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 1nnp_1_A DATA FIRST_RESID 1 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 VNLAVLKLNE 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.614 176.600 0.024 0.000 0.988 1 K CA 0.000 56.294 56.287 0.013 0.000 0.838 1 K CB 0.000 32.514 32.500 0.024 0.000 1.064 2 T N 3.668 118.240 114.554 0.030 0.000 2.792 2 T HA 0.113 4.463 4.350 0.000 0.000 0.286 2 T C 0.242 174.960 174.700 0.030 0.000 0.970 2 T CA 0.236 62.367 62.100 0.052 0.000 1.187 2 T CB 0.563 69.452 68.868 0.035 0.000 0.915 2 T HN -0.091 nan 8.240 nan 0.000 0.529 3 V N 5.562 125.501 119.914 0.041 0.000 2.521 3 V HA 0.063 4.183 4.120 0.000 0.000 0.286 3 V C 0.589 176.694 176.094 0.018 0.000 1.034 3 V CA -0.392 61.862 62.300 -0.076 0.000 1.045 3 V CB 0.926 32.514 31.823 -0.390 0.000 0.974 3 V HN 0.651 nan 8.190 nan 0.000 0.480 4 V N 6.952 126.851 119.914 -0.025 0.000 2.389 4 V HA 0.174 4.294 4.120 0.000 0.000 0.264 4 V C 0.180 176.269 176.094 -0.008 0.000 1.049 4 V CA -0.229 62.074 62.300 0.004 0.000 0.932 4 V CB 1.270 33.084 31.823 -0.014 0.000 1.011 4 V HN 0.606 nan 8.190 nan 0.000 0.475 5 V N 4.625 124.565 119.914 0.044 0.000 2.364 5 V HA 0.283 4.403 4.120 0.000 0.000 0.272 5 V C 0.555 176.637 176.094 -0.020 0.000 1.036 5 V CA -0.150 62.158 62.300 0.014 0.000 0.880 5 V CB 1.618 33.485 31.823 0.073 0.000 0.991 5 V HN 0.894 nan 8.190 nan 0.000 0.460 6 T N 4.145 118.667 114.554 -0.053 0.000 2.806 6 T HA 0.551 4.901 4.350 0.000 0.000 0.290 6 T C -0.141 174.500 174.700 -0.097 0.000 0.966 6 T CA 0.128 62.184 62.100 -0.072 0.000 1.060 6 T CB 1.099 69.924 68.868 -0.071 0.000 0.927 6 T HN 0.910 nan 8.240 nan 0.000 0.485 7 T N 3.696 118.172 114.554 -0.131 0.000 2.696 7 T HA 0.701 5.051 4.350 0.000 0.000 0.291 7 T C -1.627 172.951 174.700 -0.203 0.000 1.095 7 T CA -0.713 61.290 62.100 -0.161 0.000 1.026 7 T CB 1.178 69.947 68.868 -0.166 0.000 1.390 7 T HN 0.672 nan 8.240 nan 0.000 0.513 8 I N 1.468 121.903 120.570 -0.225 0.000 2.647 8 I HA 0.520 4.690 4.170 0.000 0.000 0.295 8 I C -1.107 174.905 176.117 -0.175 0.000 1.078 8 I CA -1.262 59.891 61.300 -0.245 0.000 1.048 8 I CB 1.705 39.451 38.000 -0.423 0.000 1.239 8 I HN 0.583 nan 8.210 nan 0.000 0.421 9 L N 6.278 127.419 121.223 -0.137 0.000 2.536 9 L HA 0.222 4.562 4.340 0.000 0.000 0.282 9 L C -0.610 176.239 176.870 -0.035 0.000 1.147 9 L CA 0.448 55.239 54.840 -0.082 0.000 0.936 9 L CB -0.241 41.788 42.059 -0.050 0.000 1.279 9 L HN 0.496 nan 8.230 nan 0.000 0.461 10 E N 1.960 122.155 120.200 -0.009 0.000 2.302 10 E HA 0.264 4.614 4.350 0.000 0.000 0.263 10 E C -0.959 175.652 176.600 0.018 0.000 0.897 10 E CA -0.360 56.078 56.400 0.063 0.000 0.809 10 E CB 1.370 31.166 29.700 0.159 0.000 1.270 10 E HN 0.328 nan 8.360 nan 0.000 0.410 11 S N 5.667 121.329 115.700 -0.063 0.000 2.564 11 S HA 0.217 4.688 4.470 0.000 0.000 0.278 11 S C -1.827 172.350 174.600 -0.705 0.000 1.333 11 S CA -0.771 57.267 58.200 -0.269 0.000 1.048 11 S CB 0.894 64.044 63.200 -0.084 0.000 0.900 11 S HN 0.523 nan 8.310 nan 0.000 0.505 12 P HA 0.177 nan 4.420 nan 0.000 0.263 12 P C -0.023 176.759 177.300 -0.863 0.000 1.448 12 P CA -0.022 62.472 63.100 -1.010 0.000 0.983 12 P CB 0.008 30.980 31.700 -1.214 0.000 1.481 13 Y N 0.286 120.323 120.300 -0.439 0.000 2.133 13 Y HA -0.023 4.526 4.550 -0.001 0.000 0.287 13 Y C 1.457 177.182 175.900 -0.292 0.000 1.134 13 Y CA 1.142 59.083 58.100 -0.265 0.000 1.133 13 Y CB -0.350 38.030 38.460 -0.133 0.000 0.987 13 Y HN -0.244 nan 8.280 nan 0.000 0.502 14 V N 1.438 121.292 119.914 -0.100 0.000 2.612 14 V HA 0.361 4.481 4.120 0.000 0.000 0.301 14 V C -0.626 175.408 176.094 -0.100 0.000 1.059 14 V CA -0.881 61.340 62.300 -0.132 0.000 0.886 14 V CB 1.596 33.328 31.823 -0.151 0.000 1.007 14 V HN 0.083 nan 8.190 nan 0.000 0.426 15 M N 4.577 124.139 119.600 -0.064 0.000 2.550 15 M HA 0.657 5.137 4.480 0.000 0.000 0.292 15 M C -0.960 175.382 176.300 0.070 0.000 1.221 15 M CA -0.855 54.438 55.300 -0.012 0.000 0.873 15 M CB 2.444 35.020 32.600 -0.039 0.000 1.727 15 M HN 0.312 nan 8.290 nan 0.000 0.459 16 M N 2.044 121.650 119.600 0.010 0.000 2.188 16 M HA 0.293 4.773 4.480 0.000 0.000 0.354 16 M C -0.090 176.204 176.300 -0.009 0.000 1.342 16 M CA 0.291 55.538 55.300 -0.088 0.000 1.117 16 M CB -0.253 32.082 32.600 -0.441 0.000 1.670 16 M HN 0.561 nan 8.290 nan 0.000 0.466 17 K N 1.842 122.268 120.400 0.043 0.000 2.336 17 K HA 0.084 4.404 4.320 0.000 0.000 0.262 17 K C 0.263 176.958 176.600 0.158 0.000 0.992 17 K CA -0.104 56.243 56.287 0.101 0.000 0.927 17 K CB 0.711 33.262 32.500 0.085 0.000 0.956 17 K HN 0.474 nan 8.250 nan 0.000 0.495 18 K N 2.007 122.485 120.400 0.130 0.000 2.322 18 K HA -0.051 4.269 4.320 0.000 0.000 0.283 18 K C -0.419 176.232 176.600 0.085 0.000 1.042 18 K CA 0.135 56.496 56.287 0.124 0.000 0.958 18 K CB 0.289 32.839 32.500 0.083 0.000 0.984 18 K HN 0.578 nan 8.250 nan 0.000 0.473 19 N N 1.437 120.162 118.700 0.042 0.000 2.993 19 N HA -0.184 4.556 4.740 0.000 0.000 0.207 19 N C 0.857 176.312 175.510 -0.091 0.000 0.916 19 N CA 1.281 54.305 53.050 -0.044 0.000 1.033 19 N CB -1.606 36.873 38.487 -0.012 0.000 1.028 19 N HN 0.932 nan 8.380 nan 0.000 0.565 20 H N 0.498 119.545 119.070 -0.039 0.000 2.431 20 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 20 H C 1.464 176.750 175.328 -0.070 0.000 1.115 20 H CA 1.852 57.853 56.048 -0.077 0.000 1.277 20 H CB -0.098 29.608 29.762 -0.094 0.000 1.372 20 H HN 0.239 nan 8.280 nan 0.000 0.516 21 E N 1.649 121.425 120.200 -0.707 0.000 2.273 21 E HA -0.165 4.185 4.350 0.000 0.000 0.198 21 E C 2.193 178.688 176.600 -0.175 0.000 1.002 21 E CA 1.710 57.863 56.400 -0.411 0.000 0.828 21 E CB -0.269 29.194 29.700 -0.395 0.000 0.747 21 E HN 0.854 nan 8.360 nan 0.000 0.491 22 M N -1.557 117.959 119.600 -0.140 0.000 2.496 22 M HA 0.305 4.785 4.480 0.000 0.000 0.330 22 M C -0.621 175.643 176.300 -0.060 0.000 1.133 22 M CA -0.095 55.156 55.300 -0.082 0.000 0.964 22 M CB 0.598 33.157 32.600 -0.069 0.000 1.401 22 M HN -0.213 nan 8.290 nan 0.000 0.520 23 L N 0.851 122.037 121.223 -0.063 0.000 2.332 23 L HA 0.671 5.011 4.340 0.000 0.000 0.269 23 L C -0.337 176.495 176.870 -0.062 0.000 1.016 23 L CA -0.652 54.156 54.840 -0.054 0.000 0.809 23 L CB 2.037 44.064 42.059 -0.052 0.000 1.280 23 L HN 0.234 nan 8.230 nan 0.000 0.447 24 E N -0.586 119.578 120.200 -0.059 0.000 2.392 24 E HA 0.580 4.930 4.350 0.000 0.000 0.269 24 E C -0.112 176.455 176.600 -0.054 0.000 0.924 24 E CA -0.217 56.150 56.400 -0.054 0.000 0.784 24 E CB 2.164 31.845 29.700 -0.032 0.000 1.292 24 E HN 0.759 nan 8.360 nan 0.000 0.447 25 G N 1.750 110.530 108.800 -0.032 0.000 2.574 25 G HA2 -0.369 3.591 3.960 0.000 0.000 0.282 25 G HA3 -0.369 3.591 3.960 0.000 0.000 0.282 25 G C 0.534 175.446 174.900 0.021 0.000 1.257 25 G CA 0.438 45.539 45.100 0.001 0.000 0.956 25 G HN 0.612 nan 8.290 nan 0.000 0.560 26 N N 1.375 120.104 118.700 0.050 0.000 2.364 26 N HA -0.044 4.696 4.740 0.000 0.000 0.183 26 N C 1.910 177.470 175.510 0.084 0.000 1.022 26 N CA 1.495 54.629 53.050 0.141 0.000 0.883 26 N CB -0.235 38.282 38.487 0.049 0.000 0.965 26 N HN 0.598 nan 8.380 nan 0.000 0.438 27 E N 0.728 120.923 120.200 -0.008 0.000 2.401 27 E HA -0.092 4.258 4.350 0.000 0.000 0.199 27 E C 1.580 178.123 176.600 -0.095 0.000 1.023 27 E CA 0.357 56.743 56.400 -0.023 0.000 0.859 27 E CB -0.111 29.575 29.700 -0.025 0.000 0.780 27 E HN 0.458 nan 8.360 nan 0.000 0.523 28 R N -0.352 119.978 120.500 -0.283 0.000 2.189 28 R HA -0.031 4.309 4.340 0.000 0.000 0.218 28 R C 0.273 176.274 176.300 -0.497 0.000 1.074 28 R CA 0.659 56.480 56.100 -0.464 0.000 0.991 28 R CB 0.066 29.899 30.300 -0.779 0.000 0.883 28 R HN 0.141 nan 8.270 nan 0.000 0.457 29 Y N 0.162 120.483 120.300 0.034 0.000 2.567 29 Y HA 0.371 4.920 4.550 -0.001 0.000 0.333 29 Y C 0.100 176.014 175.900 0.024 0.000 1.106 29 Y CA -1.502 56.604 58.100 0.011 0.000 1.157 29 Y CB 1.201 39.657 38.460 -0.007 0.000 1.277 29 Y HN -0.032 nan 8.280 nan 0.000 0.490 30 E N -0.237 120.061 120.200 0.163 0.000 2.407 30 E HA 0.764 5.114 4.350 0.000 0.000 0.279 30 E C -0.817 175.636 176.600 -0.245 0.000 1.012 30 E CA -1.080 55.366 56.400 0.076 0.000 0.800 30 E CB 2.377 32.203 29.700 0.210 0.000 1.276 30 E HN 0.999 nan 8.360 nan 0.000 0.452 31 G N 0.180 108.573 108.800 -0.678 0.000 2.369 31 G HA2 -0.103 3.857 3.960 0.000 0.000 0.307 31 G HA3 -0.103 3.857 3.960 0.000 0.000 0.307 31 G C -0.635 173.517 174.900 -1.246 0.000 1.327 31 G CA -0.303 43.865 45.100 -1.554 0.000 0.963 31 G HN 0.622 nan 8.290 nan 0.000 0.590 32 Y N -0.105 119.329 120.300 -1.444 0.000 2.165 32 Y HA -0.100 4.451 4.550 0.002 0.000 0.286 32 Y C 2.910 178.723 175.900 -0.145 0.000 1.155 32 Y CA 3.023 60.799 58.100 -0.540 0.000 1.164 32 Y CB -0.399 37.949 38.460 -0.185 0.000 0.978 32 Y HN 0.538 nan 8.280 nan 0.000 0.513 33 C N -1.093 118.311 119.300 0.174 0.000 2.468 33 C HA -0.035 4.425 4.460 0.000 0.000 0.277 33 C C 2.758 177.718 174.990 -0.050 0.000 1.400 33 C CA 0.763 59.833 59.018 0.087 0.000 1.770 33 C CB -1.084 26.726 27.740 0.115 0.000 1.905 33 C HN 0.489 nan 8.230 nan 0.000 0.519 34 V N 1.140 121.015 119.914 -0.065 0.000 2.358 34 V HA -0.164 3.956 4.120 0.000 0.000 0.246 34 V C 2.081 178.191 176.094 0.026 0.000 1.047 34 V CA 2.096 64.396 62.300 0.001 0.000 1.035 34 V CB -0.590 31.249 31.823 0.026 0.000 0.658 34 V HN 0.452 nan 8.190 nan 0.000 0.452 35 D N -0.056 120.353 120.400 0.015 0.000 2.117 35 D HA -0.125 4.515 4.640 0.000 0.000 0.198 35 D C 1.956 178.221 176.300 -0.059 0.000 0.982 35 D CA 1.002 55.029 54.000 0.046 0.000 0.828 35 D CB -0.304 40.582 40.800 0.143 0.000 0.967 35 D HN 0.316 nan 8.370 nan 0.000 0.464 36 L N 1.093 122.215 121.223 -0.168 0.000 2.046 36 L HA -0.090 4.250 4.340 0.000 0.000 0.208 36 L C 2.120 178.874 176.870 -0.194 0.000 1.077 36 L CA 1.777 56.478 54.840 -0.231 0.000 0.747 36 L CB -0.875 40.971 42.059 -0.355 0.000 0.896 36 L HN -0.021 nan 8.230 nan 0.000 0.432 37 A N -0.432 122.275 122.820 -0.189 0.000 1.908 37 A HA -0.177 4.143 4.320 0.000 0.000 0.218 37 A C 2.473 179.834 177.584 -0.372 0.000 1.181 37 A CA 2.119 53.976 52.037 -0.301 0.000 0.627 37 A CB -1.263 17.566 19.000 -0.284 0.000 0.818 37 A HN 0.599 nan 8.150 nan 0.000 0.445 38 A N -0.544 122.199 122.820 -0.129 0.000 1.908 38 A HA -0.174 4.146 4.320 0.000 0.000 0.218 38 A C 1.985 179.529 177.584 -0.066 0.000 1.181 38 A CA 1.734 53.771 52.037 0.000 0.000 0.627 38 A CB -0.453 18.607 19.000 0.100 0.000 0.818 38 A HN 0.508 nan 8.150 nan 0.000 0.445 39 E N -0.115 120.051 120.200 -0.055 0.000 2.051 39 E HA -0.147 4.203 4.350 0.000 0.000 0.192 39 E C 2.051 178.671 176.600 0.034 0.000 0.991 39 E CA 1.180 57.592 56.400 0.019 0.000 0.799 39 E CB -0.401 29.307 29.700 0.014 0.000 0.748 39 E HN 0.730 nan 8.360 nan 0.000 0.449 40 I N 1.199 121.708 120.570 -0.102 0.000 2.179 40 I HA -0.265 3.905 4.170 0.000 0.000 0.242 40 I C 2.565 178.493 176.117 -0.316 0.000 1.088 40 I CA 1.133 62.357 61.300 -0.126 0.000 1.357 40 I CB -0.388 37.542 38.000 -0.117 0.000 1.051 40 I HN 0.002 nan 8.210 nan 0.000 0.409 41 A N 0.654 123.109 122.820 -0.609 0.000 1.940 41 A HA -0.282 4.038 4.320 0.000 0.000 0.219 41 A C 2.389 179.597 177.584 -0.626 0.000 1.176 41 A CA 2.055 53.373 52.037 -1.198 0.000 0.631 41 A CB -0.567 17.920 19.000 -0.854 0.000 0.814 41 A HN 0.388 nan 8.150 nan 0.000 0.446 42 K N -1.209 119.009 120.400 -0.303 0.000 2.026 42 K HA -0.202 4.118 4.320 0.000 0.000 0.208 42 K C 1.962 178.417 176.600 -0.241 0.000 1.048 42 K CA 1.564 57.716 56.287 -0.224 0.000 0.929 42 K CB -0.347 32.040 32.500 -0.189 0.000 0.713 42 K HN 0.670 nan 8.250 nan 0.000 0.439 43 H N -0.757 118.221 119.070 -0.154 0.000 2.423 43 H HA -0.054 4.506 4.556 0.006 0.000 0.297 43 H C 1.944 177.224 175.328 -0.080 0.000 1.075 43 H CA 1.355 57.347 56.048 -0.094 0.000 1.342 43 H CB 0.126 29.846 29.762 -0.070 0.000 1.395 43 H HN 0.338 nan 8.280 nan 0.000 0.530 44 C N -0.190 119.094 119.300 -0.027 0.000 2.696 44 C HA 0.258 4.718 4.460 0.000 0.000 0.264 44 C C 1.575 176.589 174.990 0.041 0.000 1.288 44 C CA 0.516 59.560 59.018 0.043 0.000 1.717 44 C CB -0.472 27.377 27.740 0.182 0.000 1.893 44 C HN 0.779 nan 8.230 nan 0.000 0.577 45 G N 1.843 110.588 108.800 -0.093 0.000 2.298 45 G HA2 -0.220 3.740 3.960 0.000 0.000 0.287 45 G HA3 -0.220 3.740 3.960 0.000 0.000 0.287 45 G C -0.367 174.583 174.900 0.084 0.000 1.075 45 G CA 0.524 45.608 45.100 -0.027 0.000 0.960 45 G HN 0.779 nan 8.290 nan 0.000 0.502 46 F N -1.882 118.104 119.950 0.060 0.000 2.613 46 F HA 0.876 5.403 4.527 -0.001 0.000 0.314 46 F C -0.238 175.654 175.800 0.154 0.000 1.075 46 F CA -2.457 55.592 58.000 0.081 0.000 0.945 46 F CB 1.174 40.214 39.000 0.066 0.000 1.310 46 F HN 0.041 nan 8.300 nan 0.000 0.467 47 K N 1.512 122.183 120.400 0.450 0.000 2.098 47 K HA 0.573 4.893 4.320 0.000 0.000 0.258 47 K C -1.593 175.309 176.600 0.503 0.000 0.973 47 K CA -0.749 55.734 56.287 0.327 0.000 0.898 47 K CB 1.646 34.222 32.500 0.126 0.000 1.057 47 K HN 0.809 nan 8.250 nan 0.000 0.447 48 Y N -1.622 118.812 120.300 0.223 0.000 2.655 48 Y HA 0.533 5.080 4.550 -0.005 0.000 0.336 48 Y C -1.389 174.577 175.900 0.109 0.000 1.154 48 Y CA -1.467 56.748 58.100 0.191 0.000 1.055 48 Y CB 1.369 40.015 38.460 0.310 0.000 1.295 48 Y HN 0.401 nan 8.280 nan 0.000 0.465 49 K N 2.507 122.999 120.400 0.153 0.000 2.545 49 K HA 0.550 4.870 4.320 0.000 0.000 0.252 49 K C -1.826 174.869 176.600 0.159 0.000 0.948 49 K CA -0.571 55.758 56.287 0.071 0.000 0.827 49 K CB 1.133 33.658 32.500 0.043 0.000 1.128 49 K HN 0.870 nan 8.250 nan 0.000 0.429 50 L N 3.827 125.156 121.223 0.176 0.000 2.360 50 L HA 0.250 4.590 4.340 0.000 0.000 0.276 50 L C 0.292 177.184 176.870 0.037 0.000 1.121 50 L CA -0.119 54.785 54.840 0.108 0.000 0.845 50 L CB 0.944 43.044 42.059 0.069 0.000 1.143 50 L HN 0.731 nan 8.230 nan 0.000 0.452 51 T N 1.273 115.811 114.554 -0.027 0.000 2.879 51 T HA 0.513 4.863 4.350 0.000 0.000 0.290 51 T C -0.308 174.336 174.700 -0.094 0.000 0.993 51 T CA -0.871 61.213 62.100 -0.026 0.000 0.975 51 T CB 1.241 70.110 68.868 0.001 0.000 0.981 51 T HN 0.167 nan 8.240 nan 0.000 0.439 52 I N 3.792 124.299 120.570 -0.104 0.000 2.556 52 I HA 0.139 4.309 4.170 0.000 0.000 0.284 52 I C 1.186 177.256 176.117 -0.078 0.000 1.114 52 I CA -0.756 60.467 61.300 -0.128 0.000 1.418 52 I CB 0.945 38.885 38.000 -0.099 0.000 1.394 52 I HN 0.631 nan 8.210 nan 0.000 0.552 53 V N 7.828 127.683 119.914 -0.098 0.000 2.557 53 V HA 0.060 4.180 4.120 0.000 0.000 0.301 53 V C 1.648 177.713 176.094 -0.048 0.000 1.026 53 V CA 0.842 63.098 62.300 -0.072 0.000 1.137 53 V CB 0.920 32.683 31.823 -0.099 0.000 0.917 53 V HN 1.043 nan 8.190 nan 0.000 0.484 54 G N 5.250 114.036 108.800 -0.023 0.000 2.529 54 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 54 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 54 G C 0.887 175.782 174.900 -0.008 0.000 1.177 54 G CA 1.096 46.191 45.100 -0.009 0.000 0.773 54 G HN 1.027 nan 8.290 nan 0.000 0.573 55 D N -0.471 119.926 120.400 -0.006 0.000 2.340 55 D HA 0.232 4.872 4.640 0.000 0.000 0.220 55 D C 1.690 177.984 176.300 -0.010 0.000 1.039 55 D CA 0.591 54.592 54.000 0.001 0.000 0.866 55 D CB -0.750 40.060 40.800 0.017 0.000 0.913 55 D HN 0.613 nan 8.370 nan 0.000 0.523 56 G N 0.250 109.026 108.800 -0.040 0.000 2.249 56 G HA2 -0.338 3.622 3.960 0.000 0.000 0.273 56 G HA3 -0.338 3.622 3.960 0.000 0.000 0.273 56 G C -0.021 174.827 174.900 -0.086 0.000 1.036 56 G CA 0.516 45.574 45.100 -0.070 0.000 0.824 56 G HN 0.499 nan 8.290 nan 0.000 0.504 57 K N -1.852 118.498 120.400 -0.083 0.000 2.281 57 K HA 0.607 4.927 4.320 0.000 0.000 0.242 57 K C 0.637 177.160 176.600 -0.129 0.000 0.971 57 K CA -1.110 55.154 56.287 -0.038 0.000 0.834 57 K CB 1.204 33.740 32.500 0.060 0.000 1.181 57 K HN -0.000 nan 8.250 nan 0.000 0.435 58 Y N 0.475 120.805 120.300 0.051 0.000 2.176 58 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 58 Y C 1.121 177.074 175.900 0.089 0.000 1.122 58 Y CA 1.148 59.276 58.100 0.046 0.000 1.128 58 Y CB 0.503 38.987 38.460 0.040 0.000 1.005 58 Y HN 0.763 nan 8.280 nan 0.000 0.509 59 G N -0.781 108.190 108.800 0.286 0.000 2.177 59 G HA2 0.486 4.446 3.960 0.000 0.000 0.202 59 G HA3 0.486 4.446 3.960 0.000 0.000 0.202 59 G C -1.804 173.325 174.900 0.383 0.000 1.581 59 G CA -0.438 44.850 45.100 0.313 0.000 0.983 59 G HN 0.437 nan 8.290 nan 0.000 0.689 60 A N 2.282 125.299 122.820 0.329 0.000 2.549 60 A HA 0.911 5.231 4.320 0.000 0.000 0.297 60 A C -0.257 177.188 177.584 -0.232 0.000 1.061 60 A CA -0.800 51.298 52.037 0.102 0.000 0.690 60 A CB 1.730 20.747 19.000 0.027 0.000 1.287 60 A HN 1.155 nan 8.150 nan 0.000 0.402 61 R N 1.417 121.414 120.500 -0.838 0.000 2.216 61 R HA 0.275 4.615 4.340 0.000 0.000 0.332 61 R C -0.939 175.070 176.300 -0.485 0.000 1.056 61 R CA -0.398 55.037 56.100 -1.109 0.000 0.901 61 R CB 0.493 29.801 30.300 -1.654 0.000 1.039 61 R HN 0.733 nan 8.270 nan 0.000 0.456 62 D N 4.119 124.337 120.400 -0.303 0.000 2.363 62 D HA 0.019 4.659 4.640 0.000 0.000 0.263 62 D C 1.007 177.214 176.300 -0.155 0.000 1.258 62 D CA 0.342 54.242 54.000 -0.167 0.000 0.907 62 D CB 1.250 41.994 40.800 -0.094 0.000 1.107 62 D HN 0.629 nan 8.370 nan 0.000 0.495 63 A N 4.329 127.072 122.820 -0.128 0.000 1.997 63 A HA -0.261 4.059 4.320 0.000 0.000 0.221 63 A C 1.788 179.332 177.584 -0.067 0.000 1.172 63 A CA 1.895 53.874 52.037 -0.096 0.000 0.645 63 A CB -0.347 18.616 19.000 -0.062 0.000 0.813 63 A HN 0.716 nan 8.150 nan 0.000 0.454 64 D N -0.701 119.665 120.400 -0.056 0.000 2.119 64 D HA -0.125 4.515 4.640 0.000 0.000 0.231 64 D C 2.236 178.513 176.300 -0.039 0.000 0.999 64 D CA 2.786 56.763 54.000 -0.038 0.000 0.915 64 D CB -0.739 40.044 40.800 -0.028 0.000 1.017 64 D HN 0.390 nan 8.370 nan 0.000 0.437 65 T N -1.480 113.051 114.554 -0.038 0.000 2.946 65 T HA -0.151 4.199 4.350 0.000 0.000 0.271 65 T C 1.161 175.842 174.700 -0.032 0.000 1.104 65 T CA 1.568 63.650 62.100 -0.031 0.000 1.114 65 T CB -0.285 68.565 68.868 -0.030 0.000 0.867 65 T HN 0.425 nan 8.240 nan 0.000 0.513 66 K N -0.238 120.125 120.400 -0.063 0.000 3.341 66 K HA -0.111 4.209 4.320 0.000 0.000 0.305 66 K C -0.511 176.051 176.600 -0.065 0.000 1.270 66 K CA 0.522 56.758 56.287 -0.085 0.000 0.897 66 K CB -1.323 31.156 32.500 -0.034 0.000 1.264 66 K HN 0.442 nan 8.250 nan 0.000 0.468 67 I N 0.355 120.903 120.570 -0.037 0.000 2.428 67 I HA 0.189 4.359 4.170 0.000 0.000 0.296 67 I C 0.762 176.924 176.117 0.075 0.000 0.985 67 I CA -0.306 61.051 61.300 0.094 0.000 1.260 67 I CB 0.491 38.517 38.000 0.043 0.000 1.389 67 I HN 0.012 nan 8.210 nan 0.000 0.484 68 W N 5.555 127.023 121.300 0.279 0.000 2.315 68 W HA 0.245 4.906 4.660 0.002 0.000 0.316 68 W C 0.592 177.240 176.519 0.214 0.000 1.211 68 W CA -0.067 57.394 57.345 0.192 0.000 1.201 68 W CB 0.685 30.202 29.460 0.095 0.000 1.184 68 W HN 0.557 nan 8.180 nan 0.000 0.544 69 N N 1.568 120.485 118.700 0.362 0.000 2.813 69 N HA 0.795 5.535 4.740 0.000 0.000 0.320 69 N C 0.562 176.204 175.510 0.220 0.000 1.315 69 N CA 0.012 53.204 53.050 0.238 0.000 0.871 69 N CB -0.019 38.547 38.487 0.132 0.000 1.241 69 N HN 0.681 nan 8.380 nan 0.000 0.602 70 G N -0.673 108.205 108.800 0.130 0.000 2.601 70 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 70 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 70 G C 0.633 175.562 174.900 0.049 0.000 1.289 70 G CA 0.552 45.697 45.100 0.075 0.000 0.920 70 G HN 0.668 nan 8.290 nan 0.000 0.571 71 M N -0.560 119.038 119.600 -0.004 0.000 2.159 71 M HA -0.077 4.403 4.480 0.000 0.000 0.263 71 M C 2.776 179.054 176.300 -0.036 0.000 1.063 71 M CA 1.849 57.127 55.300 -0.037 0.000 1.110 71 M CB -0.499 32.057 32.600 -0.074 0.000 1.374 71 M HN 0.360 nan 8.290 nan 0.000 0.411 72 V N 0.375 120.287 119.914 -0.003 0.000 2.343 72 V HA -0.205 3.915 4.120 0.000 0.000 0.247 72 V C 2.591 178.606 176.094 -0.131 0.000 1.051 72 V CA 2.218 64.448 62.300 -0.117 0.000 1.036 72 V CB -1.619 30.142 31.823 -0.104 0.000 0.654 72 V HN 0.625 nan 8.190 nan 0.000 0.451 73 G N -0.463 108.383 108.800 0.076 0.000 2.418 73 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 73 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 73 G C 1.446 176.423 174.900 0.128 0.000 1.158 73 G CA 0.617 45.831 45.100 0.189 0.000 0.771 73 G HN 0.478 nan 8.290 nan 0.000 0.545 74 E N 0.393 120.635 120.200 0.070 0.000 2.160 74 E HA -0.074 4.276 4.350 0.000 0.000 0.195 74 E C 2.624 179.203 176.600 -0.034 0.000 0.991 74 E CA 0.579 57.002 56.400 0.038 0.000 0.810 74 E CB -0.237 29.462 29.700 -0.002 0.000 0.742 74 E HN 0.469 nan 8.360 nan 0.000 0.466 75 L N -0.075 121.077 121.223 -0.117 0.000 2.068 75 L HA -0.091 4.249 4.340 0.000 0.000 0.204 75 L C 2.540 179.267 176.870 -0.237 0.000 1.076 75 L CA 0.469 55.202 54.840 -0.178 0.000 0.753 75 L CB -0.435 41.482 42.059 -0.237 0.000 0.910 75 L HN -0.046 nan 8.230 nan 0.000 0.439 76 V N -0.852 118.842 119.914 -0.367 0.000 2.332 76 V HA -0.301 3.819 4.120 0.000 0.000 0.248 76 V C 1.762 177.528 176.094 -0.546 0.000 1.055 76 V CA 1.785 63.753 62.300 -0.552 0.000 1.038 76 V CB -0.660 30.654 31.823 -0.847 0.000 0.651 76 V HN 0.372 nan 8.190 nan 0.000 0.450 77 Y N 0.290 120.566 120.300 -0.040 0.000 2.470 77 Y HA 0.459 5.009 4.550 0.000 0.000 0.284 77 Y C 1.795 177.678 175.900 -0.028 0.000 1.188 77 Y CA -0.003 58.087 58.100 -0.017 0.000 1.269 77 Y CB -0.354 38.111 38.460 0.008 0.000 1.094 77 Y HN 0.310 nan 8.280 nan 0.000 0.518 78 G N 0.249 109.056 108.800 0.012 0.000 2.176 78 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 78 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 78 G C 1.285 176.190 174.900 0.009 0.000 1.024 78 G CA 0.424 45.522 45.100 -0.004 0.000 0.755 78 G HN 0.241 nan 8.290 nan 0.000 0.507 79 K N -0.503 119.910 120.400 0.022 0.000 2.314 79 K HA 0.516 4.836 4.320 0.000 0.000 0.198 79 K C 1.233 177.826 176.600 -0.011 0.000 1.045 79 K CA 1.214 57.511 56.287 0.017 0.000 0.988 79 K CB 0.440 32.963 32.500 0.038 0.000 0.783 79 K HN 1.053 nan 8.250 nan 0.000 0.484 80 A N 0.639 123.438 122.820 -0.034 0.000 2.515 80 A HA 0.448 4.768 4.320 0.000 0.000 0.296 80 A C -0.347 177.187 177.584 -0.083 0.000 1.094 80 A CA -0.632 51.373 52.037 -0.054 0.000 0.718 80 A CB 1.231 20.196 19.000 -0.059 0.000 1.307 80 A HN -0.066 nan 8.150 nan 0.000 0.408 81 D N -0.073 120.268 120.400 -0.098 0.000 2.301 81 D HA 0.202 4.842 4.640 0.000 0.000 0.206 81 D C 0.103 176.310 176.300 -0.155 0.000 0.979 81 D CA 1.156 55.077 54.000 -0.133 0.000 0.874 81 D CB 0.766 41.470 40.800 -0.161 0.000 0.968 81 D HN 0.480 nan 8.370 nan 0.000 0.510 82 I N -0.389 120.098 120.570 -0.139 0.000 2.882 82 I HA 0.431 4.601 4.170 0.000 0.000 0.298 82 I C -2.084 173.970 176.117 -0.105 0.000 1.462 82 I CA -0.815 60.404 61.300 -0.134 0.000 1.000 82 I CB 2.163 40.076 38.000 -0.145 0.000 1.340 82 I HN -0.201 nan 8.210 nan 0.000 0.462 83 A N 7.660 130.419 122.820 -0.101 0.000 2.304 83 A HA 0.798 5.118 4.320 0.000 0.000 0.314 83 A C -1.107 176.455 177.584 -0.038 0.000 1.187 83 A CA -0.419 51.572 52.037 -0.077 0.000 0.810 83 A CB 0.759 19.705 19.000 -0.089 0.000 1.183 83 A HN 0.558 nan 8.150 nan 0.000 0.487 84 I N 2.583 123.125 120.570 -0.046 0.000 2.464 84 I HA 0.597 4.767 4.170 0.000 0.000 0.277 84 I C 0.216 176.307 176.117 -0.043 0.000 1.040 84 I CA 0.089 61.362 61.300 -0.046 0.000 1.153 84 I CB 1.177 39.119 38.000 -0.096 0.000 1.274 84 I HN 0.808 nan 8.210 nan 0.000 0.469 85 A N 7.483 130.311 122.820 0.012 0.000 2.564 85 A HA 0.712 5.032 4.320 0.000 0.000 0.291 85 A C -2.789 174.744 177.584 -0.085 0.000 1.102 85 A CA -0.913 51.091 52.037 -0.056 0.000 0.660 85 A CB 1.289 20.231 19.000 -0.096 0.000 1.283 85 A HN 0.330 nan 8.150 nan 0.000 0.430 86 P HA 0.269 nan 4.420 nan 0.000 0.226 86 P C -0.795 175.948 177.300 -0.928 0.000 1.783 86 P CA 0.181 62.511 63.100 -1.284 0.000 0.980 86 P CB -0.421 30.235 31.700 -1.740 0.000 1.967 87 L N 1.998 123.041 121.223 -0.301 0.000 2.260 87 L HA 0.310 4.650 4.340 0.000 0.000 0.289 87 L C 0.152 177.085 176.870 0.105 0.000 1.057 87 L CA 0.160 55.029 54.840 0.048 0.000 0.811 87 L CB 0.777 42.984 42.059 0.245 0.000 1.184 87 L HN -0.038 nan 8.230 nan 0.000 0.429 88 T N 6.359 120.964 114.554 0.084 0.000 2.870 88 T HA 0.322 4.672 4.350 0.000 0.000 0.300 88 T C 0.499 175.038 174.700 -0.269 0.000 0.989 88 T CA 0.040 62.151 62.100 0.018 0.000 1.139 88 T CB 0.051 68.912 68.868 -0.012 0.000 0.920 88 T HN 0.398 nan 8.240 nan 0.000 0.537 89 I N 4.438 124.690 120.570 -0.530 0.000 2.436 89 I HA 0.225 4.395 4.170 0.000 0.000 0.289 89 I C 1.089 176.920 176.117 -0.478 0.000 1.083 89 I CA -0.022 60.686 61.300 -0.987 0.000 1.372 89 I CB 0.219 37.745 38.000 -0.790 0.000 1.408 89 I HN 0.725 nan 8.210 nan 0.000 0.516 90 T N 2.721 117.066 114.554 -0.349 0.000 2.883 90 T HA 0.333 4.683 4.350 0.000 0.000 0.296 90 T C 0.452 175.130 174.700 -0.037 0.000 1.117 90 T CA -0.887 61.141 62.100 -0.121 0.000 1.006 90 T CB 1.782 70.636 68.868 -0.023 0.000 1.191 90 T HN 0.353 nan 8.240 nan 0.000 0.508 91 L N 2.424 123.642 121.223 -0.008 0.000 1.994 91 L HA -0.011 4.329 4.340 0.000 0.000 0.208 91 L C 2.732 179.647 176.870 0.075 0.000 1.071 91 L CA 2.608 57.462 54.840 0.023 0.000 0.745 91 L CB -1.002 41.064 42.059 0.011 0.000 0.892 91 L HN 0.794 nan 8.230 nan 0.000 0.431 92 V N -2.200 117.781 119.914 0.111 0.000 2.392 92 V HA -0.256 3.864 4.120 0.000 0.000 0.249 92 V C 2.569 178.807 176.094 0.240 0.000 1.059 92 V CA 2.021 64.445 62.300 0.206 0.000 1.051 92 V CB -1.081 30.898 31.823 0.259 0.000 0.658 92 V HN 0.495 nan 8.190 nan 0.000 0.455 93 R N 0.337 120.950 120.500 0.188 0.000 2.075 93 R HA -0.058 4.282 4.340 0.000 0.000 0.226 93 R C 2.438 178.801 176.300 0.105 0.000 1.114 93 R CA 1.498 57.650 56.100 0.086 0.000 0.972 93 R CB -0.357 30.106 30.300 0.271 0.000 0.869 93 R HN 0.619 nan 8.270 nan 0.000 0.437 94 E N 1.230 121.557 120.200 0.211 0.000 2.333 94 E HA -0.181 4.169 4.350 0.000 0.000 0.198 94 E C 1.221 177.854 176.600 0.054 0.000 1.007 94 E CA 1.130 57.643 56.400 0.190 0.000 0.845 94 E CB 0.159 29.946 29.700 0.146 0.000 0.766 94 E HN 0.337 nan 8.360 nan 0.000 0.507 95 E N -0.784 119.438 120.200 0.036 0.000 2.274 95 E HA -0.102 4.248 4.350 0.000 0.000 0.194 95 E C 1.773 178.348 176.600 -0.041 0.000 0.996 95 E CA 1.225 57.635 56.400 0.018 0.000 0.840 95 E CB 0.402 30.140 29.700 0.064 0.000 0.772 95 E HN 0.376 nan 8.360 nan 0.000 0.491 96 V N -1.566 118.266 119.914 -0.137 0.000 3.612 96 V HA 0.277 4.397 4.120 0.000 0.000 0.268 96 V C 0.749 176.655 176.094 -0.314 0.000 1.365 96 V CA -0.296 61.850 62.300 -0.257 0.000 1.044 96 V CB -0.276 31.262 31.823 -0.475 0.000 0.820 96 V HN 0.119 nan 8.190 nan 0.000 0.444 97 I N -2.918 117.472 120.570 -0.300 0.000 3.174 97 I HA 0.753 4.923 4.170 0.000 0.000 0.313 97 I C -1.589 174.359 176.117 -0.283 0.000 1.155 97 I CA -0.840 60.254 61.300 -0.345 0.000 0.977 97 I CB 2.198 39.897 38.000 -0.502 0.000 1.248 97 I HN -0.192 nan 8.210 nan 0.000 0.453 98 D N 1.458 121.668 120.400 -0.316 0.000 2.228 98 D HA 0.610 5.250 4.640 0.000 0.000 0.247 98 D C -1.362 174.737 176.300 -0.335 0.000 0.995 98 D CA 0.176 54.059 54.000 -0.195 0.000 0.903 98 D CB 2.173 42.905 40.800 -0.115 0.000 1.205 98 D HN 0.338 nan 8.370 nan 0.000 0.459 99 F N 0.127 120.059 119.950 -0.030 0.000 2.563 99 F HA 0.259 4.786 4.527 -0.000 0.000 0.316 99 F C 0.955 176.762 175.800 0.012 0.000 1.076 99 F CA -0.819 57.178 58.000 -0.005 0.000 0.921 99 F CB 1.692 40.688 39.000 -0.006 0.000 1.209 99 F HN 0.153 nan 8.300 nan 0.000 0.462 100 S N 1.673 117.524 115.700 0.252 0.000 2.655 100 S HA 0.441 4.911 4.470 0.000 0.000 0.265 100 S C -0.143 174.553 174.600 0.160 0.000 1.240 100 S CA -1.048 57.253 58.200 0.168 0.000 0.986 100 S CB 0.718 64.018 63.200 0.167 0.000 0.985 100 S HN 0.381 nan 8.310 nan 0.000 0.562 101 K N 1.248 121.712 120.400 0.106 0.000 2.336 101 K HA 0.278 4.598 4.320 0.000 0.000 0.262 101 K C -2.525 174.125 176.600 0.083 0.000 0.992 101 K CA -1.689 54.638 56.287 0.066 0.000 0.927 101 K CB -0.658 31.869 32.500 0.045 0.000 0.956 101 K HN 0.453 nan 8.250 nan 0.000 0.495 102 P HA -0.043 nan 4.420 nan 0.000 0.266 102 P C 0.094 177.424 177.300 0.050 0.000 1.195 102 P CA 0.237 63.305 63.100 -0.054 0.000 0.768 102 P CB 0.091 31.707 31.700 -0.140 0.000 0.838 103 F N 0.951 120.957 119.950 0.094 0.000 2.678 103 F HA 0.550 5.078 4.527 0.002 0.000 0.305 103 F C 0.257 176.139 175.800 0.136 0.000 1.090 103 F CA -0.312 57.762 58.000 0.123 0.000 1.272 103 F CB 0.205 39.310 39.000 0.175 0.000 1.060 103 F HN 0.117 nan 8.300 nan 0.000 0.576 104 M N 0.546 120.022 119.600 -0.207 0.000 2.426 104 M HA 0.479 4.959 4.480 0.000 0.000 0.289 104 M C -1.714 174.362 176.300 -0.373 0.000 1.168 104 M CA -0.242 54.943 55.300 -0.192 0.000 0.933 104 M CB 2.136 34.662 32.600 -0.124 0.000 1.750 104 M HN -0.108 nan 8.290 nan 0.000 0.494 105 S N 5.056 120.582 115.700 -0.289 0.000 2.501 105 S HA 0.921 5.391 4.470 0.000 0.000 0.301 105 S C -1.043 173.352 174.600 -0.342 0.000 1.096 105 S CA -0.788 57.228 58.200 -0.307 0.000 1.063 105 S CB 1.560 64.645 63.200 -0.192 0.000 1.042 105 S HN 0.585 nan 8.310 nan 0.000 0.494 106 L N -0.470 120.529 121.223 -0.373 0.000 2.963 106 L HA 1.016 5.356 4.340 0.000 0.000 0.273 106 L C -0.493 176.206 176.870 -0.284 0.000 1.078 106 L CA -0.825 53.820 54.840 -0.325 0.000 0.970 106 L CB 0.913 42.717 42.059 -0.425 0.000 1.564 106 L HN 0.794 nan 8.230 nan 0.000 0.381 107 G N -0.181 108.475 108.800 -0.240 0.000 2.698 107 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 107 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 107 G C -1.237 173.513 174.900 -0.251 0.000 1.437 107 G CA -0.818 44.129 45.100 -0.255 0.000 0.852 107 G HN 0.621 nan 8.290 nan 0.000 0.499 108 I N 1.572 121.930 120.570 -0.353 0.000 2.710 108 I HA 0.297 4.467 4.170 0.000 0.000 0.286 108 I C 0.925 176.912 176.117 -0.217 0.000 1.181 108 I CA 0.499 61.602 61.300 -0.329 0.000 1.430 108 I CB 1.032 38.696 38.000 -0.559 0.000 1.367 108 I HN 0.604 nan 8.210 nan 0.000 0.577 109 S N 6.195 121.816 115.700 -0.131 0.000 2.685 109 S HA 0.701 5.171 4.470 0.000 0.000 0.282 109 S C -0.775 173.797 174.600 -0.046 0.000 1.159 109 S CA -0.992 57.166 58.200 -0.071 0.000 0.833 109 S CB 1.758 64.937 63.200 -0.035 0.000 1.151 109 S HN 0.397 nan 8.310 nan 0.000 0.485 110 I N 1.625 122.183 120.570 -0.021 0.000 2.354 110 I HA 0.401 4.571 4.170 0.000 0.000 0.292 110 I C -0.262 175.866 176.117 0.019 0.000 0.989 110 I CA -0.491 60.799 61.300 -0.018 0.000 1.188 110 I CB 1.668 39.651 38.000 -0.028 0.000 1.342 110 I HN 0.622 nan 8.210 nan 0.000 0.457 111 M N 8.553 128.183 119.600 0.049 0.000 2.205 111 M HA 0.619 5.099 4.480 0.000 0.000 0.344 111 M C -1.136 175.216 176.300 0.087 0.000 1.085 111 M CA -0.531 54.829 55.300 0.099 0.000 1.001 111 M CB 1.359 34.073 32.600 0.190 0.000 1.626 111 M HN 0.620 nan 8.290 nan 0.000 0.442 112 I N 1.007 121.619 120.570 0.070 0.000 2.892 112 I HA 0.593 4.763 4.170 0.000 0.000 0.306 112 I C -1.043 175.114 176.117 0.067 0.000 1.078 112 I CA -1.131 60.204 61.300 0.059 0.000 1.032 112 I CB 1.972 39.993 38.000 0.034 0.000 1.229 112 I HN 0.698 nan 8.210 nan 0.000 0.435 113 K N 3.113 123.553 120.400 0.067 0.000 2.298 113 K HA 0.272 4.592 4.320 0.000 0.000 0.280 113 K C -0.385 176.242 176.600 0.045 0.000 1.032 113 K CA -0.448 55.875 56.287 0.060 0.000 0.958 113 K CB 0.778 33.316 32.500 0.063 0.000 0.978 113 K HN 0.589 nan 8.250 nan 0.000 0.472 114 K N 1.899 122.322 120.400 0.039 0.000 2.550 114 K HA -0.082 4.238 4.320 0.000 0.000 0.280 114 K C 0.839 177.456 176.600 0.028 0.000 0.987 114 K CA 1.239 57.545 56.287 0.032 0.000 1.048 114 K CB 0.200 32.717 32.500 0.028 0.000 0.879 114 K HN 0.986 nan 8.250 nan 0.000 0.491 115 G N 2.037 110.852 108.800 0.024 0.000 2.234 115 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 115 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 115 G C 0.239 175.151 174.900 0.020 0.000 0.997 115 G CA 0.032 45.145 45.100 0.021 0.000 0.623 115 G HN 0.588 nan 8.290 nan 0.000 0.514 116 T N 4.312 118.880 114.554 0.024 0.000 2.867 116 T HA 0.423 4.773 4.350 0.000 0.000 0.297 116 T C -1.526 173.183 174.700 0.014 0.000 0.989 116 T CA 0.470 62.583 62.100 0.022 0.000 1.159 116 T CB 1.455 70.339 68.868 0.026 0.000 0.928 116 T HN 0.267 nan 8.240 nan 0.000 0.538 117 P HA 0.283 nan 4.420 nan 0.000 0.226 117 P C -0.879 176.420 177.300 -0.002 0.000 1.783 117 P CA -0.065 63.038 63.100 0.005 0.000 0.980 117 P CB -0.224 31.479 31.700 0.005 0.000 1.967 118 I N 1.353 121.920 120.570 -0.004 0.000 2.569 118 I HA 0.222 4.392 4.170 0.000 0.000 0.290 118 I C 0.907 177.017 176.117 -0.012 0.000 1.088 118 I CA -0.625 60.665 61.300 -0.016 0.000 1.047 118 I CB 2.522 40.505 38.000 -0.029 0.000 1.237 118 I HN 0.073 nan 8.210 nan 0.000 0.421 119 E N 2.688 122.880 120.200 -0.013 0.000 2.508 119 E HA 0.134 4.484 4.350 0.000 0.000 0.217 119 E C 0.077 176.674 176.600 -0.005 0.000 0.896 119 E CA 0.074 56.470 56.400 -0.005 0.000 1.118 119 E CB 1.125 30.824 29.700 -0.002 0.000 1.133 119 E HN 0.698 nan 8.360 nan 0.000 0.526 120 S N -1.100 114.593 115.700 -0.012 0.000 2.643 120 S HA 0.598 5.068 4.470 0.000 0.000 0.270 120 S C 0.668 175.263 174.600 -0.009 0.000 1.166 120 S CA -0.350 57.851 58.200 0.002 0.000 0.815 120 S CB 1.169 64.377 63.200 0.014 0.000 1.139 120 S HN -0.024 nan 8.310 nan 0.000 0.472 121 A N 0.537 123.385 122.820 0.047 0.000 1.933 121 A HA -0.027 4.293 4.320 0.000 0.000 0.218 121 A C 1.946 179.547 177.584 0.029 0.000 1.175 121 A CA 1.911 53.995 52.037 0.078 0.000 0.628 121 A CB -1.203 18.002 19.000 0.342 0.000 0.814 121 A HN 0.954 nan 8.150 nan 0.000 0.444 122 E N -0.175 120.041 120.200 0.028 0.000 2.077 122 E HA -0.247 4.103 4.350 0.000 0.000 0.193 122 E C 1.312 177.897 176.600 -0.024 0.000 0.989 122 E CA 1.377 57.775 56.400 -0.004 0.000 0.800 122 E CB -0.131 29.562 29.700 -0.013 0.000 0.746 122 E HN 0.523 nan 8.360 nan 0.000 0.452 123 D N 0.551 120.932 120.400 -0.032 0.000 2.104 123 D HA -0.186 4.454 4.640 0.000 0.000 0.194 123 D C 2.086 178.345 176.300 -0.069 0.000 0.994 123 D CA 0.949 54.925 54.000 -0.041 0.000 0.830 123 D CB -0.304 40.474 40.800 -0.037 0.000 0.959 123 D HN 0.240 nan 8.370 nan 0.000 0.452 124 L N 0.831 121.973 121.223 -0.136 0.000 2.012 124 L HA -0.202 4.138 4.340 0.000 0.000 0.210 124 L C 2.502 179.282 176.870 -0.149 0.000 1.073 124 L CA 1.605 56.290 54.840 -0.259 0.000 0.748 124 L CB -0.643 41.019 42.059 -0.663 0.000 0.891 124 L HN 0.105 nan 8.230 nan 0.000 0.431 125 S N -0.727 114.916 115.700 -0.095 0.000 2.474 125 S HA -0.154 4.316 4.470 0.000 0.000 0.235 125 S C 1.552 176.165 174.600 0.021 0.000 0.997 125 S CA 0.782 59.002 58.200 0.034 0.000 0.949 125 S CB -0.261 62.981 63.200 0.070 0.000 0.766 125 S HN 0.411 nan 8.310 nan 0.000 0.517 126 K N 0.976 121.372 120.400 -0.007 0.000 2.437 126 K HA 0.200 4.520 4.320 0.000 0.000 0.205 126 K C 0.038 176.628 176.600 -0.017 0.000 1.026 126 K CA -0.148 56.134 56.287 -0.008 0.000 1.153 126 K CB 0.303 32.797 32.500 -0.010 0.000 0.863 126 K HN 0.683 nan 8.250 nan 0.000 0.502 127 Q N -1.770 118.015 119.800 -0.025 0.000 2.565 127 Q HA 0.294 4.634 4.340 0.000 0.000 0.294 127 Q C 0.148 176.106 176.000 -0.071 0.000 1.005 127 Q CA -0.900 54.882 55.803 -0.034 0.000 0.771 127 Q CB 1.122 29.846 28.738 -0.023 0.000 1.486 127 Q HN -0.023 nan 8.270 nan 0.000 0.422 128 T N -4.291 110.219 114.554 -0.074 0.000 3.041 128 T HA 0.171 4.521 4.350 0.000 0.000 0.276 128 T C 0.936 175.592 174.700 -0.072 0.000 0.948 128 T CA 0.428 62.453 62.100 -0.124 0.000 0.885 128 T CB 0.152 68.960 68.868 -0.099 0.000 1.175 128 T HN 0.550 nan 8.240 nan 0.000 0.529 129 E N 1.880 122.061 120.200 -0.032 0.000 2.106 129 E HA 0.110 4.460 4.350 0.000 0.000 0.192 129 E C 0.225 176.833 176.600 0.013 0.000 0.984 129 E CA 0.739 57.136 56.400 -0.005 0.000 0.806 129 E CB -0.278 29.423 29.700 0.002 0.000 0.750 129 E HN 0.690 nan 8.360 nan 0.000 0.458 130 I N 1.446 122.027 120.570 0.017 0.000 2.312 130 I HA 0.339 4.509 4.170 0.000 0.000 0.290 130 I C 0.029 176.193 176.117 0.079 0.000 1.008 130 I CA -0.853 60.482 61.300 0.058 0.000 1.226 130 I CB 1.390 39.425 38.000 0.058 0.000 1.371 130 I HN 0.070 nan 8.210 nan 0.000 0.468 131 A N 7.029 129.916 122.820 0.112 0.000 2.332 131 A HA 0.682 5.002 4.320 0.000 0.000 0.258 131 A C -0.933 176.707 177.584 0.094 0.000 1.087 131 A CA 0.013 52.125 52.037 0.125 0.000 0.802 131 A CB 0.426 19.579 19.000 0.255 0.000 1.042 131 A HN 0.714 nan 8.150 nan 0.000 0.489 132 Y N -2.225 118.101 120.300 0.043 0.000 2.521 132 Y HA 0.714 5.264 4.550 -0.000 0.000 0.332 132 Y C -0.027 175.805 175.900 -0.114 0.000 1.121 132 Y CA -0.479 57.460 58.100 -0.268 0.000 1.037 132 Y CB 0.685 39.032 38.460 -0.188 0.000 1.330 132 Y HN 1.069 nan 8.280 nan 0.000 0.452 133 G N 0.038 108.838 108.800 0.001 0.000 2.870 133 G HA2 0.636 4.596 3.960 0.000 0.000 0.299 133 G HA3 0.636 4.596 3.960 0.000 0.000 0.299 133 G C -1.554 173.494 174.900 0.247 0.000 1.324 133 G CA -0.464 44.688 45.100 0.085 0.000 0.808 133 G HN 0.850 nan 8.290 nan 0.000 0.535 134 T N -1.598 113.208 114.554 0.421 0.000 2.671 134 T HA 0.537 4.887 4.350 0.000 0.000 0.300 134 T C -1.631 173.420 174.700 0.585 0.000 1.238 134 T CA -0.360 61.953 62.100 0.355 0.000 1.020 134 T CB 1.354 70.402 68.868 0.301 0.000 1.503 134 T HN 0.762 nan 8.240 nan 0.000 0.497 135 L N 2.344 123.801 121.223 0.391 0.000 2.371 135 L HA 0.481 4.821 4.340 0.000 0.000 0.272 135 L C -0.150 176.883 176.870 0.272 0.000 1.124 135 L CA -0.020 55.048 54.840 0.380 0.000 0.816 135 L CB 0.641 42.878 42.059 0.297 0.000 1.129 135 L HN 0.533 nan 8.230 nan 0.000 0.448 136 D N 2.234 122.775 120.400 0.234 0.000 2.339 136 D HA 0.155 4.795 4.640 0.000 0.000 0.245 136 D C 0.461 176.833 176.300 0.119 0.000 1.115 136 D CA 0.547 54.615 54.000 0.113 0.000 0.917 136 D CB 1.199 42.062 40.800 0.106 0.000 1.192 136 D HN 0.722 nan 8.370 nan 0.000 0.428 137 S N -0.435 115.305 115.700 0.067 0.000 3.587 137 S HA -0.121 4.349 4.470 0.000 0.000 0.337 137 S C 0.440 175.132 174.600 0.153 0.000 1.119 137 S CA 0.743 59.002 58.200 0.099 0.000 0.976 137 S CB -1.256 62.015 63.200 0.118 0.000 0.922 137 S HN 0.739 nan 8.310 nan 0.000 0.503 138 G N 0.505 109.374 108.800 0.115 0.000 2.816 138 G HA2 0.640 4.600 3.960 0.000 0.000 0.288 138 G HA3 0.640 4.600 3.960 0.000 0.000 0.288 138 G C 0.632 175.564 174.900 0.053 0.000 1.334 138 G CA 0.043 45.196 45.100 0.089 0.000 0.978 138 G HN 0.644 nan 8.290 nan 0.000 0.493 139 S N -1.341 114.366 115.700 0.012 0.000 2.428 139 S HA -0.079 4.391 4.470 0.000 0.000 0.230 139 S C 1.983 176.596 174.600 0.021 0.000 1.014 139 S CA 1.890 60.097 58.200 0.012 0.000 0.957 139 S CB -0.344 62.843 63.200 -0.022 0.000 0.784 139 S HN 0.434 nan 8.310 nan 0.000 0.499 140 T N 2.194 116.758 114.554 0.017 0.000 2.777 140 T HA 0.007 4.357 4.350 0.000 0.000 0.266 140 T C 1.743 176.600 174.700 0.261 0.000 1.040 140 T CA 1.477 63.622 62.100 0.076 0.000 1.141 140 T CB -0.253 68.644 68.868 0.049 0.000 0.868 140 T HN 0.534 nan 8.240 nan 0.000 0.444 141 K N 0.790 121.311 120.400 0.202 0.000 2.057 141 K HA -0.149 4.171 4.320 0.000 0.000 0.206 141 K C 2.329 178.939 176.600 0.017 0.000 1.050 141 K CA 1.417 57.829 56.287 0.208 0.000 0.935 141 K CB -0.042 32.502 32.500 0.073 0.000 0.715 141 K HN 0.114 nan 8.250 nan 0.000 0.439 142 E N 0.246 120.429 120.200 -0.029 0.000 2.110 142 E HA -0.188 4.162 4.350 0.000 0.000 0.193 142 E C 1.622 178.126 176.600 -0.159 0.000 0.988 142 E CA 1.114 57.435 56.400 -0.130 0.000 0.804 142 E CB -0.364 29.302 29.700 -0.056 0.000 0.745 142 E HN 0.374 nan 8.360 nan 0.000 0.458 143 F N -0.274 119.547 119.950 -0.214 0.000 2.095 143 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 143 F C 1.663 177.220 175.800 -0.404 0.000 1.104 143 F CA 1.642 59.445 58.000 -0.328 0.000 1.232 143 F CB -0.426 38.310 39.000 -0.441 0.000 0.987 143 F HN 0.053 nan 8.300 nan 0.000 0.475 144 F N 0.594 120.463 119.950 -0.136 0.000 2.186 144 F HA -0.049 4.478 4.527 0.000 0.000 0.299 144 F C 2.700 178.121 175.800 -0.632 0.000 1.090 144 F CA 1.654 59.545 58.000 -0.182 0.000 1.307 144 F CB -0.835 38.318 39.000 0.255 0.000 1.019 144 F HN -0.100 nan 8.300 nan 0.000 0.489 145 R N 0.276 120.176 120.500 -0.999 0.000 2.120 145 R HA -0.127 4.213 4.340 0.000 0.000 0.234 145 R C 1.888 177.737 176.300 -0.752 0.000 1.123 145 R CA 1.249 56.373 56.100 -1.627 0.000 0.975 145 R CB 0.030 29.581 30.300 -1.248 0.000 0.866 145 R HN 0.037 nan 8.270 nan 0.000 0.446 146 R N 0.088 120.281 120.500 -0.512 0.000 2.265 146 R HA 0.139 4.479 4.340 0.000 0.000 0.194 146 R C 0.652 176.764 176.300 -0.314 0.000 0.931 146 R CA 0.129 56.026 56.100 -0.338 0.000 1.032 146 R CB -0.160 29.976 30.300 -0.274 0.000 0.980 146 R HN 0.034 nan 8.270 nan 0.000 0.497 147 S N 1.554 116.998 115.700 -0.428 0.000 2.552 147 S HA 0.012 4.482 4.470 0.000 0.000 0.289 147 S C 0.881 175.406 174.600 -0.124 0.000 1.304 147 S CA 0.135 58.121 58.200 -0.357 0.000 1.063 147 S CB 0.470 63.403 63.200 -0.446 0.000 0.848 147 S HN 0.001 nan 8.310 nan 0.000 0.499 148 K N 3.310 123.657 120.400 -0.089 0.000 2.358 148 K HA 0.245 4.565 4.320 0.000 0.000 0.200 148 K C -0.328 176.257 176.600 -0.024 0.000 1.030 148 K CA -0.146 56.120 56.287 -0.036 0.000 1.097 148 K CB -0.046 32.430 32.500 -0.040 0.000 0.862 148 K HN 0.475 nan 8.250 nan 0.000 0.534 149 I N 1.508 122.063 120.570 -0.026 0.000 2.533 149 I HA -0.019 4.151 4.170 0.000 0.000 0.284 149 I C 1.644 177.697 176.117 -0.107 0.000 1.109 149 I CA -0.017 61.227 61.300 -0.093 0.000 1.412 149 I CB 1.071 38.968 38.000 -0.173 0.000 1.396 149 I HN 0.103 nan 8.210 nan 0.000 0.543 150 A N 6.130 128.886 122.820 -0.106 0.000 1.881 150 A HA -0.213 4.107 4.320 0.000 0.000 0.219 150 A C 2.232 179.785 177.584 -0.051 0.000 1.215 150 A CA 2.590 54.592 52.037 -0.059 0.000 0.648 150 A CB -1.086 17.877 19.000 -0.061 0.000 0.832 150 A HN 0.580 nan 8.150 nan 0.000 0.455 151 V N -1.011 118.796 119.914 -0.178 0.000 2.332 151 V HA -0.266 3.854 4.120 0.000 0.000 0.248 151 V C 2.398 178.565 176.094 0.123 0.000 1.055 151 V CA 2.291 64.521 62.300 -0.117 0.000 1.038 151 V CB -1.031 30.626 31.823 -0.277 0.000 0.651 151 V HN 0.559 nan 8.190 nan 0.000 0.450 152 F N 0.586 120.667 119.950 0.219 0.000 2.206 152 F HA -0.053 4.474 4.527 0.000 0.000 0.298 152 F C 2.226 178.263 175.800 0.394 0.000 1.090 152 F CA 1.151 59.377 58.000 0.376 0.000 1.323 152 F CB -1.175 37.926 39.000 0.169 0.000 1.028 152 F HN 0.311 nan 8.300 nan 0.000 0.492 153 D N 0.265 120.892 120.400 0.378 0.000 2.117 153 D HA -0.198 4.442 4.640 0.000 0.000 0.197 153 D C 2.255 178.771 176.300 0.360 0.000 0.987 153 D CA 1.317 55.517 54.000 0.334 0.000 0.829 153 D CB -0.042 40.868 40.800 0.184 0.000 0.961 153 D HN 0.156 nan 8.370 nan 0.000 0.460 154 K N -0.513 120.056 120.400 0.282 0.000 2.057 154 K HA -0.137 4.183 4.320 0.000 0.000 0.207 154 K C 2.153 178.952 176.600 0.332 0.000 1.049 154 K CA 1.136 57.570 56.287 0.244 0.000 0.931 154 K CB -0.046 32.556 32.500 0.169 0.000 0.714 154 K HN 0.240 nan 8.250 nan 0.000 0.440 155 M N -0.437 119.425 119.600 0.436 0.000 2.117 155 M HA -0.199 4.281 4.480 0.000 0.000 0.262 155 M C 2.090 178.687 176.300 0.496 0.000 1.065 155 M CA 1.522 57.145 55.300 0.539 0.000 1.114 155 M CB -0.474 32.431 32.600 0.508 0.000 1.361 155 M HN 0.419 nan 8.290 nan 0.000 0.408 156 W N 1.852 123.352 121.300 0.333 0.000 2.355 156 W HA -0.235 4.425 4.660 0.000 0.000 0.309 156 W C 2.337 178.964 176.519 0.179 0.000 1.206 156 W CA 2.183 59.686 57.345 0.264 0.000 1.284 156 W CB -0.436 29.202 29.460 0.297 0.000 1.145 156 W HN 0.387 nan 8.180 nan 0.000 0.502 157 T N -1.573 113.036 114.554 0.092 0.000 2.803 157 T HA -0.356 3.994 4.350 0.000 0.000 0.269 157 T C 1.606 176.226 174.700 -0.132 0.000 1.052 157 T CA 1.698 63.750 62.100 -0.081 0.000 1.136 157 T CB -1.272 67.645 68.868 0.081 0.000 0.864 157 T HN 0.389 nan 8.240 nan 0.000 0.467 158 Y N 1.873 122.103 120.300 -0.117 0.000 2.130 158 Y HA 0.144 4.694 4.550 -0.000 0.000 0.287 158 Y C 2.492 178.209 175.900 -0.305 0.000 1.124 158 Y CA 1.036 59.030 58.100 -0.177 0.000 1.118 158 Y CB -0.547 37.826 38.460 -0.146 0.000 0.994 158 Y HN 0.097 nan 8.280 nan 0.000 0.497 159 M N 0.957 120.079 119.600 -0.797 0.000 2.082 159 M HA -0.254 4.226 4.480 0.000 0.000 0.258 159 M C 2.339 178.188 176.300 -0.752 0.000 1.069 159 M CA 2.484 57.210 55.300 -0.957 0.000 1.102 159 M CB -0.579 31.751 32.600 -0.450 0.000 1.336 159 M HN 0.395 nan 8.290 nan 0.000 0.404 160 R N 0.391 120.431 120.500 -0.767 0.000 2.200 160 R HA -0.089 4.251 4.340 0.000 0.000 0.234 160 R C 1.382 177.468 176.300 -0.357 0.000 1.127 160 R CA 1.777 57.497 56.100 -0.634 0.000 0.989 160 R CB -0.534 29.116 30.300 -1.084 0.000 0.869 160 R HN 0.417 nan 8.270 nan 0.000 0.459 161 S N -0.941 114.522 115.700 -0.395 0.000 2.749 161 S HA 0.476 4.946 4.470 0.000 0.000 0.246 161 S C 0.381 174.810 174.600 -0.285 0.000 1.023 161 S CA -0.415 57.628 58.200 -0.261 0.000 1.012 161 S CB 0.835 63.922 63.200 -0.187 0.000 0.942 161 S HN 0.430 nan 8.310 nan 0.000 0.531 162 A N 1.875 124.422 122.820 -0.456 0.000 2.407 162 A HA 0.606 4.926 4.320 0.000 0.000 0.248 162 A C 0.131 177.566 177.584 -0.249 0.000 1.082 162 A CA -0.104 51.668 52.037 -0.443 0.000 0.785 162 A CB 0.299 18.820 19.000 -0.798 0.000 1.020 162 A HN 0.439 nan 8.150 nan 0.000 0.489 163 E N 2.320 122.428 120.200 -0.153 0.000 2.263 163 E HA 0.415 4.765 4.350 0.000 0.000 0.268 163 E C -2.380 174.180 176.600 -0.066 0.000 0.884 163 E CA -1.330 55.012 56.400 -0.097 0.000 0.766 163 E CB 1.260 30.919 29.700 -0.068 0.000 1.196 163 E HN 0.728 nan 8.360 nan 0.000 0.416 164 P HA 0.087 nan 4.420 nan 0.000 0.273 164 P C 0.114 177.351 177.300 -0.105 0.000 1.250 164 P CA -0.446 62.611 63.100 -0.071 0.000 0.793 164 P CB 0.651 32.314 31.700 -0.061 0.000 1.011 165 S N -0.290 115.358 115.700 -0.087 0.000 2.593 165 S HA 0.001 4.471 4.470 0.000 0.000 0.300 165 S C 1.149 175.654 174.600 -0.159 0.000 1.267 165 S CA -0.231 57.907 58.200 -0.102 0.000 1.065 165 S CB -0.231 62.977 63.200 0.012 0.000 0.807 165 S HN 0.350 nan 8.310 nan 0.000 0.499 166 V N 3.473 123.185 119.914 -0.337 0.000 3.647 166 V HA 0.443 4.563 4.120 0.000 0.000 0.279 166 V C 0.016 175.980 176.094 -0.216 0.000 1.314 166 V CA -0.176 61.968 62.300 -0.261 0.000 1.125 166 V CB -1.098 30.520 31.823 -0.342 0.000 0.907 166 V HN 0.607 nan 8.190 nan 0.000 0.434 167 F N 1.731 121.739 119.950 0.097 0.000 2.385 167 F HA 0.718 5.245 4.527 0.000 0.000 0.336 167 F C 0.303 176.176 175.800 0.122 0.000 1.100 167 F CA -1.010 57.081 58.000 0.151 0.000 1.116 167 F CB 1.645 40.717 39.000 0.119 0.000 1.166 167 F HN 0.036 nan 8.300 nan 0.000 0.511 168 V N 1.046 121.180 119.914 0.367 0.000 2.919 168 V HA 0.590 4.710 4.120 0.000 0.000 0.316 168 V C 0.712 176.932 176.094 0.209 0.000 1.077 168 V CA -1.015 61.410 62.300 0.208 0.000 0.977 168 V CB 1.958 33.856 31.823 0.125 0.000 1.039 168 V HN 0.846 nan 8.190 nan 0.000 0.441 169 R N 0.521 121.103 120.500 0.136 0.000 2.127 169 R HA 0.149 4.489 4.340 0.000 0.000 0.217 169 R C 0.745 177.129 176.300 0.141 0.000 1.074 169 R CA 1.387 57.563 56.100 0.126 0.000 0.991 169 R CB 0.154 30.503 30.300 0.081 0.000 0.895 169 R HN 1.034 nan 8.270 nan 0.000 0.450 170 T N -4.905 109.727 114.554 0.131 0.000 2.883 170 T HA 0.225 4.575 4.350 0.000 0.000 0.296 170 T C 0.675 175.470 174.700 0.158 0.000 1.117 170 T CA -0.776 61.412 62.100 0.146 0.000 1.006 170 T CB 1.885 70.808 68.868 0.092 0.000 1.191 170 T HN -0.128 nan 8.240 nan 0.000 0.508 171 T N 1.234 115.910 114.554 0.204 0.000 2.788 171 T HA -0.037 4.313 4.350 0.000 0.000 0.268 171 T C 2.367 177.114 174.700 0.079 0.000 1.044 171 T CA 1.656 63.889 62.100 0.222 0.000 1.139 171 T CB -0.795 68.233 68.868 0.267 0.000 0.867 171 T HN 0.848 nan 8.240 nan 0.000 0.454 172 A N 1.549 124.410 122.820 0.069 0.000 1.940 172 A HA -0.167 4.153 4.320 0.000 0.000 0.219 172 A C 2.206 179.771 177.584 -0.031 0.000 1.176 172 A CA 1.703 53.756 52.037 0.027 0.000 0.631 172 A CB -0.536 18.485 19.000 0.035 0.000 0.814 172 A HN 0.568 nan 8.150 nan 0.000 0.446 173 E N -0.879 119.298 120.200 -0.038 0.000 2.077 173 E HA -0.105 4.245 4.350 0.000 0.000 0.193 173 E C 2.156 178.643 176.600 -0.189 0.000 0.989 173 E CA 0.758 57.110 56.400 -0.080 0.000 0.800 173 E CB -0.338 29.337 29.700 -0.040 0.000 0.746 173 E HN 0.621 nan 8.360 nan 0.000 0.452 174 G N 0.656 109.259 108.800 -0.328 0.000 2.408 174 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 174 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 174 G C 1.714 176.304 174.900 -0.517 0.000 1.150 174 G CA 0.569 45.206 45.100 -0.772 0.000 0.776 174 G HN 0.114 nan 8.290 nan 0.000 0.542 175 V N 1.475 121.214 119.914 -0.292 0.000 2.358 175 V HA -0.105 4.015 4.120 0.000 0.000 0.246 175 V C 3.307 179.373 176.094 -0.047 0.000 1.047 175 V CA 1.953 64.203 62.300 -0.082 0.000 1.035 175 V CB -0.725 31.100 31.823 0.003 0.000 0.658 175 V HN 0.462 nan 8.190 nan 0.000 0.452 176 A N -0.088 122.691 122.820 -0.070 0.000 1.933 176 A HA -0.251 4.069 4.320 0.000 0.000 0.218 176 A C 2.380 179.925 177.584 -0.066 0.000 1.175 176 A CA 2.029 54.034 52.037 -0.052 0.000 0.628 176 A CB -0.537 18.429 19.000 -0.056 0.000 0.814 176 A HN 0.486 nan 8.150 nan 0.000 0.444 177 R N -0.574 119.850 120.500 -0.128 0.000 2.092 177 R HA -0.069 4.271 4.340 0.000 0.000 0.231 177 R C 1.902 178.202 176.300 -0.001 0.000 1.119 177 R CA 1.552 57.537 56.100 -0.192 0.000 0.970 177 R CB -0.341 29.647 30.300 -0.520 0.000 0.864 177 R HN 0.301 nan 8.270 nan 0.000 0.440 178 V N 0.812 120.815 119.914 0.148 0.000 2.307 178 V HA -0.222 3.898 4.120 0.000 0.000 0.245 178 V C 2.319 178.484 176.094 0.119 0.000 1.045 178 V CA 1.919 64.364 62.300 0.241 0.000 1.024 178 V CB -0.445 31.503 31.823 0.208 0.000 0.651 178 V HN 0.370 nan 8.190 nan 0.000 0.449 179 R N 0.080 120.618 120.500 0.064 0.000 2.115 179 R HA -0.094 4.246 4.340 0.000 0.000 0.230 179 R C 2.036 178.353 176.300 0.028 0.000 1.111 179 R CA 1.143 57.267 56.100 0.040 0.000 0.976 179 R CB -0.178 30.135 30.300 0.022 0.000 0.870 179 R HN 0.487 nan 8.270 nan 0.000 0.445 180 K N -0.383 120.026 120.400 0.014 0.000 2.374 180 K HA 0.148 4.468 4.320 0.000 0.000 0.196 180 K C 0.792 177.398 176.600 0.011 0.000 1.023 180 K CA 0.145 56.434 56.287 0.004 0.000 1.103 180 K CB 0.865 33.355 32.500 -0.017 0.000 0.848 180 K HN -0.064 nan 8.250 nan 0.000 0.528 181 S N 1.290 117.011 115.700 0.035 0.000 2.614 181 S HA 0.098 4.568 4.470 0.000 0.000 0.230 181 S C -0.206 174.430 174.600 0.059 0.000 0.952 181 S CA -0.136 58.094 58.200 0.050 0.000 0.949 181 S CB -0.079 63.178 63.200 0.096 0.000 0.786 181 S HN 0.230 nan 8.310 nan 0.000 0.478 182 K N 0.871 121.299 120.400 0.047 0.000 3.071 182 K HA -0.234 4.086 4.320 0.000 0.000 0.262 182 K C 0.860 177.490 176.600 0.050 0.000 0.977 182 K CA 0.326 56.638 56.287 0.041 0.000 0.721 182 K CB -2.236 30.282 32.500 0.030 0.000 1.293 182 K HN 0.647 nan 8.250 nan 0.000 0.475 183 G N -0.046 108.794 108.800 0.066 0.000 2.148 183 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 183 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 183 G C 0.534 175.481 174.900 0.078 0.000 0.981 183 G CA 0.562 45.703 45.100 0.067 0.000 0.670 183 G HN 0.255 nan 8.290 nan 0.000 0.528 184 K N -0.899 119.561 120.400 0.101 0.000 2.387 184 K HA 0.298 4.618 4.320 0.000 0.000 0.198 184 K C -0.157 176.559 176.600 0.192 0.000 1.022 184 K CA -0.199 56.155 56.287 0.112 0.000 1.128 184 K CB 0.400 32.953 32.500 0.088 0.000 0.853 184 K HN 0.580 nan 8.250 nan 0.000 0.523 185 Y N 0.159 120.496 120.300 0.061 0.000 2.433 185 Y HA 0.500 5.049 4.550 -0.000 0.000 0.337 185 Y C -1.495 174.477 175.900 0.119 0.000 1.026 185 Y CA -1.342 56.811 58.100 0.088 0.000 1.037 185 Y CB 1.591 40.085 38.460 0.058 0.000 1.245 185 Y HN -0.022 nan 8.280 nan 0.000 0.443 186 A N 4.964 127.527 122.820 -0.429 0.000 2.355 186 A HA 0.669 4.989 4.320 0.000 0.000 0.324 186 A C -2.413 174.916 177.584 -0.425 0.000 1.117 186 A CA -0.569 51.322 52.037 -0.245 0.000 0.785 186 A CB 0.922 19.857 19.000 -0.108 0.000 1.254 186 A HN 0.696 nan 8.150 nan 0.000 0.453 187 Y N 1.419 121.573 120.300 -0.243 0.000 2.393 187 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 187 Y C -1.044 174.852 175.900 -0.007 0.000 0.988 187 Y CA -1.228 56.810 58.100 -0.103 0.000 1.078 187 Y CB 1.546 40.072 38.460 0.111 0.000 1.203 187 Y HN 0.558 nan 8.280 nan 0.000 0.453 188 L N 7.906 128.889 121.223 -0.399 0.000 2.265 188 L HA 0.600 4.940 4.340 0.000 0.000 0.289 188 L C -0.770 175.790 176.870 -0.517 0.000 1.033 188 L CA -0.463 54.195 54.840 -0.303 0.000 0.814 188 L CB 0.684 42.685 42.059 -0.096 0.000 1.203 188 L HN 0.649 nan 8.230 nan 0.000 0.423 189 L N -0.158 120.874 121.223 -0.320 0.000 2.600 189 L HA 0.626 4.966 4.340 0.000 0.000 0.257 189 L C -0.871 175.943 176.870 -0.094 0.000 1.048 189 L CA -1.088 53.614 54.840 -0.231 0.000 0.869 189 L CB 1.926 43.882 42.059 -0.172 0.000 1.482 189 L HN 0.331 nan 8.230 nan 0.000 0.408 190 E N 0.761 120.933 120.200 -0.047 0.000 2.413 190 E HA 0.053 4.403 4.350 0.000 0.000 0.263 190 E C 1.006 177.624 176.600 0.031 0.000 1.015 190 E CA 0.557 56.937 56.400 -0.034 0.000 0.916 190 E CB 1.289 30.991 29.700 0.003 0.000 0.947 190 E HN 0.759 nan 8.360 nan 0.000 0.440 191 S N 1.857 117.548 115.700 -0.015 0.000 2.372 191 S HA -0.299 4.171 4.470 0.000 0.000 0.227 191 S C 1.974 176.645 174.600 0.119 0.000 1.044 191 S CA 2.054 60.270 58.200 0.027 0.000 1.050 191 S CB -0.962 62.219 63.200 -0.031 0.000 0.901 191 S HN 0.747 nan 8.310 nan 0.000 0.447 192 T N -1.141 113.492 114.554 0.133 0.000 2.881 192 T HA 0.011 4.361 4.350 0.000 0.000 0.270 192 T C 1.641 176.673 174.700 0.554 0.000 1.068 192 T CA 1.369 63.633 62.100 0.274 0.000 1.131 192 T CB -0.469 68.507 68.868 0.179 0.000 0.871 192 T HN 0.338 nan 8.240 nan 0.000 0.479 193 M N 2.025 121.880 119.600 0.425 0.000 2.236 193 M HA 0.201 4.681 4.480 0.000 0.000 0.266 193 M C 1.975 178.481 176.300 0.343 0.000 1.070 193 M CA 1.005 56.550 55.300 0.408 0.000 1.137 193 M CB -1.015 31.783 32.600 0.329 0.000 1.378 193 M HN 0.133 nan 8.290 nan 0.000 0.426 194 N N 0.608 119.465 118.700 0.260 0.000 2.069 194 N HA -0.198 4.542 4.740 0.000 0.000 0.191 194 N C 1.528 177.170 175.510 0.220 0.000 1.031 194 N CA 1.933 55.106 53.050 0.205 0.000 0.852 194 N CB -0.158 38.413 38.487 0.141 0.000 1.018 194 N HN 0.566 nan 8.380 nan 0.000 0.423 195 E N -1.124 119.244 120.200 0.280 0.000 2.077 195 E HA -0.218 4.132 4.350 0.000 0.000 0.193 195 E C 1.762 178.569 176.600 0.346 0.000 0.989 195 E CA 1.078 57.672 56.400 0.325 0.000 0.800 195 E CB -0.274 29.655 29.700 0.381 0.000 0.746 195 E HN 0.457 nan 8.360 nan 0.000 0.452 196 Y N 1.266 121.723 120.300 0.261 0.000 2.145 196 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 196 Y C 1.938 177.784 175.900 -0.090 0.000 1.145 196 Y CA 1.272 59.285 58.100 -0.145 0.000 1.148 196 Y CB -0.035 38.112 38.460 -0.522 0.000 0.981 196 Y HN -0.010 nan 8.280 nan 0.000 0.507 197 I N 0.743 121.291 120.570 -0.038 0.000 2.394 197 I HA -0.236 3.934 4.170 0.000 0.000 0.251 197 I C 2.295 178.359 176.117 -0.088 0.000 1.136 197 I CA 1.475 62.713 61.300 -0.103 0.000 1.425 197 I CB -1.337 36.708 38.000 0.076 0.000 1.079 197 I HN 0.414 nan 8.210 nan 0.000 0.425 198 E N 0.578 120.776 120.200 -0.004 0.000 2.409 198 E HA -0.195 4.155 4.350 0.000 0.000 0.198 198 E C 1.369 177.960 176.600 -0.014 0.000 1.024 198 E CA 0.650 57.063 56.400 0.022 0.000 0.861 198 E CB 0.299 30.049 29.700 0.082 0.000 0.788 198 E HN 0.423 nan 8.360 nan 0.000 0.521 199 Q N 0.173 119.915 119.800 -0.098 0.000 2.280 199 Q HA 0.110 4.450 4.340 0.000 0.000 0.201 199 Q C -0.167 175.716 176.000 -0.196 0.000 0.890 199 Q CA 0.191 55.926 55.803 -0.114 0.000 0.947 199 Q CB 0.664 29.326 28.738 -0.128 0.000 1.081 199 Q HN 0.039 nan 8.270 nan 0.000 0.502 200 R N 0.855 121.217 120.500 -0.229 0.000 2.604 200 R HA 0.403 4.743 4.340 0.000 0.000 0.287 200 R C 0.168 176.411 176.300 -0.096 0.000 0.970 200 R CA -0.575 55.404 56.100 -0.202 0.000 0.946 200 R CB 1.250 31.393 30.300 -0.262 0.000 1.127 200 R HN -0.047 nan 8.270 nan 0.000 0.473 201 K N 2.647 123.008 120.400 -0.065 0.000 2.319 201 K HA 0.079 4.399 4.320 0.000 0.000 0.265 201 K C -1.428 175.156 176.600 -0.025 0.000 1.000 201 K CA -1.047 55.220 56.287 -0.032 0.000 0.943 201 K CB 0.465 32.953 32.500 -0.020 0.000 0.950 201 K HN 0.337 nan 8.250 nan 0.000 0.485 202 P HA 0.093 nan 4.420 nan 0.000 0.255 202 P C -0.757 176.541 177.300 -0.003 0.000 1.427 202 P CA -0.053 63.043 63.100 -0.005 0.000 0.863 202 P CB -0.492 31.209 31.700 0.001 0.000 1.444 203 c N 1.073 119.667 118.600 -0.009 0.000 4.167 203 c HA -0.111 4.459 4.570 0.000 0.000 0.302 203 c C 1.081 175.178 174.090 0.011 0.000 1.384 203 c CA 0.856 57.185 56.329 -0.001 0.000 2.041 203 c CB -3.186 39.325 42.510 0.002 0.000 1.303 203 c HN 0.520 nan 8.230 nan 0.000 0.718 204 D N -0.511 119.898 120.400 0.014 0.000 2.431 204 D HA 0.171 4.811 4.640 0.000 0.000 0.213 204 D C 0.528 176.848 176.300 0.033 0.000 1.130 204 D CA 0.776 54.790 54.000 0.023 0.000 0.834 204 D CB 0.145 40.958 40.800 0.021 0.000 0.985 204 D HN 0.719 nan 8.370 nan 0.000 0.504 205 T N -1.792 112.784 114.554 0.036 0.000 2.930 205 T HA 0.750 5.100 4.350 0.000 0.000 0.290 205 T C -0.034 174.698 174.700 0.053 0.000 1.052 205 T CA -0.916 61.215 62.100 0.052 0.000 1.017 205 T CB 2.404 71.312 68.868 0.067 0.000 1.137 205 T HN 0.249 nan 8.240 nan 0.000 0.511 206 M N -0.492 119.146 119.600 0.062 0.000 2.643 206 M HA 0.587 5.067 4.480 0.000 0.000 0.276 206 M C -1.593 174.745 176.300 0.064 0.000 1.200 206 M CA -1.109 54.228 55.300 0.061 0.000 0.863 206 M CB 2.186 34.815 32.600 0.049 0.000 1.711 206 M HN 0.688 nan 8.290 nan 0.000 0.492 207 K N 2.112 122.552 120.400 0.066 0.000 2.234 207 K HA 0.665 4.985 4.320 0.000 0.000 0.282 207 K C -1.143 175.480 176.600 0.039 0.000 1.039 207 K CA -0.648 55.673 56.287 0.057 0.000 0.928 207 K CB 1.182 33.722 32.500 0.066 0.000 1.039 207 K HN 0.661 nan 8.250 nan 0.000 0.470 208 V N 0.850 120.780 119.914 0.026 0.000 2.680 208 V HA 0.877 4.997 4.120 0.000 0.000 0.309 208 V C 0.247 176.347 176.094 0.010 0.000 1.052 208 V CA -0.100 62.210 62.300 0.017 0.000 0.908 208 V CB 0.679 32.508 31.823 0.011 0.000 1.001 208 V HN 1.084 nan 8.190 nan 0.000 0.431 209 G N 2.111 110.917 108.800 0.010 0.000 2.828 209 G HA2 0.333 4.293 3.960 0.000 0.000 0.463 209 G HA3 0.333 4.293 3.960 0.000 0.000 0.463 209 G C 0.173 175.077 174.900 0.007 0.000 1.394 209 G CA -0.061 45.045 45.100 0.010 0.000 0.862 209 G HN 1.971 nan 8.290 nan 0.000 0.540 210 G N -0.595 108.210 108.800 0.008 0.000 2.557 210 G HA2 0.545 4.505 3.960 0.000 0.000 0.292 210 G HA3 0.545 4.505 3.960 0.000 0.000 0.292 210 G C 0.071 174.962 174.900 -0.014 0.000 1.237 210 G CA -0.206 44.893 45.100 -0.002 0.000 0.978 210 G HN 0.831 nan 8.290 nan 0.000 0.498 211 N N -0.837 117.840 118.700 -0.038 0.000 2.525 211 N HA 0.140 4.880 4.740 0.000 0.000 0.271 211 N C 1.064 176.526 175.510 -0.081 0.000 1.194 211 N CA -0.589 52.413 53.050 -0.081 0.000 0.964 211 N CB 1.612 40.033 38.487 -0.109 0.000 1.126 211 N HN 0.138 nan 8.380 nan 0.000 0.452 212 L N 0.500 121.624 121.223 -0.166 0.000 2.341 212 L HA 0.054 4.394 4.340 0.000 0.000 0.214 212 L C 0.549 177.290 176.870 -0.215 0.000 1.115 212 L CA 1.176 55.907 54.840 -0.181 0.000 0.820 212 L CB -0.537 41.226 42.059 -0.493 0.000 0.944 212 L HN 0.685 nan 8.230 nan 0.000 0.452 213 D N -3.971 116.249 120.400 -0.301 0.000 2.768 213 D HA 0.349 4.989 4.640 0.000 0.000 0.327 213 D C -0.931 175.243 176.300 -0.209 0.000 1.302 213 D CA -0.687 53.172 54.000 -0.235 0.000 0.897 213 D CB 0.988 41.570 40.800 -0.363 0.000 1.420 213 D HN -0.256 nan 8.370 nan 0.000 0.494 214 S N -0.834 114.765 115.700 -0.169 0.000 2.647 214 S HA 0.700 5.170 4.470 0.000 0.000 0.300 214 S C -0.732 173.758 174.600 -0.183 0.000 1.129 214 S CA -0.892 57.207 58.200 -0.168 0.000 1.029 214 S CB 1.333 64.461 63.200 -0.120 0.000 1.007 214 S HN 0.528 nan 8.310 nan 0.000 0.484 215 K N 0.885 121.145 120.400 -0.232 0.000 2.175 215 K HA 0.929 5.249 4.320 0.000 0.000 0.257 215 K C -0.254 176.157 176.600 -0.315 0.000 1.026 215 K CA -1.270 54.867 56.287 -0.249 0.000 0.866 215 K CB 0.855 33.201 32.500 -0.257 0.000 1.474 215 K HN 0.616 nan 8.250 nan 0.000 0.442 216 G N -0.374 108.220 108.800 -0.344 0.000 2.692 216 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 216 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 216 G C -1.910 172.747 174.900 -0.405 0.000 1.423 216 G CA -0.529 44.318 45.100 -0.422 0.000 0.843 216 G HN 0.246 nan 8.290 nan 0.000 0.486 217 Y N -0.214 119.774 120.300 -0.520 0.000 2.334 217 Y HA 0.708 5.258 4.550 -0.001 0.000 0.328 217 Y C 0.896 176.425 175.900 -0.618 0.000 1.130 217 Y CA -0.953 56.766 58.100 -0.634 0.000 1.163 217 Y CB 2.070 39.930 38.460 -1.001 0.000 1.207 217 Y HN 0.726 nan 8.280 nan 0.000 0.471 218 G N 2.461 111.286 108.800 0.041 0.000 2.619 218 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 218 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 218 G C -1.477 173.782 174.900 0.597 0.000 1.334 218 G CA -0.828 44.479 45.100 0.346 0.000 0.934 218 G HN 0.363 nan 8.290 nan 0.000 0.476 219 I N 1.482 122.350 120.570 0.496 0.000 2.416 219 I HA 0.422 4.592 4.170 0.000 0.000 0.288 219 I C 0.858 177.043 176.117 0.114 0.000 1.051 219 I CA -0.585 60.879 61.300 0.274 0.000 1.375 219 I CB 0.704 38.799 38.000 0.158 0.000 1.407 219 I HN 0.520 nan 8.210 nan 0.000 0.516 220 A N 5.844 128.625 122.820 -0.066 0.000 2.312 220 A HA 0.868 5.188 4.320 0.000 0.000 0.328 220 A C 0.116 177.540 177.584 -0.265 0.000 1.158 220 A CA -0.335 51.479 52.037 -0.372 0.000 0.821 220 A CB 1.073 19.654 19.000 -0.698 0.000 1.170 220 A HN 0.780 nan 8.150 nan 0.000 0.490 221 T N -0.651 113.727 114.554 -0.293 0.000 2.896 221 T HA 0.720 5.070 4.350 0.000 0.000 0.297 221 T C -3.214 171.343 174.700 -0.239 0.000 1.108 221 T CA -1.982 59.989 62.100 -0.216 0.000 1.004 221 T CB 1.439 70.215 68.868 -0.153 0.000 1.159 221 T HN 0.308 nan 8.240 nan 0.000 0.499 222 P HA 0.255 nan 4.420 nan 0.000 0.267 222 P C -0.429 176.769 177.300 -0.171 0.000 1.200 222 P CA -0.457 62.524 63.100 -0.198 0.000 0.772 222 P CB 0.332 31.938 31.700 -0.158 0.000 0.855 223 K N 2.144 122.440 120.400 -0.173 0.000 2.491 223 K HA 0.205 4.525 4.320 0.000 0.000 0.279 223 K C 1.320 177.862 176.600 -0.097 0.000 1.026 223 K CA 1.635 57.843 56.287 -0.131 0.000 1.070 223 K CB -1.060 31.367 32.500 -0.122 0.000 0.887 223 K HN 0.724 nan 8.250 nan 0.000 0.481 224 G N 2.294 111.048 108.800 -0.077 0.000 2.155 224 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 224 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 224 G C 0.224 175.088 174.900 -0.060 0.000 0.983 224 G CA 0.539 45.604 45.100 -0.058 0.000 0.676 224 G HN 0.820 nan 8.290 nan 0.000 0.528 225 S N -0.155 115.499 115.700 -0.076 0.000 2.569 225 S HA 0.404 4.874 4.470 0.000 0.000 0.274 225 S C 1.981 176.547 174.600 -0.058 0.000 1.353 225 S CA 1.019 59.173 58.200 -0.076 0.000 1.023 225 S CB 0.758 63.898 63.200 -0.100 0.000 0.876 225 S HN 1.586 nan 8.310 nan 0.000 0.540 226 S N 3.104 118.771 115.700 -0.056 0.000 2.527 226 S HA 0.131 4.601 4.470 0.000 0.000 0.222 226 S C 1.555 176.135 174.600 -0.033 0.000 0.985 226 S CA 0.069 58.246 58.200 -0.038 0.000 0.921 226 S CB -0.372 62.807 63.200 -0.034 0.000 0.772 226 S HN 0.683 nan 8.310 nan 0.000 0.529 227 L N 0.948 122.138 121.223 -0.056 0.000 2.375 227 L HA 0.233 4.573 4.340 0.000 0.000 0.215 227 L C 2.761 179.622 176.870 -0.015 0.000 1.108 227 L CA 0.524 55.336 54.840 -0.046 0.000 0.830 227 L CB -0.982 41.003 42.059 -0.124 0.000 0.959 227 L HN 0.495 nan 8.230 nan 0.000 0.457 228 G N 1.106 109.887 108.800 -0.031 0.000 2.631 228 G HA2 -0.453 3.507 3.960 0.000 0.000 0.219 228 G HA3 -0.453 3.507 3.960 0.000 0.000 0.219 228 G C 1.258 176.164 174.900 0.010 0.000 1.214 228 G CA 1.620 46.710 45.100 -0.017 0.000 0.785 228 G HN 0.409 nan 8.290 nan 0.000 0.596 229 N N 1.182 119.888 118.700 0.011 0.000 2.036 229 N HA -0.046 4.694 4.740 0.000 0.000 0.195 229 N C 2.411 177.941 175.510 0.033 0.000 1.037 229 N CA 2.385 55.448 53.050 0.021 0.000 0.855 229 N CB -0.563 37.934 38.487 0.016 0.000 1.033 229 N HN 0.327 nan 8.380 nan 0.000 0.423 230 A N -0.120 122.727 122.820 0.044 0.000 1.902 230 A HA -0.071 4.249 4.320 0.000 0.000 0.217 230 A C 2.479 180.104 177.584 0.069 0.000 1.181 230 A CA 1.687 53.762 52.037 0.063 0.000 0.623 230 A CB -0.928 18.126 19.000 0.089 0.000 0.818 230 A HN 0.218 nan 8.150 nan 0.000 0.443 231 V N 0.746 120.706 119.914 0.076 0.000 2.358 231 V HA -0.257 3.864 4.120 0.000 0.000 0.246 231 V C 2.444 178.571 176.094 0.055 0.000 1.047 231 V CA 2.321 64.668 62.300 0.077 0.000 1.035 231 V CB -1.070 30.798 31.823 0.075 0.000 0.658 231 V HN 0.777 nan 8.190 nan 0.000 0.452 232 N N 0.374 119.104 118.700 0.051 0.000 2.069 232 N HA -0.160 4.580 4.740 0.000 0.000 0.191 232 N C 1.678 177.209 175.510 0.036 0.000 1.031 232 N CA 1.745 54.826 53.050 0.052 0.000 0.852 232 N CB -0.305 38.210 38.487 0.046 0.000 1.018 232 N HN 0.439 nan 8.380 nan 0.000 0.423 233 L N -0.381 120.858 121.223 0.026 0.000 2.093 233 L HA -0.052 4.288 4.340 0.000 0.000 0.208 233 L C 2.441 179.302 176.870 -0.016 0.000 1.085 233 L CA 1.072 55.919 54.840 0.011 0.000 0.755 233 L CB -0.645 41.425 42.059 0.017 0.000 0.904 233 L HN 0.256 nan 8.230 nan 0.000 0.435 234 A N -0.188 122.619 122.820 -0.020 0.000 1.902 234 A HA -0.140 4.180 4.320 0.000 0.000 0.217 234 A C 2.341 179.858 177.584 -0.112 0.000 1.181 234 A CA 1.658 53.637 52.037 -0.096 0.000 0.623 234 A CB -0.764 18.205 19.000 -0.052 0.000 0.818 234 A HN 0.183 nan 8.150 nan 0.000 0.443 235 V N 0.199 120.096 119.914 -0.029 0.000 2.407 235 V HA -0.247 3.873 4.120 0.000 0.000 0.248 235 V C 2.549 178.650 176.094 0.011 0.000 1.055 235 V CA 1.894 64.202 62.300 0.013 0.000 1.049 235 V CB -0.712 31.170 31.823 0.099 0.000 0.662 235 V HN 0.564 nan 8.190 nan 0.000 0.455 236 L N -0.212 121.015 121.223 0.005 0.000 2.056 236 L HA -0.189 4.151 4.340 0.000 0.000 0.207 236 L C 2.570 179.426 176.870 -0.023 0.000 1.078 236 L CA 1.920 56.763 54.840 0.004 0.000 0.749 236 L CB -0.648 41.415 42.059 0.007 0.000 0.901 236 L HN 0.319 nan 8.230 nan 0.000 0.433 237 K N 0.886 121.249 120.400 -0.061 0.000 2.026 237 K HA -0.179 4.141 4.320 0.000 0.000 0.208 237 K C 2.168 178.706 176.600 -0.104 0.000 1.048 237 K CA 1.337 57.571 56.287 -0.089 0.000 0.929 237 K CB -0.107 32.306 32.500 -0.146 0.000 0.713 237 K HN 0.201 nan 8.250 nan 0.000 0.439 238 L N 1.095 122.229 121.223 -0.148 0.000 2.083 238 L HA -0.206 4.134 4.340 0.000 0.000 0.209 238 L C 2.420 179.270 176.870 -0.032 0.000 1.083 238 L CA 1.320 56.092 54.840 -0.114 0.000 0.752 238 L CB -0.601 41.379 42.059 -0.131 0.000 0.899 238 L HN 0.371 nan 8.230 nan 0.000 0.433 239 N N 0.411 119.109 118.700 -0.003 0.000 2.106 239 N HA -0.193 4.547 4.740 0.000 0.000 0.188 239 N C 1.727 177.246 175.510 0.015 0.000 1.029 239 N CA 1.413 54.481 53.050 0.029 0.000 0.848 239 N CB 0.047 38.563 38.487 0.049 0.000 1.007 239 N HN 0.265 nan 8.380 nan 0.000 0.423 240 E N -0.388 119.814 120.200 0.003 0.000 2.204 240 E HA -0.135 4.215 4.350 0.000 0.000 0.194 240 E C 1.621 178.223 176.600 0.003 0.000 0.989 240 E CA 0.718 57.120 56.400 0.002 0.000 0.824 240 E CB -0.017 29.681 29.700 -0.002 0.000 0.756 240 E HN 0.559 nan 8.360 nan 0.000 0.477 241 Q N -0.934 118.865 119.800 -0.002 0.000 2.432 241 Q HA 0.046 4.386 4.340 0.000 0.000 0.205 241 Q C 1.072 177.080 176.000 0.013 0.000 0.945 241 Q CA 0.504 56.310 55.803 0.005 0.000 0.924 241 Q CB 0.717 29.457 28.738 0.003 0.000 1.016 241 Q HN 0.387 nan 8.270 nan 0.000 0.503 242 G N 0.926 109.736 108.800 0.016 0.000 2.141 242 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 242 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 242 G C 0.510 175.430 174.900 0.033 0.000 0.982 242 G CA 0.393 45.509 45.100 0.026 0.000 0.662 242 G HN 0.394 nan 8.290 nan 0.000 0.527 243 L N 0.169 121.405 121.223 0.023 0.000 2.056 243 L HA 0.176 4.516 4.340 0.000 0.000 0.207 243 L C 2.828 179.715 176.870 0.028 0.000 1.078 243 L CA 2.049 56.900 54.840 0.019 0.000 0.749 243 L CB -0.210 41.848 42.059 -0.002 0.000 0.901 243 L HN 0.402 nan 8.230 nan 0.000 0.433 244 L N -0.680 120.571 121.223 0.047 0.000 2.046 244 L HA -0.211 4.129 4.340 0.000 0.000 0.208 244 L C 2.217 179.185 176.870 0.163 0.000 1.077 244 L CA 1.213 56.118 54.840 0.109 0.000 0.747 244 L CB -0.975 41.189 42.059 0.175 0.000 0.896 244 L HN 0.304 nan 8.230 nan 0.000 0.432 245 D N 0.436 120.905 120.400 0.114 0.000 2.144 245 D HA -0.154 4.486 4.640 0.000 0.000 0.199 245 D C 2.187 178.563 176.300 0.126 0.000 0.984 245 D CA 1.150 55.215 54.000 0.108 0.000 0.834 245 D CB -0.002 40.838 40.800 0.067 0.000 0.955 245 D HN 0.306 nan 8.370 nan 0.000 0.465 246 K N 0.066 120.526 120.400 0.101 0.000 2.026 246 K HA -0.118 4.202 4.320 0.000 0.000 0.208 246 K C 2.058 178.743 176.600 0.141 0.000 1.048 246 K CA 0.482 56.827 56.287 0.096 0.000 0.929 246 K CB -0.108 32.427 32.500 0.059 0.000 0.713 246 K HN -0.005 nan 8.250 nan 0.000 0.439 247 L N 1.577 122.893 121.223 0.155 0.000 2.083 247 L HA -0.188 4.152 4.340 0.000 0.000 0.209 247 L C 2.255 179.465 176.870 0.568 0.000 1.083 247 L CA 1.721 56.713 54.840 0.254 0.000 0.752 247 L CB -0.565 41.443 42.059 -0.084 0.000 0.899 247 L HN 0.058 nan 8.230 nan 0.000 0.433 248 K N -0.276 120.420 120.400 0.494 0.000 2.026 248 K HA -0.201 4.119 4.320 0.000 0.000 0.208 248 K C 1.998 178.838 176.600 0.399 0.000 1.048 248 K CA 1.923 58.424 56.287 0.357 0.000 0.929 248 K CB -0.416 32.112 32.500 0.047 0.000 0.713 248 K HN 0.384 nan 8.250 nan 0.000 0.439 249 N N -0.036 118.861 118.700 0.327 0.000 2.223 249 N HA -0.207 4.533 4.740 0.000 0.000 0.185 249 N C 1.805 177.485 175.510 0.283 0.000 1.016 249 N CA 1.036 54.305 53.050 0.364 0.000 0.863 249 N CB -0.011 38.613 38.487 0.229 0.000 0.983 249 N HN 0.243 nan 8.380 nan 0.000 0.429 250 K N -0.017 120.492 120.400 0.180 0.000 2.001 250 K HA -0.146 4.174 4.320 0.000 0.000 0.208 250 K C 1.445 177.973 176.600 -0.119 0.000 1.048 250 K CA 1.461 57.712 56.287 -0.059 0.000 0.932 250 K CB -0.203 32.142 32.500 -0.257 0.000 0.715 250 K HN 0.247 nan 8.250 nan 0.000 0.437 251 W N -0.714 120.764 121.300 0.296 0.000 2.658 251 W HA 0.026 4.684 4.660 -0.002 0.000 0.263 251 W C 1.952 178.554 176.519 0.137 0.000 1.274 251 W CA -0.393 57.072 57.345 0.200 0.000 1.343 251 W CB 0.023 29.582 29.460 0.165 0.000 1.106 251 W HN 0.229 nan 8.180 nan 0.000 0.615 252 W N -1.956 119.394 121.300 0.084 0.000 2.678 252 W HA -0.015 4.645 4.660 -0.001 0.000 0.282 252 W C 1.428 177.676 176.519 -0.452 0.000 1.137 252 W CA 0.985 58.187 57.345 -0.238 0.000 1.515 252 W CB -0.700 28.324 29.460 -0.725 0.000 1.101 252 W HN -0.067 nan 8.180 nan 0.000 0.564 253 Y N -0.245 120.270 120.300 0.359 0.000 2.558 253 Y HA 0.023 4.573 4.550 -0.000 0.000 0.273 253 Y C 2.008 177.973 175.900 0.109 0.000 1.100 253 Y CA 0.170 58.386 58.100 0.194 0.000 1.276 253 Y CB -0.697 37.862 38.460 0.166 0.000 1.196 253 Y HN -0.259 nan 8.280 nan 0.000 0.527 254 D N 0.898 121.422 120.400 0.207 0.000 2.178 254 D HA -0.101 4.539 4.640 0.000 0.000 0.202 254 D C 1.033 177.359 176.300 0.043 0.000 0.974 254 D CA 1.349 55.405 54.000 0.094 0.000 0.841 254 D CB -0.099 40.717 40.800 0.026 0.000 0.953 254 D HN 0.314 nan 8.370 nan 0.000 0.478 255 K N 0.251 120.674 120.400 0.038 0.000 2.399 255 K HA 0.243 4.563 4.320 0.000 0.000 0.204 255 K C 0.793 177.408 176.600 0.025 0.000 1.023 255 K CA -0.307 55.992 56.287 0.019 0.000 1.127 255 K CB 1.280 33.789 32.500 0.015 0.000 0.856 255 K HN -0.053 nan 8.250 nan 0.000 0.514 256 G N 1.003 109.827 108.800 0.040 0.000 2.491 256 G HA2 -0.045 3.915 3.960 0.000 0.000 0.242 256 G HA3 -0.045 3.915 3.960 0.000 0.000 0.242 256 G C 0.019 174.920 174.900 0.002 0.000 1.266 256 G CA -0.248 44.857 45.100 0.007 0.000 0.844 256 G HN 0.289 nan 8.290 nan 0.000 0.571 257 E N -0.075 120.106 120.200 -0.031 0.000 2.526 257 E HA 0.124 4.474 4.350 0.000 0.000 0.208 257 E C 0.320 176.916 176.600 -0.007 0.000 0.997 257 E CA -0.297 56.092 56.400 -0.018 0.000 0.961 257 E CB 0.536 30.215 29.700 -0.035 0.000 1.030 257 E HN 0.389 nan 8.360 nan 0.000 0.483 258 c N 0.000 118.601 118.600 0.002 0.000 2.653 258 c HA 0.000 4.570 4.570 0.000 0.000 0.325 258 c CA 0.000 56.337 56.329 0.013 0.000 1.963 258 c CB 0.000 42.517 42.510 0.011 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568