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 3epe_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVVVTTIMES PYVMYKKNHE MFEGNDKYEG YCVDLASEIA KHIGIKYKIA DATA SEQUENCE IVPDGKYGAR DADTKIWNGM VGELVYGKAE IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLAKQTEIA YGTLDSGSTK 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 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.117 62.100 0.028 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 V N 3.403 123.355 119.914 0.065 0.000 2.488 2 V HA 0.266 4.386 4.120 -0.001 0.000 0.277 2 V C 0.587 176.723 176.094 0.070 0.000 1.046 2 V CA -0.488 61.848 62.300 0.059 0.000 0.986 2 V CB 1.295 33.156 31.823 0.064 0.000 0.989 2 V HN 0.744 nan 8.190 nan 0.000 0.475 3 V N 6.589 126.525 119.914 0.035 0.000 2.427 3 V HA 0.157 4.277 4.120 -0.001 0.000 0.268 3 V C 0.206 176.307 176.094 0.013 0.000 1.046 3 V CA -0.189 62.128 62.300 0.028 0.000 0.970 3 V CB 1.349 33.178 31.823 0.011 0.000 1.001 3 V HN 0.611 nan 8.190 nan 0.000 0.476 4 V N 4.798 124.728 119.914 0.028 0.000 2.333 4 V HA 0.237 4.356 4.120 -0.001 0.000 0.274 4 V C 0.585 176.648 176.094 -0.052 0.000 1.028 4 V CA -0.172 62.119 62.300 -0.015 0.000 0.851 4 V CB 1.514 33.344 31.823 0.012 0.000 1.000 4 V HN 0.938 nan 8.190 nan 0.000 0.456 5 T N 4.226 118.736 114.554 -0.074 0.000 2.869 5 T HA 0.492 4.841 4.350 -0.001 0.000 0.295 5 T C -0.042 174.580 174.700 -0.129 0.000 0.987 5 T CA 0.349 62.392 62.100 -0.095 0.000 1.109 5 T CB 0.950 69.768 68.868 -0.082 0.000 0.932 5 T HN 0.915 nan 8.240 nan 0.000 0.518 6 T N 3.434 117.888 114.554 -0.168 0.000 2.671 6 T HA 0.656 5.005 4.350 -0.001 0.000 0.300 6 T C -1.738 172.812 174.700 -0.250 0.000 1.238 6 T CA -0.688 61.288 62.100 -0.205 0.000 1.020 6 T CB 1.085 69.823 68.868 -0.217 0.000 1.503 6 T HN 0.660 nan 8.240 nan 0.000 0.497 7 I N 1.699 122.099 120.570 -0.283 0.000 2.647 7 I HA 0.493 4.662 4.170 -0.001 0.000 0.295 7 I C -0.534 175.426 176.117 -0.262 0.000 1.078 7 I CA -1.192 59.919 61.300 -0.315 0.000 1.048 7 I CB 1.886 39.583 38.000 -0.505 0.000 1.239 7 I HN 0.570 nan 8.210 nan 0.000 0.421 8 M N 5.676 125.136 119.600 -0.232 0.000 2.538 8 M HA 0.204 4.684 4.480 -0.001 0.000 0.327 8 M C -0.646 175.582 176.300 -0.119 0.000 1.545 8 M CA 0.485 55.666 55.300 -0.198 0.000 1.380 8 M CB -1.082 31.402 32.600 -0.194 0.000 1.657 8 M HN 0.399 nan 8.290 nan 0.000 0.459 9 E N 1.473 121.626 120.200 -0.079 0.000 2.287 9 E HA 0.373 4.723 4.350 -0.001 0.000 0.274 9 E C -1.218 175.390 176.600 0.014 0.000 0.896 9 E CA -0.190 56.227 56.400 0.029 0.000 0.788 9 E CB 1.389 31.149 29.700 0.101 0.000 1.244 9 E HN 0.448 nan 8.360 nan 0.000 0.408 10 S N 5.383 121.018 115.700 -0.107 0.000 2.548 10 S HA 0.301 4.771 4.470 -0.001 0.000 0.277 10 S C -1.944 172.071 174.600 -0.974 0.000 1.315 10 S CA -0.901 57.038 58.200 -0.434 0.000 1.050 10 S CB 0.974 64.008 63.200 -0.277 0.000 0.918 10 S HN 0.481 nan 8.310 nan 0.000 0.497 11 P HA 0.212 nan 4.420 nan 0.000 0.254 11 P C -0.148 176.616 177.300 -0.893 0.000 1.620 11 P CA -0.083 62.340 63.100 -1.129 0.000 1.050 11 P CB -0.099 30.873 31.700 -1.214 0.000 1.539 12 Y N -0.180 119.847 120.300 -0.455 0.000 2.153 12 Y HA 0.029 4.578 4.550 -0.001 0.000 0.289 12 Y C 1.359 177.063 175.900 -0.327 0.000 1.127 12 Y CA 0.896 58.838 58.100 -0.264 0.000 1.131 12 Y CB -0.218 38.168 38.460 -0.124 0.000 0.995 12 Y HN -0.255 nan 8.280 nan 0.000 0.505 13 V N 1.370 121.198 119.914 -0.143 0.000 2.612 13 V HA 0.368 4.487 4.120 -0.001 0.000 0.301 13 V C -0.657 175.313 176.094 -0.207 0.000 1.059 13 V CA -0.894 61.279 62.300 -0.212 0.000 0.886 13 V CB 1.646 33.324 31.823 -0.242 0.000 1.007 13 V HN 0.111 nan 8.190 nan 0.000 0.426 14 M N 3.301 122.794 119.600 -0.178 0.000 2.550 14 M HA 0.592 5.072 4.480 -0.001 0.000 0.292 14 M C -1.406 174.868 176.300 -0.043 0.000 1.221 14 M CA -0.819 54.403 55.300 -0.129 0.000 0.873 14 M CB 2.648 35.187 32.600 -0.101 0.000 1.727 14 M HN 0.443 nan 8.290 nan 0.000 0.459 15 Y N 2.115 122.389 120.300 -0.044 0.000 2.632 15 Y HA 0.089 4.639 4.550 -0.001 0.000 0.329 15 Y C 0.604 176.471 175.900 -0.055 0.000 1.174 15 Y CA 0.067 58.072 58.100 -0.159 0.000 1.469 15 Y CB 0.085 38.281 38.460 -0.439 0.000 1.242 15 Y HN 0.416 nan 8.280 nan 0.000 0.540 16 K N 3.233 123.702 120.400 0.115 0.000 2.559 16 K HA -0.110 4.209 4.320 -0.001 0.000 0.279 16 K C 0.496 177.199 176.600 0.172 0.000 0.967 16 K CA 0.032 56.349 56.287 0.049 0.000 1.000 16 K CB 0.396 32.758 32.500 -0.230 0.000 0.890 16 K HN 0.547 nan 8.250 nan 0.000 0.501 17 K N 2.865 123.352 120.400 0.144 0.000 2.511 17 K HA -0.237 4.083 4.320 -0.001 0.000 0.277 17 K C -0.392 176.321 176.600 0.188 0.000 1.025 17 K CA 0.979 57.359 56.287 0.154 0.000 1.112 17 K CB -0.201 32.372 32.500 0.121 0.000 0.859 17 K HN 0.716 nan 8.250 nan 0.000 0.485 18 N N 2.052 120.825 118.700 0.123 0.000 2.754 18 N HA -0.248 4.491 4.740 -0.001 0.000 0.248 18 N C 0.373 175.925 175.510 0.070 0.000 1.093 18 N CA 0.867 53.939 53.050 0.036 0.000 0.699 18 N CB -1.085 37.469 38.487 0.113 0.000 1.016 18 N HN 0.796 nan 8.380 nan 0.000 0.552 19 H N -0.908 118.211 119.070 0.083 0.000 2.492 19 H HA -0.094 4.462 4.556 -0.001 0.000 0.296 19 H C 1.463 176.834 175.328 0.071 0.000 1.095 19 H CA 1.623 57.717 56.048 0.076 0.000 1.281 19 H CB -0.079 29.559 29.762 -0.207 0.000 1.374 19 H HN 0.394 nan 8.280 nan 0.000 0.545 20 E N 0.673 120.578 120.200 -0.491 0.000 2.338 20 E HA -0.124 4.226 4.350 -0.001 0.000 0.197 20 E C 2.129 178.637 176.600 -0.152 0.000 1.007 20 E CA 1.362 57.558 56.400 -0.341 0.000 0.849 20 E CB -0.150 29.308 29.700 -0.403 0.000 0.774 20 E HN 0.907 nan 8.360 nan 0.000 0.506 21 M N -1.267 118.250 119.600 -0.140 0.000 2.541 21 M HA 0.207 4.686 4.480 -0.001 0.000 0.252 21 M C -0.316 175.785 176.300 -0.331 0.000 1.125 21 M CA 0.416 55.564 55.300 -0.254 0.000 1.091 21 M CB 0.342 32.730 32.600 -0.353 0.000 1.420 21 M HN -0.215 nan 8.290 nan 0.000 0.486 22 F N 1.809 121.719 119.950 -0.067 0.000 2.408 22 F HA 0.494 5.020 4.527 -0.001 0.000 0.325 22 F C 0.288 176.062 175.800 -0.043 0.000 1.082 22 F CA -0.686 57.288 58.000 -0.043 0.000 1.032 22 F CB 0.861 39.842 39.000 -0.032 0.000 1.259 22 F HN 0.044 nan 8.300 nan 0.000 0.503 23 E N 0.118 120.421 120.200 0.171 0.000 2.227 23 E HA 0.509 4.858 4.350 -0.001 0.000 0.268 23 E C 0.425 177.077 176.600 0.088 0.000 0.907 23 E CA -0.410 56.044 56.400 0.089 0.000 0.786 23 E CB 1.840 31.570 29.700 0.049 0.000 1.191 23 E HN 0.775 nan 8.360 nan 0.000 0.411 24 G N 3.158 112.003 108.800 0.076 0.000 2.634 24 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.309 24 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.309 24 G C 0.749 175.731 174.900 0.137 0.000 1.265 24 G CA 0.568 45.725 45.100 0.094 0.000 0.998 24 G HN 0.632 nan 8.290 nan 0.000 0.551 25 N N 1.682 120.451 118.700 0.116 0.000 2.205 25 N HA -0.052 4.688 4.740 -0.001 0.000 0.186 25 N C 1.533 177.136 175.510 0.155 0.000 1.015 25 N CA 1.633 54.789 53.050 0.177 0.000 0.862 25 N CB -0.338 38.150 38.487 0.001 0.000 0.986 25 N HN 0.593 nan 8.380 nan 0.000 0.429 26 D N 0.446 120.887 120.400 0.068 0.000 2.363 26 D HA -0.026 4.614 4.640 -0.001 0.000 0.226 26 D C 1.150 177.351 176.300 -0.165 0.000 1.020 26 D CA 0.368 54.375 54.000 0.011 0.000 0.892 26 D CB 0.115 40.992 40.800 0.128 0.000 0.900 26 D HN 0.376 nan 8.370 nan 0.000 0.531 27 K N -0.231 120.061 120.400 -0.180 0.000 2.296 27 K HA -0.041 4.279 4.320 -0.001 0.000 0.200 27 K C 0.121 176.459 176.600 -0.437 0.000 1.048 27 K CA 0.629 56.709 56.287 -0.346 0.000 0.966 27 K CB 0.264 32.452 32.500 -0.520 0.000 0.754 27 K HN 0.143 nan 8.250 nan 0.000 0.466 28 Y N 0.830 121.113 120.300 -0.029 0.000 2.528 28 Y HA 0.272 4.821 4.550 -0.001 0.000 0.335 28 Y C 0.012 175.855 175.900 -0.095 0.000 1.093 28 Y CA -1.332 56.727 58.100 -0.068 0.000 1.134 28 Y CB 1.392 39.794 38.460 -0.096 0.000 1.253 28 Y HN -0.016 nan 8.280 nan 0.000 0.478 29 E N 0.092 120.321 120.200 0.048 0.000 2.413 29 E HA 0.817 5.167 4.350 -0.001 0.000 0.277 29 E C -0.789 175.604 176.600 -0.346 0.000 0.958 29 E CA -1.194 55.184 56.400 -0.037 0.000 0.779 29 E CB 2.588 32.350 29.700 0.105 0.000 1.278 29 E HN 0.914 nan 8.360 nan 0.000 0.456 30 G N 0.142 108.484 108.800 -0.764 0.000 2.369 30 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.307 30 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.307 30 G C -0.609 173.514 174.900 -1.295 0.000 1.327 30 G CA -0.318 43.827 45.100 -1.593 0.000 0.963 30 G HN 0.619 nan 8.290 nan 0.000 0.590 31 Y N -0.171 119.273 120.300 -1.426 0.000 2.114 31 Y HA -0.144 4.406 4.550 -0.001 0.000 0.282 31 Y C 2.918 178.717 175.900 -0.167 0.000 1.165 31 Y CA 3.147 60.934 58.100 -0.521 0.000 1.148 31 Y CB -0.318 38.109 38.460 -0.056 0.000 0.972 31 Y HN 0.537 nan 8.280 nan 0.000 0.504 32 C N -1.186 118.153 119.300 0.065 0.000 2.464 32 C HA -0.029 4.431 4.460 -0.001 0.000 0.278 32 C C 2.720 177.633 174.990 -0.129 0.000 1.375 32 C CA 0.681 59.704 59.018 0.008 0.000 1.761 32 C CB -1.039 26.750 27.740 0.081 0.000 1.944 32 C HN 0.498 nan 8.230 nan 0.000 0.509 33 V N 1.262 121.090 119.914 -0.143 0.000 2.295 33 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 33 V C 2.098 178.164 176.094 -0.046 0.000 1.049 33 V CA 2.183 64.437 62.300 -0.076 0.000 1.024 33 V CB -0.639 31.154 31.823 -0.050 0.000 0.648 33 V HN 0.448 nan 8.190 nan 0.000 0.447 34 D N -0.131 120.232 120.400 -0.062 0.000 2.117 34 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 34 D C 1.955 178.181 176.300 -0.123 0.000 0.982 34 D CA 0.973 54.962 54.000 -0.019 0.000 0.828 34 D CB -0.295 40.559 40.800 0.091 0.000 0.967 34 D HN 0.320 nan 8.370 nan 0.000 0.464 35 L N 1.011 122.082 121.223 -0.252 0.000 2.046 35 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 35 L C 2.109 178.833 176.870 -0.245 0.000 1.077 35 L CA 1.727 56.390 54.840 -0.295 0.000 0.747 35 L CB -0.827 40.974 42.059 -0.430 0.000 0.896 35 L HN -0.024 nan 8.230 nan 0.000 0.432 36 A N -1.673 120.993 122.820 -0.256 0.000 1.902 36 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 36 A C 2.537 179.874 177.584 -0.412 0.000 1.181 36 A CA 2.007 53.812 52.037 -0.387 0.000 0.623 36 A CB -1.173 17.583 19.000 -0.406 0.000 0.818 36 A HN 0.535 nan 8.150 nan 0.000 0.443 37 S N -0.792 114.815 115.700 -0.155 0.000 2.368 37 S HA -0.176 4.294 4.470 -0.001 0.000 0.225 37 S C 1.985 176.558 174.600 -0.045 0.000 1.030 37 S CA 1.569 59.770 58.200 0.002 0.000 0.999 37 S CB -0.373 62.880 63.200 0.089 0.000 0.844 37 S HN 0.568 nan 8.310 nan 0.000 0.459 38 E N 0.837 121.000 120.200 -0.062 0.000 2.077 38 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 38 E C 2.130 178.740 176.600 0.016 0.000 0.989 38 E CA 1.145 57.529 56.400 -0.026 0.000 0.800 38 E CB -0.408 29.290 29.700 -0.003 0.000 0.746 38 E HN 0.596 nan 8.360 nan 0.000 0.452 39 I N 1.130 121.671 120.570 -0.049 0.000 2.142 39 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 39 I C 2.571 178.661 176.117 -0.045 0.000 1.078 39 I CA 1.063 62.341 61.300 -0.036 0.000 1.343 39 I CB -0.413 37.512 38.000 -0.125 0.000 1.046 39 I HN -0.002 nan 8.210 nan 0.000 0.405 40 A N 0.680 123.413 122.820 -0.144 0.000 1.940 40 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 40 A C 2.376 179.961 177.584 0.002 0.000 1.176 40 A CA 2.106 54.096 52.037 -0.079 0.000 0.631 40 A CB -0.585 18.365 19.000 -0.083 0.000 0.814 40 A HN 0.392 nan 8.150 nan 0.000 0.446 41 K N -1.533 118.852 120.400 -0.024 0.000 2.057 41 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 41 K C 1.984 178.525 176.600 -0.098 0.000 1.050 41 K CA 1.388 57.633 56.287 -0.070 0.000 0.935 41 K CB -0.262 32.155 32.500 -0.139 0.000 0.715 41 K HN 0.621 nan 8.250 nan 0.000 0.439 42 H N 0.373 119.435 119.070 -0.014 0.000 2.395 42 H HA -0.058 4.498 4.556 -0.001 0.000 0.299 42 H C 2.025 177.346 175.328 -0.011 0.000 1.070 42 H CA 1.707 57.747 56.048 -0.013 0.000 1.356 42 H CB 0.142 29.893 29.762 -0.019 0.000 1.401 42 H HN 0.428 nan 8.280 nan 0.000 0.524 43 I N -3.246 117.384 120.570 0.100 0.000 3.860 43 I HA 0.336 4.505 4.170 -0.001 0.000 0.319 43 I C 0.972 177.110 176.117 0.035 0.000 1.279 43 I CA 0.523 61.854 61.300 0.052 0.000 1.220 43 I CB 0.504 38.519 38.000 0.024 0.000 1.027 43 I HN 0.106 nan 8.210 nan 0.000 0.428 44 G N 3.638 112.458 108.800 0.034 0.000 2.324 44 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.292 44 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.292 44 G C -0.200 174.723 174.900 0.038 0.000 1.079 44 G CA 0.511 45.630 45.100 0.031 0.000 1.026 44 G HN 0.798 nan 8.290 nan 0.000 0.506 45 I N -3.501 117.102 120.570 0.055 0.000 2.740 45 I HA 0.811 4.980 4.170 -0.001 0.000 0.303 45 I C 0.028 176.230 176.117 0.142 0.000 1.044 45 I CA -1.625 59.721 61.300 0.076 0.000 1.064 45 I CB 1.763 39.800 38.000 0.062 0.000 1.249 45 I HN -0.052 nan 8.210 nan 0.000 0.433 46 K N 3.390 123.861 120.400 0.118 0.000 2.118 46 K HA 0.509 4.829 4.320 -0.001 0.000 0.267 46 K C -1.491 175.216 176.600 0.178 0.000 0.991 46 K CA -0.517 55.838 56.287 0.114 0.000 0.916 46 K CB 1.384 33.902 32.500 0.029 0.000 1.041 46 K HN 0.686 nan 8.250 nan 0.000 0.455 47 Y N -1.062 119.236 120.300 -0.004 0.000 2.588 47 Y HA 0.506 5.056 4.550 -0.001 0.000 0.343 47 Y C -1.287 174.613 175.900 -0.001 0.000 1.065 47 Y CA -1.391 56.704 58.100 -0.009 0.000 1.038 47 Y CB 1.317 39.764 38.460 -0.021 0.000 1.297 47 Y HN 0.347 nan 8.280 nan 0.000 0.467 48 K N 3.551 123.987 120.400 0.060 0.000 2.463 48 K HA 0.544 4.864 4.320 -0.001 0.000 0.255 48 K C -1.511 175.134 176.600 0.075 0.000 0.942 48 K CA -0.600 55.688 56.287 0.001 0.000 0.814 48 K CB 1.210 33.712 32.500 0.003 0.000 1.122 48 K HN 0.900 nan 8.250 nan 0.000 0.425 49 I N 3.293 123.906 120.570 0.071 0.000 2.533 49 I HA 0.109 4.278 4.170 -0.001 0.000 0.284 49 I C 0.006 176.099 176.117 -0.039 0.000 1.109 49 I CA 0.111 61.414 61.300 0.005 0.000 1.412 49 I CB 1.196 39.146 38.000 -0.084 0.000 1.396 49 I HN 0.662 nan 8.210 nan 0.000 0.543 50 A N 8.186 130.960 122.820 -0.076 0.000 2.375 50 A HA 0.560 4.880 4.320 -0.001 0.000 0.291 50 A C -0.430 177.084 177.584 -0.116 0.000 1.160 50 A CA -0.640 51.361 52.037 -0.060 0.000 0.747 50 A CB 0.548 19.535 19.000 -0.022 0.000 1.170 50 A HN 0.487 nan 8.150 nan 0.000 0.458 51 I N 2.619 123.107 120.570 -0.136 0.000 2.618 51 I HA 0.004 4.174 4.170 -0.001 0.000 0.284 51 I C 1.045 177.101 176.117 -0.101 0.000 1.146 51 I CA 0.128 61.330 61.300 -0.164 0.000 1.425 51 I CB 0.978 38.883 38.000 -0.158 0.000 1.383 51 I HN 0.417 nan 8.210 nan 0.000 0.562 52 V N 10.421 130.263 119.914 -0.120 0.000 2.506 52 V HA -0.025 4.094 4.120 -0.001 0.000 0.296 52 V C -1.098 174.963 176.094 -0.056 0.000 1.004 52 V CA -0.503 61.746 62.300 -0.085 0.000 1.150 52 V CB 0.575 32.332 31.823 -0.111 0.000 0.911 52 V HN 0.663 nan 8.190 nan 0.000 0.476 53 P HA -0.156 nan 4.420 nan 0.000 0.216 53 P C 1.018 178.313 177.300 -0.007 0.000 1.153 53 P CA 1.744 64.838 63.100 -0.009 0.000 0.858 53 P CB 0.068 31.770 31.700 0.003 0.000 0.789 54 D N -2.032 118.364 120.400 -0.006 0.000 2.355 54 D HA 0.066 4.705 4.640 -0.001 0.000 0.218 54 D C 1.327 177.622 176.300 -0.009 0.000 1.004 54 D CA 0.767 54.769 54.000 0.002 0.000 0.880 54 D CB -1.075 39.736 40.800 0.017 0.000 0.911 54 D HN 0.215 nan 8.370 nan 0.000 0.528 55 G N 0.161 108.936 108.800 -0.041 0.000 2.160 55 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.251 55 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.251 55 G C 0.003 174.852 174.900 -0.085 0.000 1.008 55 G CA 0.391 45.448 45.100 -0.070 0.000 0.724 55 G HN 0.502 nan 8.290 nan 0.000 0.514 56 K N -1.444 118.914 120.400 -0.069 0.000 2.208 56 K HA 0.600 4.920 4.320 -0.001 0.000 0.247 56 K C 0.710 177.256 176.600 -0.091 0.000 0.953 56 K CA -1.062 55.215 56.287 -0.016 0.000 0.837 56 K CB 1.189 33.729 32.500 0.067 0.000 1.131 56 K HN 0.016 nan 8.250 nan 0.000 0.431 57 Y N 0.689 121.014 120.300 0.041 0.000 2.130 57 Y HA 0.005 4.554 4.550 -0.001 0.000 0.287 57 Y C 1.206 177.155 175.900 0.082 0.000 1.124 57 Y CA 1.338 59.460 58.100 0.037 0.000 1.118 57 Y CB 0.364 38.843 38.460 0.032 0.000 0.994 57 Y HN 0.790 nan 8.280 nan 0.000 0.497 58 G N -0.921 108.055 108.800 0.293 0.000 2.196 58 G HA2 0.480 4.440 3.960 -0.001 0.000 0.215 58 G HA3 0.480 4.440 3.960 -0.001 0.000 0.215 58 G C -1.777 173.347 174.900 0.374 0.000 1.640 58 G CA -0.485 44.800 45.100 0.308 0.000 0.946 58 G HN 0.438 nan 8.290 nan 0.000 0.710 59 A N 2.348 125.350 122.820 0.303 0.000 2.556 59 A HA 0.939 5.259 4.320 -0.001 0.000 0.294 59 A C -0.202 177.246 177.584 -0.226 0.000 1.091 59 A CA -0.828 51.275 52.037 0.110 0.000 0.704 59 A CB 1.816 20.835 19.000 0.031 0.000 1.300 59 A HN 1.043 nan 8.150 nan 0.000 0.406 60 R N 1.458 121.511 120.500 -0.745 0.000 2.229 60 R HA 0.209 4.549 4.340 -0.001 0.000 0.328 60 R C -0.947 175.081 176.300 -0.454 0.000 1.009 60 R CA -0.479 55.015 56.100 -1.011 0.000 0.864 60 R CB 0.605 29.965 30.300 -1.566 0.000 1.085 60 R HN 0.837 nan 8.270 nan 0.000 0.453 61 D N 3.500 123.719 120.400 -0.302 0.000 2.450 61 D HA -0.028 4.611 4.640 -0.001 0.000 0.247 61 D C 0.733 176.937 176.300 -0.160 0.000 1.162 61 D CA 0.294 54.193 54.000 -0.169 0.000 0.879 61 D CB 1.461 42.197 40.800 -0.107 0.000 1.163 61 D HN 0.705 nan 8.370 nan 0.000 0.472 62 A N 3.983 126.734 122.820 -0.114 0.000 1.972 62 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 62 A C 1.722 179.268 177.584 -0.063 0.000 1.169 62 A CA 1.751 53.735 52.037 -0.088 0.000 0.635 62 A CB -0.081 18.886 19.000 -0.056 0.000 0.810 62 A HN 0.699 nan 8.150 nan 0.000 0.446 63 D N -2.000 118.367 120.400 -0.054 0.000 2.232 63 D HA -0.075 4.565 4.640 -0.001 0.000 0.220 63 D C 1.988 178.266 176.300 -0.037 0.000 0.982 63 D CA 1.883 55.861 54.000 -0.037 0.000 0.892 63 D CB -0.330 40.454 40.800 -0.028 0.000 1.040 63 D HN 0.168 nan 8.370 nan 0.000 0.463 64 T N -1.055 113.473 114.554 -0.043 0.000 3.023 64 T HA 0.005 4.354 4.350 -0.001 0.000 0.266 64 T C 0.402 175.080 174.700 -0.036 0.000 1.093 64 T CA 0.913 62.992 62.100 -0.035 0.000 1.129 64 T CB -0.166 68.681 68.868 -0.034 0.000 0.899 64 T HN 0.156 nan 8.240 nan 0.000 0.491 65 K N -0.080 120.276 120.400 -0.073 0.000 3.446 65 K HA -0.138 4.182 4.320 -0.001 0.000 0.312 65 K C -0.181 176.358 176.600 -0.102 0.000 1.329 65 K CA 0.475 56.700 56.287 -0.102 0.000 0.935 65 K CB -2.513 29.964 32.500 -0.038 0.000 1.281 65 K HN 0.461 nan 8.250 nan 0.000 0.457 66 I N 0.786 121.319 120.570 -0.061 0.000 2.365 66 I HA 0.159 4.328 4.170 -0.001 0.000 0.291 66 I C 0.653 176.794 176.117 0.040 0.000 1.004 66 I CA -0.609 60.740 61.300 0.081 0.000 1.311 66 I CB 0.404 38.422 38.000 0.030 0.000 1.401 66 I HN -0.032 nan 8.210 nan 0.000 0.491 67 W N 6.515 127.987 121.300 0.287 0.000 2.266 67 W HA 0.150 4.810 4.660 -0.001 0.000 0.317 67 W C 0.550 177.201 176.519 0.220 0.000 1.310 67 W CA -0.168 57.298 57.345 0.202 0.000 1.207 67 W CB 0.296 29.822 29.460 0.110 0.000 1.199 67 W HN 0.524 nan 8.180 nan 0.000 0.544 68 N N 1.956 120.858 118.700 0.336 0.000 2.604 68 N HA 0.771 5.511 4.740 -0.001 0.000 0.297 68 N C 0.625 176.269 175.510 0.224 0.000 1.266 68 N CA 0.068 53.254 53.050 0.226 0.000 0.961 68 N CB -0.042 38.518 38.487 0.122 0.000 1.166 68 N HN 0.679 nan 8.380 nan 0.000 0.601 69 G N -0.801 108.080 108.800 0.134 0.000 2.641 69 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.254 69 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.254 69 G C 0.674 175.611 174.900 0.061 0.000 1.315 69 G CA 0.510 45.659 45.100 0.082 0.000 0.907 69 G HN 0.672 nan 8.290 nan 0.000 0.572 70 M N -0.574 119.030 119.600 0.007 0.000 2.149 70 M HA -0.122 4.357 4.480 -0.001 0.000 0.261 70 M C 2.797 179.081 176.300 -0.026 0.000 1.064 70 M CA 2.107 57.390 55.300 -0.029 0.000 1.102 70 M CB -0.589 31.970 32.600 -0.069 0.000 1.369 70 M HN 0.402 nan 8.290 nan 0.000 0.408 71 V N 0.299 120.218 119.914 0.008 0.000 2.287 71 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 71 V C 2.599 178.638 176.094 -0.092 0.000 1.053 71 V CA 2.255 64.497 62.300 -0.096 0.000 1.027 71 V CB -1.789 29.987 31.823 -0.079 0.000 0.646 71 V HN 0.636 nan 8.190 nan 0.000 0.447 72 G N -0.298 108.576 108.800 0.123 0.000 2.446 72 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 72 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 72 G C 1.446 176.456 174.900 0.183 0.000 1.168 72 G CA 0.832 46.087 45.100 0.257 0.000 0.771 72 G HN 0.497 nan 8.290 nan 0.000 0.551 73 E N 0.455 120.712 120.200 0.095 0.000 2.118 73 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 73 E C 2.676 179.270 176.600 -0.010 0.000 0.992 73 E CA 0.652 57.084 56.400 0.054 0.000 0.804 73 E CB -0.347 29.358 29.700 0.008 0.000 0.741 73 E HN 0.485 nan 8.360 nan 0.000 0.458 74 L N 0.099 121.267 121.223 -0.092 0.000 2.044 74 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 74 L C 2.588 179.332 176.870 -0.210 0.000 1.075 74 L CA 0.585 55.332 54.840 -0.154 0.000 0.747 74 L CB -0.556 41.373 42.059 -0.217 0.000 0.903 74 L HN -0.041 nan 8.230 nan 0.000 0.435 75 V N -0.831 118.879 119.914 -0.339 0.000 2.324 75 V HA -0.308 3.812 4.120 -0.001 0.000 0.250 75 V C 1.777 177.551 176.094 -0.533 0.000 1.060 75 V CA 1.878 63.849 62.300 -0.548 0.000 1.042 75 V CB -0.685 30.632 31.823 -0.844 0.000 0.650 75 V HN 0.388 nan 8.190 nan 0.000 0.450 76 Y N -0.034 120.255 120.300 -0.017 0.000 2.468 76 Y HA 0.492 5.041 4.550 -0.001 0.000 0.268 76 Y C 1.769 177.663 175.900 -0.010 0.000 1.177 76 Y CA 0.148 58.248 58.100 0.002 0.000 1.265 76 Y CB -0.077 38.398 38.460 0.024 0.000 1.103 76 Y HN 0.290 nan 8.280 nan 0.000 0.522 77 G N 0.283 109.108 108.800 0.041 0.000 2.137 77 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.237 77 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.237 77 G C 1.151 176.069 174.900 0.029 0.000 1.002 77 G CA 0.307 45.418 45.100 0.017 0.000 0.702 77 G HN 0.233 nan 8.290 nan 0.000 0.515 78 K N -0.382 120.044 120.400 0.043 0.000 2.400 78 K HA 0.563 4.883 4.320 -0.001 0.000 0.194 78 K C 1.064 177.670 176.600 0.009 0.000 1.033 78 K CA 1.121 57.428 56.287 0.034 0.000 1.021 78 K CB 0.553 33.084 32.500 0.052 0.000 0.808 78 K HN 1.224 nan 8.250 nan 0.000 0.505 79 A N 0.434 123.248 122.820 -0.010 0.000 2.572 79 A HA 0.530 4.849 4.320 -0.001 0.000 0.295 79 A C -0.437 177.121 177.584 -0.043 0.000 1.072 79 A CA -0.517 51.505 52.037 -0.026 0.000 0.691 79 A CB 1.238 20.215 19.000 -0.039 0.000 1.291 79 A HN -0.064 nan 8.150 nan 0.000 0.404 80 E N -0.122 120.053 120.200 -0.041 0.000 2.431 80 E HA 0.376 4.725 4.350 -0.001 0.000 0.200 80 E C -0.100 176.457 176.600 -0.072 0.000 0.995 80 E CA 0.569 56.939 56.400 -0.050 0.000 0.915 80 E CB 0.876 30.559 29.700 -0.029 0.000 0.930 80 E HN 0.550 nan 8.360 nan 0.000 0.496 81 I N -0.422 120.101 120.570 -0.077 0.000 2.841 81 I HA 0.542 4.712 4.170 -0.001 0.000 0.298 81 I C -1.845 174.210 176.117 -0.104 0.000 1.304 81 I CA -1.192 60.048 61.300 -0.099 0.000 1.019 81 I CB 1.731 39.674 38.000 -0.095 0.000 1.282 81 I HN -0.106 nan 8.210 nan 0.000 0.432 82 A N 7.976 130.726 122.820 -0.118 0.000 2.273 82 A HA 0.770 5.090 4.320 -0.001 0.000 0.315 82 A C -0.968 176.569 177.584 -0.077 0.000 1.256 82 A CA -0.381 51.595 52.037 -0.102 0.000 0.851 82 A CB 0.426 19.362 19.000 -0.107 0.000 1.172 82 A HN 0.574 nan 8.150 nan 0.000 0.508 83 I N 2.702 123.213 120.570 -0.098 0.000 2.428 83 I HA 0.597 4.766 4.170 -0.001 0.000 0.279 83 I C 0.263 176.326 176.117 -0.091 0.000 1.040 83 I CA 0.145 61.377 61.300 -0.113 0.000 1.171 83 I CB 1.158 39.044 38.000 -0.189 0.000 1.312 83 I HN 0.758 nan 8.210 nan 0.000 0.470 84 A N 7.205 130.021 122.820 -0.007 0.000 2.586 84 A HA 0.722 5.041 4.320 -0.001 0.000 0.290 84 A C -2.801 174.758 177.584 -0.042 0.000 1.086 84 A CA -1.062 50.940 52.037 -0.058 0.000 0.665 84 A CB 1.328 20.255 19.000 -0.123 0.000 1.279 84 A HN 0.318 nan 8.150 nan 0.000 0.423 85 P HA 0.244 nan 4.420 nan 0.000 0.235 85 P C -0.795 176.002 177.300 -0.837 0.000 1.765 85 P CA 0.269 62.629 63.100 -1.233 0.000 1.034 85 P CB -0.437 30.189 31.700 -1.790 0.000 1.984 86 L N 2.286 123.350 121.223 -0.266 0.000 2.265 86 L HA 0.330 4.670 4.340 -0.001 0.000 0.289 86 L C 0.098 177.064 176.870 0.160 0.000 1.033 86 L CA 0.016 54.906 54.840 0.084 0.000 0.814 86 L CB 0.898 43.111 42.059 0.257 0.000 1.203 86 L HN -0.045 nan 8.230 nan 0.000 0.423 87 T N 6.325 120.943 114.554 0.107 0.000 2.870 87 T HA 0.311 4.661 4.350 -0.001 0.000 0.300 87 T C 0.549 175.085 174.700 -0.273 0.000 0.989 87 T CA 0.062 62.179 62.100 0.028 0.000 1.139 87 T CB -0.022 68.841 68.868 -0.009 0.000 0.920 87 T HN 0.398 nan 8.240 nan 0.000 0.537 88 I N 4.553 124.797 120.570 -0.543 0.000 2.505 88 I HA 0.200 4.369 4.170 -0.001 0.000 0.287 88 I C 1.122 176.932 176.117 -0.512 0.000 1.104 88 I CA -0.032 60.654 61.300 -1.022 0.000 1.387 88 I CB 0.006 37.531 38.000 -0.791 0.000 1.404 88 I HN 0.702 nan 8.210 nan 0.000 0.528 89 T N 2.701 117.014 114.554 -0.401 0.000 2.906 89 T HA 0.356 4.706 4.350 -0.001 0.000 0.295 89 T C 0.616 175.279 174.700 -0.061 0.000 1.075 89 T CA -0.904 61.108 62.100 -0.147 0.000 1.005 89 T CB 1.867 70.711 68.868 -0.039 0.000 1.136 89 T HN 0.499 nan 8.240 nan 0.000 0.498 90 L N 2.239 123.447 121.223 -0.026 0.000 1.989 90 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 90 L C 2.698 179.604 176.870 0.061 0.000 1.071 90 L CA 2.514 57.360 54.840 0.010 0.000 0.749 90 L CB -0.587 41.473 42.059 0.001 0.000 0.890 90 L HN 0.771 nan 8.230 nan 0.000 0.431 91 V N -2.378 117.596 119.914 0.100 0.000 2.407 91 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 91 V C 2.506 178.722 176.094 0.204 0.000 1.055 91 V CA 1.882 64.298 62.300 0.194 0.000 1.049 91 V CB -1.022 30.955 31.823 0.257 0.000 0.662 91 V HN 0.462 nan 8.190 nan 0.000 0.455 92 R N 0.268 120.859 120.500 0.151 0.000 2.073 92 R HA -0.069 4.271 4.340 -0.001 0.000 0.229 92 R C 2.402 178.754 176.300 0.086 0.000 1.120 92 R CA 1.507 57.635 56.100 0.046 0.000 0.967 92 R CB -0.396 30.057 30.300 0.255 0.000 0.862 92 R HN 0.555 nan 8.270 nan 0.000 0.436 93 E N 1.235 121.546 120.200 0.185 0.000 2.267 93 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 93 E C 1.212 177.838 176.600 0.043 0.000 0.998 93 E CA 1.229 57.725 56.400 0.159 0.000 0.830 93 E CB 0.099 29.868 29.700 0.115 0.000 0.751 93 E HN 0.329 nan 8.360 nan 0.000 0.491 94 E N -0.992 119.225 120.200 0.027 0.000 2.274 94 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 94 E C 1.676 178.251 176.600 -0.042 0.000 0.996 94 E CA 1.159 57.567 56.400 0.014 0.000 0.840 94 E CB 0.368 30.104 29.700 0.061 0.000 0.772 94 E HN 0.365 nan 8.360 nan 0.000 0.491 95 V N -1.857 117.972 119.914 -0.141 0.000 3.539 95 V HA 0.282 4.401 4.120 -0.001 0.000 0.262 95 V C 0.679 176.586 176.094 -0.311 0.000 1.381 95 V CA -0.331 61.813 62.300 -0.261 0.000 1.060 95 V CB -0.129 31.404 31.823 -0.484 0.000 0.842 95 V HN 0.122 nan 8.190 nan 0.000 0.445 96 I N -2.701 117.692 120.570 -0.296 0.000 3.264 96 I HA 0.749 4.918 4.170 -0.001 0.000 0.315 96 I C -1.611 174.353 176.117 -0.255 0.000 1.154 96 I CA -0.818 60.287 61.300 -0.324 0.000 0.962 96 I CB 2.255 39.971 38.000 -0.473 0.000 1.265 96 I HN -0.176 nan 8.210 nan 0.000 0.463 97 D N 1.492 121.722 120.400 -0.283 0.000 2.228 97 D HA 0.577 5.216 4.640 -0.001 0.000 0.247 97 D C -1.384 174.733 176.300 -0.305 0.000 0.995 97 D CA 0.191 54.089 54.000 -0.170 0.000 0.903 97 D CB 2.162 42.902 40.800 -0.099 0.000 1.205 97 D HN 0.322 nan 8.370 nan 0.000 0.459 98 F N 0.308 120.239 119.950 -0.031 0.000 2.532 98 F HA 0.217 4.744 4.527 -0.001 0.000 0.321 98 F C 1.040 176.846 175.800 0.009 0.000 1.089 98 F CA -0.876 57.121 58.000 -0.004 0.000 0.926 98 F CB 1.605 40.603 39.000 -0.003 0.000 1.168 98 F HN 0.139 nan 8.300 nan 0.000 0.459 99 S N 2.313 118.149 115.700 0.228 0.000 2.580 99 S HA 0.253 4.722 4.470 -0.001 0.000 0.266 99 S C 0.060 174.759 174.600 0.165 0.000 1.354 99 S CA -1.011 57.287 58.200 0.163 0.000 1.008 99 S CB 0.467 63.764 63.200 0.162 0.000 0.898 99 S HN 0.412 nan 8.310 nan 0.000 0.555 100 K N 1.337 121.799 120.400 0.103 0.000 2.455 100 K HA 0.179 4.498 4.320 -0.001 0.000 0.269 100 K C -2.493 174.159 176.600 0.088 0.000 0.972 100 K CA -1.405 54.922 56.287 0.067 0.000 0.938 100 K CB -0.818 31.707 32.500 0.042 0.000 0.931 100 K HN 0.483 nan 8.250 nan 0.000 0.507 101 P HA -0.011 nan 4.420 nan 0.000 0.267 101 P C 0.256 177.586 177.300 0.049 0.000 1.205 101 P CA 0.071 63.143 63.100 -0.046 0.000 0.765 101 P CB 0.069 31.684 31.700 -0.142 0.000 0.828 102 F N 1.431 121.441 119.950 0.100 0.000 2.754 102 F HA 0.455 4.981 4.527 -0.001 0.000 0.297 102 F C 0.474 176.351 175.800 0.128 0.000 1.122 102 F CA -0.008 58.073 58.000 0.135 0.000 1.400 102 F CB 0.098 39.219 39.000 0.201 0.000 1.117 102 F HN 0.109 nan 8.300 nan 0.000 0.587 103 M N 0.455 119.868 119.600 -0.313 0.000 2.413 103 M HA 0.458 4.938 4.480 -0.001 0.000 0.287 103 M C -1.470 174.571 176.300 -0.432 0.000 1.186 103 M CA -0.368 54.761 55.300 -0.285 0.000 0.927 103 M CB 2.177 34.624 32.600 -0.256 0.000 1.715 103 M HN -0.109 nan 8.290 nan 0.000 0.478 104 S N 5.156 120.657 115.700 -0.332 0.000 2.509 104 S HA 0.899 5.368 4.470 -0.001 0.000 0.297 104 S C -1.094 173.287 174.600 -0.366 0.000 1.118 104 S CA -0.800 57.202 58.200 -0.330 0.000 1.074 104 S CB 1.467 64.543 63.200 -0.207 0.000 1.038 104 S HN 0.589 nan 8.310 nan 0.000 0.498 105 L N -0.473 120.520 121.223 -0.383 0.000 2.933 105 L HA 1.022 5.362 4.340 -0.001 0.000 0.271 105 L C -0.552 176.150 176.870 -0.281 0.000 1.071 105 L CA -0.724 53.910 54.840 -0.343 0.000 0.938 105 L CB 1.000 42.770 42.059 -0.481 0.000 1.534 105 L HN 0.788 nan 8.230 nan 0.000 0.396 106 G N -0.041 108.620 108.800 -0.233 0.000 2.677 106 G HA2 0.606 4.566 3.960 -0.001 0.000 0.291 106 G HA3 0.606 4.566 3.960 -0.001 0.000 0.291 106 G C -1.192 173.565 174.900 -0.239 0.000 1.435 106 G CA -0.838 44.116 45.100 -0.243 0.000 0.826 106 G HN 0.667 nan 8.290 nan 0.000 0.491 107 I N 1.461 121.825 120.570 -0.343 0.000 2.752 107 I HA 0.315 4.485 4.170 -0.001 0.000 0.287 107 I C 0.988 176.972 176.117 -0.223 0.000 1.188 107 I CA 0.514 61.618 61.300 -0.328 0.000 1.427 107 I CB 1.064 38.717 38.000 -0.579 0.000 1.365 107 I HN 0.624 nan 8.210 nan 0.000 0.585 108 S N 5.952 121.574 115.700 -0.130 0.000 2.720 108 S HA 0.732 5.202 4.470 -0.001 0.000 0.287 108 S C -0.815 173.761 174.600 -0.041 0.000 1.168 108 S CA -0.970 57.189 58.200 -0.068 0.000 0.832 108 S CB 1.699 64.883 63.200 -0.026 0.000 1.166 108 S HN 0.395 nan 8.310 nan 0.000 0.493 109 I N 1.400 121.959 120.570 -0.017 0.000 2.406 109 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 109 I C -0.383 175.751 176.117 0.028 0.000 0.999 109 I CA -0.523 60.768 61.300 -0.014 0.000 1.124 109 I CB 1.820 39.800 38.000 -0.033 0.000 1.289 109 I HN 0.647 nan 8.210 nan 0.000 0.441 110 M N 8.273 127.912 119.600 0.065 0.000 2.238 110 M HA 0.626 5.106 4.480 -0.001 0.000 0.350 110 M C -1.075 175.276 176.300 0.084 0.000 1.138 110 M CA -0.546 54.819 55.300 0.108 0.000 1.040 110 M CB 1.307 34.027 32.600 0.200 0.000 1.639 110 M HN 0.625 nan 8.290 nan 0.000 0.451 111 I N 1.109 121.720 120.570 0.068 0.000 2.846 111 I HA 0.635 4.804 4.170 -0.001 0.000 0.307 111 I C -0.902 175.256 176.117 0.069 0.000 1.053 111 I CA -1.189 60.145 61.300 0.057 0.000 1.050 111 I CB 1.722 39.740 38.000 0.031 0.000 1.239 111 I HN 0.604 nan 8.210 nan 0.000 0.439 112 K N 3.238 123.681 120.400 0.071 0.000 2.368 112 K HA 0.207 4.527 4.320 -0.001 0.000 0.282 112 K C -0.421 176.206 176.600 0.047 0.000 1.035 112 K CA 0.029 56.354 56.287 0.063 0.000 0.973 112 K CB 0.585 33.127 32.500 0.069 0.000 0.957 112 K HN 0.573 nan 8.250 nan 0.000 0.474 113 K N 2.559 122.983 120.400 0.040 0.000 2.511 113 K HA 0.013 4.332 4.320 -0.001 0.000 0.280 113 K C 0.805 177.421 176.600 0.028 0.000 1.008 113 K CA 1.233 57.539 56.287 0.032 0.000 1.050 113 K CB 0.145 32.662 32.500 0.028 0.000 0.889 113 K HN 0.939 nan 8.250 nan 0.000 0.484 114 G N 2.196 111.010 108.800 0.024 0.000 2.213 114 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 114 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 114 G C 0.227 175.139 174.900 0.020 0.000 0.991 114 G CA 0.065 45.177 45.100 0.020 0.000 0.629 114 G HN 0.587 nan 8.290 nan 0.000 0.517 115 T N 4.036 118.604 114.554 0.023 0.000 2.867 115 T HA 0.423 4.773 4.350 -0.001 0.000 0.297 115 T C -1.527 173.180 174.700 0.011 0.000 0.989 115 T CA 0.386 62.498 62.100 0.021 0.000 1.159 115 T CB 1.449 70.332 68.868 0.025 0.000 0.928 115 T HN 0.246 nan 8.240 nan 0.000 0.538 116 P HA 0.285 nan 4.420 nan 0.000 0.226 116 P C -0.881 176.414 177.300 -0.007 0.000 1.783 116 P CA -0.070 63.031 63.100 0.001 0.000 0.980 116 P CB -0.263 31.439 31.700 0.002 0.000 1.967 117 I N 2.054 122.618 120.570 -0.010 0.000 2.607 117 I HA 0.161 4.330 4.170 -0.001 0.000 0.290 117 I C 1.048 177.154 176.117 -0.018 0.000 1.129 117 I CA -0.594 60.691 61.300 -0.024 0.000 1.042 117 I CB 2.526 40.502 38.000 -0.041 0.000 1.242 117 I HN 0.186 nan 8.210 nan 0.000 0.421 118 E N 3.430 123.619 120.200 -0.019 0.000 2.641 118 E HA 0.223 4.573 4.350 -0.001 0.000 0.224 118 E C -0.142 176.452 176.600 -0.010 0.000 0.951 118 E CA -0.126 56.268 56.400 -0.010 0.000 1.102 118 E CB 0.997 30.695 29.700 -0.005 0.000 1.091 118 E HN 0.511 nan 8.360 nan 0.000 0.507 119 S N -1.105 114.584 115.700 -0.018 0.000 2.611 119 S HA 0.624 5.093 4.470 -0.001 0.000 0.268 119 S C 0.711 175.301 174.600 -0.016 0.000 1.156 119 S CA -0.377 57.820 58.200 -0.004 0.000 0.817 119 S CB 1.073 64.277 63.200 0.006 0.000 1.122 119 S HN 0.083 nan 8.310 nan 0.000 0.466 120 A N 0.734 123.578 122.820 0.039 0.000 1.902 120 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 120 A C 1.934 179.531 177.584 0.021 0.000 1.181 120 A CA 1.887 53.965 52.037 0.068 0.000 0.623 120 A CB -1.237 17.954 19.000 0.319 0.000 0.818 120 A HN 0.979 nan 8.150 nan 0.000 0.443 121 E N -0.163 120.054 120.200 0.027 0.000 2.085 121 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 121 E C 1.241 177.823 176.600 -0.029 0.000 0.994 121 E CA 1.505 57.903 56.400 -0.003 0.000 0.801 121 E CB -0.154 29.541 29.700 -0.008 0.000 0.743 121 E HN 0.531 nan 8.360 nan 0.000 0.453 122 D N 0.332 120.708 120.400 -0.040 0.000 2.117 122 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 122 D C 2.055 178.301 176.300 -0.089 0.000 0.987 122 D CA 0.824 54.793 54.000 -0.052 0.000 0.829 122 D CB -0.164 40.608 40.800 -0.046 0.000 0.961 122 D HN 0.266 nan 8.370 nan 0.000 0.460 123 L N 0.362 121.486 121.223 -0.165 0.000 2.056 123 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 123 L C 2.444 179.181 176.870 -0.222 0.000 1.078 123 L CA 1.097 55.746 54.840 -0.318 0.000 0.749 123 L CB -0.354 41.271 42.059 -0.723 0.000 0.901 123 L HN -0.025 nan 8.230 nan 0.000 0.433 124 A N -0.455 122.284 122.820 -0.135 0.000 2.015 124 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 124 A C 2.156 179.747 177.584 0.011 0.000 1.163 124 A CA 1.247 53.288 52.037 0.006 0.000 0.646 124 A CB -0.262 18.774 19.000 0.060 0.000 0.806 124 A HN 0.270 nan 8.150 nan 0.000 0.448 125 K N -0.679 119.711 120.400 -0.016 0.000 2.487 125 K HA 0.018 4.337 4.320 -0.001 0.000 0.192 125 K C 0.017 176.607 176.600 -0.017 0.000 1.027 125 K CA 0.440 56.720 56.287 -0.011 0.000 1.054 125 K CB 0.068 32.560 32.500 -0.014 0.000 0.824 125 K HN 0.841 nan 8.250 nan 0.000 0.510 126 Q N -2.315 117.470 119.800 -0.026 0.000 2.615 126 Q HA 0.240 4.579 4.340 -0.001 0.000 0.298 126 Q C 0.229 176.193 176.000 -0.059 0.000 1.023 126 Q CA -0.857 54.927 55.803 -0.031 0.000 0.768 126 Q CB 1.117 29.841 28.738 -0.024 0.000 1.500 126 Q HN -0.043 nan 8.270 nan 0.000 0.441 127 T N -4.614 109.905 114.554 -0.058 0.000 2.986 127 T HA 0.220 4.570 4.350 -0.001 0.000 0.264 127 T C 0.835 175.505 174.700 -0.051 0.000 0.964 127 T CA -0.023 62.020 62.100 -0.095 0.000 0.895 127 T CB 0.084 68.915 68.868 -0.062 0.000 1.163 127 T HN 0.438 nan 8.240 nan 0.000 0.517 128 E N 1.538 121.728 120.200 -0.017 0.000 2.077 128 E HA 0.100 4.449 4.350 -0.001 0.000 0.193 128 E C 0.407 177.024 176.600 0.029 0.000 0.989 128 E CA 0.709 57.114 56.400 0.008 0.000 0.800 128 E CB -0.031 29.676 29.700 0.011 0.000 0.746 128 E HN 0.620 nan 8.360 nan 0.000 0.452 129 I N 1.325 121.914 120.570 0.033 0.000 2.304 129 I HA 0.167 4.337 4.170 -0.001 0.000 0.291 129 I C 0.278 176.460 176.117 0.108 0.000 1.018 129 I CA -0.587 60.758 61.300 0.074 0.000 1.260 129 I CB 1.464 39.498 38.000 0.057 0.000 1.390 129 I HN -0.133 nan 8.210 nan 0.000 0.475 130 A N 7.077 129.989 122.820 0.153 0.000 2.332 130 A HA 0.628 4.948 4.320 -0.001 0.000 0.258 130 A C -0.856 176.811 177.584 0.138 0.000 1.087 130 A CA 0.078 52.227 52.037 0.187 0.000 0.802 130 A CB 0.317 19.521 19.000 0.339 0.000 1.042 130 A HN 0.715 nan 8.150 nan 0.000 0.489 131 Y N -2.072 118.266 120.300 0.063 0.000 2.552 131 Y HA 0.735 5.285 4.550 -0.001 0.000 0.337 131 Y C 0.002 175.842 175.900 -0.099 0.000 1.094 131 Y CA -0.500 57.425 58.100 -0.291 0.000 1.028 131 Y CB 0.717 39.038 38.460 -0.231 0.000 1.321 131 Y HN 1.077 nan 8.280 nan 0.000 0.456 132 G N -0.087 108.680 108.800 -0.054 0.000 2.782 132 G HA2 0.625 4.584 3.960 -0.001 0.000 0.304 132 G HA3 0.625 4.584 3.960 -0.001 0.000 0.304 132 G C -1.567 173.372 174.900 0.066 0.000 1.315 132 G CA -0.455 44.675 45.100 0.051 0.000 0.791 132 G HN 0.862 nan 8.290 nan 0.000 0.519 133 T N -1.537 113.158 114.554 0.235 0.000 2.731 133 T HA 0.517 4.866 4.350 -0.001 0.000 0.300 133 T C -1.657 173.304 174.700 0.436 0.000 1.283 133 T CA -0.366 61.753 62.100 0.033 0.000 1.005 133 T CB 1.398 70.318 68.868 0.087 0.000 1.420 133 T HN 0.802 nan 8.240 nan 0.000 0.503 134 L N 2.559 123.951 121.223 0.282 0.000 2.397 134 L HA 0.436 4.776 4.340 -0.001 0.000 0.271 134 L C -0.162 176.867 176.870 0.265 0.000 1.148 134 L CA 0.034 55.100 54.840 0.378 0.000 0.825 134 L CB 0.466 42.707 42.059 0.303 0.000 1.117 134 L HN 0.552 nan 8.230 nan 0.000 0.456 135 D N 2.651 123.195 120.400 0.240 0.000 2.382 135 D HA 0.104 4.744 4.640 -0.001 0.000 0.240 135 D C 0.610 176.983 176.300 0.121 0.000 1.146 135 D CA 0.743 54.813 54.000 0.116 0.000 0.897 135 D CB 0.858 41.729 40.800 0.118 0.000 1.197 135 D HN 0.720 nan 8.370 nan 0.000 0.432 136 S N -0.799 114.943 115.700 0.069 0.000 3.521 136 S HA -0.109 4.361 4.470 -0.001 0.000 0.328 136 S C 0.484 175.174 174.600 0.150 0.000 1.165 136 S CA 0.765 59.026 58.200 0.101 0.000 0.941 136 S CB -1.434 61.839 63.200 0.121 0.000 0.951 136 S HN 0.795 nan 8.310 nan 0.000 0.539 137 G N 0.654 109.515 108.800 0.101 0.000 3.105 137 G HA2 0.655 4.614 3.960 -0.001 0.000 0.277 137 G HA3 0.655 4.614 3.960 -0.001 0.000 0.277 137 G C 0.596 175.510 174.900 0.023 0.000 1.375 137 G CA 0.068 45.200 45.100 0.054 0.000 0.962 137 G HN 0.676 nan 8.290 nan 0.000 0.541 138 S N -1.438 114.246 115.700 -0.026 0.000 2.436 138 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 138 S C 1.962 176.567 174.600 0.007 0.000 1.014 138 S CA 1.876 60.069 58.200 -0.011 0.000 0.950 138 S CB -0.326 62.850 63.200 -0.040 0.000 0.784 138 S HN 0.430 nan 8.310 nan 0.000 0.504 139 T N 2.235 116.789 114.554 0.000 0.000 2.777 139 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 139 T C 1.727 176.582 174.700 0.259 0.000 1.040 139 T CA 1.466 63.608 62.100 0.069 0.000 1.141 139 T CB -0.252 68.631 68.868 0.025 0.000 0.868 139 T HN 0.531 nan 8.240 nan 0.000 0.444 140 K N 0.879 121.389 120.400 0.182 0.000 2.057 140 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 140 K C 2.356 178.952 176.600 -0.007 0.000 1.049 140 K CA 1.553 57.948 56.287 0.181 0.000 0.931 140 K CB -0.057 32.479 32.500 0.060 0.000 0.714 140 K HN 0.167 nan 8.250 nan 0.000 0.440 141 E N 0.202 120.379 120.200 -0.038 0.000 2.110 141 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 141 E C 1.662 178.169 176.600 -0.154 0.000 0.988 141 E CA 1.263 57.584 56.400 -0.132 0.000 0.804 141 E CB -0.380 29.285 29.700 -0.058 0.000 0.745 141 E HN 0.375 nan 8.360 nan 0.000 0.458 142 F N -0.169 119.657 119.950 -0.208 0.000 2.065 142 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 142 F C 1.684 177.249 175.800 -0.392 0.000 1.112 142 F CA 1.873 59.683 58.000 -0.317 0.000 1.212 142 F CB -0.448 38.304 39.000 -0.413 0.000 0.975 142 F HN 0.074 nan 8.300 nan 0.000 0.476 143 F N 0.330 120.223 119.950 -0.096 0.000 2.186 143 F HA -0.062 4.464 4.527 -0.001 0.000 0.299 143 F C 2.701 178.107 175.800 -0.657 0.000 1.090 143 F CA 1.649 59.554 58.000 -0.159 0.000 1.307 143 F CB -0.834 38.331 39.000 0.275 0.000 1.019 143 F HN -0.131 nan 8.300 nan 0.000 0.489 144 R N 0.305 120.140 120.500 -1.110 0.000 2.091 144 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 144 R C 1.959 177.823 176.300 -0.727 0.000 1.136 144 R CA 1.311 56.419 56.100 -1.653 0.000 0.959 144 R CB 0.021 29.584 30.300 -1.227 0.000 0.856 144 R HN 0.059 nan 8.270 nan 0.000 0.437 145 R N -0.061 120.137 120.500 -0.503 0.000 2.280 145 R HA 0.132 4.471 4.340 -0.001 0.000 0.195 145 R C 0.718 176.831 176.300 -0.311 0.000 0.935 145 R CA 0.089 55.990 56.100 -0.331 0.000 1.033 145 R CB -0.151 29.987 30.300 -0.269 0.000 0.964 145 R HN 0.016 nan 8.270 nan 0.000 0.489 146 S N 1.438 116.894 115.700 -0.407 0.000 2.549 146 S HA 0.052 4.521 4.470 -0.001 0.000 0.286 146 S C 0.843 175.353 174.600 -0.149 0.000 1.314 146 S CA -0.010 57.975 58.200 -0.359 0.000 1.062 146 S CB 0.524 63.452 63.200 -0.452 0.000 0.865 146 S HN -0.032 nan 8.310 nan 0.000 0.498 147 K N 3.674 124.004 120.400 -0.116 0.000 2.373 147 K HA 0.318 4.637 4.320 -0.001 0.000 0.202 147 K C -0.087 176.484 176.600 -0.048 0.000 1.025 147 K CA 0.001 56.254 56.287 -0.056 0.000 1.115 147 K CB -0.006 32.462 32.500 -0.054 0.000 0.858 147 K HN 0.601 nan 8.250 nan 0.000 0.525 148 I N 1.397 121.931 120.570 -0.060 0.000 2.471 148 I HA -0.023 4.147 4.170 -0.001 0.000 0.286 148 I C 1.627 177.679 176.117 -0.108 0.000 1.079 148 I CA -0.275 60.957 61.300 -0.113 0.000 1.398 148 I CB 1.408 39.293 38.000 -0.192 0.000 1.403 148 I HN 0.050 nan 8.210 nan 0.000 0.530 149 A N 6.381 129.141 122.820 -0.099 0.000 1.903 149 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 149 A C 2.155 179.722 177.584 -0.028 0.000 1.191 149 A CA 2.076 54.086 52.037 -0.044 0.000 0.638 149 A CB -0.696 18.278 19.000 -0.044 0.000 0.823 149 A HN 0.623 nan 8.150 nan 0.000 0.451 150 V N -1.330 118.499 119.914 -0.142 0.000 2.343 150 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 150 V C 2.434 178.619 176.094 0.153 0.000 1.051 150 V CA 2.009 64.264 62.300 -0.074 0.000 1.036 150 V CB -1.073 30.628 31.823 -0.204 0.000 0.654 150 V HN 0.667 nan 8.190 nan 0.000 0.451 151 Y N 0.435 120.854 120.300 0.198 0.000 2.314 151 Y HA -0.041 4.508 4.550 -0.001 0.000 0.293 151 Y C 2.502 178.629 175.900 0.379 0.000 1.129 151 Y CA 0.304 58.610 58.100 0.344 0.000 1.201 151 Y CB -0.869 37.664 38.460 0.123 0.000 0.999 151 Y HN 0.343 nan 8.280 nan 0.000 0.541 152 E N 0.484 120.890 120.200 0.344 0.000 2.085 152 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 152 E C 2.131 178.935 176.600 0.340 0.000 0.994 152 E CA 1.371 57.957 56.400 0.310 0.000 0.801 152 E CB -0.101 29.702 29.700 0.172 0.000 0.743 152 E HN 0.393 nan 8.360 nan 0.000 0.453 153 K N 0.437 121.003 120.400 0.277 0.000 2.057 153 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 153 K C 2.167 178.967 176.600 0.333 0.000 1.050 153 K CA 1.095 57.529 56.287 0.244 0.000 0.935 153 K CB 0.032 32.636 32.500 0.173 0.000 0.715 153 K HN 0.048 nan 8.250 nan 0.000 0.439 154 M N -0.363 119.500 119.600 0.439 0.000 2.086 154 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 154 M C 2.090 178.679 176.300 0.482 0.000 1.067 154 M CA 1.675 57.303 55.300 0.546 0.000 1.116 154 M CB -0.532 32.395 32.600 0.543 0.000 1.348 154 M HN 0.407 nan 8.290 nan 0.000 0.407 155 W N 1.260 122.759 121.300 0.332 0.000 2.335 155 W HA -0.226 4.433 4.660 -0.001 0.000 0.311 155 W C 1.800 178.422 176.519 0.172 0.000 1.213 155 W CA 1.935 59.435 57.345 0.258 0.000 1.274 155 W CB -0.394 29.241 29.460 0.292 0.000 1.148 155 W HN 0.178 nan 8.180 nan 0.000 0.498 156 T N 0.315 114.937 114.554 0.113 0.000 2.720 156 T HA -0.321 4.029 4.350 -0.001 0.000 0.268 156 T C 1.307 175.941 174.700 -0.110 0.000 1.037 156 T CA 2.072 64.142 62.100 -0.051 0.000 1.144 156 T CB -0.914 68.007 68.868 0.088 0.000 0.864 156 T HN 0.399 nan 8.240 nan 0.000 0.444 157 Y N 1.545 121.784 120.300 -0.102 0.000 2.133 157 Y HA -0.067 4.482 4.550 -0.001 0.000 0.287 157 Y C 2.292 178.013 175.900 -0.299 0.000 1.134 157 Y CA 1.295 59.292 58.100 -0.170 0.000 1.133 157 Y CB -0.515 37.860 38.460 -0.142 0.000 0.987 157 Y HN 0.097 nan 8.280 nan 0.000 0.502 158 M N 0.802 119.959 119.600 -0.738 0.000 2.117 158 M HA -0.190 4.290 4.480 -0.001 0.000 0.262 158 M C 2.332 178.192 176.300 -0.733 0.000 1.065 158 M CA 2.222 56.956 55.300 -0.943 0.000 1.114 158 M CB -0.430 31.884 32.600 -0.477 0.000 1.361 158 M HN 0.383 nan 8.290 nan 0.000 0.408 159 R N -0.696 119.383 120.500 -0.702 0.000 2.193 159 R HA -0.036 4.304 4.340 -0.001 0.000 0.229 159 R C 1.119 177.217 176.300 -0.337 0.000 1.110 159 R CA 1.633 57.376 56.100 -0.596 0.000 0.988 159 R CB -0.399 29.246 30.300 -1.092 0.000 0.871 159 R HN 0.127 nan 8.270 nan 0.000 0.458 160 S N -0.184 115.284 115.700 -0.387 0.000 2.603 160 S HA 0.361 4.830 4.470 -0.001 0.000 0.232 160 S C 0.178 174.604 174.600 -0.289 0.000 1.016 160 S CA -0.154 57.888 58.200 -0.263 0.000 0.976 160 S CB 1.127 64.211 63.200 -0.193 0.000 0.921 160 S HN 0.518 nan 8.310 nan 0.000 0.516 161 A N 2.276 124.809 122.820 -0.478 0.000 2.498 161 A HA 0.399 4.719 4.320 -0.001 0.000 0.239 161 A C 0.152 177.584 177.584 -0.255 0.000 1.068 161 A CA 0.332 52.090 52.037 -0.463 0.000 0.766 161 A CB 0.252 18.771 19.000 -0.801 0.000 1.003 161 A HN 0.211 nan 8.150 nan 0.000 0.497 162 E N 2.373 122.481 120.200 -0.152 0.000 2.246 162 E HA 0.449 4.799 4.350 -0.001 0.000 0.266 162 E C -2.246 174.316 176.600 -0.064 0.000 0.880 162 E CA -1.390 54.952 56.400 -0.095 0.000 0.762 162 E CB 1.214 30.875 29.700 -0.065 0.000 1.180 162 E HN 0.709 nan 8.360 nan 0.000 0.416 163 P HA 0.078 nan 4.420 nan 0.000 0.273 163 P C 0.095 177.332 177.300 -0.106 0.000 1.250 163 P CA -0.457 62.600 63.100 -0.071 0.000 0.793 163 P CB 0.557 32.219 31.700 -0.062 0.000 1.011 164 S N -0.420 115.226 115.700 -0.090 0.000 2.558 164 S HA 0.017 4.486 4.470 -0.001 0.000 0.293 164 S C 1.059 175.565 174.600 -0.157 0.000 1.292 164 S CA -0.202 57.933 58.200 -0.108 0.000 1.063 164 S CB -0.192 63.009 63.200 0.003 0.000 0.831 164 S HN 0.357 nan 8.310 nan 0.000 0.499 165 V N 3.027 122.747 119.914 -0.322 0.000 3.621 165 V HA 0.469 4.589 4.120 -0.001 0.000 0.285 165 V C -0.081 175.915 176.094 -0.164 0.000 1.346 165 V CA -0.262 61.903 62.300 -0.224 0.000 1.104 165 V CB -1.048 30.598 31.823 -0.295 0.000 0.913 165 V HN 0.612 nan 8.190 nan 0.000 0.432 166 F N 2.381 122.402 119.950 0.119 0.000 2.394 166 F HA 0.690 5.216 4.527 -0.001 0.000 0.340 166 F C 0.883 176.781 175.800 0.163 0.000 1.105 166 F CA -0.376 57.729 58.000 0.175 0.000 1.124 166 F CB 1.496 40.571 39.000 0.124 0.000 1.145 166 F HN 0.112 nan 8.300 nan 0.000 0.505 167 T N -0.126 114.688 114.554 0.433 0.000 2.918 167 T HA 0.454 4.804 4.350 -0.001 0.000 0.286 167 T C 0.952 175.801 174.700 0.248 0.000 1.026 167 T CA -1.010 61.251 62.100 0.269 0.000 1.031 167 T CB 1.914 70.913 68.868 0.218 0.000 1.046 167 T HN 0.481 nan 8.240 nan 0.000 0.479 168 R N 0.802 121.398 120.500 0.160 0.000 2.119 168 R HA 0.114 4.453 4.340 -0.001 0.000 0.222 168 R C 1.214 177.605 176.300 0.152 0.000 1.088 168 R CA 1.015 57.198 56.100 0.139 0.000 0.984 168 R CB -0.650 29.703 30.300 0.088 0.000 0.884 168 R HN 0.937 nan 8.270 nan 0.000 0.447 169 T N -4.258 110.383 114.554 0.146 0.000 2.906 169 T HA 0.286 4.636 4.350 -0.001 0.000 0.295 169 T C 0.953 175.761 174.700 0.181 0.000 1.075 169 T CA -0.690 61.502 62.100 0.154 0.000 1.005 169 T CB 2.194 71.115 68.868 0.088 0.000 1.136 169 T HN -0.150 nan 8.240 nan 0.000 0.498 170 T N 1.381 116.073 114.554 0.231 0.000 2.720 170 T HA -0.064 4.285 4.350 -0.001 0.000 0.268 170 T C 2.400 177.134 174.700 0.058 0.000 1.037 170 T CA 1.742 63.993 62.100 0.251 0.000 1.144 170 T CB -0.849 68.202 68.868 0.305 0.000 0.864 170 T HN 0.858 nan 8.240 nan 0.000 0.444 171 A N 1.320 124.174 122.820 0.058 0.000 1.940 171 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 171 A C 2.214 179.764 177.584 -0.058 0.000 1.176 171 A CA 2.051 54.096 52.037 0.014 0.000 0.631 171 A CB -0.655 18.365 19.000 0.033 0.000 0.814 171 A HN 0.644 nan 8.150 nan 0.000 0.446 172 E N -0.593 119.568 120.200 -0.066 0.000 2.077 172 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 172 E C 2.098 178.550 176.600 -0.246 0.000 0.989 172 E CA 1.087 57.423 56.400 -0.108 0.000 0.800 172 E CB -0.437 29.233 29.700 -0.050 0.000 0.746 172 E HN 0.516 nan 8.360 nan 0.000 0.452 173 G N 0.543 109.058 108.800 -0.476 0.000 2.421 173 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 173 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 173 G C 1.663 176.153 174.900 -0.682 0.000 1.171 173 G CA 0.974 45.401 45.100 -1.122 0.000 0.775 173 G HN 0.237 nan 8.290 nan 0.000 0.543 174 V N 1.601 121.259 119.914 -0.427 0.000 2.343 174 V HA -0.130 3.989 4.120 -0.001 0.000 0.247 174 V C 3.341 179.402 176.094 -0.054 0.000 1.051 174 V CA 2.016 64.245 62.300 -0.118 0.000 1.036 174 V CB -0.890 30.929 31.823 -0.007 0.000 0.654 174 V HN 0.478 nan 8.190 nan 0.000 0.451 175 A N -0.103 122.670 122.820 -0.078 0.000 1.908 175 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 175 A C 2.395 179.945 177.584 -0.058 0.000 1.181 175 A CA 2.176 54.182 52.037 -0.052 0.000 0.627 175 A CB -0.578 18.389 19.000 -0.056 0.000 0.818 175 A HN 0.490 nan 8.150 nan 0.000 0.445 176 R N -0.536 119.893 120.500 -0.117 0.000 2.081 176 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 176 R C 1.956 178.283 176.300 0.044 0.000 1.131 176 R CA 1.610 57.608 56.100 -0.170 0.000 0.960 176 R CB -0.404 29.590 30.300 -0.511 0.000 0.856 176 R HN 0.313 nan 8.270 nan 0.000 0.436 177 V N 0.976 121.021 119.914 0.219 0.000 2.287 177 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 177 V C 2.341 178.518 176.094 0.139 0.000 1.053 177 V CA 2.057 64.523 62.300 0.277 0.000 1.027 177 V CB -0.490 31.471 31.823 0.231 0.000 0.646 177 V HN 0.391 nan 8.190 nan 0.000 0.447 178 R N -0.180 120.367 120.500 0.078 0.000 2.115 178 R HA -0.062 4.278 4.340 -0.001 0.000 0.230 178 R C 2.126 178.449 176.300 0.038 0.000 1.111 178 R CA 0.855 56.985 56.100 0.050 0.000 0.976 178 R CB -0.159 30.159 30.300 0.030 0.000 0.870 178 R HN 0.428 nan 8.270 nan 0.000 0.445 179 K N -0.331 120.085 120.400 0.026 0.000 2.393 179 K HA 0.141 4.460 4.320 -0.001 0.000 0.193 179 K C 0.864 177.475 176.600 0.020 0.000 1.026 179 K CA 0.322 56.616 56.287 0.011 0.000 1.064 179 K CB 0.869 33.360 32.500 -0.016 0.000 0.833 179 K HN -0.043 nan 8.250 nan 0.000 0.521 180 S N 0.870 116.600 115.700 0.050 0.000 2.572 180 S HA 0.106 4.576 4.470 -0.001 0.000 0.228 180 S C -0.122 174.522 174.600 0.074 0.000 0.963 180 S CA -0.161 58.078 58.200 0.065 0.000 0.939 180 S CB 0.100 63.371 63.200 0.119 0.000 0.804 180 S HN 0.224 nan 8.310 nan 0.000 0.480 181 K N 0.689 121.124 120.400 0.058 0.000 3.035 181 K HA -0.235 4.084 4.320 -0.001 0.000 0.262 181 K C 0.847 177.482 176.600 0.058 0.000 1.024 181 K CA 0.353 56.669 56.287 0.049 0.000 0.748 181 K CB -2.195 30.327 32.500 0.037 0.000 1.247 181 K HN 0.601 nan 8.250 nan 0.000 0.482 182 G N -0.264 108.581 108.800 0.075 0.000 2.175 182 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 182 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 182 G C 0.516 175.469 174.900 0.089 0.000 0.982 182 G CA 0.418 45.562 45.100 0.073 0.000 0.641 182 G HN 0.216 nan 8.290 nan 0.000 0.527 183 K N -0.635 119.835 120.400 0.116 0.000 2.387 183 K HA 0.410 4.730 4.320 -0.001 0.000 0.198 183 K C -0.114 176.628 176.600 0.237 0.000 1.022 183 K CA -0.145 56.223 56.287 0.134 0.000 1.128 183 K CB 0.395 32.957 32.500 0.104 0.000 0.853 183 K HN 0.487 nan 8.250 nan 0.000 0.523 184 F N 0.595 120.588 119.950 0.072 0.000 2.561 184 F HA 0.510 5.037 4.527 -0.001 0.000 0.313 184 F C -1.313 174.568 175.800 0.135 0.000 1.126 184 F CA -0.928 57.135 58.000 0.105 0.000 0.918 184 F CB 1.504 40.551 39.000 0.079 0.000 1.199 184 F HN -0.097 nan 8.300 nan 0.000 0.444 185 A N 5.445 127.972 122.820 -0.489 0.000 2.356 185 A HA 0.777 5.097 4.320 -0.001 0.000 0.323 185 A C -2.177 175.111 177.584 -0.493 0.000 1.119 185 A CA -0.600 51.253 52.037 -0.308 0.000 0.790 185 A CB 1.120 20.036 19.000 -0.140 0.000 1.273 185 A HN 0.800 nan 8.150 nan 0.000 0.452 186 F N 1.106 120.886 119.950 -0.284 0.000 2.529 186 F HA 0.625 5.151 4.527 -0.001 0.000 0.320 186 F C -1.038 174.750 175.800 -0.020 0.000 1.118 186 F CA -0.772 57.148 58.000 -0.132 0.000 0.915 186 F CB 1.532 40.589 39.000 0.095 0.000 1.161 186 F HN 0.430 nan 8.300 nan 0.000 0.445 187 L N 7.626 128.541 121.223 -0.513 0.000 2.255 187 L HA 0.588 4.927 4.340 -0.001 0.000 0.289 187 L C -0.738 175.835 176.870 -0.496 0.000 1.046 187 L CA -0.460 54.175 54.840 -0.342 0.000 0.816 187 L CB 1.044 42.998 42.059 -0.176 0.000 1.197 187 L HN 0.585 nan 8.230 nan 0.000 0.427 188 L N -0.006 121.073 121.223 -0.239 0.000 2.600 188 L HA 0.630 4.970 4.340 -0.001 0.000 0.257 188 L C -0.910 175.939 176.870 -0.034 0.000 1.048 188 L CA -1.079 53.685 54.840 -0.128 0.000 0.869 188 L CB 1.932 44.019 42.059 0.046 0.000 1.482 188 L HN 0.316 nan 8.230 nan 0.000 0.408 189 E N 0.587 120.795 120.200 0.013 0.000 2.392 189 E HA 0.093 4.443 4.350 -0.001 0.000 0.264 189 E C 0.934 177.581 176.600 0.078 0.000 1.024 189 E CA 0.477 56.885 56.400 0.014 0.000 0.903 189 E CB 1.343 31.080 29.700 0.061 0.000 0.963 189 E HN 0.755 nan 8.360 nan 0.000 0.432 190 S N 1.537 117.248 115.700 0.019 0.000 2.387 190 S HA -0.271 4.198 4.470 -0.001 0.000 0.230 190 S C 1.921 176.615 174.600 0.157 0.000 1.035 190 S CA 1.879 60.111 58.200 0.054 0.000 1.014 190 S CB -0.862 62.327 63.200 -0.018 0.000 0.836 190 S HN 0.726 nan 8.310 nan 0.000 0.466 191 T N 0.639 115.304 114.554 0.186 0.000 2.652 191 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 191 T C 1.763 176.828 174.700 0.609 0.000 1.039 191 T CA 1.632 63.960 62.100 0.380 0.000 1.153 191 T CB -0.634 68.491 68.868 0.428 0.000 0.863 191 T HN 0.290 nan 8.240 nan 0.000 0.428 192 M N 1.952 121.836 119.600 0.475 0.000 2.117 192 M HA 0.064 4.543 4.480 -0.001 0.000 0.262 192 M C 2.303 178.823 176.300 0.368 0.000 1.065 192 M CA 1.079 56.628 55.300 0.415 0.000 1.114 192 M CB -0.976 31.839 32.600 0.357 0.000 1.361 192 M HN 0.216 nan 8.290 nan 0.000 0.408 193 N N 0.394 119.273 118.700 0.299 0.000 2.058 193 N HA -0.155 4.584 4.740 -0.001 0.000 0.191 193 N C 1.566 177.219 175.510 0.239 0.000 1.037 193 N CA 1.557 54.749 53.050 0.236 0.000 0.848 193 N CB -0.073 38.517 38.487 0.172 0.000 1.021 193 N HN 0.457 nan 8.380 nan 0.000 0.422 194 E N -1.156 119.223 120.200 0.299 0.000 2.110 194 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 194 E C 1.716 178.526 176.600 0.350 0.000 0.988 194 E CA 0.934 57.538 56.400 0.340 0.000 0.804 194 E CB -0.236 29.706 29.700 0.404 0.000 0.745 194 E HN 0.485 nan 8.360 nan 0.000 0.458 195 Y N 1.574 122.008 120.300 0.223 0.000 2.114 195 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 195 Y C 2.358 178.218 175.900 -0.065 0.000 1.143 195 Y CA 2.026 60.033 58.100 -0.155 0.000 1.135 195 Y CB -0.594 37.539 38.460 -0.544 0.000 0.980 195 Y HN -0.111 nan 8.280 nan 0.000 0.499 196 T N 0.387 114.896 114.554 -0.075 0.000 2.803 196 T HA -0.233 4.116 4.350 -0.001 0.000 0.269 196 T C 1.675 176.307 174.700 -0.113 0.000 1.052 196 T CA 1.611 63.629 62.100 -0.138 0.000 1.136 196 T CB -0.349 68.570 68.868 0.086 0.000 0.864 196 T HN 0.521 nan 8.240 nan 0.000 0.467 197 E N 0.471 120.663 120.200 -0.013 0.000 2.265 197 E HA -0.136 4.214 4.350 -0.001 0.000 0.196 197 E C 1.317 177.908 176.600 -0.014 0.000 0.996 197 E CA 0.702 57.114 56.400 0.019 0.000 0.832 197 E CB 0.154 29.904 29.700 0.082 0.000 0.756 197 E HN 0.326 nan 8.360 nan 0.000 0.491 198 Q N 0.398 120.150 119.800 -0.080 0.000 2.204 198 Q HA 0.141 4.480 4.340 -0.001 0.000 0.209 198 Q C -0.438 175.460 176.000 -0.170 0.000 0.861 198 Q CA 0.109 55.867 55.803 -0.075 0.000 0.971 198 Q CB 0.731 29.468 28.738 -0.002 0.000 1.095 198 Q HN 0.022 nan 8.270 nan 0.000 0.486 199 R N 0.615 120.984 120.500 -0.219 0.000 2.637 199 R HA 0.408 4.748 4.340 -0.001 0.000 0.291 199 R C -0.003 176.239 176.300 -0.097 0.000 0.963 199 R CA -0.718 55.259 56.100 -0.205 0.000 0.901 199 R CB 1.336 31.444 30.300 -0.319 0.000 1.160 199 R HN -0.043 nan 8.270 nan 0.000 0.457 200 K N 2.781 123.145 120.400 -0.061 0.000 2.485 200 K HA 0.029 4.348 4.320 -0.001 0.000 0.277 200 K C -1.329 175.258 176.600 -0.021 0.000 0.990 200 K CA -0.735 55.535 56.287 -0.028 0.000 0.994 200 K CB 0.436 32.928 32.500 -0.014 0.000 0.906 200 K HN 0.320 nan 8.250 nan 0.000 0.488 201 P HA 0.100 nan 4.420 nan 0.000 0.255 201 P C -0.765 176.535 177.300 -0.000 0.000 1.357 201 P CA -0.090 63.009 63.100 -0.002 0.000 0.839 201 P CB -0.328 31.375 31.700 0.005 0.000 1.356 202 c N 1.046 119.641 118.600 -0.008 0.000 4.350 202 c HA -0.113 4.456 4.570 -0.001 0.000 0.302 202 c C 1.085 175.181 174.090 0.010 0.000 1.390 202 c CA 0.995 57.323 56.329 -0.002 0.000 2.016 202 c CB -3.046 39.465 42.510 0.001 0.000 1.271 202 c HN 0.525 nan 8.230 nan 0.000 0.760 203 D N -0.528 119.881 120.400 0.014 0.000 2.431 203 D HA 0.173 4.812 4.640 -0.001 0.000 0.213 203 D C 0.548 176.869 176.300 0.034 0.000 1.130 203 D CA 0.793 54.807 54.000 0.023 0.000 0.834 203 D CB 0.049 40.863 40.800 0.023 0.000 0.985 203 D HN 0.695 nan 8.370 nan 0.000 0.504 204 T N -2.694 111.882 114.554 0.036 0.000 2.942 204 T HA 0.715 5.065 4.350 -0.001 0.000 0.289 204 T C -0.348 174.382 174.700 0.051 0.000 1.044 204 T CA -0.942 61.189 62.100 0.051 0.000 1.023 204 T CB 2.467 71.374 68.868 0.065 0.000 1.123 204 T HN 0.074 nan 8.240 nan 0.000 0.512 205 M N 1.427 121.063 119.600 0.060 0.000 2.365 205 M HA 0.430 4.910 4.480 -0.001 0.000 0.287 205 M C -1.417 174.921 176.300 0.063 0.000 1.154 205 M CA -0.726 54.608 55.300 0.057 0.000 0.941 205 M CB 2.328 34.954 32.600 0.043 0.000 1.704 205 M HN 0.878 nan 8.290 nan 0.000 0.479 206 K N 3.825 124.265 120.400 0.067 0.000 2.297 206 K HA 0.572 4.892 4.320 -0.001 0.000 0.286 206 K C -1.250 175.373 176.600 0.040 0.000 1.053 206 K CA -0.521 55.803 56.287 0.061 0.000 0.940 206 K CB 0.735 33.280 32.500 0.075 0.000 1.019 206 K HN 0.526 nan 8.250 nan 0.000 0.475 207 V N 0.936 120.865 119.914 0.026 0.000 2.680 207 V HA 0.877 4.997 4.120 -0.001 0.000 0.309 207 V C 0.171 176.269 176.094 0.007 0.000 1.052 207 V CA 0.059 62.367 62.300 0.014 0.000 0.908 207 V CB 0.702 32.530 31.823 0.008 0.000 1.001 207 V HN 1.104 nan 8.190 nan 0.000 0.431 208 G N 2.320 111.124 108.800 0.006 0.000 2.828 208 G HA2 0.322 4.282 3.960 -0.001 0.000 0.463 208 G HA3 0.322 4.282 3.960 -0.001 0.000 0.463 208 G C 0.219 175.119 174.900 0.001 0.000 1.394 208 G CA -0.090 45.012 45.100 0.004 0.000 0.862 208 G HN 2.095 nan 8.290 nan 0.000 0.540 209 G N -0.422 108.378 108.800 0.001 0.000 2.562 209 G HA2 0.505 4.464 3.960 -0.001 0.000 0.275 209 G HA3 0.505 4.464 3.960 -0.001 0.000 0.275 209 G C 0.187 175.072 174.900 -0.024 0.000 1.196 209 G CA -0.066 45.028 45.100 -0.009 0.000 0.908 209 G HN 0.851 nan 8.290 nan 0.000 0.524 210 N N -0.702 117.969 118.700 -0.047 0.000 2.479 210 N HA 0.092 4.832 4.740 -0.001 0.000 0.257 210 N C 1.073 176.523 175.510 -0.100 0.000 1.232 210 N CA -0.601 52.394 53.050 -0.091 0.000 0.920 210 N CB 1.464 39.884 38.487 -0.112 0.000 1.105 210 N HN 0.142 nan 8.380 nan 0.000 0.444 211 L N 0.615 121.721 121.223 -0.195 0.000 2.341 211 L HA 0.064 4.403 4.340 -0.001 0.000 0.214 211 L C 0.508 177.248 176.870 -0.218 0.000 1.115 211 L CA 1.215 55.916 54.840 -0.231 0.000 0.820 211 L CB -0.652 41.055 42.059 -0.586 0.000 0.944 211 L HN 0.680 nan 8.230 nan 0.000 0.452 212 D N -3.936 116.296 120.400 -0.280 0.000 2.752 212 D HA 0.411 5.050 4.640 -0.001 0.000 0.313 212 D C -0.860 175.338 176.300 -0.170 0.000 1.225 212 D CA -0.705 53.183 54.000 -0.186 0.000 0.976 212 D CB 1.120 41.789 40.800 -0.218 0.000 1.443 212 D HN -0.272 nan 8.370 nan 0.000 0.515 213 S N -0.881 114.736 115.700 -0.137 0.000 2.733 213 S HA 0.636 5.106 4.470 -0.001 0.000 0.294 213 S C -0.661 173.845 174.600 -0.156 0.000 1.149 213 S CA -0.923 57.191 58.200 -0.143 0.000 1.034 213 S CB 1.019 64.156 63.200 -0.105 0.000 1.015 213 S HN 0.648 nan 8.310 nan 0.000 0.486 214 K N 1.062 121.338 120.400 -0.205 0.000 2.395 214 K HA 0.849 5.169 4.320 -0.001 0.000 0.272 214 K C -0.593 175.829 176.600 -0.297 0.000 0.984 214 K CA -1.245 54.907 56.287 -0.224 0.000 0.816 214 K CB 0.846 33.215 32.500 -0.217 0.000 1.504 214 K HN 0.576 nan 8.250 nan 0.000 0.375 215 G N -0.110 108.496 108.800 -0.323 0.000 2.660 215 G HA2 0.562 4.522 3.960 -0.001 0.000 0.294 215 G HA3 0.562 4.522 3.960 -0.001 0.000 0.294 215 G C -1.916 172.755 174.900 -0.383 0.000 1.369 215 G CA -0.588 44.274 45.100 -0.396 0.000 0.912 215 G HN 0.282 nan 8.290 nan 0.000 0.479 216 Y N -0.065 119.951 120.300 -0.474 0.000 2.310 216 Y HA 0.662 5.212 4.550 -0.001 0.000 0.326 216 Y C 0.949 176.530 175.900 -0.533 0.000 1.151 216 Y CA -0.914 56.849 58.100 -0.562 0.000 1.195 216 Y CB 1.897 39.814 38.460 -0.905 0.000 1.210 216 Y HN 0.682 nan 8.280 nan 0.000 0.483 217 G N 0.885 109.762 108.800 0.127 0.000 2.533 217 G HA2 0.540 4.499 3.960 -0.001 0.000 0.304 217 G HA3 0.540 4.499 3.960 -0.001 0.000 0.304 217 G C -1.657 173.640 174.900 0.662 0.000 1.263 217 G CA -0.864 44.497 45.100 0.434 0.000 0.964 217 G HN 0.423 nan 8.290 nan 0.000 0.479 218 V N 0.896 121.123 119.914 0.520 0.000 2.488 218 V HA 0.532 4.651 4.120 -0.001 0.000 0.277 218 V C 0.777 176.915 176.094 0.073 0.000 1.046 218 V CA -0.136 62.310 62.300 0.243 0.000 0.986 218 V CB 0.713 32.593 31.823 0.095 0.000 0.989 218 V HN 1.003 nan 8.190 nan 0.000 0.475 219 A N 4.513 127.277 122.820 -0.094 0.000 2.325 219 A HA 0.932 5.252 4.320 -0.001 0.000 0.333 219 A C 0.142 177.566 177.584 -0.267 0.000 1.155 219 A CA -0.377 51.433 52.037 -0.378 0.000 0.814 219 A CB 1.417 19.996 19.000 -0.702 0.000 1.206 219 A HN 0.901 nan 8.150 nan 0.000 0.482 220 T N -0.322 114.062 114.554 -0.283 0.000 2.903 220 T HA 0.776 5.126 4.350 -0.001 0.000 0.299 220 T C -3.214 171.355 174.700 -0.219 0.000 1.093 220 T CA -1.976 60.005 62.100 -0.197 0.000 1.002 220 T CB 1.670 70.460 68.868 -0.130 0.000 1.127 220 T HN 0.360 nan 8.240 nan 0.000 0.488 221 P HA 0.285 nan 4.420 nan 0.000 0.274 221 P C -0.465 176.748 177.300 -0.144 0.000 1.237 221 P CA -0.679 62.314 63.100 -0.179 0.000 0.793 221 P CB 0.415 32.028 31.700 -0.145 0.000 0.977 222 K N 1.112 121.426 120.400 -0.143 0.000 2.489 222 K HA 0.191 4.510 4.320 -0.001 0.000 0.278 222 K C 1.550 178.103 176.600 -0.078 0.000 1.000 222 K CA 1.221 57.446 56.287 -0.104 0.000 1.012 222 K CB -0.940 31.501 32.500 -0.097 0.000 0.903 222 K HN 0.896 nan 8.250 nan 0.000 0.485 223 G N 1.292 110.056 108.800 -0.060 0.000 2.176 223 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 223 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 223 G C 0.307 175.182 174.900 -0.043 0.000 0.979 223 G CA 0.551 45.624 45.100 -0.045 0.000 0.641 223 G HN 0.651 nan 8.290 nan 0.000 0.530 224 S N 0.652 116.320 115.700 -0.053 0.000 2.533 224 S HA 0.449 4.918 4.470 -0.001 0.000 0.282 224 S C 1.937 176.515 174.600 -0.036 0.000 1.304 224 S CA 0.937 59.108 58.200 -0.048 0.000 1.063 224 S CB 0.855 64.017 63.200 -0.062 0.000 0.881 224 S HN 1.542 nan 8.310 nan 0.000 0.493 225 S N 5.068 120.751 115.700 -0.028 0.000 2.507 225 S HA -0.023 4.447 4.470 -0.001 0.000 0.235 225 S C 1.439 176.027 174.600 -0.021 0.000 0.988 225 S CA 0.627 58.815 58.200 -0.020 0.000 0.944 225 S CB -0.513 62.678 63.200 -0.014 0.000 0.762 225 S HN 0.764 nan 8.310 nan 0.000 0.526 226 L N 0.476 121.682 121.223 -0.028 0.000 2.492 226 L HA 0.213 4.552 4.340 -0.001 0.000 0.223 226 L C 2.822 179.674 176.870 -0.030 0.000 1.132 226 L CA 0.236 55.059 54.840 -0.028 0.000 0.850 226 L CB -0.441 41.597 42.059 -0.036 0.000 0.966 226 L HN 0.308 nan 8.230 nan 0.000 0.454 227 R N 0.438 120.918 120.500 -0.033 0.000 2.097 227 R HA -0.198 4.142 4.340 -0.001 0.000 0.236 227 R C 2.102 178.392 176.300 -0.016 0.000 1.135 227 R CA 2.461 58.542 56.100 -0.030 0.000 0.934 227 R CB -0.354 29.927 30.300 -0.032 0.000 0.846 227 R HN 0.220 nan 8.270 nan 0.000 0.431 228 T N 0.808 115.354 114.554 -0.014 0.000 2.770 228 T HA -0.021 4.329 4.350 -0.001 0.000 0.263 228 T C -1.179 173.516 174.700 -0.009 0.000 1.039 228 T CA 1.314 63.409 62.100 -0.009 0.000 1.142 228 T CB -0.873 67.990 68.868 -0.008 0.000 0.868 228 T HN 0.316 nan 8.240 nan 0.000 0.435 229 P HA -0.061 nan 4.420 nan 0.000 0.216 229 P C 1.653 178.945 177.300 -0.014 0.000 1.153 229 P CA 0.667 63.761 63.100 -0.009 0.000 0.858 229 P CB -0.228 31.469 31.700 -0.005 0.000 0.789 230 V N -0.222 119.682 119.914 -0.016 0.000 2.295 230 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 230 V C 2.367 178.459 176.094 -0.004 0.000 1.049 230 V CA 2.282 64.572 62.300 -0.018 0.000 1.024 230 V CB -1.394 30.414 31.823 -0.024 0.000 0.648 230 V HN 0.148 nan 8.190 nan 0.000 0.447 231 N N 0.243 118.946 118.700 0.005 0.000 2.069 231 N HA -0.161 4.578 4.740 -0.001 0.000 0.191 231 N C 1.671 177.180 175.510 -0.000 0.000 1.031 231 N CA 1.758 54.819 53.050 0.018 0.000 0.852 231 N CB -0.304 38.194 38.487 0.018 0.000 1.018 231 N HN 0.434 nan 8.380 nan 0.000 0.423 232 L N -0.382 120.830 121.223 -0.018 0.000 2.083 232 L HA -0.078 4.262 4.340 -0.001 0.000 0.209 232 L C 2.439 179.260 176.870 -0.083 0.000 1.083 232 L CA 1.145 55.961 54.840 -0.040 0.000 0.752 232 L CB -0.689 41.348 42.059 -0.037 0.000 0.899 232 L HN 0.228 nan 8.230 nan 0.000 0.433 233 A N -0.158 122.608 122.820 -0.091 0.000 1.902 233 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 233 A C 2.363 179.872 177.584 -0.125 0.000 1.181 233 A CA 1.783 53.720 52.037 -0.166 0.000 0.623 233 A CB -0.789 18.166 19.000 -0.074 0.000 0.818 233 A HN 0.191 nan 8.150 nan 0.000 0.443 234 V N -0.037 119.855 119.914 -0.037 0.000 2.358 234 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 234 V C 2.560 178.665 176.094 0.018 0.000 1.047 234 V CA 1.920 64.234 62.300 0.023 0.000 1.035 234 V CB -0.684 31.198 31.823 0.098 0.000 0.658 234 V HN 0.569 nan 8.190 nan 0.000 0.452 235 L N -0.273 120.948 121.223 -0.003 0.000 2.056 235 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 235 L C 2.565 179.414 176.870 -0.034 0.000 1.078 235 L CA 1.730 56.566 54.840 -0.007 0.000 0.749 235 L CB -0.538 41.515 42.059 -0.010 0.000 0.901 235 L HN 0.290 nan 8.230 nan 0.000 0.433 236 K N 0.762 121.107 120.400 -0.091 0.000 2.032 236 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 236 K C 1.986 178.533 176.600 -0.087 0.000 1.048 236 K CA 1.552 57.760 56.287 -0.132 0.000 0.927 236 K CB -0.282 32.037 32.500 -0.300 0.000 0.712 236 K HN 0.151 nan 8.250 nan 0.000 0.441 237 L N 0.163 121.338 121.223 -0.080 0.000 2.093 237 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 237 L C 2.586 179.479 176.870 0.037 0.000 1.085 237 L CA 1.424 56.267 54.840 0.004 0.000 0.755 237 L CB -0.673 41.399 42.059 0.022 0.000 0.904 237 L HN 0.316 nan 8.230 nan 0.000 0.435 238 S N 0.090 115.815 115.700 0.041 0.000 2.353 238 S HA -0.242 4.227 4.470 -0.001 0.000 0.222 238 S C 1.857 176.479 174.600 0.036 0.000 1.035 238 S CA 1.745 59.978 58.200 0.055 0.000 1.025 238 S CB -0.150 63.082 63.200 0.053 0.000 0.902 238 S HN 0.458 nan 8.310 nan 0.000 0.440 239 E N 0.367 120.578 120.200 0.018 0.000 2.268 239 E HA 0.024 4.374 4.350 -0.001 0.000 0.195 239 E C 1.986 178.597 176.600 0.019 0.000 0.995 239 E CA 0.790 57.197 56.400 0.013 0.000 0.836 239 E CB -0.186 29.515 29.700 0.002 0.000 0.763 239 E HN 0.633 nan 8.360 nan 0.000 0.491 240 A N 0.069 122.903 122.820 0.024 0.000 2.218 240 A HA 0.257 4.576 4.320 -0.001 0.000 0.209 240 A C 1.753 179.361 177.584 0.041 0.000 1.168 240 A CA 0.804 52.862 52.037 0.034 0.000 0.804 240 A CB -0.125 18.903 19.000 0.046 0.000 0.834 240 A HN 0.321 nan 8.150 nan 0.000 0.482 241 G N -1.818 107.009 108.800 0.044 0.000 2.176 241 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.253 241 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.253 241 G C 0.976 175.915 174.900 0.065 0.000 0.979 241 G CA 0.536 45.666 45.100 0.051 0.000 0.641 241 G HN 0.606 nan 8.290 nan 0.000 0.530 242 V N 1.038 120.992 119.914 0.067 0.000 2.427 242 V HA -0.099 4.021 4.120 -0.001 0.000 0.248 242 V C 2.912 179.058 176.094 0.088 0.000 1.051 242 V CA 2.224 64.566 62.300 0.069 0.000 1.048 242 V CB -0.457 31.405 31.823 0.065 0.000 0.666 242 V HN 0.508 nan 8.190 nan 0.000 0.456 243 L N -0.258 121.033 121.223 0.113 0.000 2.083 243 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 243 L C 2.361 179.364 176.870 0.222 0.000 1.083 243 L CA 1.544 56.499 54.840 0.192 0.000 0.752 243 L CB -0.813 41.383 42.059 0.229 0.000 0.899 243 L HN 0.351 nan 8.230 nan 0.000 0.433 244 D N 0.166 120.655 120.400 0.147 0.000 2.144 244 D HA -0.183 4.456 4.640 -0.001 0.000 0.200 244 D C 2.114 178.504 176.300 0.150 0.000 0.978 244 D CA 1.105 55.182 54.000 0.130 0.000 0.833 244 D CB 0.009 40.859 40.800 0.083 0.000 0.961 244 D HN 0.259 nan 8.370 nan 0.000 0.470 245 K N 0.585 121.063 120.400 0.129 0.000 2.057 245 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 245 K C 2.290 178.985 176.600 0.159 0.000 1.049 245 K CA 0.592 56.949 56.287 0.116 0.000 0.931 245 K CB -0.039 32.508 32.500 0.078 0.000 0.714 245 K HN 0.076 nan 8.250 nan 0.000 0.440 246 L N 0.676 122.021 121.223 0.203 0.000 2.093 246 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 246 L C 2.611 179.856 176.870 0.624 0.000 1.085 246 L CA 1.174 56.204 54.840 0.317 0.000 0.755 246 L CB -0.354 41.742 42.059 0.062 0.000 0.904 246 L HN 0.221 nan 8.230 nan 0.000 0.435 247 K N 0.304 121.035 120.400 0.551 0.000 2.057 247 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 247 K C 1.939 178.781 176.600 0.405 0.000 1.049 247 K CA 1.459 57.976 56.287 0.383 0.000 0.931 247 K CB 0.068 32.575 32.500 0.012 0.000 0.714 247 K HN 0.248 nan 8.250 nan 0.000 0.440 248 N N 1.196 120.091 118.700 0.325 0.000 2.166 248 N HA -0.187 4.553 4.740 -0.001 0.000 0.186 248 N C 1.561 177.214 175.510 0.239 0.000 1.019 248 N CA 1.082 54.331 53.050 0.333 0.000 0.856 248 N CB -0.152 38.471 38.487 0.226 0.000 0.993 248 N HN 0.288 nan 8.380 nan 0.000 0.426 249 K N -0.300 120.184 120.400 0.139 0.000 2.057 249 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 249 K C 1.398 177.859 176.600 -0.232 0.000 1.049 249 K CA 1.245 57.452 56.287 -0.133 0.000 0.931 249 K CB -0.096 32.222 32.500 -0.304 0.000 0.714 249 K HN 0.216 nan 8.250 nan 0.000 0.440 250 W N -1.233 120.240 121.300 0.287 0.000 2.996 250 W HA 0.114 4.774 4.660 -0.001 0.000 0.270 250 W C 1.847 178.389 176.519 0.039 0.000 1.280 250 W CA -0.748 56.700 57.345 0.172 0.000 1.549 250 W CB 0.151 29.723 29.460 0.188 0.000 1.079 250 W HN 0.153 nan 8.180 nan 0.000 0.629 251 W N -1.915 119.385 121.300 -0.001 0.000 2.678 251 W HA -0.019 4.640 4.660 -0.001 0.000 0.282 251 W C 1.397 177.654 176.519 -0.435 0.000 1.137 251 W CA 0.867 57.989 57.345 -0.372 0.000 1.515 251 W CB -0.606 28.232 29.460 -1.037 0.000 1.101 251 W HN -0.114 nan 8.180 nan 0.000 0.564 252 Y N 0.023 120.524 120.300 0.335 0.000 2.559 252 Y HA 0.037 4.586 4.550 -0.001 0.000 0.279 252 Y C 1.922 177.883 175.900 0.101 0.000 1.117 252 Y CA 0.162 58.374 58.100 0.187 0.000 1.263 252 Y CB -1.026 37.533 38.460 0.165 0.000 1.230 252 Y HN -0.244 nan 8.280 nan 0.000 0.528 253 D N 0.877 121.393 120.400 0.194 0.000 2.182 253 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 253 D C 0.989 177.311 176.300 0.038 0.000 0.986 253 D CA 1.424 55.472 54.000 0.080 0.000 0.847 253 D CB -0.172 40.632 40.800 0.007 0.000 0.942 253 D HN 0.296 nan 8.370 nan 0.000 0.467 254 K N 0.386 120.805 120.400 0.033 0.000 2.493 254 K HA 0.251 4.571 4.320 -0.001 0.000 0.207 254 K C 0.771 177.386 176.600 0.024 0.000 1.033 254 K CA -0.311 55.986 56.287 0.016 0.000 1.161 254 K CB 1.023 33.532 32.500 0.015 0.000 0.873 254 K HN -0.027 nan 8.250 nan 0.000 0.491 255 G N 1.037 109.869 108.800 0.054 0.000 2.491 255 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.242 255 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.242 255 G C 0.049 174.960 174.900 0.018 0.000 1.266 255 G CA -0.234 44.893 45.100 0.044 0.000 0.844 255 G HN 0.297 nan 8.290 nan 0.000 0.571 256 E N 0.018 120.213 120.200 -0.008 0.000 2.601 256 E HA 0.143 4.493 4.350 -0.001 0.000 0.219 256 E C 0.069 176.668 176.600 -0.001 0.000 0.964 256 E CA -0.268 56.127 56.400 -0.008 0.000 1.050 256 E CB 0.675 30.358 29.700 -0.028 0.000 1.068 256 E HN 0.402 nan 8.360 nan 0.000 0.496 257 c N 0.000 118.605 118.600 0.009 0.000 2.653 257 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 257 c CA 0.000 56.337 56.329 0.014 0.000 1.963 257 c CB 0.000 42.517 42.510 0.011 0.000 2.134 257 c HN 0.000 nan 8.230 nan 0.000 0.568