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 3kei_1_B DATA FIRST_RESID 1 DATA SEQUENCE TVVVTTIMES PYVMYKKNHE MFEGNDKYEG YCVDLASEIA KHIGIKYKIA DATA SEQUENCE IVPDGKYGAR DADTKIWNGM VGELVYGKAE IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLAKQTEIA YGTVDSGSTK EFFRRSKIAV DATA SEQUENCE YEKMWTYMRS AEPSVFTRTT AEGVARVRKS KGKFAFLLES TMNEYTEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGVAT PKGSSLRTPV NLAVLKLSEA GVLDKLKNKW DATA SEQUENCE WYDKGEc 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.724 174.700 0.039 0.000 1.109 1 T CA 0.000 62.117 62.100 0.029 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 V N 3.507 123.461 119.914 0.067 0.000 2.488 2 V HA 0.273 4.393 4.120 -0.000 0.000 0.277 2 V C 0.579 176.717 176.094 0.073 0.000 1.046 2 V CA -0.479 61.857 62.300 0.061 0.000 0.986 2 V CB 1.319 33.179 31.823 0.061 0.000 0.989 2 V HN 0.744 nan 8.190 nan 0.000 0.475 3 V N 6.560 126.496 119.914 0.037 0.000 2.455 3 V HA 0.166 4.285 4.120 -0.000 0.000 0.273 3 V C 0.192 176.295 176.094 0.014 0.000 1.045 3 V CA -0.212 62.106 62.300 0.029 0.000 0.976 3 V CB 1.298 33.128 31.823 0.012 0.000 0.993 3 V HN 0.602 nan 8.190 nan 0.000 0.475 4 V N 4.635 124.565 119.914 0.026 0.000 2.333 4 V HA 0.252 4.371 4.120 -0.000 0.000 0.274 4 V C 0.546 176.607 176.094 -0.055 0.000 1.028 4 V CA -0.203 62.086 62.300 -0.019 0.000 0.851 4 V CB 1.538 33.361 31.823 -0.000 0.000 1.000 4 V HN 0.942 nan 8.190 nan 0.000 0.456 5 T N 4.175 118.684 114.554 -0.075 0.000 2.869 5 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 5 T C -0.074 174.550 174.700 -0.128 0.000 0.987 5 T CA 0.324 62.367 62.100 -0.095 0.000 1.109 5 T CB 0.920 69.739 68.868 -0.081 0.000 0.932 5 T HN 0.916 nan 8.240 nan 0.000 0.518 6 T N 3.546 118.001 114.554 -0.165 0.000 2.731 6 T HA 0.654 5.004 4.350 -0.000 0.000 0.300 6 T C -1.727 172.826 174.700 -0.246 0.000 1.283 6 T CA -0.693 61.285 62.100 -0.203 0.000 1.005 6 T CB 1.140 69.878 68.868 -0.217 0.000 1.420 6 T HN 0.669 nan 8.240 nan 0.000 0.503 7 I N 1.722 122.124 120.570 -0.280 0.000 2.647 7 I HA 0.510 4.679 4.170 -0.000 0.000 0.295 7 I C -0.546 175.412 176.117 -0.264 0.000 1.078 7 I CA -1.230 59.882 61.300 -0.313 0.000 1.048 7 I CB 1.886 39.584 38.000 -0.504 0.000 1.239 7 I HN 0.569 nan 8.210 nan 0.000 0.421 8 M N 5.604 125.062 119.600 -0.238 0.000 2.429 8 M HA 0.226 4.705 4.480 -0.000 0.000 0.334 8 M C -0.665 175.562 176.300 -0.121 0.000 1.560 8 M CA 0.416 55.592 55.300 -0.206 0.000 1.291 8 M CB -1.036 31.437 32.600 -0.212 0.000 1.754 8 M HN 0.397 nan 8.290 nan 0.000 0.456 9 E N 1.665 121.819 120.200 -0.077 0.000 2.294 9 E HA 0.359 4.709 4.350 -0.000 0.000 0.272 9 E C -1.218 175.390 176.600 0.014 0.000 0.896 9 E CA -0.175 56.248 56.400 0.039 0.000 0.802 9 E CB 1.293 31.073 29.700 0.133 0.000 1.267 9 E HN 0.475 nan 8.360 nan 0.000 0.406 10 S N 5.691 121.334 115.700 -0.094 0.000 2.549 10 S HA 0.271 4.741 4.470 -0.000 0.000 0.279 10 S C -1.887 172.193 174.600 -0.867 0.000 1.321 10 S CA -0.857 57.114 58.200 -0.382 0.000 1.054 10 S CB 0.928 64.013 63.200 -0.191 0.000 0.899 10 S HN 0.496 nan 8.310 nan 0.000 0.497 11 P HA 0.199 nan 4.420 nan 0.000 0.259 11 P C -0.083 176.672 177.300 -0.908 0.000 1.530 11 P CA -0.050 62.323 63.100 -1.212 0.000 1.022 11 P CB -0.083 30.724 31.700 -1.487 0.000 1.514 12 Y N -0.129 119.891 120.300 -0.467 0.000 2.153 12 Y HA 0.016 4.566 4.550 -0.001 0.000 0.289 12 Y C 1.359 177.058 175.900 -0.335 0.000 1.127 12 Y CA 0.861 58.796 58.100 -0.275 0.000 1.131 12 Y CB -0.360 38.024 38.460 -0.127 0.000 0.995 12 Y HN -0.268 nan 8.280 nan 0.000 0.505 13 V N 1.382 121.208 119.914 -0.147 0.000 2.612 13 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 13 V C -0.615 175.353 176.094 -0.211 0.000 1.059 13 V CA -0.908 61.263 62.300 -0.216 0.000 0.886 13 V CB 1.685 33.361 31.823 -0.245 0.000 1.007 13 V HN 0.124 nan 8.190 nan 0.000 0.426 14 M N 3.298 122.791 119.600 -0.177 0.000 2.593 14 M HA 0.587 5.066 4.480 -0.000 0.000 0.290 14 M C -1.481 174.806 176.300 -0.022 0.000 1.244 14 M CA -0.779 54.446 55.300 -0.125 0.000 0.857 14 M CB 2.778 35.319 32.600 -0.098 0.000 1.738 14 M HN 0.456 nan 8.290 nan 0.000 0.461 15 Y N 1.951 122.238 120.300 -0.021 0.000 2.526 15 Y HA 0.158 4.707 4.550 -0.000 0.000 0.330 15 Y C 0.583 176.473 175.900 -0.016 0.000 1.156 15 Y CA 0.026 58.060 58.100 -0.108 0.000 1.419 15 Y CB 0.297 38.508 38.460 -0.415 0.000 1.250 15 Y HN 0.410 nan 8.280 nan 0.000 0.540 16 K N 2.034 122.542 120.400 0.179 0.000 2.336 16 K HA 0.001 4.321 4.320 -0.000 0.000 0.262 16 K C 0.108 176.843 176.600 0.226 0.000 0.992 16 K CA -0.545 55.810 56.287 0.113 0.000 0.927 16 K CB 0.407 32.836 32.500 -0.118 0.000 0.956 16 K HN 0.377 nan 8.250 nan 0.000 0.495 17 K N 2.480 122.996 120.400 0.193 0.000 2.451 17 K HA -0.091 4.229 4.320 -0.000 0.000 0.280 17 K C -0.435 176.313 176.600 0.246 0.000 1.020 17 K CA 0.549 56.956 56.287 0.199 0.000 1.008 17 K CB -0.030 32.559 32.500 0.148 0.000 0.917 17 K HN 0.591 nan 8.250 nan 0.000 0.478 18 N N 2.538 121.331 118.700 0.154 0.000 2.758 18 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 18 N C 0.078 175.648 175.510 0.100 0.000 1.076 18 N CA 1.306 54.375 53.050 0.033 0.000 0.696 18 N CB -2.050 36.450 38.487 0.022 0.000 0.979 18 N HN 0.932 nan 8.380 nan 0.000 0.550 19 H N -0.441 118.706 119.070 0.129 0.000 2.457 19 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 19 H C 1.425 176.775 175.328 0.037 0.000 1.092 19 H CA 1.793 57.927 56.048 0.142 0.000 1.309 19 H CB -0.099 29.556 29.762 -0.178 0.000 1.382 19 H HN 0.370 nan 8.280 nan 0.000 0.535 20 E N 1.253 121.101 120.200 -0.587 0.000 2.209 20 E HA -0.217 4.132 4.350 -0.000 0.000 0.196 20 E C 2.161 178.630 176.600 -0.218 0.000 0.993 20 E CA 1.678 57.846 56.400 -0.386 0.000 0.819 20 E CB -0.401 29.047 29.700 -0.420 0.000 0.745 20 E HN 0.935 nan 8.360 nan 0.000 0.477 21 M N -1.391 118.049 119.600 -0.268 0.000 2.502 21 M HA 0.253 4.733 4.480 -0.000 0.000 0.243 21 M C -0.305 175.727 176.300 -0.446 0.000 1.130 21 M CA 0.343 55.420 55.300 -0.372 0.000 1.055 21 M CB 0.287 32.605 32.600 -0.470 0.000 1.457 21 M HN -0.176 nan 8.290 nan 0.000 0.488 22 F N 1.506 121.410 119.950 -0.076 0.000 2.450 22 F HA 0.556 5.083 4.527 -0.000 0.000 0.328 22 F C 0.489 176.257 175.800 -0.053 0.000 1.068 22 F CA -0.851 57.117 58.000 -0.052 0.000 1.007 22 F CB 0.789 39.763 39.000 -0.044 0.000 1.251 22 F HN -0.033 nan 8.300 nan 0.000 0.492 23 E N 0.379 120.682 120.200 0.172 0.000 2.212 23 E HA 0.473 4.823 4.350 -0.000 0.000 0.268 23 E C 0.544 177.189 176.600 0.075 0.000 0.902 23 E CA -0.058 56.393 56.400 0.084 0.000 0.779 23 E CB 1.583 31.314 29.700 0.052 0.000 1.172 23 E HN 0.729 nan 8.360 nan 0.000 0.409 24 G N 3.810 112.650 108.800 0.067 0.000 2.596 24 G HA2 -0.418 3.541 3.960 -0.000 0.000 0.295 24 G HA3 -0.418 3.541 3.960 -0.000 0.000 0.295 24 G C 0.899 175.878 174.900 0.131 0.000 1.240 24 G CA 0.557 45.711 45.100 0.090 0.000 0.985 24 G HN 0.559 nan 8.290 nan 0.000 0.555 25 N N 1.447 120.221 118.700 0.123 0.000 2.272 25 N HA -0.055 4.685 4.740 -0.000 0.000 0.185 25 N C 1.512 177.104 175.510 0.137 0.000 1.014 25 N CA 1.618 54.782 53.050 0.190 0.000 0.870 25 N CB -0.378 38.120 38.487 0.018 0.000 0.975 25 N HN 0.524 nan 8.380 nan 0.000 0.433 26 D N 0.420 120.841 120.400 0.034 0.000 2.371 26 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 26 D C 1.392 177.562 176.300 -0.216 0.000 0.986 26 D CA 0.504 54.473 54.000 -0.051 0.000 0.899 26 D CB 0.011 40.844 40.800 0.055 0.000 0.902 26 D HN 0.343 nan 8.370 nan 0.000 0.530 27 K N -0.478 119.791 120.400 -0.218 0.000 2.288 27 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 27 K C -0.020 176.326 176.600 -0.423 0.000 1.048 27 K CA 0.636 56.706 56.287 -0.362 0.000 0.956 27 K CB 0.218 32.346 32.500 -0.621 0.000 0.746 27 K HN 0.198 nan 8.250 nan 0.000 0.461 28 Y N 0.775 121.076 120.300 0.002 0.000 2.509 28 Y HA 0.260 4.809 4.550 -0.001 0.000 0.341 28 Y C -0.033 175.821 175.900 -0.077 0.000 1.038 28 Y CA -1.369 56.708 58.100 -0.037 0.000 1.089 28 Y CB 1.452 39.870 38.460 -0.070 0.000 1.241 28 Y HN -0.010 nan 8.280 nan 0.000 0.468 29 E N 0.124 120.363 120.200 0.064 0.000 2.429 29 E HA 0.859 5.208 4.350 -0.000 0.000 0.276 29 E C -0.719 175.672 176.600 -0.349 0.000 0.953 29 E CA -1.294 55.087 56.400 -0.032 0.000 0.787 29 E CB 2.713 32.482 29.700 0.116 0.000 1.307 29 E HN 0.908 nan 8.360 nan 0.000 0.458 30 G N -0.066 108.247 108.800 -0.812 0.000 2.369 30 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.307 30 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.307 30 G C -0.610 173.471 174.900 -1.366 0.000 1.327 30 G CA -0.327 43.788 45.100 -1.641 0.000 0.963 30 G HN 0.611 nan 8.290 nan 0.000 0.590 31 Y N -0.146 119.276 120.300 -1.464 0.000 2.114 31 Y HA -0.161 4.389 4.550 -0.001 0.000 0.282 31 Y C 2.921 178.714 175.900 -0.180 0.000 1.165 31 Y CA 3.169 60.954 58.100 -0.524 0.000 1.148 31 Y CB -0.349 38.088 38.460 -0.038 0.000 0.972 31 Y HN 0.535 nan 8.280 nan 0.000 0.504 32 C N -1.199 118.136 119.300 0.058 0.000 2.468 32 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 32 C C 2.729 177.634 174.990 -0.141 0.000 1.400 32 C CA 0.648 59.659 59.018 -0.012 0.000 1.770 32 C CB -1.050 26.720 27.740 0.051 0.000 1.905 32 C HN 0.497 nan 8.230 nan 0.000 0.519 33 V N 1.317 121.139 119.914 -0.154 0.000 2.295 33 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 33 V C 2.097 178.162 176.094 -0.049 0.000 1.049 33 V CA 2.190 64.441 62.300 -0.083 0.000 1.024 33 V CB -0.628 31.158 31.823 -0.061 0.000 0.648 33 V HN 0.447 nan 8.190 nan 0.000 0.447 34 D N -0.142 120.220 120.400 -0.062 0.000 2.144 34 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 34 D C 1.942 178.170 176.300 -0.121 0.000 0.978 34 D CA 0.983 54.975 54.000 -0.013 0.000 0.833 34 D CB -0.281 40.582 40.800 0.104 0.000 0.961 34 D HN 0.335 nan 8.370 nan 0.000 0.470 35 L N 0.922 121.993 121.223 -0.254 0.000 2.046 35 L HA -0.054 4.285 4.340 -0.000 0.000 0.208 35 L C 2.094 178.807 176.870 -0.262 0.000 1.077 35 L CA 1.628 56.282 54.840 -0.310 0.000 0.747 35 L CB -0.767 41.021 42.059 -0.451 0.000 0.896 35 L HN -0.031 nan 8.230 nan 0.000 0.432 36 A N -1.295 121.364 122.820 -0.268 0.000 1.883 36 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 36 A C 2.378 179.708 177.584 -0.423 0.000 1.186 36 A CA 2.149 53.947 52.037 -0.399 0.000 0.624 36 A CB -1.047 17.716 19.000 -0.396 0.000 0.822 36 A HN 0.542 nan 8.150 nan 0.000 0.444 37 S N -0.209 115.401 115.700 -0.149 0.000 2.368 37 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 37 S C 1.916 176.514 174.600 -0.004 0.000 1.030 37 S CA 1.342 59.556 58.200 0.023 0.000 0.999 37 S CB -0.325 62.941 63.200 0.111 0.000 0.844 37 S HN 0.590 nan 8.310 nan 0.000 0.459 38 E N 1.043 121.227 120.200 -0.026 0.000 2.051 38 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 38 E C 2.113 178.758 176.600 0.075 0.000 0.991 38 E CA 0.891 57.315 56.400 0.041 0.000 0.799 38 E CB -0.396 29.302 29.700 -0.003 0.000 0.748 38 E HN 0.508 nan 8.360 nan 0.000 0.449 39 I N 1.090 121.623 120.570 -0.063 0.000 2.179 39 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 39 I C 2.559 178.657 176.117 -0.032 0.000 1.088 39 I CA 1.071 62.329 61.300 -0.069 0.000 1.357 39 I CB -0.386 37.518 38.000 -0.159 0.000 1.051 39 I HN 0.001 nan 8.210 nan 0.000 0.409 40 A N 0.681 123.431 122.820 -0.117 0.000 1.940 40 A HA -0.293 4.026 4.320 -0.000 0.000 0.219 40 A C 2.376 179.985 177.584 0.041 0.000 1.176 40 A CA 2.133 54.139 52.037 -0.050 0.000 0.631 40 A CB -0.581 18.383 19.000 -0.061 0.000 0.814 40 A HN 0.395 nan 8.150 nan 0.000 0.446 41 K N -1.407 119.023 120.400 0.049 0.000 2.057 41 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 41 K C 2.009 178.595 176.600 -0.023 0.000 1.050 41 K CA 1.412 57.710 56.287 0.018 0.000 0.935 41 K CB -0.316 32.185 32.500 0.002 0.000 0.715 41 K HN 0.669 nan 8.250 nan 0.000 0.439 42 H N 0.289 119.350 119.070 -0.016 0.000 2.389 42 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 42 H C 2.094 177.414 175.328 -0.012 0.000 1.081 42 H CA 1.831 57.870 56.048 -0.014 0.000 1.345 42 H CB 0.150 29.898 29.762 -0.022 0.000 1.393 42 H HN 0.422 nan 8.280 nan 0.000 0.520 43 I N -3.060 117.569 120.570 0.098 0.000 3.860 43 I HA 0.326 4.496 4.170 -0.000 0.000 0.319 43 I C 0.946 177.081 176.117 0.030 0.000 1.279 43 I CA 0.552 61.882 61.300 0.050 0.000 1.220 43 I CB 0.627 38.643 38.000 0.026 0.000 1.027 43 I HN 0.109 nan 8.210 nan 0.000 0.428 44 G N 3.574 112.392 108.800 0.030 0.000 2.368 44 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.290 44 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.290 44 G C -0.244 174.678 174.900 0.037 0.000 1.098 44 G CA 0.447 45.563 45.100 0.027 0.000 1.073 44 G HN 0.806 nan 8.290 nan 0.000 0.511 45 I N -3.521 117.083 120.570 0.058 0.000 2.785 45 I HA 0.823 4.992 4.170 -0.000 0.000 0.302 45 I C -0.100 176.102 176.117 0.143 0.000 1.069 45 I CA -1.683 59.663 61.300 0.077 0.000 1.045 45 I CB 1.819 39.856 38.000 0.061 0.000 1.236 45 I HN -0.039 nan 8.210 nan 0.000 0.429 46 K N 3.527 123.998 120.400 0.119 0.000 2.143 46 K HA 0.538 4.857 4.320 -0.000 0.000 0.272 46 K C -1.504 175.201 176.600 0.176 0.000 1.001 46 K CA -0.562 55.794 56.287 0.114 0.000 0.915 46 K CB 1.446 33.964 32.500 0.030 0.000 1.047 46 K HN 0.672 nan 8.250 nan 0.000 0.458 47 Y N -1.036 119.263 120.300 -0.001 0.000 2.588 47 Y HA 0.552 5.102 4.550 -0.000 0.000 0.343 47 Y C -1.261 174.640 175.900 0.001 0.000 1.065 47 Y CA -1.431 56.664 58.100 -0.007 0.000 1.038 47 Y CB 1.395 39.844 38.460 -0.019 0.000 1.297 47 Y HN 0.385 nan 8.280 nan 0.000 0.467 48 K N 3.173 123.613 120.400 0.067 0.000 2.426 48 K HA 0.582 4.902 4.320 -0.000 0.000 0.254 48 K C -1.561 175.092 176.600 0.088 0.000 0.936 48 K CA -0.634 55.660 56.287 0.011 0.000 0.801 48 K CB 1.302 33.807 32.500 0.008 0.000 1.139 48 K HN 0.876 nan 8.250 nan 0.000 0.424 49 I N 3.432 124.052 120.570 0.083 0.000 2.533 49 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 49 I C -0.049 176.053 176.117 -0.026 0.000 1.109 49 I CA 0.094 61.401 61.300 0.011 0.000 1.412 49 I CB 1.195 39.146 38.000 -0.082 0.000 1.396 49 I HN 0.656 nan 8.210 nan 0.000 0.543 50 A N 8.274 131.056 122.820 -0.063 0.000 2.363 50 A HA 0.548 4.867 4.320 -0.000 0.000 0.296 50 A C -0.366 177.153 177.584 -0.108 0.000 1.237 50 A CA -0.639 51.367 52.037 -0.050 0.000 0.773 50 A CB 0.415 19.405 19.000 -0.017 0.000 1.153 50 A HN 0.491 nan 8.150 nan 0.000 0.473 51 I N 2.660 123.152 120.570 -0.130 0.000 2.598 51 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 51 I C 1.053 177.111 176.117 -0.098 0.000 1.140 51 I CA 0.195 61.399 61.300 -0.161 0.000 1.420 51 I CB 0.921 38.827 38.000 -0.156 0.000 1.387 51 I HN 0.414 nan 8.210 nan 0.000 0.553 52 V N 10.692 130.535 119.914 -0.117 0.000 2.506 52 V HA -0.037 4.083 4.120 -0.000 0.000 0.296 52 V C -1.080 174.983 176.094 -0.053 0.000 1.004 52 V CA -0.494 61.757 62.300 -0.082 0.000 1.150 52 V CB 0.511 32.270 31.823 -0.108 0.000 0.911 52 V HN 0.665 nan 8.190 nan 0.000 0.476 53 P HA -0.161 nan 4.420 nan 0.000 0.216 53 P C 1.027 178.325 177.300 -0.003 0.000 1.153 53 P CA 1.769 64.866 63.100 -0.005 0.000 0.858 53 P CB 0.055 31.759 31.700 0.007 0.000 0.789 54 D N -1.995 118.404 120.400 -0.001 0.000 2.355 54 D HA 0.065 4.704 4.640 -0.000 0.000 0.218 54 D C 1.309 177.606 176.300 -0.004 0.000 1.004 54 D CA 0.747 54.751 54.000 0.006 0.000 0.880 54 D CB -1.088 39.725 40.800 0.022 0.000 0.911 54 D HN 0.219 nan 8.370 nan 0.000 0.528 55 G N 0.150 108.929 108.800 -0.036 0.000 2.160 55 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 55 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 55 G C -0.002 174.849 174.900 -0.081 0.000 1.008 55 G CA 0.420 45.481 45.100 -0.066 0.000 0.724 55 G HN 0.511 nan 8.290 nan 0.000 0.514 56 K N -1.589 118.770 120.400 -0.069 0.000 2.221 56 K HA 0.624 4.943 4.320 -0.000 0.000 0.243 56 K C 0.684 177.231 176.600 -0.089 0.000 0.968 56 K CA -1.088 55.189 56.287 -0.016 0.000 0.846 56 K CB 1.206 33.748 32.500 0.069 0.000 1.141 56 K HN 0.007 nan 8.250 nan 0.000 0.434 57 Y N 0.571 120.900 120.300 0.048 0.000 2.130 57 Y HA 0.052 4.602 4.550 -0.000 0.000 0.287 57 Y C 1.166 177.118 175.900 0.087 0.000 1.124 57 Y CA 1.231 59.357 58.100 0.043 0.000 1.118 57 Y CB 0.424 38.908 38.460 0.040 0.000 0.994 57 Y HN 0.762 nan 8.280 nan 0.000 0.497 58 G N -0.867 108.112 108.800 0.299 0.000 2.026 58 G HA2 0.488 4.448 3.960 -0.000 0.000 0.208 58 G HA3 0.488 4.448 3.960 -0.000 0.000 0.208 58 G C -1.818 173.310 174.900 0.380 0.000 1.640 58 G CA -0.410 44.881 45.100 0.319 0.000 0.946 58 G HN 0.422 nan 8.290 nan 0.000 0.709 59 A N 2.370 125.373 122.820 0.305 0.000 2.539 59 A HA 0.942 5.262 4.320 -0.000 0.000 0.296 59 A C -0.221 177.206 177.584 -0.261 0.000 1.073 59 A CA -0.830 51.258 52.037 0.086 0.000 0.700 59 A CB 1.843 20.854 19.000 0.019 0.000 1.296 59 A HN 1.117 nan 8.150 nan 0.000 0.405 60 R N 1.569 121.584 120.500 -0.808 0.000 2.229 60 R HA 0.226 4.566 4.340 -0.000 0.000 0.328 60 R C -1.107 174.894 176.300 -0.497 0.000 1.009 60 R CA -0.473 54.969 56.100 -1.098 0.000 0.864 60 R CB 0.696 29.937 30.300 -1.765 0.000 1.085 60 R HN 0.806 nan 8.270 nan 0.000 0.453 61 D N 3.623 123.826 120.400 -0.329 0.000 2.382 61 D HA -0.006 4.634 4.640 -0.000 0.000 0.259 61 D C 0.466 176.667 176.300 -0.165 0.000 1.224 61 D CA 0.264 54.156 54.000 -0.180 0.000 0.894 61 D CB 1.183 41.918 40.800 -0.109 0.000 1.127 61 D HN 0.721 nan 8.370 nan 0.000 0.487 62 A N 3.729 126.472 122.820 -0.128 0.000 2.255 62 A HA -0.111 4.209 4.320 -0.000 0.000 0.206 62 A C 1.331 178.877 177.584 -0.062 0.000 1.193 62 A CA 0.574 52.554 52.037 -0.095 0.000 0.794 62 A CB 0.157 19.116 19.000 -0.069 0.000 0.794 62 A HN 0.488 nan 8.150 nan 0.000 0.481 63 D N -2.539 117.824 120.400 -0.061 0.000 2.995 63 D HA 0.024 4.664 4.640 -0.000 0.000 0.289 63 D C 1.798 178.077 176.300 -0.036 0.000 1.116 63 D CA 1.528 55.504 54.000 -0.039 0.000 0.994 63 D CB 0.314 41.095 40.800 -0.032 0.000 1.209 63 D HN 0.173 nan 8.370 nan 0.000 0.458 64 T N -0.456 114.073 114.554 -0.042 0.000 3.069 64 T HA 0.073 4.422 4.350 -0.000 0.000 0.252 64 T C 0.144 174.827 174.700 -0.029 0.000 1.053 64 T CA 0.148 62.231 62.100 -0.030 0.000 0.964 64 T CB -0.100 68.751 68.868 -0.027 0.000 1.005 64 T HN -0.004 nan 8.240 nan 0.000 0.532 65 K N 0.747 121.107 120.400 -0.066 0.000 3.274 65 K HA -0.155 4.164 4.320 -0.000 0.000 0.300 65 K C -0.122 176.437 176.600 -0.068 0.000 1.230 65 K CA 0.519 56.751 56.287 -0.092 0.000 0.884 65 K CB -2.635 29.849 32.500 -0.027 0.000 1.242 65 K HN 0.521 nan 8.250 nan 0.000 0.467 66 I N 0.563 121.110 120.570 -0.038 0.000 2.365 66 I HA 0.145 4.314 4.170 -0.000 0.000 0.291 66 I C 0.674 176.829 176.117 0.064 0.000 1.004 66 I CA -0.661 60.701 61.300 0.104 0.000 1.311 66 I CB 0.414 38.440 38.000 0.044 0.000 1.401 66 I HN -0.031 nan 8.210 nan 0.000 0.491 67 W N 6.485 127.954 121.300 0.280 0.000 2.266 67 W HA 0.153 4.812 4.660 -0.001 0.000 0.317 67 W C 0.552 177.204 176.519 0.221 0.000 1.310 67 W CA -0.145 57.317 57.345 0.196 0.000 1.207 67 W CB 0.370 29.884 29.460 0.091 0.000 1.199 67 W HN 0.526 nan 8.180 nan 0.000 0.544 68 N N 1.866 120.770 118.700 0.339 0.000 2.671 68 N HA 0.774 5.514 4.740 -0.000 0.000 0.303 68 N C 0.644 176.290 175.510 0.226 0.000 1.277 68 N CA 0.080 53.269 53.050 0.232 0.000 0.933 68 N CB -0.025 38.538 38.487 0.126 0.000 1.190 68 N HN 0.677 nan 8.380 nan 0.000 0.600 69 G N -0.715 108.167 108.800 0.137 0.000 2.601 69 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 69 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 69 G C 0.651 175.589 174.900 0.064 0.000 1.289 69 G CA 0.534 45.686 45.100 0.086 0.000 0.920 69 G HN 0.668 nan 8.290 nan 0.000 0.571 70 M N -0.554 119.055 119.600 0.015 0.000 2.159 70 M HA -0.090 4.389 4.480 -0.000 0.000 0.263 70 M C 2.796 179.084 176.300 -0.021 0.000 1.063 70 M CA 1.958 57.244 55.300 -0.023 0.000 1.110 70 M CB -0.478 32.086 32.600 -0.060 0.000 1.374 70 M HN 0.388 nan 8.290 nan 0.000 0.411 71 V N 0.189 120.113 119.914 0.016 0.000 2.332 71 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 71 V C 2.567 178.605 176.094 -0.094 0.000 1.055 71 V CA 2.200 64.447 62.300 -0.089 0.000 1.038 71 V CB -1.735 30.042 31.823 -0.077 0.000 0.651 71 V HN 0.631 nan 8.190 nan 0.000 0.450 72 G N -0.269 108.598 108.800 0.113 0.000 2.446 72 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 72 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 72 G C 1.450 176.443 174.900 0.156 0.000 1.168 72 G CA 0.772 46.010 45.100 0.230 0.000 0.771 72 G HN 0.492 nan 8.290 nan 0.000 0.551 73 E N 0.485 120.736 120.200 0.085 0.000 2.118 73 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 73 E C 2.680 179.271 176.600 -0.015 0.000 0.992 73 E CA 0.578 57.008 56.400 0.051 0.000 0.804 73 E CB -0.349 29.357 29.700 0.009 0.000 0.741 73 E HN 0.475 nan 8.360 nan 0.000 0.458 74 L N 0.129 121.295 121.223 -0.096 0.000 2.044 74 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 74 L C 2.590 179.331 176.870 -0.215 0.000 1.075 74 L CA 0.655 55.400 54.840 -0.157 0.000 0.747 74 L CB -0.575 41.353 42.059 -0.217 0.000 0.903 74 L HN -0.031 nan 8.230 nan 0.000 0.435 75 V N -0.854 118.851 119.914 -0.347 0.000 2.332 75 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 75 V C 1.754 177.527 176.094 -0.535 0.000 1.055 75 V CA 1.891 63.861 62.300 -0.550 0.000 1.038 75 V CB -0.641 30.679 31.823 -0.837 0.000 0.651 75 V HN 0.406 nan 8.190 nan 0.000 0.450 76 Y N -0.264 120.023 120.300 -0.021 0.000 2.468 76 Y HA 0.449 4.998 4.550 -0.000 0.000 0.268 76 Y C 1.770 177.663 175.900 -0.012 0.000 1.177 76 Y CA 0.356 58.456 58.100 -0.001 0.000 1.265 76 Y CB 0.205 38.678 38.460 0.022 0.000 1.103 76 Y HN 0.315 nan 8.280 nan 0.000 0.522 77 G N 0.531 109.356 108.800 0.042 0.000 2.147 77 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.244 77 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.244 77 G C 1.089 176.007 174.900 0.030 0.000 1.005 77 G CA 0.294 45.405 45.100 0.019 0.000 0.713 77 G HN 0.255 nan 8.290 nan 0.000 0.515 78 K N -0.395 120.032 120.400 0.045 0.000 2.418 78 K HA 0.526 4.846 4.320 -0.000 0.000 0.195 78 K C 1.106 177.711 176.600 0.009 0.000 1.035 78 K CA 1.176 57.484 56.287 0.035 0.000 1.003 78 K CB 0.439 32.971 32.500 0.053 0.000 0.793 78 K HN 1.210 nan 8.250 nan 0.000 0.494 79 A N 0.470 123.284 122.820 -0.010 0.000 2.587 79 A HA 0.521 4.841 4.320 -0.000 0.000 0.293 79 A C -0.455 177.102 177.584 -0.044 0.000 1.087 79 A CA -0.527 51.495 52.037 -0.026 0.000 0.692 79 A CB 1.260 20.237 19.000 -0.038 0.000 1.291 79 A HN -0.063 nan 8.150 nan 0.000 0.407 80 E N -0.145 120.030 120.200 -0.042 0.000 2.431 80 E HA 0.394 4.744 4.350 -0.000 0.000 0.200 80 E C -0.150 176.406 176.600 -0.074 0.000 0.995 80 E CA 0.540 56.910 56.400 -0.051 0.000 0.915 80 E CB 0.862 30.544 29.700 -0.031 0.000 0.930 80 E HN 0.541 nan 8.360 nan 0.000 0.496 81 I N -0.442 120.080 120.570 -0.080 0.000 2.841 81 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 81 I C -1.847 174.205 176.117 -0.107 0.000 1.304 81 I CA -1.189 60.050 61.300 -0.102 0.000 1.019 81 I CB 1.766 39.707 38.000 -0.098 0.000 1.282 81 I HN -0.114 nan 8.210 nan 0.000 0.432 82 A N 7.909 130.656 122.820 -0.122 0.000 2.291 82 A HA 0.751 5.071 4.320 -0.000 0.000 0.311 82 A C -0.923 176.609 177.584 -0.087 0.000 1.224 82 A CA -0.365 51.607 52.037 -0.107 0.000 0.821 82 A CB 0.378 19.310 19.000 -0.113 0.000 1.172 82 A HN 0.561 nan 8.150 nan 0.000 0.494 83 I N 2.809 123.314 120.570 -0.108 0.000 2.555 83 I HA 0.561 4.731 4.170 -0.000 0.000 0.275 83 I C 0.308 176.359 176.117 -0.110 0.000 1.082 83 I CA 0.104 61.325 61.300 -0.132 0.000 1.167 83 I CB 0.868 38.746 38.000 -0.204 0.000 1.312 83 I HN 0.719 nan 8.210 nan 0.000 0.493 84 A N 6.772 129.570 122.820 -0.036 0.000 2.568 84 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 84 A C -2.763 174.784 177.584 -0.062 0.000 1.159 84 A CA -1.128 50.865 52.037 -0.075 0.000 0.679 84 A CB 1.319 20.236 19.000 -0.138 0.000 1.285 84 A HN 0.263 nan 8.150 nan 0.000 0.428 85 P HA 0.280 nan 4.420 nan 0.000 0.230 85 P C -0.925 175.899 177.300 -0.793 0.000 1.791 85 P CA 0.220 62.569 63.100 -1.253 0.000 1.020 85 P CB -0.381 30.213 31.700 -1.843 0.000 1.977 86 L N 2.385 123.459 121.223 -0.248 0.000 2.265 86 L HA 0.345 4.684 4.340 -0.000 0.000 0.289 86 L C 0.100 177.078 176.870 0.180 0.000 1.033 86 L CA 0.017 54.912 54.840 0.091 0.000 0.814 86 L CB 0.963 43.172 42.059 0.250 0.000 1.203 86 L HN -0.025 nan 8.230 nan 0.000 0.423 87 T N 6.179 120.809 114.554 0.128 0.000 2.870 87 T HA 0.318 4.668 4.350 -0.000 0.000 0.300 87 T C 0.543 175.078 174.700 -0.276 0.000 0.989 87 T CA 0.048 62.167 62.100 0.031 0.000 1.139 87 T CB 0.081 68.940 68.868 -0.016 0.000 0.920 87 T HN 0.396 nan 8.240 nan 0.000 0.537 88 I N 4.430 124.670 120.570 -0.550 0.000 2.505 88 I HA 0.195 4.364 4.170 -0.000 0.000 0.287 88 I C 1.128 176.926 176.117 -0.533 0.000 1.104 88 I CA 0.008 60.691 61.300 -1.030 0.000 1.387 88 I CB 0.022 37.561 38.000 -0.769 0.000 1.404 88 I HN 0.710 nan 8.210 nan 0.000 0.528 89 T N 2.725 117.019 114.554 -0.434 0.000 2.906 89 T HA 0.339 4.689 4.350 -0.000 0.000 0.295 89 T C 0.516 175.168 174.700 -0.081 0.000 1.075 89 T CA -0.911 61.087 62.100 -0.169 0.000 1.005 89 T CB 1.817 70.649 68.868 -0.059 0.000 1.136 89 T HN 0.410 nan 8.240 nan 0.000 0.498 90 L N 2.629 123.828 121.223 -0.040 0.000 1.989 90 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 90 L C 2.654 179.555 176.870 0.052 0.000 1.071 90 L CA 2.688 57.528 54.840 -0.001 0.000 0.749 90 L CB -0.850 41.205 42.059 -0.007 0.000 0.890 90 L HN 0.783 nan 8.230 nan 0.000 0.431 91 V N -2.396 117.573 119.914 0.091 0.000 2.407 91 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 91 V C 2.568 178.783 176.094 0.202 0.000 1.055 91 V CA 1.930 64.344 62.300 0.189 0.000 1.049 91 V CB -1.073 30.903 31.823 0.254 0.000 0.662 91 V HN 0.489 nan 8.190 nan 0.000 0.455 92 R N -0.004 120.585 120.500 0.149 0.000 2.090 92 R HA -0.003 4.337 4.340 -0.000 0.000 0.228 92 R C 2.466 178.829 176.300 0.104 0.000 1.110 92 R CA 1.321 57.454 56.100 0.056 0.000 0.973 92 R CB -0.333 30.121 30.300 0.257 0.000 0.869 92 R HN 0.539 nan 8.270 nan 0.000 0.440 93 E N 0.937 121.248 120.200 0.185 0.000 2.265 93 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 93 E C 1.458 178.085 176.600 0.045 0.000 0.996 93 E CA 1.024 57.521 56.400 0.162 0.000 0.832 93 E CB 0.088 29.856 29.700 0.113 0.000 0.756 93 E HN 0.482 nan 8.360 nan 0.000 0.491 94 E N 0.097 120.313 120.200 0.027 0.000 2.347 94 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 94 E C 1.995 178.568 176.600 -0.045 0.000 1.008 94 E CA 1.101 57.508 56.400 0.011 0.000 0.852 94 E CB 0.304 30.038 29.700 0.057 0.000 0.783 94 E HN 0.197 nan 8.360 nan 0.000 0.505 95 V N -1.879 117.950 119.914 -0.142 0.000 3.539 95 V HA 0.275 4.395 4.120 -0.000 0.000 0.262 95 V C 0.700 176.606 176.094 -0.312 0.000 1.381 95 V CA -0.343 61.798 62.300 -0.265 0.000 1.060 95 V CB -0.124 31.404 31.823 -0.492 0.000 0.842 95 V HN 0.119 nan 8.190 nan 0.000 0.445 96 I N -2.528 117.865 120.570 -0.295 0.000 3.239 96 I HA 0.749 4.919 4.170 -0.000 0.000 0.314 96 I C -1.520 174.445 176.117 -0.254 0.000 1.126 96 I CA -0.821 60.283 61.300 -0.326 0.000 0.973 96 I CB 2.217 39.929 38.000 -0.479 0.000 1.252 96 I HN -0.169 nan 8.210 nan 0.000 0.463 97 D N 1.458 121.686 120.400 -0.287 0.000 2.228 97 D HA 0.576 5.216 4.640 -0.000 0.000 0.247 97 D C -1.352 174.753 176.300 -0.325 0.000 0.995 97 D CA 0.186 54.082 54.000 -0.173 0.000 0.903 97 D CB 2.153 42.891 40.800 -0.103 0.000 1.205 97 D HN 0.321 nan 8.370 nan 0.000 0.459 98 F N 0.233 120.162 119.950 -0.035 0.000 2.551 98 F HA 0.216 4.742 4.527 -0.000 0.000 0.316 98 F C 1.022 176.824 175.800 0.004 0.000 1.089 98 F CA -0.893 57.102 58.000 -0.009 0.000 0.915 98 F CB 1.610 40.605 39.000 -0.009 0.000 1.186 98 F HN 0.139 nan 8.300 nan 0.000 0.456 99 S N 2.214 118.042 115.700 0.212 0.000 2.580 99 S HA 0.254 4.724 4.470 -0.000 0.000 0.266 99 S C 0.036 174.730 174.600 0.156 0.000 1.354 99 S CA -1.009 57.284 58.200 0.153 0.000 1.008 99 S CB 0.467 63.758 63.200 0.152 0.000 0.898 99 S HN 0.409 nan 8.310 nan 0.000 0.555 100 K N 1.362 121.820 120.400 0.096 0.000 2.440 100 K HA 0.191 4.510 4.320 -0.000 0.000 0.270 100 K C -2.485 174.161 176.600 0.076 0.000 0.980 100 K CA -1.473 54.849 56.287 0.059 0.000 0.953 100 K CB -0.830 31.692 32.500 0.035 0.000 0.925 100 K HN 0.481 nan 8.250 nan 0.000 0.497 101 P HA -0.026 nan 4.420 nan 0.000 0.265 101 P C 0.238 177.557 177.300 0.033 0.000 1.193 101 P CA 0.130 63.192 63.100 -0.064 0.000 0.765 101 P CB 0.076 31.687 31.700 -0.149 0.000 0.823 102 F N 1.273 121.277 119.950 0.090 0.000 2.746 102 F HA 0.483 5.009 4.527 -0.001 0.000 0.297 102 F C 0.465 176.340 175.800 0.125 0.000 1.113 102 F CA -0.091 57.983 58.000 0.123 0.000 1.367 102 F CB 0.102 39.212 39.000 0.184 0.000 1.111 102 F HN 0.105 nan 8.300 nan 0.000 0.590 103 M N 0.505 119.936 119.600 -0.282 0.000 2.365 103 M HA 0.479 4.959 4.480 -0.000 0.000 0.287 103 M C -1.513 174.537 176.300 -0.416 0.000 1.154 103 M CA -0.348 54.798 55.300 -0.256 0.000 0.941 103 M CB 2.150 34.628 32.600 -0.202 0.000 1.704 103 M HN -0.106 nan 8.290 nan 0.000 0.479 104 S N 4.476 119.983 115.700 -0.321 0.000 2.475 104 S HA 0.902 5.372 4.470 -0.000 0.000 0.298 104 S C -1.124 173.264 174.600 -0.354 0.000 1.119 104 S CA -0.759 57.247 58.200 -0.324 0.000 1.085 104 S CB 1.312 64.389 63.200 -0.204 0.000 1.028 104 S HN 0.590 nan 8.310 nan 0.000 0.489 105 L N -0.236 120.760 121.223 -0.379 0.000 2.933 105 L HA 1.073 5.412 4.340 -0.000 0.000 0.271 105 L C -0.461 176.239 176.870 -0.284 0.000 1.071 105 L CA -0.683 53.954 54.840 -0.338 0.000 0.938 105 L CB 0.976 42.754 42.059 -0.468 0.000 1.534 105 L HN 0.735 nan 8.230 nan 0.000 0.396 106 G N -0.325 108.335 108.800 -0.234 0.000 2.692 106 G HA2 0.659 4.618 3.960 -0.000 0.000 0.291 106 G HA3 0.659 4.618 3.960 -0.000 0.000 0.291 106 G C -1.314 173.441 174.900 -0.242 0.000 1.423 106 G CA -0.956 43.995 45.100 -0.248 0.000 0.843 106 G HN 0.786 nan 8.290 nan 0.000 0.486 107 I N 1.422 121.783 120.570 -0.348 0.000 2.752 107 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 107 I C 0.937 176.916 176.117 -0.230 0.000 1.188 107 I CA 0.533 61.630 61.300 -0.338 0.000 1.427 107 I CB 1.072 38.713 38.000 -0.599 0.000 1.365 107 I HN 0.606 nan 8.210 nan 0.000 0.585 108 S N 5.834 121.455 115.700 -0.132 0.000 2.651 108 S HA 0.718 5.187 4.470 -0.000 0.000 0.279 108 S C -0.815 173.764 174.600 -0.036 0.000 1.148 108 S CA -0.988 57.172 58.200 -0.066 0.000 0.837 108 S CB 1.612 64.798 63.200 -0.024 0.000 1.138 108 S HN 0.387 nan 8.310 nan 0.000 0.478 109 I N 1.613 122.175 120.570 -0.013 0.000 2.354 109 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 109 I C -0.247 175.887 176.117 0.029 0.000 0.989 109 I CA -0.473 60.822 61.300 -0.010 0.000 1.188 109 I CB 1.681 39.665 38.000 -0.027 0.000 1.342 109 I HN 0.632 nan 8.210 nan 0.000 0.457 110 M N 8.484 128.122 119.600 0.063 0.000 2.205 110 M HA 0.621 5.101 4.480 -0.000 0.000 0.344 110 M C -1.086 175.266 176.300 0.086 0.000 1.085 110 M CA -0.564 54.800 55.300 0.106 0.000 1.001 110 M CB 1.291 34.008 32.600 0.195 0.000 1.626 110 M HN 0.622 nan 8.290 nan 0.000 0.442 111 I N 1.042 121.653 120.570 0.069 0.000 2.846 111 I HA 0.596 4.765 4.170 -0.000 0.000 0.307 111 I C -0.907 175.251 176.117 0.069 0.000 1.053 111 I CA -1.126 60.209 61.300 0.058 0.000 1.050 111 I CB 1.864 39.883 38.000 0.032 0.000 1.239 111 I HN 0.671 nan 8.210 nan 0.000 0.439 112 K N 3.227 123.670 120.400 0.072 0.000 2.350 112 K HA 0.210 4.529 4.320 -0.000 0.000 0.279 112 K C -0.340 176.288 176.600 0.047 0.000 1.027 112 K CA -0.269 56.056 56.287 0.063 0.000 0.969 112 K CB 0.642 33.182 32.500 0.068 0.000 0.954 112 K HN 0.567 nan 8.250 nan 0.000 0.474 113 K N 2.140 122.565 120.400 0.040 0.000 2.504 113 K HA -0.076 4.244 4.320 -0.000 0.000 0.278 113 K C 0.782 177.399 176.600 0.028 0.000 1.025 113 K CA 1.269 57.575 56.287 0.032 0.000 1.093 113 K CB 0.202 32.719 32.500 0.028 0.000 0.873 113 K HN 0.962 nan 8.250 nan 0.000 0.483 114 G N 2.231 111.045 108.800 0.024 0.000 2.213 114 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 114 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 114 G C 0.202 175.114 174.900 0.020 0.000 0.992 114 G CA -0.071 45.042 45.100 0.021 0.000 0.632 114 G HN 0.581 nan 8.290 nan 0.000 0.511 115 T N 4.062 118.631 114.554 0.024 0.000 2.867 115 T HA 0.428 4.777 4.350 -0.000 0.000 0.297 115 T C -1.580 173.128 174.700 0.012 0.000 0.989 115 T CA 0.299 62.412 62.100 0.022 0.000 1.159 115 T CB 1.454 70.338 68.868 0.026 0.000 0.928 115 T HN 0.218 nan 8.240 nan 0.000 0.538 116 P HA 0.268 nan 4.420 nan 0.000 0.231 116 P C -0.839 176.457 177.300 -0.006 0.000 1.756 116 P CA -0.020 63.081 63.100 0.002 0.000 0.990 116 P CB -0.305 31.396 31.700 0.003 0.000 1.973 117 I N 1.260 121.825 120.570 -0.009 0.000 2.569 117 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 117 I C 0.800 176.906 176.117 -0.017 0.000 1.088 117 I CA -0.504 60.782 61.300 -0.023 0.000 1.047 117 I CB 2.514 40.490 38.000 -0.039 0.000 1.237 117 I HN 0.074 nan 8.210 nan 0.000 0.421 118 E N 2.914 123.103 120.200 -0.019 0.000 2.641 118 E HA 0.149 4.498 4.350 -0.000 0.000 0.224 118 E C -0.087 176.506 176.600 -0.011 0.000 0.951 118 E CA 0.017 56.411 56.400 -0.011 0.000 1.102 118 E CB 1.249 30.945 29.700 -0.006 0.000 1.091 118 E HN 0.686 nan 8.360 nan 0.000 0.507 119 S N -1.345 114.343 115.700 -0.020 0.000 2.611 119 S HA 0.564 5.034 4.470 -0.000 0.000 0.268 119 S C 0.581 175.168 174.600 -0.021 0.000 1.156 119 S CA -0.306 57.889 58.200 -0.009 0.000 0.817 119 S CB 1.288 64.487 63.200 -0.003 0.000 1.122 119 S HN -0.037 nan 8.310 nan 0.000 0.466 120 A N 0.744 123.580 122.820 0.028 0.000 1.930 120 A HA 0.040 4.359 4.320 -0.000 0.000 0.217 120 A C 1.759 179.344 177.584 0.001 0.000 1.175 120 A CA 1.916 53.987 52.037 0.056 0.000 0.627 120 A CB -1.190 17.981 19.000 0.286 0.000 0.815 120 A HN 0.870 nan 8.150 nan 0.000 0.443 121 E N 0.560 120.755 120.200 -0.008 0.000 2.077 121 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 121 E C 1.519 178.097 176.600 -0.036 0.000 0.989 121 E CA 1.361 57.744 56.400 -0.028 0.000 0.800 121 E CB -0.242 29.439 29.700 -0.031 0.000 0.746 121 E HN 0.548 nan 8.360 nan 0.000 0.452 122 D N 0.037 120.412 120.400 -0.042 0.000 2.123 122 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 122 D C 1.944 178.198 176.300 -0.077 0.000 0.992 122 D CA 0.822 54.792 54.000 -0.049 0.000 0.833 122 D CB -0.218 40.556 40.800 -0.044 0.000 0.954 122 D HN 0.160 nan 8.370 nan 0.000 0.455 123 L N 0.465 121.602 121.223 -0.144 0.000 2.017 123 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 123 L C 2.462 179.246 176.870 -0.144 0.000 1.073 123 L CA 1.262 55.941 54.840 -0.268 0.000 0.745 123 L CB -0.399 41.261 42.059 -0.664 0.000 0.894 123 L HN -0.012 nan 8.230 nan 0.000 0.432 124 A N 0.683 123.454 122.820 -0.082 0.000 2.015 124 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 124 A C 2.120 179.717 177.584 0.021 0.000 1.163 124 A CA 1.587 53.642 52.037 0.031 0.000 0.646 124 A CB -0.401 18.632 19.000 0.055 0.000 0.806 124 A HN 0.543 nan 8.150 nan 0.000 0.448 125 K N -0.448 119.948 120.400 -0.007 0.000 2.458 125 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 125 K C 0.132 176.723 176.600 -0.014 0.000 1.024 125 K CA 0.243 56.526 56.287 -0.008 0.000 1.108 125 K CB -0.043 32.451 32.500 -0.012 0.000 0.846 125 K HN 0.596 nan 8.250 nan 0.000 0.518 126 Q N -0.579 119.208 119.800 -0.020 0.000 2.605 126 Q HA 0.325 4.665 4.340 -0.000 0.000 0.296 126 Q C 0.075 176.039 176.000 -0.060 0.000 1.056 126 Q CA -0.770 55.015 55.803 -0.029 0.000 0.778 126 Q CB 1.517 30.242 28.738 -0.021 0.000 1.497 126 Q HN 0.048 nan 8.270 nan 0.000 0.443 127 T N -4.426 110.086 114.554 -0.069 0.000 3.041 127 T HA 0.268 4.618 4.350 -0.000 0.000 0.276 127 T C 0.517 175.170 174.700 -0.077 0.000 0.948 127 T CA 0.118 62.143 62.100 -0.124 0.000 0.885 127 T CB -0.007 68.802 68.868 -0.098 0.000 1.175 127 T HN 0.569 nan 8.240 nan 0.000 0.529 128 E N 1.067 121.247 120.200 -0.033 0.000 2.152 128 E HA 0.146 4.496 4.350 -0.000 0.000 0.192 128 E C 0.035 176.645 176.600 0.017 0.000 0.983 128 E CA 0.675 57.072 56.400 -0.005 0.000 0.818 128 E CB 0.068 29.769 29.700 0.002 0.000 0.758 128 E HN 0.597 nan 8.360 nan 0.000 0.467 129 I N 1.173 121.757 120.570 0.023 0.000 2.339 129 I HA 0.244 4.413 4.170 -0.000 0.000 0.290 129 I C -0.007 176.165 176.117 0.093 0.000 0.994 129 I CA -0.750 60.590 61.300 0.068 0.000 1.191 129 I CB 1.571 39.607 38.000 0.061 0.000 1.343 129 I HN -0.081 nan 8.210 nan 0.000 0.458 130 A N 6.676 129.575 122.820 0.132 0.000 2.287 130 A HA 0.766 5.085 4.320 -0.000 0.000 0.273 130 A C -0.963 176.674 177.584 0.089 0.000 1.091 130 A CA 0.010 52.131 52.037 0.139 0.000 0.817 130 A CB 0.508 19.701 19.000 0.323 0.000 1.069 130 A HN 0.731 nan 8.150 nan 0.000 0.492 131 Y N -2.909 117.403 120.300 0.019 0.000 2.604 131 Y HA 0.695 5.244 4.550 -0.000 0.000 0.331 131 Y C -0.102 175.710 175.900 -0.147 0.000 1.158 131 Y CA -0.507 57.361 58.100 -0.386 0.000 1.056 131 Y CB 0.560 38.860 38.460 -0.267 0.000 1.330 131 Y HN 1.168 nan 8.280 nan 0.000 0.457 132 G N 0.043 108.817 108.800 -0.044 0.000 2.782 132 G HA2 0.685 4.644 3.960 -0.000 0.000 0.304 132 G HA3 0.685 4.644 3.960 -0.000 0.000 0.304 132 G C -1.288 173.613 174.900 0.002 0.000 1.315 132 G CA -0.424 44.677 45.100 0.001 0.000 0.791 132 G HN 1.274 nan 8.290 nan 0.000 0.519 133 T N -3.350 111.289 114.554 0.143 0.000 2.812 133 T HA 0.676 5.026 4.350 -0.000 0.000 0.294 133 T C -0.601 174.368 174.700 0.447 0.000 1.159 133 T CA -0.517 61.590 62.100 0.012 0.000 1.008 133 T CB 1.495 70.484 68.868 0.200 0.000 1.289 133 T HN 1.215 nan 8.240 nan 0.000 0.514 134 V N 1.290 121.417 119.914 0.355 0.000 2.811 134 V HA 0.267 4.387 4.120 -0.000 0.000 0.302 134 V C -0.033 176.261 176.094 0.334 0.000 1.063 134 V CA -0.048 62.519 62.300 0.446 0.000 1.088 134 V CB 0.588 32.648 31.823 0.395 0.000 0.982 134 V HN 0.962 nan 8.190 nan 0.000 0.485 135 D N 2.953 123.527 120.400 0.289 0.000 2.344 135 D HA 0.244 4.884 4.640 -0.000 0.000 0.244 135 D C 0.724 177.115 176.300 0.152 0.000 1.134 135 D CA 0.732 54.829 54.000 0.161 0.000 0.930 135 D CB 1.285 42.165 40.800 0.133 0.000 1.175 135 D HN 0.810 nan 8.370 nan 0.000 0.437 136 S N -0.958 114.795 115.700 0.090 0.000 3.635 136 S HA -0.102 4.368 4.470 -0.000 0.000 0.328 136 S C 0.384 175.084 174.600 0.166 0.000 1.135 136 S CA 0.702 58.970 58.200 0.112 0.000 0.942 136 S CB -1.363 61.913 63.200 0.127 0.000 0.930 136 S HN 0.794 nan 8.310 nan 0.000 0.512 137 G N 0.602 109.475 108.800 0.121 0.000 3.022 137 G HA2 0.655 4.615 3.960 -0.000 0.000 0.284 137 G HA3 0.655 4.615 3.960 -0.000 0.000 0.284 137 G C 0.571 175.494 174.900 0.038 0.000 1.375 137 G CA 0.113 45.261 45.100 0.080 0.000 0.902 137 G HN 0.677 nan 8.290 nan 0.000 0.538 138 S N -1.393 114.299 115.700 -0.013 0.000 2.436 138 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 138 S C 1.974 176.577 174.600 0.004 0.000 1.014 138 S CA 1.946 60.142 58.200 -0.008 0.000 0.950 138 S CB -0.333 62.843 63.200 -0.040 0.000 0.784 138 S HN 0.435 nan 8.310 nan 0.000 0.504 139 T N 2.273 116.827 114.554 0.000 0.000 2.737 139 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 139 T C 1.741 176.597 174.700 0.260 0.000 1.038 139 T CA 1.481 63.619 62.100 0.063 0.000 1.144 139 T CB -0.269 68.614 68.868 0.025 0.000 0.866 139 T HN 0.518 nan 8.240 nan 0.000 0.434 140 K N 0.844 121.368 120.400 0.207 0.000 2.026 140 K HA -0.185 4.134 4.320 -0.000 0.000 0.208 140 K C 2.361 178.971 176.600 0.017 0.000 1.048 140 K CA 1.646 58.065 56.287 0.220 0.000 0.929 140 K CB -0.082 32.470 32.500 0.087 0.000 0.713 140 K HN 0.177 nan 8.250 nan 0.000 0.439 141 E N 0.240 120.420 120.200 -0.035 0.000 2.085 141 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 141 E C 1.681 178.178 176.600 -0.171 0.000 0.994 141 E CA 1.452 57.771 56.400 -0.136 0.000 0.801 141 E CB -0.405 29.256 29.700 -0.066 0.000 0.743 141 E HN 0.389 nan 8.360 nan 0.000 0.453 142 F N -0.249 119.561 119.950 -0.234 0.000 2.091 142 F HA -0.233 4.294 4.527 -0.001 0.000 0.299 142 F C 1.665 177.206 175.800 -0.432 0.000 1.103 142 F CA 1.834 59.617 58.000 -0.361 0.000 1.228 142 F CB -0.400 38.307 39.000 -0.488 0.000 0.984 142 F HN 0.071 nan 8.300 nan 0.000 0.477 143 F N 0.344 120.239 119.950 -0.092 0.000 2.163 143 F HA -0.042 4.484 4.527 -0.000 0.000 0.297 143 F C 2.685 178.068 175.800 -0.695 0.000 1.094 143 F CA 1.604 59.513 58.000 -0.152 0.000 1.290 143 F CB -0.899 38.272 39.000 0.286 0.000 1.017 143 F HN -0.143 nan 8.300 nan 0.000 0.483 144 R N 0.402 120.216 120.500 -1.145 0.000 2.103 144 R HA -0.152 4.187 4.340 -0.000 0.000 0.242 144 R C 1.931 177.794 176.300 -0.728 0.000 1.142 144 R CA 1.424 56.541 56.100 -1.638 0.000 0.960 144 R CB 0.009 29.599 30.300 -1.183 0.000 0.858 144 R HN 0.066 nan 8.270 nan 0.000 0.439 145 R N -0.066 120.128 120.500 -0.510 0.000 2.290 145 R HA 0.136 4.476 4.340 -0.000 0.000 0.197 145 R C 0.691 176.798 176.300 -0.321 0.000 0.913 145 R CA 0.087 55.984 56.100 -0.339 0.000 1.040 145 R CB -0.032 30.101 30.300 -0.279 0.000 0.992 145 R HN 0.028 nan 8.270 nan 0.000 0.500 146 S N 1.452 116.899 115.700 -0.421 0.000 2.549 146 S HA 0.048 4.518 4.470 -0.000 0.000 0.286 146 S C 0.873 175.388 174.600 -0.142 0.000 1.314 146 S CA 0.058 58.038 58.200 -0.367 0.000 1.062 146 S CB 0.518 63.448 63.200 -0.451 0.000 0.865 146 S HN 0.001 nan 8.310 nan 0.000 0.498 147 K N 3.711 124.050 120.400 -0.103 0.000 2.414 147 K HA 0.299 4.619 4.320 -0.000 0.000 0.204 147 K C -0.238 176.349 176.600 -0.022 0.000 1.026 147 K CA 0.009 56.272 56.287 -0.041 0.000 1.108 147 K CB 0.132 32.605 32.500 -0.045 0.000 0.855 147 K HN 0.597 nan 8.250 nan 0.000 0.517 148 I N 1.285 121.847 120.570 -0.013 0.000 2.352 148 I HA 0.029 4.199 4.170 -0.000 0.000 0.290 148 I C 1.627 177.708 176.117 -0.061 0.000 1.036 148 I CA -0.314 60.963 61.300 -0.039 0.000 1.336 148 I CB 1.534 39.519 38.000 -0.025 0.000 1.407 148 I HN 0.022 nan 8.210 nan 0.000 0.497 149 A N 6.209 128.988 122.820 -0.069 0.000 1.896 149 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 149 A C 2.279 179.841 177.584 -0.037 0.000 1.206 149 A CA 2.459 54.475 52.037 -0.035 0.000 0.647 149 A CB -0.816 18.161 19.000 -0.039 0.000 0.828 149 A HN 0.666 nan 8.150 nan 0.000 0.455 150 V N -1.167 118.649 119.914 -0.163 0.000 2.287 150 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 150 V C 2.350 178.471 176.094 0.045 0.000 1.053 150 V CA 2.566 64.777 62.300 -0.149 0.000 1.027 150 V CB -0.765 30.867 31.823 -0.318 0.000 0.646 150 V HN 0.660 nan 8.190 nan 0.000 0.447 151 Y N 0.809 121.231 120.300 0.203 0.000 2.314 151 Y HA 0.015 4.564 4.550 -0.001 0.000 0.293 151 Y C 2.532 178.654 175.900 0.370 0.000 1.129 151 Y CA 1.019 59.326 58.100 0.344 0.000 1.201 151 Y CB -0.829 37.732 38.460 0.168 0.000 0.999 151 Y HN 0.395 nan 8.280 nan 0.000 0.541 152 E N 0.492 120.893 120.200 0.336 0.000 2.077 152 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 152 E C 2.009 178.807 176.600 0.330 0.000 0.989 152 E CA 1.178 57.764 56.400 0.309 0.000 0.800 152 E CB -0.127 29.679 29.700 0.176 0.000 0.746 152 E HN 0.452 nan 8.360 nan 0.000 0.452 153 K N 0.294 120.849 120.400 0.259 0.000 2.026 153 K HA -0.116 4.203 4.320 -0.000 0.000 0.208 153 K C 2.190 178.982 176.600 0.319 0.000 1.048 153 K CA 1.364 57.789 56.287 0.230 0.000 0.929 153 K CB -0.092 32.507 32.500 0.164 0.000 0.713 153 K HN 0.119 nan 8.250 nan 0.000 0.439 154 M N -0.414 119.439 119.600 0.421 0.000 2.117 154 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 154 M C 2.122 178.709 176.300 0.479 0.000 1.065 154 M CA 1.490 57.108 55.300 0.530 0.000 1.114 154 M CB -0.364 32.561 32.600 0.542 0.000 1.361 154 M HN 0.418 nan 8.290 nan 0.000 0.408 155 W N 1.210 122.702 121.300 0.321 0.000 2.358 155 W HA -0.183 4.477 4.660 -0.001 0.000 0.303 155 W C 1.723 178.341 176.519 0.165 0.000 1.208 155 W CA 1.771 59.266 57.345 0.250 0.000 1.274 155 W CB -0.327 29.310 29.460 0.294 0.000 1.138 155 W HN 0.168 nan 8.180 nan 0.000 0.515 156 T N 0.553 115.157 114.554 0.083 0.000 2.720 156 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 156 T C 1.330 175.963 174.700 -0.113 0.000 1.037 156 T CA 2.118 64.178 62.100 -0.066 0.000 1.144 156 T CB -0.976 67.939 68.868 0.079 0.000 0.864 156 T HN 0.380 nan 8.240 nan 0.000 0.444 157 Y N 1.643 121.882 120.300 -0.102 0.000 2.089 157 Y HA -0.078 4.471 4.550 -0.000 0.000 0.282 157 Y C 2.308 178.043 175.900 -0.275 0.000 1.139 157 Y CA 1.277 59.279 58.100 -0.162 0.000 1.123 157 Y CB -0.568 37.810 38.460 -0.137 0.000 0.980 157 Y HN 0.098 nan 8.280 nan 0.000 0.493 158 M N 0.004 119.119 119.600 -0.808 0.000 2.117 158 M HA -0.207 4.272 4.480 -0.000 0.000 0.262 158 M C 2.477 178.368 176.300 -0.681 0.000 1.065 158 M CA 1.944 56.656 55.300 -0.980 0.000 1.114 158 M CB -0.422 31.858 32.600 -0.534 0.000 1.361 158 M HN 0.241 nan 8.290 nan 0.000 0.408 159 R N -0.217 119.858 120.500 -0.709 0.000 2.127 159 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 159 R C 1.412 177.507 176.300 -0.342 0.000 1.134 159 R CA 1.581 57.284 56.100 -0.663 0.000 0.975 159 R CB 0.054 29.664 30.300 -1.150 0.000 0.865 159 R HN 0.214 nan 8.270 nan 0.000 0.447 160 S N -0.541 114.942 115.700 -0.363 0.000 2.539 160 S HA 0.299 4.769 4.470 -0.000 0.000 0.221 160 S C -0.070 174.390 174.600 -0.234 0.000 0.987 160 S CA -0.076 57.984 58.200 -0.232 0.000 0.929 160 S CB 1.158 64.256 63.200 -0.170 0.000 0.832 160 S HN 0.429 nan 8.310 nan 0.000 0.492 161 A N 2.413 124.999 122.820 -0.388 0.000 2.488 161 A HA 0.409 4.729 4.320 -0.000 0.000 0.249 161 A C 0.165 177.630 177.584 -0.199 0.000 1.083 161 A CA 0.221 52.037 52.037 -0.369 0.000 0.768 161 A CB 0.259 18.826 19.000 -0.723 0.000 1.017 161 A HN 0.203 nan 8.150 nan 0.000 0.496 162 E N 2.580 122.714 120.200 -0.111 0.000 2.256 162 E HA 0.455 4.805 4.350 -0.000 0.000 0.268 162 E C -2.302 174.272 176.600 -0.043 0.000 0.877 162 E CA -1.415 54.944 56.400 -0.068 0.000 0.757 162 E CB 1.170 30.842 29.700 -0.047 0.000 1.183 162 E HN 0.701 nan 8.360 nan 0.000 0.418 163 P HA 0.066 nan 4.420 nan 0.000 0.273 163 P C 0.039 177.296 177.300 -0.073 0.000 1.250 163 P CA -0.434 62.636 63.100 -0.049 0.000 0.793 163 P CB 0.514 32.186 31.700 -0.046 0.000 1.011 164 S N -0.383 115.285 115.700 -0.053 0.000 2.563 164 S HA 0.033 4.503 4.470 -0.000 0.000 0.294 164 S C 1.179 175.720 174.600 -0.099 0.000 1.279 164 S CA -0.274 57.897 58.200 -0.049 0.000 1.069 164 S CB -0.167 63.066 63.200 0.054 0.000 0.828 164 S HN 0.340 nan 8.310 nan 0.000 0.497 165 V N 3.527 123.292 119.914 -0.249 0.000 3.608 165 V HA 0.409 4.528 4.120 -0.000 0.000 0.269 165 V C 0.138 176.141 176.094 -0.152 0.000 1.245 165 V CA -0.019 62.161 62.300 -0.200 0.000 1.138 165 V CB -1.051 30.584 31.823 -0.312 0.000 0.841 165 V HN 0.638 nan 8.190 nan 0.000 0.451 166 F N 2.784 122.811 119.950 0.129 0.000 2.410 166 F HA 0.617 5.143 4.527 -0.001 0.000 0.348 166 F C 1.007 176.909 175.800 0.170 0.000 1.106 166 F CA -0.233 57.878 58.000 0.184 0.000 1.163 166 F CB 1.134 40.215 39.000 0.136 0.000 1.129 166 F HN 0.108 nan 8.300 nan 0.000 0.516 167 T N -0.175 114.631 114.554 0.420 0.000 2.945 167 T HA 0.444 4.794 4.350 -0.000 0.000 0.286 167 T C 1.046 175.894 174.700 0.247 0.000 1.025 167 T CA -0.956 61.298 62.100 0.258 0.000 1.039 167 T CB 1.786 70.765 68.868 0.185 0.000 1.068 167 T HN 0.633 nan 8.240 nan 0.000 0.497 168 R N 0.264 120.860 120.500 0.159 0.000 2.115 168 R HA 0.081 4.421 4.340 -0.000 0.000 0.226 168 R C 0.940 177.337 176.300 0.161 0.000 1.100 168 R CA 1.300 57.485 56.100 0.141 0.000 0.980 168 R CB -0.184 30.170 30.300 0.090 0.000 0.875 168 R HN 0.917 nan 8.270 nan 0.000 0.445 169 T N -4.903 109.745 114.554 0.157 0.000 2.883 169 T HA 0.227 4.576 4.350 -0.000 0.000 0.296 169 T C 0.851 175.676 174.700 0.209 0.000 1.117 169 T CA -0.848 61.356 62.100 0.174 0.000 1.006 169 T CB 2.087 71.017 68.868 0.103 0.000 1.191 169 T HN -0.191 nan 8.240 nan 0.000 0.508 170 T N 1.314 116.027 114.554 0.264 0.000 2.684 170 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 170 T C 2.411 177.175 174.700 0.106 0.000 1.036 170 T CA 1.742 64.022 62.100 0.301 0.000 1.148 170 T CB -0.883 68.186 68.868 0.335 0.000 0.863 170 T HN 0.857 nan 8.240 nan 0.000 0.436 171 A N 1.558 124.430 122.820 0.086 0.000 1.948 171 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 171 A C 2.198 179.758 177.584 -0.040 0.000 1.177 171 A CA 1.874 53.931 52.037 0.033 0.000 0.636 171 A CB -0.610 18.416 19.000 0.044 0.000 0.815 171 A HN 0.599 nan 8.150 nan 0.000 0.449 172 E N -0.912 119.259 120.200 -0.049 0.000 2.110 172 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 172 E C 2.166 178.621 176.600 -0.242 0.000 0.988 172 E CA 0.713 57.054 56.400 -0.098 0.000 0.804 172 E CB -0.345 29.329 29.700 -0.043 0.000 0.745 172 E HN 0.628 nan 8.360 nan 0.000 0.458 173 G N 0.825 109.345 108.800 -0.466 0.000 2.421 173 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.216 173 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.216 173 G C 1.737 176.215 174.900 -0.704 0.000 1.171 173 G CA 0.730 45.138 45.100 -1.152 0.000 0.775 173 G HN 0.116 nan 8.290 nan 0.000 0.543 174 V N 1.706 121.374 119.914 -0.409 0.000 2.287 174 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 174 V C 3.354 179.415 176.094 -0.055 0.000 1.053 174 V CA 2.109 64.347 62.300 -0.104 0.000 1.027 174 V CB -0.984 30.839 31.823 0.001 0.000 0.646 174 V HN 0.474 nan 8.190 nan 0.000 0.447 175 A N -0.195 122.577 122.820 -0.079 0.000 1.940 175 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 175 A C 2.390 179.934 177.584 -0.067 0.000 1.176 175 A CA 2.187 54.191 52.037 -0.055 0.000 0.631 175 A CB -0.573 18.393 19.000 -0.057 0.000 0.814 175 A HN 0.502 nan 8.150 nan 0.000 0.446 176 R N -0.529 119.892 120.500 -0.131 0.000 2.073 176 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 176 R C 1.983 178.290 176.300 0.012 0.000 1.134 176 R CA 1.682 57.664 56.100 -0.197 0.000 0.952 176 R CB -0.453 29.532 30.300 -0.525 0.000 0.850 176 R HN 0.298 nan 8.270 nan 0.000 0.433 177 V N 1.072 121.108 119.914 0.204 0.000 2.252 177 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 177 V C 2.389 178.565 176.094 0.136 0.000 1.056 177 V CA 2.170 64.636 62.300 0.277 0.000 1.022 177 V CB -0.540 31.419 31.823 0.227 0.000 0.641 177 V HN 0.398 nan 8.190 nan 0.000 0.445 178 R N -0.188 120.357 120.500 0.074 0.000 2.120 178 R HA -0.141 4.198 4.340 -0.000 0.000 0.234 178 R C 2.185 178.506 176.300 0.035 0.000 1.123 178 R CA 1.329 57.458 56.100 0.047 0.000 0.975 178 R CB -0.220 30.096 30.300 0.027 0.000 0.866 178 R HN 0.471 nan 8.270 nan 0.000 0.446 179 K N -0.577 119.836 120.400 0.021 0.000 2.393 179 K HA 0.126 4.445 4.320 -0.000 0.000 0.193 179 K C 0.933 177.543 176.600 0.016 0.000 1.026 179 K CA 0.208 56.499 56.287 0.007 0.000 1.064 179 K CB 0.747 33.236 32.500 -0.018 0.000 0.833 179 K HN -0.067 nan 8.250 nan 0.000 0.521 180 S N 0.815 116.542 115.700 0.045 0.000 2.572 180 S HA 0.111 4.580 4.470 -0.000 0.000 0.228 180 S C -0.318 174.326 174.600 0.073 0.000 0.963 180 S CA -0.128 58.109 58.200 0.062 0.000 0.939 180 S CB 0.087 63.352 63.200 0.109 0.000 0.804 180 S HN 0.214 nan 8.310 nan 0.000 0.480 181 K N 0.593 121.029 120.400 0.059 0.000 3.071 181 K HA -0.217 4.103 4.320 -0.000 0.000 0.265 181 K C 0.821 177.456 176.600 0.059 0.000 1.060 181 K CA 0.293 56.610 56.287 0.050 0.000 0.767 181 K CB -2.175 30.347 32.500 0.037 0.000 1.241 181 K HN 0.606 nan 8.250 nan 0.000 0.486 182 G N -0.112 108.734 108.800 0.076 0.000 2.179 182 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 182 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 182 G C 0.566 175.520 174.900 0.090 0.000 0.977 182 G CA 0.582 45.727 45.100 0.075 0.000 0.641 182 G HN 0.244 nan 8.290 nan 0.000 0.533 183 K N -0.743 119.727 120.400 0.117 0.000 2.387 183 K HA 0.391 4.711 4.320 -0.000 0.000 0.198 183 K C -0.038 176.702 176.600 0.234 0.000 1.022 183 K CA -0.137 56.230 56.287 0.132 0.000 1.128 183 K CB 0.371 32.931 32.500 0.101 0.000 0.853 183 K HN 0.495 nan 8.250 nan 0.000 0.523 184 F N 0.615 120.606 119.950 0.070 0.000 2.561 184 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 184 F C -1.224 174.657 175.800 0.135 0.000 1.126 184 F CA -0.951 57.111 58.000 0.103 0.000 0.918 184 F CB 1.461 40.505 39.000 0.075 0.000 1.199 184 F HN -0.101 nan 8.300 nan 0.000 0.444 185 A N 5.545 128.094 122.820 -0.451 0.000 2.354 185 A HA 0.772 5.092 4.320 -0.000 0.000 0.321 185 A C -2.140 175.164 177.584 -0.467 0.000 1.125 185 A CA -0.606 51.264 52.037 -0.278 0.000 0.799 185 A CB 1.071 19.994 19.000 -0.129 0.000 1.293 185 A HN 0.806 nan 8.150 nan 0.000 0.452 186 F N 0.991 120.778 119.950 -0.272 0.000 2.529 186 F HA 0.614 5.141 4.527 -0.001 0.000 0.320 186 F C -1.033 174.755 175.800 -0.019 0.000 1.118 186 F CA -0.811 57.111 58.000 -0.129 0.000 0.915 186 F CB 1.535 40.590 39.000 0.091 0.000 1.161 186 F HN 0.427 nan 8.300 nan 0.000 0.445 187 L N 7.417 128.344 121.223 -0.493 0.000 2.257 187 L HA 0.603 4.943 4.340 -0.000 0.000 0.290 187 L C -0.701 175.872 176.870 -0.495 0.000 1.044 187 L CA -0.435 54.208 54.840 -0.329 0.000 0.810 187 L CB 1.143 43.121 42.059 -0.134 0.000 1.193 187 L HN 0.568 nan 8.230 nan 0.000 0.425 188 L N -0.087 120.998 121.223 -0.230 0.000 2.600 188 L HA 0.625 4.964 4.340 -0.000 0.000 0.257 188 L C -0.941 175.907 176.870 -0.037 0.000 1.048 188 L CA -1.061 53.704 54.840 -0.125 0.000 0.869 188 L CB 1.937 44.021 42.059 0.041 0.000 1.482 188 L HN 0.349 nan 8.230 nan 0.000 0.408 189 E N 0.643 120.845 120.200 0.003 0.000 2.392 189 E HA 0.090 4.440 4.350 -0.000 0.000 0.264 189 E C 0.947 177.590 176.600 0.072 0.000 1.024 189 E CA 0.492 56.895 56.400 0.004 0.000 0.903 189 E CB 1.324 31.051 29.700 0.046 0.000 0.963 189 E HN 0.758 nan 8.360 nan 0.000 0.432 190 S N 1.584 117.293 115.700 0.016 0.000 2.387 190 S HA -0.278 4.192 4.470 -0.000 0.000 0.230 190 S C 1.949 176.643 174.600 0.156 0.000 1.035 190 S CA 1.881 60.112 58.200 0.053 0.000 1.014 190 S CB -0.907 62.283 63.200 -0.016 0.000 0.836 190 S HN 0.738 nan 8.310 nan 0.000 0.466 191 T N 0.812 115.478 114.554 0.186 0.000 2.652 191 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 191 T C 1.770 176.835 174.700 0.609 0.000 1.039 191 T CA 1.710 64.039 62.100 0.381 0.000 1.153 191 T CB -0.675 68.465 68.868 0.454 0.000 0.863 191 T HN 0.301 nan 8.240 nan 0.000 0.428 192 M N 1.958 121.844 119.600 0.477 0.000 2.117 192 M HA 0.049 4.529 4.480 -0.000 0.000 0.262 192 M C 2.341 178.850 176.300 0.347 0.000 1.065 192 M CA 1.142 56.683 55.300 0.402 0.000 1.114 192 M CB -0.966 31.844 32.600 0.351 0.000 1.361 192 M HN 0.221 nan 8.290 nan 0.000 0.408 193 N N 0.456 119.328 118.700 0.288 0.000 2.043 193 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 193 N C 1.560 177.211 175.510 0.234 0.000 1.037 193 N CA 1.620 54.807 53.050 0.228 0.000 0.851 193 N CB -0.096 38.491 38.487 0.167 0.000 1.027 193 N HN 0.460 nan 8.380 nan 0.000 0.422 194 E N -1.222 119.156 120.200 0.297 0.000 2.110 194 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 194 E C 1.667 178.484 176.600 0.361 0.000 0.988 194 E CA 0.904 57.509 56.400 0.342 0.000 0.804 194 E CB -0.214 29.731 29.700 0.409 0.000 0.745 194 E HN 0.461 nan 8.360 nan 0.000 0.458 195 Y N 1.579 122.013 120.300 0.223 0.000 2.114 195 Y HA -0.236 4.314 4.550 -0.001 0.000 0.284 195 Y C 2.399 178.260 175.900 -0.065 0.000 1.143 195 Y CA 2.001 60.011 58.100 -0.149 0.000 1.135 195 Y CB -0.627 37.510 38.460 -0.538 0.000 0.980 195 Y HN -0.092 nan 8.280 nan 0.000 0.499 196 T N 0.311 114.836 114.554 -0.048 0.000 2.699 196 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 196 T C 1.711 176.352 174.700 -0.097 0.000 1.036 196 T CA 1.733 63.773 62.100 -0.100 0.000 1.147 196 T CB -0.413 68.504 68.868 0.081 0.000 0.862 196 T HN 0.501 nan 8.240 nan 0.000 0.446 197 E N 0.369 120.567 120.200 -0.003 0.000 2.267 197 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 197 E C 1.381 177.976 176.600 -0.009 0.000 0.998 197 E CA 0.777 57.191 56.400 0.024 0.000 0.830 197 E CB 0.127 29.879 29.700 0.086 0.000 0.751 197 E HN 0.322 nan 8.360 nan 0.000 0.491 198 Q N 0.211 119.965 119.800 -0.076 0.000 2.204 198 Q HA 0.157 4.497 4.340 -0.000 0.000 0.209 198 Q C -0.405 175.491 176.000 -0.173 0.000 0.861 198 Q CA 0.105 55.864 55.803 -0.072 0.000 0.971 198 Q CB 0.796 29.539 28.738 0.007 0.000 1.095 198 Q HN 0.044 nan 8.270 nan 0.000 0.486 199 R N 0.677 121.047 120.500 -0.217 0.000 2.562 199 R HA 0.388 4.728 4.340 -0.000 0.000 0.298 199 R C -0.047 176.195 176.300 -0.097 0.000 0.961 199 R CA -0.657 55.317 56.100 -0.210 0.000 0.881 199 R CB 1.687 31.795 30.300 -0.320 0.000 1.159 199 R HN -0.021 nan 8.270 nan 0.000 0.450 200 K N 2.867 123.230 120.400 -0.061 0.000 2.485 200 K HA 0.014 4.334 4.320 -0.000 0.000 0.277 200 K C -1.387 175.201 176.600 -0.020 0.000 0.990 200 K CA -0.704 55.567 56.287 -0.027 0.000 0.994 200 K CB 0.458 32.951 32.500 -0.013 0.000 0.906 200 K HN 0.315 nan 8.250 nan 0.000 0.488 201 P HA 0.136 nan 4.420 nan 0.000 0.249 201 P C -0.800 176.500 177.300 0.001 0.000 1.544 201 P CA -0.152 62.947 63.100 -0.001 0.000 0.932 201 P CB -0.375 31.328 31.700 0.006 0.000 1.524 202 c N 1.013 119.610 118.600 -0.006 0.000 4.350 202 c HA -0.113 4.457 4.570 -0.000 0.000 0.302 202 c C 1.171 175.268 174.090 0.012 0.000 1.390 202 c CA 0.975 57.304 56.329 -0.000 0.000 2.016 202 c CB -3.063 39.448 42.510 0.002 0.000 1.271 202 c HN 0.531 nan 8.230 nan 0.000 0.760 203 D N -0.432 119.977 120.400 0.015 0.000 2.433 203 D HA 0.146 4.786 4.640 -0.000 0.000 0.211 203 D C 0.564 176.884 176.300 0.034 0.000 1.114 203 D CA 0.864 54.878 54.000 0.024 0.000 0.837 203 D CB 0.097 40.911 40.800 0.024 0.000 0.984 203 D HN 0.701 nan 8.370 nan 0.000 0.505 204 T N -1.485 113.091 114.554 0.037 0.000 2.942 204 T HA 0.735 5.084 4.350 -0.000 0.000 0.289 204 T C 0.037 174.768 174.700 0.052 0.000 1.044 204 T CA -0.914 61.217 62.100 0.052 0.000 1.023 204 T CB 2.273 71.181 68.868 0.066 0.000 1.123 204 T HN 0.228 nan 8.240 nan 0.000 0.512 205 M N -0.331 119.304 119.600 0.060 0.000 2.603 205 M HA 0.575 5.055 4.480 -0.000 0.000 0.275 205 M C -1.262 175.077 176.300 0.065 0.000 1.226 205 M CA -1.161 54.175 55.300 0.060 0.000 0.870 205 M CB 2.269 34.897 32.600 0.047 0.000 1.716 205 M HN 0.683 nan 8.290 nan 0.000 0.482 206 K N 2.159 122.600 120.400 0.069 0.000 2.276 206 K HA 0.600 4.919 4.320 -0.000 0.000 0.283 206 K C -1.079 175.545 176.600 0.039 0.000 1.044 206 K CA -0.567 55.756 56.287 0.060 0.000 0.944 206 K CB 0.985 33.528 32.500 0.071 0.000 1.012 206 K HN 0.681 nan 8.250 nan 0.000 0.472 207 V N 0.785 120.715 119.914 0.026 0.000 2.680 207 V HA 0.863 4.983 4.120 -0.000 0.000 0.309 207 V C 0.201 176.299 176.094 0.007 0.000 1.052 207 V CA 0.011 62.320 62.300 0.014 0.000 0.908 207 V CB 0.677 32.506 31.823 0.009 0.000 1.001 207 V HN 1.112 nan 8.190 nan 0.000 0.431 208 G N 2.291 111.094 108.800 0.005 0.000 2.782 208 G HA2 0.326 4.286 3.960 -0.000 0.000 0.228 208 G HA3 0.326 4.286 3.960 -0.000 0.000 0.228 208 G C 0.201 175.101 174.900 -0.000 0.000 1.372 208 G CA -0.042 45.059 45.100 0.003 0.000 0.862 208 G HN 2.065 nan 8.290 nan 0.000 0.547 209 G N -0.587 108.212 108.800 -0.002 0.000 2.547 209 G HA2 0.539 4.498 3.960 -0.000 0.000 0.291 209 G HA3 0.539 4.498 3.960 -0.000 0.000 0.291 209 G C 0.097 174.982 174.900 -0.025 0.000 1.211 209 G CA -0.141 44.951 45.100 -0.012 0.000 0.950 209 G HN 0.854 nan 8.290 nan 0.000 0.504 210 N N -0.333 118.337 118.700 -0.049 0.000 2.479 210 N HA 0.072 4.812 4.740 -0.000 0.000 0.257 210 N C 1.529 176.977 175.510 -0.104 0.000 1.232 210 N CA -0.356 52.638 53.050 -0.094 0.000 0.920 210 N CB 1.447 39.863 38.487 -0.118 0.000 1.105 210 N HN 0.316 nan 8.380 nan 0.000 0.444 211 L N -0.201 120.903 121.223 -0.199 0.000 2.313 211 L HA -0.016 4.323 4.340 -0.000 0.000 0.214 211 L C 0.244 176.969 176.870 -0.241 0.000 1.119 211 L CA 0.810 55.505 54.840 -0.241 0.000 0.809 211 L CB -0.425 41.272 42.059 -0.604 0.000 0.933 211 L HN 0.620 nan 8.230 nan 0.000 0.449 212 D N -2.656 117.571 120.400 -0.288 0.000 2.752 212 D HA 0.326 4.965 4.640 -0.000 0.000 0.313 212 D C -0.902 175.293 176.300 -0.176 0.000 1.225 212 D CA -0.601 53.280 54.000 -0.197 0.000 0.976 212 D CB 1.419 42.083 40.800 -0.227 0.000 1.443 212 D HN -0.294 nan 8.370 nan 0.000 0.515 213 S N -0.904 114.710 115.700 -0.144 0.000 2.733 213 S HA 0.647 5.117 4.470 -0.000 0.000 0.294 213 S C -0.632 173.869 174.600 -0.165 0.000 1.149 213 S CA -0.918 57.192 58.200 -0.150 0.000 1.034 213 S CB 1.055 64.188 63.200 -0.111 0.000 1.015 213 S HN 0.644 nan 8.310 nan 0.000 0.486 214 K N 1.118 121.389 120.400 -0.214 0.000 2.315 214 K HA 0.866 5.185 4.320 -0.000 0.000 0.264 214 K C -0.547 175.867 176.600 -0.310 0.000 0.928 214 K CA -1.258 54.887 56.287 -0.236 0.000 0.768 214 K CB 0.791 33.151 32.500 -0.233 0.000 1.477 214 K HN 0.599 nan 8.250 nan 0.000 0.363 215 G N -0.220 108.371 108.800 -0.348 0.000 2.704 215 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 215 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 215 G C -2.016 172.632 174.900 -0.420 0.000 1.421 215 G CA -0.618 44.225 45.100 -0.428 0.000 0.870 215 G HN 0.279 nan 8.290 nan 0.000 0.492 216 Y N -0.115 119.890 120.300 -0.492 0.000 2.310 216 Y HA 0.678 5.228 4.550 -0.000 0.000 0.326 216 Y C 0.944 176.502 175.900 -0.570 0.000 1.151 216 Y CA -0.875 56.870 58.100 -0.591 0.000 1.195 216 Y CB 1.973 39.865 38.460 -0.947 0.000 1.210 216 Y HN 0.696 nan 8.280 nan 0.000 0.483 217 G N 0.895 109.764 108.800 0.115 0.000 2.519 217 G HA2 0.533 4.493 3.960 -0.000 0.000 0.307 217 G HA3 0.533 4.493 3.960 -0.000 0.000 0.307 217 G C -1.651 173.634 174.900 0.641 0.000 1.266 217 G CA -0.854 44.496 45.100 0.418 0.000 0.970 217 G HN 0.428 nan 8.290 nan 0.000 0.481 218 V N 1.061 121.276 119.914 0.501 0.000 2.455 218 V HA 0.513 4.633 4.120 -0.000 0.000 0.273 218 V C 0.810 176.934 176.094 0.050 0.000 1.045 218 V CA -0.152 62.282 62.300 0.224 0.000 0.976 218 V CB 0.660 32.526 31.823 0.072 0.000 0.993 218 V HN 0.987 nan 8.190 nan 0.000 0.475 219 A N 4.627 127.380 122.820 -0.112 0.000 2.325 219 A HA 0.912 5.232 4.320 -0.000 0.000 0.333 219 A C 0.205 177.625 177.584 -0.274 0.000 1.155 219 A CA -0.357 51.447 52.037 -0.388 0.000 0.814 219 A CB 1.276 19.834 19.000 -0.736 0.000 1.206 219 A HN 0.897 nan 8.150 nan 0.000 0.482 220 T N -0.289 114.093 114.554 -0.287 0.000 2.903 220 T HA 0.759 5.109 4.350 -0.000 0.000 0.299 220 T C -3.210 171.358 174.700 -0.220 0.000 1.093 220 T CA -2.030 59.950 62.100 -0.200 0.000 1.002 220 T CB 1.608 70.395 68.868 -0.135 0.000 1.127 220 T HN 0.336 nan 8.240 nan 0.000 0.488 221 P HA 0.250 nan 4.420 nan 0.000 0.272 221 P C -0.364 176.849 177.300 -0.145 0.000 1.223 221 P CA -0.645 62.349 63.100 -0.178 0.000 0.784 221 P CB 0.398 32.014 31.700 -0.140 0.000 0.923 222 K N 1.504 121.818 120.400 -0.144 0.000 2.524 222 K HA 0.147 4.467 4.320 -0.000 0.000 0.279 222 K C 1.524 178.077 176.600 -0.078 0.000 0.993 222 K CA 1.332 57.556 56.287 -0.105 0.000 1.030 222 K CB -0.868 31.573 32.500 -0.097 0.000 0.891 222 K HN 0.902 nan 8.250 nan 0.000 0.488 223 G N 1.409 110.173 108.800 -0.060 0.000 2.176 223 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 223 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 223 G C 0.308 175.182 174.900 -0.043 0.000 0.979 223 G CA 0.501 45.574 45.100 -0.045 0.000 0.641 223 G HN 0.635 nan 8.290 nan 0.000 0.530 224 S N 0.630 116.298 115.700 -0.054 0.000 2.537 224 S HA 0.446 4.916 4.470 -0.000 0.000 0.286 224 S C 1.906 176.484 174.600 -0.037 0.000 1.299 224 S CA 0.938 59.109 58.200 -0.049 0.000 1.067 224 S CB 0.839 64.000 63.200 -0.065 0.000 0.864 224 S HN 1.519 nan 8.310 nan 0.000 0.494 225 S N 5.007 120.690 115.700 -0.028 0.000 2.515 225 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 225 S C 1.426 176.013 174.600 -0.021 0.000 0.987 225 S CA 0.462 58.650 58.200 -0.021 0.000 0.936 225 S CB -0.448 62.743 63.200 -0.015 0.000 0.766 225 S HN 0.756 nan 8.310 nan 0.000 0.528 226 L N 0.482 121.688 121.223 -0.028 0.000 2.492 226 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 226 L C 2.830 179.681 176.870 -0.032 0.000 1.132 226 L CA 0.243 55.065 54.840 -0.030 0.000 0.850 226 L CB -0.434 41.602 42.059 -0.039 0.000 0.966 226 L HN 0.316 nan 8.230 nan 0.000 0.454 227 R N 0.448 120.927 120.500 -0.035 0.000 2.122 227 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 227 R C 2.118 178.408 176.300 -0.017 0.000 1.129 227 R CA 2.533 58.613 56.100 -0.032 0.000 0.925 227 R CB -0.402 29.878 30.300 -0.033 0.000 0.850 227 R HN 0.213 nan 8.270 nan 0.000 0.431 228 T N 0.874 115.421 114.554 -0.012 0.000 2.701 228 T HA -0.038 4.311 4.350 -0.000 0.000 0.263 228 T C -1.151 173.547 174.700 -0.003 0.000 1.040 228 T CA 1.487 63.585 62.100 -0.005 0.000 1.147 228 T CB -0.937 67.929 68.868 -0.003 0.000 0.865 228 T HN 0.329 nan 8.240 nan 0.000 0.426 229 P HA -0.054 nan 4.420 nan 0.000 0.216 229 P C 1.652 178.947 177.300 -0.008 0.000 1.153 229 P CA 0.646 63.746 63.100 0.000 0.000 0.858 229 P CB -0.250 31.451 31.700 0.002 0.000 0.789 230 V N -0.146 119.758 119.914 -0.017 0.000 2.295 230 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 230 V C 2.384 178.470 176.094 -0.013 0.000 1.049 230 V CA 2.304 64.588 62.300 -0.026 0.000 1.024 230 V CB -1.382 30.421 31.823 -0.033 0.000 0.648 230 V HN 0.155 nan 8.190 nan 0.000 0.447 231 N N 0.194 118.895 118.700 0.001 0.000 2.084 231 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 231 N C 1.675 177.187 175.510 0.003 0.000 1.030 231 N CA 1.679 54.739 53.050 0.016 0.000 0.849 231 N CB -0.291 38.207 38.487 0.019 0.000 1.012 231 N HN 0.430 nan 8.380 nan 0.000 0.423 232 L N -0.320 120.900 121.223 -0.005 0.000 2.083 232 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 232 L C 2.441 179.284 176.870 -0.045 0.000 1.083 232 L CA 1.144 55.977 54.840 -0.012 0.000 0.752 232 L CB -0.682 41.377 42.059 0.001 0.000 0.899 232 L HN 0.227 nan 8.230 nan 0.000 0.433 233 A N -0.072 122.708 122.820 -0.066 0.000 1.877 233 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 233 A C 2.361 179.830 177.584 -0.191 0.000 1.186 233 A CA 1.848 53.781 52.037 -0.175 0.000 0.620 233 A CB -0.856 18.065 19.000 -0.131 0.000 0.822 233 A HN 0.182 nan 8.150 nan 0.000 0.443 234 V N 0.092 119.956 119.914 -0.083 0.000 2.332 234 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 234 V C 2.568 178.654 176.094 -0.013 0.000 1.055 234 V CA 2.025 64.312 62.300 -0.023 0.000 1.038 234 V CB -0.749 31.116 31.823 0.070 0.000 0.651 234 V HN 0.570 nan 8.190 nan 0.000 0.450 235 L N -0.709 120.505 121.223 -0.015 0.000 2.093 235 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 235 L C 2.599 179.454 176.870 -0.026 0.000 1.085 235 L CA 1.561 56.397 54.840 -0.007 0.000 0.755 235 L CB -0.576 41.483 42.059 -0.001 0.000 0.904 235 L HN 0.291 nan 8.230 nan 0.000 0.435 236 K N 0.158 120.518 120.400 -0.066 0.000 2.026 236 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 236 K C 2.102 178.655 176.600 -0.080 0.000 1.048 236 K CA 1.203 57.445 56.287 -0.075 0.000 0.929 236 K CB -0.214 32.213 32.500 -0.122 0.000 0.713 236 K HN 0.244 nan 8.250 nan 0.000 0.439 237 L N 0.540 121.681 121.223 -0.136 0.000 2.056 237 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 237 L C 2.715 179.582 176.870 -0.005 0.000 1.078 237 L CA 0.914 55.705 54.840 -0.082 0.000 0.749 237 L CB -0.505 41.486 42.059 -0.113 0.000 0.901 237 L HN 0.211 nan 8.230 nan 0.000 0.433 238 S N 0.129 115.836 115.700 0.011 0.000 2.351 238 S HA -0.252 4.218 4.470 -0.000 0.000 0.220 238 S C 1.861 176.477 174.600 0.026 0.000 1.035 238 S CA 1.822 60.044 58.200 0.038 0.000 1.031 238 S CB -0.161 63.064 63.200 0.042 0.000 0.928 238 S HN 0.453 nan 8.310 nan 0.000 0.433 239 E N 0.433 120.642 120.200 0.014 0.000 2.204 239 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 239 E C 2.021 178.633 176.600 0.020 0.000 0.989 239 E CA 0.847 57.256 56.400 0.015 0.000 0.824 239 E CB -0.214 29.492 29.700 0.011 0.000 0.756 239 E HN 0.633 nan 8.360 nan 0.000 0.477 240 A N 0.137 122.971 122.820 0.022 0.000 2.238 240 A HA 0.232 4.551 4.320 -0.000 0.000 0.208 240 A C 1.761 179.365 177.584 0.034 0.000 1.177 240 A CA 0.796 52.852 52.037 0.031 0.000 0.804 240 A CB -0.257 18.768 19.000 0.042 0.000 0.823 240 A HN 0.325 nan 8.150 nan 0.000 0.482 241 G N -1.743 107.078 108.800 0.035 0.000 2.162 241 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 241 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 241 G C 0.945 175.877 174.900 0.052 0.000 0.976 241 G CA 0.570 45.696 45.100 0.042 0.000 0.655 241 G HN 0.633 nan 8.290 nan 0.000 0.533 242 V N 0.771 120.714 119.914 0.048 0.000 2.427 242 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 242 V C 2.901 179.034 176.094 0.065 0.000 1.051 242 V CA 2.141 64.470 62.300 0.049 0.000 1.048 242 V CB -0.421 31.423 31.823 0.036 0.000 0.666 242 V HN 0.503 nan 8.190 nan 0.000 0.456 243 L N -0.255 121.018 121.223 0.084 0.000 2.046 243 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 243 L C 2.388 179.380 176.870 0.204 0.000 1.077 243 L CA 1.556 56.493 54.840 0.162 0.000 0.747 243 L CB -0.799 41.381 42.059 0.201 0.000 0.896 243 L HN 0.349 nan 8.230 nan 0.000 0.432 244 D N 0.403 120.884 120.400 0.135 0.000 2.117 244 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 244 D C 2.184 178.569 176.300 0.142 0.000 0.987 244 D CA 1.192 55.264 54.000 0.121 0.000 0.829 244 D CB -0.026 40.820 40.800 0.077 0.000 0.961 244 D HN 0.309 nan 8.370 nan 0.000 0.460 245 K N 0.362 120.833 120.400 0.119 0.000 2.057 245 K HA -0.054 4.265 4.320 -0.000 0.000 0.207 245 K C 2.363 179.054 176.600 0.151 0.000 1.049 245 K CA 0.581 56.934 56.287 0.109 0.000 0.931 245 K CB -0.106 32.437 32.500 0.071 0.000 0.714 245 K HN 0.122 nan 8.250 nan 0.000 0.440 246 L N 0.990 122.327 121.223 0.190 0.000 2.056 246 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 246 L C 2.599 179.827 176.870 0.596 0.000 1.078 246 L CA 1.243 56.263 54.840 0.300 0.000 0.749 246 L CB -0.337 41.754 42.059 0.053 0.000 0.901 246 L HN 0.173 nan 8.230 nan 0.000 0.433 247 K N 0.170 120.892 120.400 0.536 0.000 2.026 247 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 247 K C 1.960 178.791 176.600 0.386 0.000 1.048 247 K CA 1.498 58.009 56.287 0.373 0.000 0.929 247 K CB 0.049 32.547 32.500 -0.004 0.000 0.713 247 K HN 0.256 nan 8.250 nan 0.000 0.439 248 N N 1.160 120.050 118.700 0.318 0.000 2.166 248 N HA -0.192 4.547 4.740 -0.000 0.000 0.186 248 N C 1.566 177.221 175.510 0.241 0.000 1.019 248 N CA 1.097 54.348 53.050 0.335 0.000 0.856 248 N CB -0.159 38.467 38.487 0.231 0.000 0.993 248 N HN 0.281 nan 8.380 nan 0.000 0.426 249 K N -0.266 120.217 120.400 0.137 0.000 2.026 249 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 249 K C 1.435 177.916 176.600 -0.197 0.000 1.048 249 K CA 1.285 57.497 56.287 -0.124 0.000 0.929 249 K CB -0.117 32.193 32.500 -0.317 0.000 0.713 249 K HN 0.214 nan 8.250 nan 0.000 0.439 250 W N -1.221 120.246 121.300 0.278 0.000 2.996 250 W HA 0.106 4.765 4.660 -0.000 0.000 0.270 250 W C 1.861 178.420 176.519 0.066 0.000 1.280 250 W CA -0.708 56.737 57.345 0.167 0.000 1.549 250 W CB 0.133 29.681 29.460 0.148 0.000 1.079 250 W HN 0.163 nan 8.180 nan 0.000 0.629 251 W N -2.026 119.283 121.300 0.014 0.000 2.780 251 W HA -0.011 4.649 4.660 -0.000 0.000 0.272 251 W C 1.328 177.596 176.519 -0.419 0.000 1.116 251 W CA 0.827 57.980 57.345 -0.320 0.000 1.600 251 W CB -0.522 28.362 29.460 -0.961 0.000 1.086 251 W HN -0.106 nan 8.180 nan 0.000 0.584 252 Y N -0.298 120.212 120.300 0.349 0.000 2.607 252 Y HA 0.060 4.610 4.550 -0.000 0.000 0.276 252 Y C 1.882 177.847 175.900 0.108 0.000 1.117 252 Y CA 0.095 58.311 58.100 0.193 0.000 1.273 252 Y CB -0.973 37.587 38.460 0.167 0.000 1.282 252 Y HN -0.259 nan 8.280 nan 0.000 0.514 253 D N 0.727 121.250 120.400 0.205 0.000 2.218 253 D HA -0.098 4.541 4.640 -0.000 0.000 0.204 253 D C 1.302 177.632 176.300 0.049 0.000 0.976 253 D CA 1.237 55.293 54.000 0.094 0.000 0.853 253 D CB -0.060 40.754 40.800 0.023 0.000 0.939 253 D HN 0.354 nan 8.370 nan 0.000 0.481 254 K N 0.436 120.866 120.400 0.049 0.000 2.404 254 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 254 K C 1.117 177.741 176.600 0.040 0.000 1.023 254 K CA -0.127 56.178 56.287 0.031 0.000 1.094 254 K CB 0.608 33.135 32.500 0.044 0.000 0.841 254 K HN -0.044 nan 8.250 nan 0.000 0.523 255 G N 2.080 110.924 108.800 0.073 0.000 2.257 255 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.235 255 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.235 255 G C 0.086 175.004 174.900 0.031 0.000 1.225 255 G CA -0.000 45.140 45.100 0.067 0.000 0.878 255 G HN 0.317 nan 8.290 nan 0.000 0.505 256 E N 0.464 120.665 120.200 0.001 0.000 2.572 256 E HA 0.101 4.451 4.350 -0.000 0.000 0.220 256 E C 0.469 177.069 176.600 0.001 0.000 0.945 256 E CA -0.297 56.100 56.400 -0.004 0.000 1.070 256 E CB 0.658 30.344 29.700 -0.024 0.000 1.090 256 E HN 0.460 nan 8.360 nan 0.000 0.506 257 c N 0.000 118.604 118.600 0.007 0.000 2.653 257 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 257 c CA 0.000 56.337 56.329 0.013 0.000 1.963 257 c CB 0.000 42.516 42.510 0.010 0.000 2.134 257 c HN 0.000 nan 8.230 nan 0.000 0.568