 92 I HA 0.208 4.376 4.170 -0.003 0.000 0.285 92 I C 1.105 176.961 176.117 -0.434 0.000 1.106 92 I CA 0.071 60.778 61.300 -0.988 0.000 1.402 92 I CB 0.107 37.618 38.000 -0.816 0.000 1.399 92 I HN 0.726 nan 8.210 nan 0.000 0.535 93 T N 2.753 117.155 114.554 -0.252 0.000 2.896 93 T HA 0.312 4.660 4.350 -0.003 0.000 0.297 93 T C 0.436 175.153 174.700 0.029 0.000 1.108 93 T CA -0.905 61.156 62.100 -0.064 0.000 1.004 93 T CB 1.722 70.594 68.868 0.007 0.000 1.159 93 T HN 0.366 nan 8.240 nan 0.000 0.499 94 L N 2.502 123.741 121.223 0.028 0.000 2.012 94 L HA -0.038 4.300 4.340 -0.003 0.000 0.210 94 L C 2.662 179.587 176.870 0.092 0.000 1.073 94 L CA 2.681 57.551 54.840 0.050 0.000 0.748 94 L CB -0.960 41.117 42.059 0.029 0.000 0.891 94 L HN 0.799 nan 8.230 nan 0.000 0.431 95 V N -2.567 117.419 119.914 0.121 0.000 2.490 95 V HA -0.194 3.924 4.120 -0.003 0.000 0.250 95 V C 2.530 178.757 176.094 0.222 0.000 1.061 95 V CA 1.847 64.266 62.300 0.199 0.000 1.064 95 V CB -1.036 30.938 31.823 0.252 0.000 0.670 95 V HN 0.482 nan 8.190 nan 0.000 0.461 96 R N 0.312 120.915 120.500 0.172 0.000 2.127 96 R HA -0.000 4.338 4.340 -0.003 0.000 0.217 96 R C 2.332 178.659 176.300 0.045 0.000 1.074 96 R CA 1.198 57.324 56.100 0.044 0.000 0.991 96 R CB -0.264 30.167 30.300 0.219 0.000 0.895 96 R HN 0.586 nan 8.270 nan 0.000 0.450 97 E N 1.414 121.720 120.200 0.178 0.000 2.268 97 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 97 E C 1.087 177.708 176.600 0.034 0.000 0.995 97 E CA 1.192 57.683 56.400 0.153 0.000 0.836 97 E CB 0.156 29.957 29.700 0.169 0.000 0.763 97 E HN 0.320 nan 8.360 nan 0.000 0.491 98 E N -0.865 119.353 120.200 0.031 0.000 2.285 98 E HA -0.067 4.281 4.350 -0.003 0.000 0.194 98 E C 1.630 178.212 176.600 -0.030 0.000 0.997 98 E CA 1.066 57.478 56.400 0.020 0.000 0.845 98 E CB 0.452 30.191 29.700 0.065 0.000 0.782 98 E HN 0.360 nan 8.360 nan 0.000 0.491 99 V N -1.617 118.228 119.914 -0.115 0.000 3.612 99 V HA 0.292 4.410 4.120 -0.003 0.000 0.268 99 V C 0.646 176.557 176.094 -0.305 0.000 1.365 99 V CA -0.376 61.796 62.300 -0.213 0.000 1.044 99 V CB -0.197 31.431 31.823 -0.324 0.000 0.820 99 V HN 0.121 nan 8.190 nan 0.000 0.444 100 I N -2.565 117.807 120.570 -0.330 0.000 3.074 100 I HA 0.738 4.906 4.170 -0.003 0.000 0.310 100 I C -1.622 174.286 176.117 -0.348 0.000 1.153 100 I CA -0.771 60.297 61.300 -0.386 0.000 0.993 100 I CB 2.369 40.039 38.000 -0.550 0.000 1.237 100 I HN -0.191 nan 8.210 nan 0.000 0.443 101 D N 2.620 122.820 120.400 -0.332 0.000 2.177 101 D HA 0.513 5.152 4.640 -0.003 0.000 0.247 101 D C -1.231 174.879 176.300 -0.317 0.000 1.063 101 D CA 0.314 54.183 54.000 -0.218 0.000 0.867 101 D CB 1.773 42.499 40.800 -0.124 0.000 1.168 101 D HN 0.285 nan 8.370 nan 0.000 0.445 102 F N 0.571 120.505 119.950 -0.026 0.000 2.508 102 F HA 0.226 4.752 4.527 -0.003 0.000 0.325 102 F C 1.184 176.994 175.800 0.016 0.000 1.090 102 F CA -0.844 57.156 58.000 -0.000 0.000 0.945 102 F CB 1.427 40.426 39.000 -0.001 0.000 1.156 102 F HN 0.136 nan 8.300 nan 0.000 0.463 103 S N 2.443 118.296 115.700 0.255 0.000 2.596 103 S HA 0.291 4.759 4.470 -0.003 0.000 0.260 103 S C -0.013 174.683 174.600 0.161 0.000 1.336 103 S CA -1.033 57.272 58.200 0.176 0.000 0.993 103 S CB 0.443 63.749 63.200 0.178 0.000 0.923 103 S HN 0.406 nan 8.310 nan 0.000 0.567 104 K N 1.342 121.805 120.400 0.105 0.000 2.440 104 K HA 0.201 4.519 4.320 -0.003 0.000 0.270 104 K C -2.514 174.134 176.600 0.080 0.000 0.980 104 K CA -1.454 54.871 56.287 0.065 0.000 0.953 104 K CB -0.758 31.769 32.500 0.045 0.000 0.925 104 K HN 0.474 nan 8.250 nan 0.000 0.497 105 P HA -0.042 nan 4.420 nan 0.000 0.265 105 P C 0.192 177.505 177.300 0.021 0.000 1.193 105 P CA 0.150 63.207 63.100 -0.072 0.000 0.765 105 P CB 0.047 31.650 31.700 -0.161 0.000 0.823 106 F N 1.328 121.324 119.950 0.078 0.000 2.727 106 F HA 0.511 5.037 4.527 -0.002 0.000 0.302 106 F C 0.376 176.249 175.800 0.121 0.000 1.097 106 F CA -0.248 57.818 58.000 0.111 0.000 1.330 106 F CB 0.187 39.285 39.000 0.163 0.000 1.084 106 F HN 0.124 nan 8.300 nan 0.000 0.578 107 M N 0.614 120.017 119.600 -0.328 0.000 2.373 107 M HA 0.371 4.849 4.480 -0.003 0.000 0.290 107 M C -1.463 174.590 176.300 -0.411 0.000 1.143 107 M CA -0.456 54.688 55.300 -0.260 0.000 0.949 107 M CB 1.994 34.490 32.600 -0.173 0.000 1.756 107 M HN -0.061 nan 8.290 nan 0.000 0.494 108 S N 4.742 120.252 115.700 -0.316 0.000 2.617 108 S HA 0.949 5.417 4.470 -0.003 0.000 0.283 108 S C -1.106 173.265 174.600 -0.381 0.000 1.189 108 S CA -0.644 57.356 58.200 -0.334 0.000 1.036 108 S CB 0.993 64.064 63.200 -0.214 0.000 1.014 108 S HN 0.709 nan 8.310 nan 0.000 0.522 109 L N 0.677 121.663 121.223 -0.395 0.000 2.999 109 L HA 0.936 5.274 4.340 -0.003 0.000 0.274 109 L C -0.592 176.094 176.870 -0.306 0.000 1.044 109 L CA -0.687 53.941 54.840 -0.354 0.000 0.943 109 L CB 0.805 42.579 42.059 -0.474 0.000 1.522 109 L HN 0.845 nan 8.230 nan 0.000 0.400 110 G N 0.112 108.761 108.800 -0.252 0.000 2.690 110 G HA2 0.638 4.597 3.960 -0.003 0.000 0.291 110 G HA3 0.638 4.597 3.960 -0.003 0.000 0.291 110 G C -1.140 173.604 174.900 -0.261 0.000 1.403 110 G CA -0.870 44.068 45.100 -0.270 0.000 0.864 110 G HN 0.667 nan 8.290 nan 0.000 0.480 111 I N 1.627 121.981 120.570 -0.359 0.000 2.648 111 I HA 0.294 4.462 4.170 -0.003 0.000 0.284 111 I C 0.887 176.879 176.117 -0.208 0.000 1.153 111 I CA 0.439 61.548 61.300 -0.319 0.000 1.426 111 I CB 0.993 38.683 38.000 -0.516 0.000 1.381 111 I HN 0.589 nan 8.210 nan 0.000 0.571 112 S N 6.201 121.826 115.700 -0.125 0.000 2.685 112 S HA 0.718 5.186 4.470 -0.003 0.000 0.282 112 S C -0.761 173.811 174.600 -0.046 0.000 1.159 112 S CA -0.987 57.172 58.200 -0.069 0.000 0.833 112 S CB 1.740 64.916 63.200 -0.040 0.000 1.151 112 S HN 0.391 nan 8.310 nan 0.000 0.485 113 I N 1.576 122.133 120.570 -0.021 0.000 2.354 113 I HA 0.406 4.574 4.170 -0.003 0.000 0.292 113 I C -0.255 175.871 176.117 0.014 0.000 0.989 113 I CA -0.499 60.791 61.300 -0.017 0.000 1.188 113 I CB 1.693 39.679 38.000 -0.023 0.000 1.342 113 I HN 0.649 nan 8.210 nan 0.000 0.457 114 M N 8.619 128.243 119.600 0.041 0.000 2.205 114 M HA 0.627 5.105 4.480 -0.003 0.000 0.344 114 M C -1.138 175.214 176.300 0.086 0.000 1.085 114 M CA -0.472 54.883 55.300 0.092 0.000 1.001 114 M CB 1.172 33.875 32.600 0.173 0.000 1.626 114 M HN 0.630 nan 8.290 nan 0.000 0.442 115 I N 1.081 121.692 120.570 0.069 0.000 2.957 115 I HA 0.644 4.812 4.170 -0.003 0.000 0.310 115 I C -0.917 175.242 176.117 0.070 0.000 1.063 115 I CA -1.255 60.081 61.300 0.060 0.000 1.033 115 I CB 1.736 39.756 38.000 0.032 0.000 1.230 115 I HN 0.611 nan 8.210 nan 0.000 0.447 116 K N 2.793 123.235 120.400 0.071 0.000 2.350 116 K HA 0.200 4.518 4.320 -0.003 0.000 0.279 116 K C -0.415 176.213 176.600 0.046 0.000 1.027 116 K CA 0.011 56.335 56.287 0.063 0.000 0.969 116 K CB 0.615 33.155 32.500 0.065 0.000 0.954 116 K HN 0.556 nan 8.250 nan 0.000 0.474 117 K N 2.215 122.639 120.400 0.041 0.000 2.511 117 K HA 0.049 4.367 4.320 -0.003 0.000 0.280 117 K C 0.744 177.360 176.600 0.028 0.000 1.008 117 K CA 1.380 57.686 56.287 0.032 0.000 1.050 117 K CB 0.190 32.708 32.500 0.029 0.000 0.889 117 K HN 0.894 nan 8.250 nan 0.000 0.484 118 G N 2.176 110.990 108.800 0.023 0.000 2.194 118 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.236 118 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.236 118 G C 0.204 175.116 174.900 0.019 0.000 0.987 118 G CA 0.013 45.124 45.100 0.019 0.000 0.635 118 G HN 0.592 nan 8.290 nan 0.000 0.520 119 T N 3.013 117.580 114.554 0.022 0.000 2.888 119 T HA 0.425 4.773 4.350 -0.003 0.000 0.301 119 T C -1.651 173.055 174.700 0.011 0.000 1.001 119 T CA 0.035 62.147 62.100 0.020 0.000 1.147 119 T CB 1.331 70.214 68.868 0.025 0.000 0.931 119 T HN 0.071 nan 8.240 nan 0.000 0.541 120 P HA 0.237 nan 4.420 nan 0.000 0.246 120 P C -0.749 176.547 177.300 -0.007 0.000 1.675 120 P CA 0.154 63.255 63.100 0.001 0.000 0.908 120 P CB -0.274 31.427 31.700 0.002 0.000 1.890 121 I N 0.647 121.211 120.570 -0.010 0.000 2.569 121 I HA 0.193 4.362 4.170 -0.003 0.000 0.290 121 I C 0.826 176.933 176.117 -0.018 0.000 1.088 121 I CA -0.440 60.846 61.300 -0.023 0.000 1.047 121 I CB 2.439 40.417 38.000 -0.037 0.000 1.237 121 I HN 0.004 nan 8.210 nan 0.000 0.421 122 E N 2.925 123.114 120.200 -0.020 0.000 2.601 122 E HA 0.166 4.514 4.350 -0.003 0.000 0.219 122 E C -0.206 176.388 176.600 -0.010 0.000 0.964 122 E CA 0.024 56.417 56.400 -0.011 0.000 1.050 122 E CB 1.031 30.726 29.700 -0.008 0.000 1.068 122 E HN 0.719 nan 8.360 nan 0.000 0.496 123 S N -1.742 113.947 115.700 -0.019 0.000 2.627 123 S HA 0.478 4.946 4.470 -0.003 0.000 0.268 123 S C 0.586 175.176 174.600 -0.017 0.000 1.130 123 S CA -0.381 57.816 58.200 -0.005 0.000 0.819 123 S CB 0.832 64.033 63.200 0.003 0.000 1.100 123 S HN -0.041 nan 8.310 nan 0.000 0.465 124 A N 0.918 123.760 122.820 0.036 0.000 1.877 124 A HA -0.064 4.255 4.320 -0.003 0.000 0.216 124 A C 1.953 179.541 177.584 0.007 0.000 1.186 124 A CA 2.083 54.159 52.037 0.065 0.000 0.620 124 A CB -1.357 17.823 19.000 0.301 0.000 0.822 124 A HN 1.004 nan 8.150 nan 0.000 0.443 125 E N -0.279 119.925 120.200 0.007 0.000 2.097 125 E HA -0.282 4.066 4.350 -0.003 0.000 0.196 125 E C 1.327 177.904 176.600 -0.039 0.000 1.000 125 E CA 1.577 57.962 56.400 -0.024 0.000 0.804 125 E CB -0.182 29.500 29.700 -0.030 0.000 0.740 125 E HN 0.538 nan 8.360 nan 0.000 0.454 126 D N 0.454 120.827 120.400 -0.045 0.000 2.097 126 D HA -0.158 4.480 4.640 -0.003 0.000 0.195 126 D C 2.095 178.340 176.300 -0.091 0.000 0.989 126 D CA 0.866 54.833 54.000 -0.055 0.000 0.827 126 D CB -0.276 40.496 40.800 -0.047 0.000 0.966 126 D HN 0.250 nan 8.370 nan 0.000 0.456 127 L N 0.872 121.999 121.223 -0.160 0.000 2.042 127 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 127 L C 2.465 179.200 176.870 -0.227 0.000 1.076 127 L CA 1.558 56.209 54.840 -0.315 0.000 0.749 127 L CB -0.527 41.138 42.059 -0.657 0.000 0.893 127 L HN 0.104 nan 8.230 nan 0.000 0.432 128 S N -0.995 114.629 115.700 -0.128 0.000 2.453 128 S HA -0.133 4.335 4.470 -0.003 0.000 0.231 128 S C 1.662 176.259 174.600 -0.005 0.000 1.005 128 S CA 0.612 58.809 58.200 -0.005 0.000 0.949 128 S CB -0.228 62.997 63.200 0.041 0.000 0.774 128 S HN 0.389 nan 8.310 nan 0.000 0.510 129 K N 0.970 121.353 120.400 -0.028 0.000 2.417 129 K HA 0.141 4.460 4.320 -0.003 0.000 0.196 129 K C 0.295 176.880 176.600 -0.024 0.000 1.023 129 K CA 0.072 56.347 56.287 -0.020 0.000 1.122 129 K CB 0.141 32.628 32.500 -0.022 0.000 0.850 129 K HN 0.699 nan 8.250 nan 0.000 0.521 130 Q N -2.230 117.549 119.800 -0.035 0.000 2.615 130 Q HA 0.251 4.589 4.340 -0.003 0.000 0.298 130 Q C 0.283 176.247 176.000 -0.061 0.000 1.023 130 Q CA -0.862 54.919 55.803 -0.036 0.000 0.768 130 Q CB 1.346 30.067 28.738 -0.029 0.000 1.500 130 Q HN -0.120 nan 8.270 nan 0.000 0.441 131 T N -2.212 112.310 114.554 -0.053 0.000 3.028 131 T HA 0.115 4.463 4.350 -0.003 0.000 0.262 131 T C 0.855 175.535 174.700 -0.033 0.000 0.916 131 T CA 0.717 62.769 62.100 -0.079 0.000 0.873 131 T CB 0.071 68.911 68.868 -0.047 0.000 1.232 131 T HN 0.606 nan 8.240 nan 0.000 0.529 132 E N 1.136 121.331 120.200 -0.009 0.000 2.110 132 E HA 0.099 4.447 4.350 -0.003 0.000 0.193 132 E C 0.137 176.755 176.600 0.030 0.000 0.988 132 E CA 0.979 57.387 56.400 0.012 0.000 0.804 132 E CB -0.140 29.567 29.700 0.012 0.000 0.745 132 E HN 0.663 nan 8.360 nan 0.000 0.458 133 I N 1.322 121.912 120.570 0.032 0.000 2.312 133 I HA 0.298 4.466 4.170 -0.003 0.000 0.290 133 I C 0.012 176.194 176.117 0.109 0.000 1.008 133 I CA -0.755 60.586 61.300 0.068 0.000 1.226 133 I CB 1.365 39.395 38.000 0.051 0.000 1.371 133 I HN 0.079 nan 8.210 nan 0.000 0.468 134 A N 6.981 129.885 122.820 0.140 0.000 2.313 134 A HA 0.638 4.956 4.320 -0.003 0.000 0.261 134 A C -0.869 176.794 177.584 0.132 0.000 1.090 134 A CA 0.115 52.252 52.037 0.167 0.000 0.807 134 A CB 0.342 19.504 19.000 0.270 0.000 1.055 134 A HN 0.718 nan 8.150 nan 0.000 0.492 135 Y N -2.487 117.835 120.300 0.036 0.000 2.592 135 Y HA 0.722 5.270 4.550 -0.003 0.000 0.334 135 Y C -0.114 175.740 175.900 -0.077 0.000 1.136 135 Y CA -0.535 57.423 58.100 -0.237 0.000 1.042 135 Y CB 0.684 39.033 38.460 -0.185 0.000 1.325 135 Y HN 1.189 nan 8.280 nan 0.000 0.457 136 G N 0.098 108.913 108.800 0.025 0.000 2.606 136 G HA2 0.629 4.587 3.960 -0.003 0.000 0.300 136 G HA3 0.629 4.587 3.960 -0.003 0.000 0.300 136 G C -1.333 173.748 174.900 0.301 0.000 1.360 136 G CA -0.398 44.747 45.100 0.075 0.000 0.783 136 G HN 1.213 nan 8.290 nan 0.000 0.484 137 T N -2.519 112.311 114.554 0.459 0.000 2.831 137 T HA 0.687 5.035 4.350 -0.003 0.000 0.287 137 T C -0.582 174.493 174.700 0.625 0.000 1.070 137 T CA -0.674 61.699 62.100 0.454 0.000 1.010 137 T CB 1.528 70.630 68.868 0.389 0.000 1.264 137 T HN 1.011 nan 8.240 nan 0.000 0.532 138 L N 1.635 123.122 121.223 0.440 0.000 2.426 138 L HA 0.424 4.763 4.340 -0.003 0.000 0.271 138 L C 0.040 177.080 176.870 0.284 0.000 1.169 138 L CA 0.124 55.198 54.840 0.390 0.000 0.836 138 L CB 0.033 42.263 42.059 0.284 0.000 1.112 138 L HN 0.703 nan 8.230 nan 0.000 0.465 139 D N 2.055 122.597 120.400 0.235 0.000 2.341 139 D HA 0.145 4.783 4.640 -0.003 0.000 0.245 139 D C 0.267 176.627 176.300 0.099 0.000 1.106 139 D CA 0.621 54.682 54.000 0.101 0.000 0.905 139 D CB 1.075 41.933 40.800 0.098 0.000 1.202 139 D HN 0.694 nan 8.370 nan 0.000 0.426 140 S N 0.214 115.941 115.700 0.045 0.000 3.706 140 S HA -0.086 4.382 4.470 -0.003 0.000 0.363 140 S C 0.237 174.913 174.600 0.127 0.000 0.999 140 S CA 0.680 58.929 58.200 0.080 0.000 1.143 140 S CB -1.217 62.044 63.200 0.103 0.000 0.902 140 S HN 0.736 nan 8.310 nan 0.000 0.476 141 G N 0.240 109.090 108.800 0.084 0.000 2.798 141 G HA2 0.631 4.590 3.960 -0.003 0.000 0.286 141 G HA3 0.631 4.590 3.960 -0.003 0.000 0.286 141 G C 0.608 175.524 174.900 0.027 0.000 1.389 141 G CA 0.087 45.214 45.100 0.045 0.000 0.894 141 G HN 0.669 nan 8.290 nan 0.000 0.488 142 S N -1.222 114.469 115.700 -0.016 0.000 2.428 142 S HA -0.085 4.383 4.470 -0.003 0.000 0.230 142 S C 2.000 176.606 174.600 0.010 0.000 1.014 142 S CA 1.988 60.185 58.200 -0.005 0.000 0.957 142 S CB -0.398 62.778 63.200 -0.040 0.000 0.784 142 S HN 0.463 nan 8.310 nan 0.000 0.499 143 T N 2.315 116.874 114.554 0.009 0.000 2.737 143 T HA -0.036 4.312 4.350 -0.003 0.000 0.265 143 T C 1.743 176.595 174.700 0.254 0.000 1.038 143 T CA 1.550 63.699 62.100 0.081 0.000 1.144 143 T CB -0.295 68.613 68.868 0.068 0.000 0.866 143 T HN 0.519 nan 8.240 nan 0.000 0.434 144 K N 0.739 121.253 120.400 0.191 0.000 2.032 144 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 144 K C 2.302 178.900 176.600 -0.004 0.000 1.048 144 K CA 1.240 57.630 56.287 0.172 0.000 0.927 144 K CB 0.014 32.538 32.500 0.041 0.000 0.712 144 K HN 0.117 nan 8.250 nan 0.000 0.441 145 E N 0.191 120.369 120.200 -0.037 0.000 2.118 145 E HA -0.207 4.141 4.350 -0.003 0.000 0.195 145 E C 1.718 178.234 176.600 -0.140 0.000 0.992 145 E CA 0.948 57.276 56.400 -0.120 0.000 0.804 145 E CB -0.364 29.306 29.700 -0.049 0.000 0.741 145 E HN 0.375 nan 8.360 nan 0.000 0.458 146 F N 0.371 120.198 119.950 -0.206 0.000 2.126 146 F HA -0.229 4.296 4.527 -0.003 0.000 0.299 146 F C 1.974 177.537 175.800 -0.394 0.000 1.096 146 F CA 1.356 59.163 58.000 -0.322 0.000 1.255 146 F CB -0.282 38.460 39.000 -0.430 0.000 0.997 146 F HN -0.088 nan 8.300 nan 0.000 0.479 147 F N 0.452 120.311 119.950 -0.151 0.000 2.163 147 F HA -0.009 4.518 4.527 -0.001 0.000 0.297 147 F C 2.693 178.073 175.800 -0.700 0.000 1.094 147 F CA 1.534 59.409 58.000 -0.207 0.000 1.290 147 F CB -0.837 38.278 39.000 0.192 0.000 1.017 147 F HN -0.152 nan 8.300 nan 0.000 0.483 148 R N 0.341 120.204 120.500 -1.061 0.000 2.127 148 R HA -0.139 4.199 4.340 -0.003 0.000 0.238 148 R C 1.700 177.563 176.300 -0.728 0.000 1.134 148 R CA 1.250 56.357 56.100 -1.656 0.000 0.975 148 R CB 0.027 29.624 30.300 -1.171 0.000 0.865 148 R HN 0.074 nan 8.270 nan 0.000 0.447 149 R N -0.111 120.096 120.500 -0.487 0.000 2.308 149 R HA 0.153 4.492 4.340 -0.003 0.000 0.202 149 R C 0.657 176.789 176.300 -0.280 0.000 0.898 149 R CA 0.092 56.009 56.100 -0.306 0.000 1.046 149 R CB 0.027 30.180 30.300 -0.245 0.000 1.026 149 R HN 0.024 nan 8.270 nan 0.000 0.512 150 S N 1.228 116.700 115.700 -0.380 0.000 2.568 150 S HA 0.059 4.527 4.470 -0.003 0.000 0.282 150 S C 0.888 175.418 174.600 -0.118 0.000 1.338 150 S CA 0.064 58.059 58.200 -0.342 0.000 1.045 150 S CB 0.617 63.533 63.200 -0.474 0.000 0.873 150 S HN -0.008 nan 8.310 nan 0.000 0.516 151 K N 3.006 123.359 120.400 -0.079 0.000 2.374 151 K HA 0.303 4.621 4.320 -0.003 0.000 0.202 151 K C 0.025 176.619 176.600 -0.009 0.000 1.040 151 K CA 0.032 56.304 56.287 -0.024 0.000 1.085 151 K CB -0.018 32.465 32.500 -0.028 0.000 0.873 151 K HN 0.600 nan 8.250 nan 0.000 0.539 152 I N 1.416 121.984 120.570 -0.003 0.000 2.556 152 I HA -0.045 4.124 4.170 -0.003 0.000 0.284 152 I C 1.673 177.743 176.117 -0.079 0.000 1.114 152 I CA -0.222 61.046 61.300 -0.054 0.000 1.418 152 I CB 1.307 39.261 38.000 -0.076 0.000 1.394 152 I HN 0.026 nan 8.210 nan 0.000 0.552 153 A N 6.045 128.804 122.820 -0.101 0.000 1.883 153 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 153 A C 2.245 179.797 177.584 -0.054 0.000 1.186 153 A CA 2.096 54.101 52.037 -0.054 0.000 0.624 153 A CB -0.729 18.239 19.000 -0.053 0.000 0.822 153 A HN 0.672 nan 8.150 nan 0.000 0.444 154 V N -0.969 118.826 119.914 -0.198 0.000 2.343 154 V HA -0.208 3.910 4.120 -0.003 0.000 0.247 154 V C 2.252 178.394 176.094 0.081 0.000 1.051 154 V CA 2.456 64.667 62.300 -0.148 0.000 1.036 154 V CB -0.729 30.908 31.823 -0.311 0.000 0.654 154 V HN 0.506 nan 8.190 nan 0.000 0.451 155 F N 0.528 120.594 119.950 0.193 0.000 2.187 155 F HA 0.023 4.547 4.527 -0.005 0.000 0.295 155 F C 2.360 178.379 175.800 0.364 0.000 1.091 155 F CA 1.238 59.430 58.000 0.321 0.000 1.308 155 F CB -1.347 37.705 39.000 0.087 0.000 1.030 155 F HN 0.264 nan 8.300 nan 0.000 0.487 156 D N 0.937 121.555 120.400 0.363 0.000 2.116 156 D HA -0.235 4.404 4.640 -0.003 0.000 0.193 156 D C 2.179 178.686 176.300 0.345 0.000 0.998 156 D CA 1.467 55.658 54.000 0.319 0.000 0.836 156 D CB -0.138 40.767 40.800 0.175 0.000 0.951 156 D HN 0.271 nan 8.370 nan 0.000 0.449 157 K N -0.528 120.031 120.400 0.266 0.000 2.026 157 K HA -0.105 4.214 4.320 -0.003 0.000 0.208 157 K C 2.502 179.295 176.600 0.323 0.000 1.048 157 K CA 1.080 57.506 56.287 0.233 0.000 0.929 157 K CB -0.088 32.506 32.500 0.156 0.000 0.713 157 K HN 0.142 nan 8.250 nan 0.000 0.439 158 M N -0.311 119.546 119.600 0.428 0.000 2.149 158 M HA -0.216 4.262 4.480 -0.003 0.000 0.261 158 M C 2.082 178.694 176.300 0.519 0.000 1.064 158 M CA 1.658 57.284 55.300 0.544 0.000 1.102 158 M CB -0.448 32.496 32.600 0.574 0.000 1.369 158 M HN 0.447 nan 8.290 nan 0.000 0.408 159 W N 0.929 122.439 121.300 0.349 0.000 2.381 159 W HA -0.169 4.489 4.660 -0.002 0.000 0.301 159 W C 1.692 178.321 176.519 0.185 0.000 1.205 159 W CA 1.562 59.071 57.345 0.273 0.000 1.285 159 W CB -0.320 29.328 29.460 0.312 0.000 1.133 159 W HN 0.129 nan 8.180 nan 0.000 0.521 160 T N 0.607 115.192 114.554 0.053 0.000 2.720 160 T HA -0.318 4.030 4.350 -0.003 0.000 0.268 160 T C 1.333 175.945 174.700 -0.146 0.000 1.037 160 T CA 2.125 64.154 62.100 -0.118 0.000 1.144 160 T CB -0.816 68.082 68.868 0.051 0.000 0.864 160 T HN 0.418 nan 8.240 nan 0.000 0.444 161 Y N 1.313 121.540 120.300 -0.123 0.000 2.163 161 Y HA -0.036 4.512 4.550 -0.004 0.000 0.288 161 Y C 2.268 177.986 175.900 -0.302 0.000 1.136 161 Y CA 1.269 59.262 58.100 -0.178 0.000 1.147 161 Y CB -0.443 37.935 38.460 -0.136 0.000 0.987 161 Y HN 0.099 nan 8.280 nan 0.000 0.509 162 M N 0.802 120.013 119.600 -0.649 0.000 2.117 162 M HA -0.191 4.288 4.480 -0.003 0.000 0.262 162 M C 2.337 178.236 176.300 -0.669 0.000 1.065 162 M CA 2.275 57.080 55.300 -0.825 0.000 1.114 162 M CB -0.383 32.016 32.600 -0.336 0.000 1.361 162 M HN 0.387 nan 8.290 nan 0.000 0.408 163 R N 0.042 120.126 120.500 -0.693 0.000 2.148 163 R HA -0.055 4.283 4.340 -0.003 0.000 0.227 163 R C 1.598 177.691 176.300 -0.344 0.000 1.103 163 R CA 1.779 57.525 56.100 -0.590 0.000 0.983 163 R CB -0.570 29.057 30.300 -1.122 0.000 0.874 163 R HN 0.366 nan 8.270 nan 0.000 0.451 164 S N -0.559 114.906 115.700 -0.391 0.000 2.559 164 S HA 0.436 4.905 4.470 -0.003 0.000 0.226 164 S C 0.616 175.039 174.600 -0.296 0.000 1.000 164 S CA -0.359 57.681 58.200 -0.267 0.000 0.948 164 S CB 0.705 63.784 63.200 -0.201 0.000 0.870 164 S HN 0.432 nan 8.310 nan 0.000 0.497 165 A N 1.728 124.257 122.820 -0.484 0.000 2.462 165 A HA 0.551 4.869 4.320 -0.003 0.000 0.243 165 A C 0.094 177.506 177.584 -0.287 0.000 1.076 165 A CA -0.184 51.558 52.037 -0.491 0.000 0.773 165 A CB 0.158 18.600 19.000 -0.931 0.000 1.010 165 A HN 0.623 nan 8.150 nan 0.000 0.493 166 E N 1.797 121.888 120.200 -0.181 0.000 2.308 166 E HA 0.489 4.838 4.350 -0.003 0.000 0.275 166 E C -2.585 173.968 176.600 -0.079 0.000 0.890 166 E CA -1.667 54.664 56.400 -0.114 0.000 0.754 166 E CB 0.722 30.373 29.700 -0.082 0.000 1.207 166 E HN 0.625 nan 8.360 nan 0.000 0.426 167 P HA 0.047 nan 4.420 nan 0.000 0.274 167 P C -0.285 176.955 177.300 -0.099 0.000 1.260 167 P CA -0.648 62.412 63.100 -0.068 0.000 0.793 167 P CB 0.460 32.127 31.700 -0.055 0.000 1.048 168 S N -0.465 115.190 115.700 -0.074 0.000 2.558 168 S HA 0.029 4.497 4.470 -0.003 0.000 0.291 168 S C 1.027 175.533 174.600 -0.157 0.000 1.306 168 S CA -0.236 57.912 58.200 -0.087 0.000 1.056 168 S CB -0.124 63.112 63.200 0.060 0.000 0.836 168 S HN 0.342 nan 8.310 nan 0.000 0.504 169 V N 3.103 122.800 119.914 -0.361 0.000 3.647 169 V HA 0.431 4.549 4.120 -0.003 0.000 0.279 169 V C 0.024 175.994 176.094 -0.206 0.000 1.314 169 V CA -0.164 61.978 62.300 -0.264 0.000 1.125 169 V CB -1.223 30.386 31.823 -0.358 0.000 0.907 169 V HN 0.599 nan 8.190 nan 0.000 0.434 170 F N 1.525 121.542 119.950 0.111 0.000 2.379 170 F HA 0.729 5.254 4.527 -0.004 0.000 0.332 170 F C 0.283 176.155 175.800 0.119 0.000 1.096 170 F CA -0.923 57.173 58.000 0.159 0.000 1.105 170 F CB 1.622 40.703 39.000 0.134 0.000 1.189 170 F HN 0.026 nan 8.300 nan 0.000 0.515 171 V N 0.341 120.469 119.914 0.357 0.000 2.960 171 V HA 0.585 4.704 4.120 -0.003 0.000 0.315 171 V C 0.586 176.795 176.094 0.192 0.000 1.087 171 V CA -1.090 61.323 62.300 0.187 0.000 0.982 171 V CB 2.086 33.952 31.823 0.071 0.000 1.039 171 V HN 0.793 nan 8.190 nan 0.000 0.437 172 R N 0.708 121.282 120.500 0.123 0.000 2.119 172 R HA 0.157 4.495 4.340 -0.003 0.000 0.222 172 R C 0.601 176.982 176.300 0.134 0.000 1.088 172 R CA 1.407 57.577 56.100 0.117 0.000 0.984 172 R CB 0.119 30.465 30.300 0.076 0.000 0.884 172 R HN 0.987 nan 8.270 nan 0.000 0.447 173 T N -4.583 110.044 114.554 0.123 0.000 2.900 173 T HA 0.204 4.552 4.350 -0.003 0.000 0.303 173 T C 0.772 175.561 174.700 0.148 0.000 1.142 173 T CA -0.830 61.352 62.100 0.138 0.000 1.007 173 T CB 2.099 71.020 68.868 0.090 0.000 1.156 173 T HN -0.186 nan 8.240 nan 0.000 0.490 174 T N 1.602 116.283 114.554 0.212 0.000 2.699 174 T HA -0.122 4.226 4.350 -0.003 0.000 0.268 174 T C 2.409 177.179 174.700 0.117 0.000 1.036 174 T CA 1.952 64.203 62.100 0.253 0.000 1.147 174 T CB -0.858 68.183 68.868 0.288 0.000 0.862 174 T HN 0.893 nan 8.240 nan 0.000 0.446 175 A N 1.275 124.152 122.820 0.095 0.000 1.917 175 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 175 A C 2.218 179.797 177.584 -0.008 0.000 1.182 175 A CA 2.155 54.224 52.037 0.053 0.000 0.633 175 A CB -0.702 18.329 19.000 0.053 0.000 0.819 175 A HN 0.645 nan 8.150 nan 0.000 0.448 176 E N -0.781 119.403 120.200 -0.026 0.000 2.110 176 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 176 E C 2.071 178.559 176.600 -0.188 0.000 0.988 176 E CA 0.951 57.304 56.400 -0.077 0.000 0.804 176 E CB -0.399 29.273 29.700 -0.046 0.000 0.745 176 E HN 0.536 nan 8.360 nan 0.000 0.458 177 G N 0.369 108.969 108.800 -0.332 0.000 2.418 177 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 177 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 177 G C 1.631 176.267 174.900 -0.440 0.000 1.158 177 G CA 0.910 45.529 45.100 -0.803 0.000 0.771 177 G HN 0.221 nan 8.290 nan 0.000 0.545 178 V N 1.569 121.365 119.914 -0.197 0.000 2.358 178 V HA -0.092 4.026 4.120 -0.003 0.000 0.246 178 V C 3.325 179.418 176.094 -0.003 0.000 1.047 178 V CA 1.890 64.190 62.300 -0.001 0.000 1.035 178 V CB -0.870 30.994 31.823 0.070 0.000 0.658 178 V HN 0.462 nan 8.190 nan 0.000 0.452 179 A N 0.162 122.960 122.820 -0.037 0.000 1.940 179 A HA -0.287 4.031 4.320 -0.003 0.000 0.219 179 A C 2.399 179.954 177.584 -0.049 0.000 1.176 179 A CA 2.261 54.279 52.037 -0.032 0.000 0.631 179 A CB -0.572 18.404 19.000 -0.040 0.000 0.814 179 A HN 0.506 nan 8.150 nan 0.000 0.446 180 R N -0.585 119.850 120.500 -0.109 0.000 2.075 180 R HA -0.065 4.274 4.340 -0.003 0.000 0.232 180 R C 1.924 178.219 176.300 -0.008 0.000 1.126 180 R CA 1.569 57.561 56.100 -0.179 0.000 0.963 180 R CB -0.394 29.611 30.300 -0.493 0.000 0.858 180 R HN 0.284 nan 8.270 nan 0.000 0.435 181 V N 1.059 121.064 119.914 0.151 0.000 2.287 181 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 181 V C 2.363 178.531 176.094 0.124 0.000 1.053 181 V CA 2.100 64.545 62.300 0.241 0.000 1.027 181 V CB -0.481 31.479 31.823 0.228 0.000 0.646 181 V HN 0.388 nan 8.190 nan 0.000 0.447 182 R N 0.609 121.153 120.500 0.074 0.000 2.115 182 R HA -0.140 4.198 4.340 -0.003 0.000 0.230 182 R C 2.217 178.539 176.300 0.035 0.000 1.111 182 R CA 1.546 57.676 56.100 0.050 0.000 0.976 182 R CB -0.254 30.067 30.300 0.035 0.000 0.870 182 R HN 0.670 nan 8.270 nan 0.000 0.445 183 K N -0.724 119.688 120.400 0.021 0.000 2.393 183 K HA 0.175 4.493 4.320 -0.003 0.000 0.193 183 K C 0.918 177.526 176.600 0.015 0.000 1.026 183 K CA 0.646 56.938 56.287 0.008 0.000 1.064 183 K CB 0.595 33.087 32.500 -0.013 0.000 0.833 183 K HN -0.163 nan 8.250 nan 0.000 0.521 184 S N 1.375 117.098 115.700 0.037 0.000 2.597 184 S HA 0.147 4.615 4.470 -0.003 0.000 0.224 184 S C -0.518 174.120 174.600 0.064 0.000 0.955 184 S CA -0.350 57.882 58.200 0.053 0.000 0.933 184 S CB -0.112 63.146 63.200 0.096 0.000 0.788 184 S HN 0.349 nan 8.310 nan 0.000 0.488 185 K N 0.550 120.981 120.400 0.052 0.000 3.035 185 K HA -0.226 4.092 4.320 -0.003 0.000 0.262 185 K C 0.818 177.450 176.600 0.053 0.000 1.024 185 K CA 0.330 56.644 56.287 0.045 0.000 0.748 185 K CB -2.109 30.411 32.500 0.033 0.000 1.247 185 K HN 0.584 nan 8.250 nan 0.000 0.482 186 G N -0.343 108.499 108.800 0.070 0.000 2.176 186 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.253 186 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.253 186 G C 0.581 175.530 174.900 0.080 0.000 0.979 186 G CA 0.468 45.610 45.100 0.069 0.000 0.641 186 G HN 0.213 nan 8.290 nan 0.000 0.530 187 K N -0.776 119.686 120.400 0.102 0.000 2.374 187 K HA 0.281 4.600 4.320 -0.003 0.000 0.196 187 K C -0.112 176.606 176.600 0.197 0.000 1.023 187 K CA -0.129 56.227 56.287 0.115 0.000 1.103 187 K CB 0.373 32.928 32.500 0.092 0.000 0.848 187 K HN 0.563 nan 8.250 nan 0.000 0.528 188 Y N 0.310 120.648 120.300 0.063 0.000 2.373 188 Y HA 0.488 5.036 4.550 -0.003 0.000 0.336 188 Y C -1.322 174.649 175.900 0.118 0.000 0.979 188 Y CA -1.331 56.822 58.100 0.089 0.000 1.080 188 Y CB 1.519 40.014 38.460 0.058 0.000 1.190 188 Y HN -0.025 nan 8.280 nan 0.000 0.446 189 A N 5.084 127.683 122.820 -0.368 0.000 2.337 189 A HA 0.613 4.931 4.320 -0.003 0.000 0.329 189 A C -2.330 175.013 177.584 -0.402 0.000 1.146 189 A CA -0.536 51.359 52.037 -0.237 0.000 0.800 189 A CB 0.708 19.643 19.000 -0.109 0.000 1.220 189 A HN 0.686 nan 8.150 nan 0.000 0.472 190 Y N 2.002 122.167 120.300 -0.225 0.000 2.335 190 Y HA 0.581 5.130 4.550 -0.002 0.000 0.338 190 Y C -0.912 174.992 175.900 0.007 0.000 0.977 190 Y CA -1.272 56.777 58.100 -0.084 0.000 1.114 190 Y CB 1.283 39.818 38.460 0.125 0.000 1.182 190 Y HN 0.554 nan 8.280 nan 0.000 0.463 191 L N 8.252 129.296 121.223 -0.298 0.000 2.257 191 L HA 0.572 4.910 4.340 -0.003 0.000 0.290 191 L C -0.621 175.943 176.870 -0.510 0.000 1.044 191 L CA -0.444 54.241 54.840 -0.258 0.000 0.810 191 L CB 0.537 42.569 42.059 -0.045 0.000 1.193 191 L HN 0.686 nan 8.230 nan 0.000 0.425 192 L N 0.115 121.123 121.223 -0.358 0.000 2.720 192 L HA 0.598 4.936 4.340 -0.003 0.000 0.261 192 L C -1.019 175.776 176.870 -0.125 0.000 1.046 192 L CA -1.104 53.554 54.840 -0.302 0.000 0.886 192 L CB 1.931 43.766 42.059 -0.374 0.000 1.493 192 L HN 0.342 nan 8.230 nan 0.000 0.407 193 E N 0.659 120.822 120.200 -0.060 0.000 2.373 193 E HA 0.110 4.458 4.350 -0.003 0.000 0.267 193 E C 0.852 177.469 176.600 0.028 0.000 1.032 193 E CA 0.407 56.784 56.400 -0.037 0.000 0.889 193 E CB 1.418 31.125 29.700 0.012 0.000 0.984 193 E HN 0.753 nan 8.360 nan 0.000 0.425 194 S N 1.726 117.416 115.700 -0.017 0.000 2.387 194 S HA -0.270 4.199 4.470 -0.003 0.000 0.230 194 S C 1.990 176.666 174.600 0.127 0.000 1.035 194 S CA 1.896 60.112 58.200 0.027 0.000 1.014 194 S CB -0.862 62.318 63.200 -0.033 0.000 0.836 194 S HN 0.742 nan 8.310 nan 0.000 0.466 195 T N 0.486 115.134 114.554 0.156 0.000 2.708 195 T HA -0.038 4.310 4.350 -0.003 0.000 0.266 195 T C 1.841 176.879 174.700 0.564 0.000 1.037 195 T CA 1.536 63.837 62.100 0.334 0.000 1.146 195 T CB -0.648 68.462 68.868 0.403 0.000 0.865 195 T HN 0.376 nan 8.240 nan 0.000 0.435 196 M N 1.275 121.137 119.600 0.437 0.000 2.254 196 M HA 0.042 4.520 4.480 -0.003 0.000 0.265 196 M C 2.523 179.020 176.300 0.329 0.000 1.066 196 M CA 1.033 56.565 55.300 0.386 0.000 1.123 196 M CB -0.427 32.367 32.600 0.323 0.000 1.388 196 M HN 0.210 nan 8.290 nan 0.000 0.425 197 N N 0.679 119.532 118.700 0.255 0.000 2.084 197 N HA -0.165 4.574 4.740 -0.003 0.000 0.190 197 N C 1.391 177.032 175.510 0.218 0.000 1.030 197 N CA 1.567 54.737 53.050 0.202 0.000 0.849 197 N CB -0.017 38.550 38.487 0.133 0.000 1.012 197 N HN 0.422 nan 8.380 nan 0.000 0.423 198 E N -1.101 119.265 120.200 0.278 0.000 2.077 198 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 198 E C 1.711 178.511 176.600 0.333 0.000 0.989 198 E CA 0.910 57.501 56.400 0.318 0.000 0.800 198 E CB -0.256 29.667 29.700 0.371 0.000 0.746 198 E HN 0.454 nan 8.360 nan 0.000 0.452 199 Y N 1.549 121.980 120.300 0.220 0.000 2.114 199 Y HA -0.243 4.305 4.550 -0.003 0.000 0.284 199 Y C 1.998 177.870 175.900 -0.047 0.000 1.143 199 Y CA 1.393 59.419 58.100 -0.124 0.000 1.135 199 Y CB -0.124 38.045 38.460 -0.485 0.000 0.980 199 Y HN -0.041 nan 8.280 nan 0.000 0.499 200 I N 0.896 121.453 120.570 -0.022 0.000 2.286 200 I HA -0.289 3.879 4.170 -0.003 0.000 0.248 200 I C 2.407 178.475 176.117 -0.082 0.000 1.115 200 I CA 1.864 63.110 61.300 -0.091 0.000 1.392 200 I CB -1.424 36.633 38.000 0.094 0.000 1.065 200 I HN 0.433 nan 8.210 nan 0.000 0.418 201 E N 0.533 120.739 120.200 0.009 0.000 2.219 201 E HA -0.239 4.109 4.350 -0.003 0.000 0.198 201 E C 1.540 178.140 176.600 0.001 0.000 0.998 201 E CA 1.024 57.444 56.400 0.033 0.000 0.818 201 E CB 0.215 29.969 29.700 0.091 0.000 0.741 201 E HN 0.416 nan 8.360 nan 0.000 0.477 202 Q N 0.147 119.913 119.800 -0.057 0.000 2.280 202 Q HA 0.099 4.437 4.340 -0.003 0.000 0.201 202 Q C -0.324 175.589 176.000 -0.144 0.000 0.890 202 Q CA 0.221 55.989 55.803 -0.059 0.000 0.947 202 Q CB 0.678 29.405 28.738 -0.018 0.000 1.081 202 Q HN 0.054 nan 8.270 nan 0.000 0.502 203 R N 0.629 121.014 120.500 -0.193 0.000 2.589 203 R HA 0.383 4.721 4.340 -0.003 0.000 0.293 203 R C -0.041 176.205 176.300 -0.090 0.000 0.963 203 R CA -0.729 55.257 56.100 -0.190 0.000 0.905 203 R CB 1.159 31.275 30.300 -0.307 0.000 1.144 203 R HN -0.068 nan 8.270 nan 0.000 0.459 204 K N 2.322 122.686 120.400 -0.060 0.000 2.527 204 K HA -0.010 4.308 4.320 -0.003 0.000 0.278 204 K C -1.399 175.186 176.600 -0.024 0.000 0.981 204 K CA -0.624 55.646 56.287 -0.028 0.000 1.009 204 K CB 0.321 32.811 32.500 -0.017 0.000 0.895 204 K HN 0.252 nan 8.250 nan 0.000 0.493 205 P HA 0.106 nan 4.420 nan 0.000 0.249 205 P C -0.765 176.536 177.300 0.001 0.000 1.241 205 P CA -0.046 63.054 63.100 -0.001 0.000 0.781 205 P CB 0.010 31.714 31.700 0.006 0.000 1.088 206 c N 0.437 119.034 118.600 -0.005 0.000 4.365 206 c HA -0.118 4.450 4.570 -0.003 0.000 0.299 206 c C 1.249 175.347 174.090 0.014 0.000 1.409 206 c CA 0.967 57.298 56.329 0.002 0.000 2.007 206 c CB -2.794 39.719 42.510 0.004 0.000 1.264 206 c HN 0.509 nan 8.230 nan 0.000 0.777 207 D N -0.377 120.034 120.400 0.019 0.000 2.407 207 D HA 0.135 4.773 4.640 -0.003 0.000 0.208 207 D C 0.716 177.038 176.300 0.038 0.000 1.083 207 D CA 0.959 54.975 54.000 0.027 0.000 0.844 207 D CB -0.086 40.730 40.800 0.026 0.000 0.967 207 D HN 0.684 nan 8.370 nan 0.000 0.506 208 T N -2.253 112.326 114.554 0.042 0.000 2.937 208 T HA 0.679 5.027 4.350 -0.003 0.000 0.283 208 T C -0.022 174.711 174.700 0.055 0.000 1.012 208 T CA -0.960 61.174 62.100 0.058 0.000 0.997 208 T CB 2.243 71.156 68.868 0.077 0.000 1.136 208 T HN 0.164 nan 8.240 nan 0.000 0.551 209 M N 0.623 120.261 119.600 0.063 0.000 2.490 209 M HA 0.452 4.930 4.480 -0.003 0.000 0.286 209 M C -2.023 174.313 176.300 0.061 0.000 1.185 209 M CA -0.772 54.563 55.300 0.058 0.000 0.912 209 M CB 2.215 34.842 32.600 0.045 0.000 1.744 209 M HN 0.873 nan 8.290 nan 0.000 0.494 210 K N 3.698 124.135 120.400 0.062 0.000 2.227 210 K HA 0.636 4.954 4.320 -0.003 0.000 0.280 210 K C -1.300 175.321 176.600 0.035 0.000 1.041 210 K CA -0.610 55.709 56.287 0.053 0.000 0.905 210 K CB 1.040 33.578 32.500 0.064 0.000 1.068 210 K HN 0.568 nan 8.250 nan 0.000 0.470 211 V N 0.906 120.834 119.914 0.024 0.000 2.715 211 V HA 0.900 5.018 4.120 -0.003 0.000 0.310 211 V C 0.269 176.367 176.094 0.007 0.000 1.054 211 V CA 0.060 62.368 62.300 0.014 0.000 0.928 211 V CB 0.667 32.496 31.823 0.009 0.000 1.007 211 V HN 1.094 nan 8.190 nan 0.000 0.437 212 G N 2.148 110.952 108.800 0.006 0.000 2.796 212 G HA2 0.337 4.295 3.960 -0.003 0.000 0.571 212 G HA3 0.337 4.295 3.960 -0.003 0.000 0.571 212 G C 0.172 175.074 174.900 0.002 0.000 1.370 212 G CA -0.073 45.031 45.100 0.006 0.000 0.856 212 G HN 1.961 nan 8.290 nan 0.000 0.538 213 G N -0.572 108.230 108.800 0.003 0.000 2.563 213 G HA2 0.526 4.484 3.960 -0.003 0.000 0.283 213 G HA3 0.526 4.484 3.960 -0.003 0.000 0.283 213 G C 0.094 174.983 174.900 -0.018 0.000 1.309 213 G CA -0.146 44.949 45.100 -0.007 0.000 1.022 213 G HN 0.827 nan 8.290 nan 0.000 0.501 214 N N -0.900 117.774 118.700 -0.042 0.000 2.530 214 N HA 0.181 4.919 4.740 -0.003 0.000 0.277 214 N C 1.084 176.544 175.510 -0.084 0.000 1.168 214 N CA -0.617 52.383 53.050 -0.084 0.000 0.979 214 N CB 1.646 40.060 38.487 -0.121 0.000 1.141 214 N HN 0.133 nan 8.380 nan 0.000 0.459 215 L N 0.351 121.477 121.223 -0.162 0.000 2.395 215 L HA 0.048 4.386 4.340 -0.003 0.000 0.218 215 L C 0.726 177.431 176.870 -0.274 0.000 1.130 215 L CA 1.115 55.844 54.840 -0.186 0.000 0.826 215 L CB -0.608 41.185 42.059 -0.443 0.000 0.941 215 L HN 0.675 nan 8.230 nan 0.000 0.451 216 D N -3.788 116.403 120.400 -0.348 0.000 2.838 216 D HA 0.344 4.982 4.640 -0.003 0.000 0.334 216 D C -0.937 175.214 176.300 -0.247 0.000 1.315 216 D CA -0.667 53.151 54.000 -0.303 0.000 0.917 216 D CB 1.100 41.591 40.800 -0.514 0.000 1.435 216 D HN -0.260 nan 8.370 nan 0.000 0.517 217 S N -0.869 114.705 115.700 -0.210 0.000 2.668 217 S HA 0.631 5.100 4.470 -0.003 0.000 0.277 217 S C -0.694 173.785 174.600 -0.202 0.000 1.170 217 S CA -0.935 57.150 58.200 -0.193 0.000 0.994 217 S CB 1.418 64.536 63.200 -0.137 0.000 1.051 217 S HN 0.682 nan 8.310 nan 0.000 0.484 218 K N 0.944 121.194 120.400 -0.251 0.000 2.308 218 K HA 0.866 5.185 4.320 -0.003 0.000 0.268 218 K C -0.528 175.868 176.600 -0.339 0.000 0.992 218 K CA -1.295 54.833 56.287 -0.265 0.000 0.836 218 K CB 0.832 33.172 32.500 -0.265 0.000 1.507 218 K HN 0.596 nan 8.250 nan 0.000 0.394 219 G N -0.115 108.462 108.800 -0.372 0.000 2.660 219 G HA2 0.559 4.517 3.960 -0.003 0.000 0.294 219 G HA3 0.559 4.517 3.960 -0.003 0.000 0.294 219 G C -1.897 172.722 174.900 -0.468 0.000 1.369 219 G CA -0.597 44.231 45.100 -0.453 0.000 0.912 219 G HN 0.285 nan 8.290 nan 0.000 0.479 220 Y N -0.061 119.935 120.300 -0.506 0.000 2.304 220 Y HA 0.631 5.179 4.550 -0.002 0.000 0.328 220 Y C 0.971 176.535 175.900 -0.561 0.000 1.123 220 Y CA -0.738 57.015 58.100 -0.580 0.000 1.218 220 Y CB 1.868 39.841 38.460 -0.813 0.000 1.207 220 Y HN 0.666 nan 8.280 nan 0.000 0.495 221 G N 2.408 111.213 108.800 0.009 0.000 2.533 221 G HA2 0.624 4.582 3.960 -0.003 0.000 0.304 221 G HA3 0.624 4.582 3.960 -0.003 0.000 0.304 221 G C -1.216 174.054 174.900 0.616 0.000 1.263 221 G CA -0.962 44.318 45.100 0.300 0.000 0.964 221 G HN 0.569 nan 8.290 nan 0.000 0.479 222 I N 1.442 122.335 120.570 0.538 0.000 2.416 222 I HA 0.391 4.559 4.170 -0.003 0.000 0.288 222 I C 0.761 176.996 176.117 0.197 0.000 1.051 222 I CA -0.270 61.222 61.300 0.320 0.000 1.375 222 I CB 1.393 39.494 38.000 0.170 0.000 1.407 222 I HN 0.492 nan 8.210 nan 0.000 0.516 223 A N 5.241 128.085 122.820 0.040 0.000 2.324 223 A HA 0.820 5.138 4.320 -0.003 0.000 0.330 223 A C -0.059 177.403 177.584 -0.205 0.000 1.165 223 A CA -0.385 51.502 52.037 -0.250 0.000 0.813 223 A CB 1.093 19.806 19.000 -0.478 0.000 1.197 223 A HN 0.734 nan 8.150 nan 0.000 0.484 224 T N -0.288 114.118 114.554 -0.246 0.000 2.906 224 T HA 0.742 5.090 4.350 -0.003 0.000 0.295 224 T C -3.197 171.368 174.700 -0.225 0.000 1.075 224 T CA -2.115 59.870 62.100 -0.192 0.000 1.005 224 T CB 1.482 70.272 68.868 -0.131 0.000 1.136 224 T HN 0.302 nan 8.240 nan 0.000 0.498 225 P HA 0.157 nan 4.420 nan 0.000 0.269 225 P C -0.126 177.075 177.300 -0.165 0.000 1.209 225 P CA -0.455 62.530 63.100 -0.191 0.000 0.776 225 P CB 0.380 31.989 31.700 -0.152 0.000 0.876 226 K N 2.127 122.425 120.400 -0.170 0.000 2.530 226 K HA 0.017 4.335 4.320 -0.003 0.000 0.280 226 K C 1.454 177.999 176.600 -0.092 0.000 1.004 226 K CA 1.597 57.806 56.287 -0.129 0.000 1.071 226 K CB -0.659 31.768 32.500 -0.121 0.000 0.876 226 K HN 0.880 nan 8.250 nan 0.000 0.487 227 G N 2.090 110.847 108.800 -0.073 0.000 2.155 227 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.257 227 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.257 227 G C 0.255 175.123 174.900 -0.053 0.000 0.983 227 G CA 0.817 45.886 45.100 -0.053 0.000 0.676 227 G HN 0.657 nan 8.290 nan 0.000 0.528 228 S N -0.117 115.542 115.700 -0.067 0.000 2.576 228 S HA 0.519 4.988 4.470 -0.003 0.000 0.276 228 S C 1.960 176.530 174.600 -0.048 0.000 1.339 228 S CA 0.841 59.001 58.200 -0.066 0.000 1.039 228 S CB 1.041 64.188 63.200 -0.088 0.000 0.902 228 S HN 1.454 nan 8.310 nan 0.000 0.516 229 S N 4.620 120.295 115.700 -0.042 0.000 2.453 229 S HA -0.005 4.463 4.470 -0.003 0.000 0.231 229 S C 1.824 176.413 174.600 -0.019 0.000 1.005 229 S CA 0.410 58.595 58.200 -0.025 0.000 0.949 229 S CB -0.566 62.622 63.200 -0.020 0.000 0.774 229 S HN 0.726 nan 8.310 nan 0.000 0.510 230 L N 1.407 122.606 121.223 -0.039 0.000 2.083 230 L HA -0.011 4.328 4.340 -0.003 0.000 0.209 230 L C 2.910 179.781 176.870 0.001 0.000 1.083 230 L CA 1.151 55.974 54.840 -0.027 0.000 0.752 230 L CB -1.258 40.746 42.059 -0.092 0.000 0.899 230 L HN 0.549 nan 8.230 nan 0.000 0.433 231 G N 0.135 108.924 108.800 -0.017 0.000 2.513 231 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.219 231 G HA3 -0.426 3.532 3.960 -0.003 0.000 0.219 231 G C 1.290 176.201 174.900 0.019 0.000 1.160 231 G CA 1.435 46.532 45.100 -0.005 0.000 0.767 231 G HN 0.418 nan 8.290 nan 0.000 0.571 232 N N 1.009 119.719 118.700 0.017 0.000 2.058 232 N HA -0.010 4.728 4.740 -0.003 0.000 0.191 232 N C 2.453 177.985 175.510 0.037 0.000 1.037 232 N CA 2.091 55.156 53.050 0.024 0.000 0.848 232 N CB -0.502 37.996 38.487 0.019 0.000 1.021 232 N HN 0.269 nan 8.380 nan 0.000 0.422 233 A N -0.067 122.782 122.820 0.048 0.000 1.908 233 A HA -0.091 4.227 4.320 -0.003 0.000 0.218 233 A C 2.456 180.080 177.584 0.067 0.000 1.181 233 A CA 1.703 53.778 52.037 0.064 0.000 0.627 233 A CB -0.979 18.077 19.000 0.093 0.000 0.818 233 A HN 0.223 nan 8.150 nan 0.000 0.445 234 V N 0.587 120.548 119.914 0.078 0.000 2.427 234 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 234 V C 2.417 178.544 176.094 0.055 0.000 1.051 234 V CA 2.273 64.619 62.300 0.077 0.000 1.048 234 V CB -1.012 30.862 31.823 0.085 0.000 0.666 234 V HN 0.765 nan 8.190 nan 0.000 0.456 235 N N 0.298 119.030 118.700 0.053 0.000 2.084 235 N HA -0.148 4.590 4.740 -0.003 0.000 0.190 235 N C 1.697 177.230 175.510 0.037 0.000 1.030 235 N CA 1.673 54.755 53.050 0.053 0.000 0.849 235 N CB -0.272 38.243 38.487 0.048 0.000 1.012 235 N HN 0.420 nan 8.380 nan 0.000 0.423 236 L N -0.312 120.928 121.223 0.029 0.000 2.083 236 L HA -0.098 4.240 4.340 -0.003 0.000 0.209 236 L C 2.422 179.289 176.870 -0.003 0.000 1.083 236 L CA 1.202 56.052 54.840 0.017 0.000 0.752 236 L CB -0.683 41.389 42.059 0.021 0.000 0.899 236 L HN 0.259 nan 8.230 nan 0.000 0.433 237 A N -0.293 122.523 122.820 -0.007 0.000 1.902 237 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 237 A C 2.349 179.881 177.584 -0.086 0.000 1.181 237 A CA 1.611 53.609 52.037 -0.065 0.000 0.623 237 A CB -0.746 18.226 19.000 -0.047 0.000 0.818 237 A HN 0.187 nan 8.150 nan 0.000 0.443 238 V N 0.319 120.220 119.914 -0.022 0.000 2.295 238 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 238 V C 2.581 178.682 176.094 0.012 0.000 1.049 238 V CA 1.954 64.262 62.300 0.013 0.000 1.024 238 V CB -0.748 31.129 31.823 0.089 0.000 0.648 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 L N -0.139 121.090 121.223 0.011 0.000 2.012 239 L HA -0.263 4.075 4.340 -0.003 0.000 0.210 239 L C 2.594 179.453 176.870 -0.017 0.000 1.073 239 L CA 2.336 57.180 54.840 0.006 0.000 0.748 239 L CB -0.695 41.369 42.059 0.008 0.000 0.891 239 L HN 0.356 nan 8.230 nan 0.000 0.431 240 K N 0.702 121.074 120.400 -0.047 0.000 2.057 240 K HA -0.162 4.156 4.320 -0.003 0.000 0.207 240 K C 2.064 178.603 176.600 -0.101 0.000 1.049 240 K CA 1.338 57.580 56.287 -0.074 0.000 0.931 240 K CB -0.154 32.280 32.500 -0.110 0.000 0.714 240 K HN 0.180 nan 8.250 nan 0.000 0.440 241 L N 0.429 121.569 121.223 -0.138 0.000 2.141 241 L HA -0.127 4.212 4.340 -0.003 0.000 0.209 241 L C 2.617 179.465 176.870 -0.037 0.000 1.094 241 L CA 1.267 56.033 54.840 -0.124 0.000 0.763 241 L CB -0.587 41.384 42.059 -0.147 0.000 0.908 241 L HN 0.359 nan 8.230 nan 0.000 0.437 242 S N 0.184 115.880 115.700 -0.006 0.000 2.348 242 S HA -0.229 4.239 4.470 -0.003 0.000 0.221 242 S C 1.816 176.423 174.600 0.013 0.000 1.033 242 S CA 1.657 59.873 58.200 0.026 0.000 1.010 242 S CB -0.068 63.154 63.200 0.037 0.000 0.891 242 S HN 0.439 nan 8.310 nan 0.000 0.442 243 E N 0.084 120.284 120.200 -0.000 0.000 2.110 243 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 243 E C 2.567 179.168 176.600 0.001 0.000 0.988 243 E CA 1.279 57.679 56.400 0.000 0.000 0.804 243 E CB -0.350 29.348 29.700 -0.003 0.000 0.745 243 E HN 0.772 nan 8.360 nan 0.000 0.458 244 Q N 0.204 120.000 119.800 -0.006 0.000 2.482 244 Q HA 0.144 4.482 4.340 -0.003 0.000 0.209 244 Q C 1.628 177.634 176.000 0.010 0.000 0.961 244 Q CA 0.996 56.800 55.803 0.001 0.000 0.945 244 Q CB -0.310 28.424 28.738 -0.006 0.000 1.012 244 Q HN 0.460 nan 8.270 nan 0.000 0.515 245 G N -0.706 108.102 108.800 0.015 0.000 2.157 245 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.248 245 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.248 245 G C 0.974 175.897 174.900 0.038 0.000 0.979 245 G CA 0.717 45.834 45.100 0.028 0.000 0.650 245 G HN 0.981 nan 8.290 nan 0.000 0.529 246 L N 0.468 121.707 121.223 0.026 0.000 2.046 246 L HA 0.147 4.485 4.340 -0.003 0.000 0.208 246 L C 2.741 179.645 176.870 0.056 0.000 1.077 246 L CA 2.612 57.468 54.840 0.027 0.000 0.747 246 L CB -0.315 41.739 42.059 -0.009 0.000 0.896 246 L HN 0.412 nan 8.230 nan 0.000 0.432 247 L N -0.804 120.469 121.223 0.082 0.000 2.046 247 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 247 L C 2.291 179.287 176.870 0.211 0.000 1.077 247 L CA 1.294 56.238 54.840 0.175 0.000 0.747 247 L CB -1.026 41.165 42.059 0.220 0.000 0.896 247 L HN 0.294 nan 8.230 nan 0.000 0.432 248 D N 0.352 120.833 120.400 0.135 0.000 2.123 248 D HA -0.201 4.437 4.640 -0.003 0.000 0.196 248 D C 2.154 178.539 176.300 0.142 0.000 0.992 248 D CA 1.287 55.358 54.000 0.118 0.000 0.833 248 D CB 0.015 40.858 40.800 0.072 0.000 0.954 248 D HN 0.240 nan 8.370 nan 0.000 0.455 249 K N 0.314 120.787 120.400 0.122 0.000 2.057 249 K HA -0.043 4.275 4.320 -0.003 0.000 0.207 249 K C 2.325 179.029 176.600 0.174 0.000 1.049 249 K CA 0.571 56.929 56.287 0.117 0.000 0.931 249 K CB -0.060 32.486 32.500 0.077 0.000 0.714 249 K HN 0.062 nan 8.250 nan 0.000 0.440 250 L N 0.426 121.779 121.223 0.216 0.000 2.093 250 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 250 L C 2.408 179.659 176.870 0.635 0.000 1.085 250 L CA 1.033 56.082 54.840 0.348 0.000 0.755 250 L CB -0.317 41.779 42.059 0.063 0.000 0.904 250 L HN 0.124 nan 8.230 nan 0.000 0.435 251 K N 0.631 121.349 120.400 0.530 0.000 2.032 251 K HA -0.184 4.134 4.320 -0.003 0.000 0.209 251 K C 1.892 178.733 176.600 0.402 0.000 1.048 251 K CA 1.601 58.076 56.287 0.314 0.000 0.927 251 K CB -0.101 32.407 32.500 0.014 0.000 0.712 251 K HN 0.172 nan 8.250 nan 0.000 0.441 252 N N 0.787 119.695 118.700 0.348 0.000 2.104 252 N HA -0.194 4.544 4.740 -0.003 0.000 0.190 252 N C 1.533 177.209 175.510 0.276 0.000 1.024 252 N CA 1.383 54.654 53.050 0.367 0.000 0.853 252 N CB -0.249 38.383 38.487 0.242 0.000 1.008 252 N HN 0.348 nan 8.380 nan 0.000 0.424 253 K N -0.429 120.081 120.400 0.184 0.000 2.097 253 K HA -0.121 4.197 4.320 -0.003 0.000 0.206 253 K C 1.335 177.843 176.600 -0.154 0.000 1.049 253 K CA 1.140 57.389 56.287 -0.064 0.000 0.933 253 K CB -0.117 32.248 32.500 -0.226 0.000 0.717 253 K HN 0.214 nan 8.250 nan 0.000 0.442 254 W N -1.188 120.289 121.300 0.294 0.000 2.996 254 W HA 0.147 4.805 4.660 -0.003 0.000 0.270 254 W C 1.757 178.309 176.519 0.055 0.000 1.280 254 W CA -0.775 56.670 57.345 0.167 0.000 1.549 254 W CB 0.217 29.763 29.460 0.143 0.000 1.079 254 W HN 0.138 nan 8.180 nan 0.000 0.629 255 W N -2.154 119.176 121.300 0.050 0.000 2.922 255 W HA -0.001 4.658 4.660 -0.003 0.000 0.260 255 W C 1.459 177.772 176.519 -0.344 0.000 1.088 255 W CA 0.710 57.903 57.345 -0.253 0.000 1.694 255 W CB -0.653 28.312 29.460 -0.826 0.000 1.064 255 W HN -0.150 nan 8.180 nan 0.000 0.611 256 Y N 0.510 121.026 120.300 0.360 0.000 2.422 256 Y HA 0.006 4.554 4.550 -0.003 0.000 0.291 256 Y C 2.009 177.976 175.900 0.112 0.000 1.144 256 Y CA 0.353 58.572 58.100 0.200 0.000 1.208 256 Y CB -1.139 37.421 38.460 0.166 0.000 1.195 256 Y HN -0.240 nan 8.280 nan 0.000 0.535 257 D N 0.731 121.264 120.400 0.222 0.000 2.280 257 D HA -0.157 4.481 4.640 -0.003 0.000 0.206 257 D C 1.371 177.706 176.300 0.059 0.000 0.988 257 D CA 1.381 55.442 54.000 0.103 0.000 0.886 257 D CB -0.120 40.700 40.800 0.034 0.000 0.914 257 D HN 0.388 nan 8.370 nan 0.000 0.473 258 K N 0.175 120.612 120.400 0.063 0.000 2.361 258 K HA 0.148 4.466 4.320 -0.003 0.000 0.194 258 K C 1.152 177.772 176.600 0.033 0.000 1.032 258 K CA -0.051 56.254 56.287 0.031 0.000 1.048 258 K CB 0.572 33.093 32.500 0.035 0.000 0.842 258 K HN -0.008 nan 8.250 nan 0.000 0.526 259 G N 2.003 110.844 108.800 0.067 0.000 2.238 259 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.234 259 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.234 259 G C 0.027 174.941 174.900 0.025 0.000 1.181 259 G CA 0.129 45.263 45.100 0.056 0.000 0.871 259 G HN 0.313 nan 8.290 nan 0.000 0.490 260 E N 0.454 120.652 120.200 -0.003 0.000 2.562 260 E HA 0.137 4.485 4.350 -0.003 0.000 0.214 260 E C 0.406 177.007 176.600 0.002 0.000 0.979 260 E CA -0.334 56.063 56.400 -0.005 0.000 1.002 260 E CB 0.577 30.263 29.700 -0.024 0.000 1.048 260 E HN 0.462 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.607 118.600 0.011 0.000 2.653 261 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 261 c CA 0.000 56.339 56.329 0.016 0.000 1.963 261 c CB 0.000 42.518 42.510 0.014 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568