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 2zmw_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVIKPEMKM RYYMDGSVNG HEFTIEGEGT GRPYEGHQEM TLRVTMAKGG DATA SEQUENCE PMPFAFDLVS HVXXXXHRPF TKYPEEIPDY FKQAFPEGLS WERSLEFEDG DATA SEQUENCE GSASVSAHIS LRGNTFYHKS KFTGVNFPAD GPIMQNQSVD WEPSTEKITA DATA SEQUENCE SDGVLKGDVT MYLKLEGGGN HKCQFKTTYK AAKKILKMPG SHYISHRLVR DATA SEQUENCE KTEGNITELV EDAVAHS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.104 176.094 0.017 0.000 1.182 2 V CA 0.000 62.307 62.300 0.012 0.000 1.235 2 V CB 0.000 31.831 31.823 0.014 0.000 1.184 3 S N 2.431 118.144 115.700 0.023 0.000 2.446 3 S HA 0.408 4.878 4.470 -0.000 0.000 0.230 3 S C 0.384 175.008 174.600 0.040 0.000 1.051 3 S CA -0.041 58.181 58.200 0.037 0.000 1.113 3 S CB 1.501 64.721 63.200 0.033 0.000 1.184 3 S HN 0.616 nan 8.310 nan 0.000 0.435 4 V N 3.960 123.906 119.914 0.053 0.000 2.295 4 V HA 0.001 4.121 4.120 -0.000 0.000 0.246 4 V C 0.767 176.862 176.094 0.002 0.000 1.049 4 V CA 1.272 63.596 62.300 0.040 0.000 1.024 4 V CB -0.251 31.623 31.823 0.086 0.000 0.648 4 V HN 0.759 nan 8.190 nan 0.000 0.447 5 I N 0.618 121.224 120.570 0.060 0.000 2.382 5 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 5 I C -0.012 176.206 176.117 0.170 0.000 1.002 5 I CA -0.577 60.740 61.300 0.027 0.000 1.135 5 I CB 1.224 39.222 38.000 -0.004 0.000 1.288 5 I HN 0.181 nan 8.210 nan 0.000 0.448 6 K N 6.646 127.108 120.400 0.103 0.000 2.090 6 K HA 0.396 4.716 4.320 -0.000 0.000 0.249 6 K C -1.525 175.227 176.600 0.254 0.000 0.995 6 K CA -1.445 54.949 56.287 0.178 0.000 0.914 6 K CB 1.242 33.791 32.500 0.081 0.000 1.057 6 K HN 0.155 nan 8.250 nan 0.000 0.462 7 P HA -0.155 nan 4.420 nan 0.000 0.218 7 P C -0.900 176.522 177.300 0.203 0.000 1.146 7 P CA 1.387 64.666 63.100 0.298 0.000 0.813 7 P CB 0.292 32.102 31.700 0.183 0.000 0.778 8 E N -0.864 119.426 120.200 0.151 0.000 2.234 8 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 8 E C -0.417 176.254 176.600 0.118 0.000 0.877 8 E CA -0.601 55.883 56.400 0.139 0.000 0.758 8 E CB 1.510 31.271 29.700 0.101 0.000 1.170 8 E HN -0.121 nan 8.360 nan 0.000 0.415 9 M N 1.386 121.089 119.600 0.171 0.000 2.664 9 M HA 0.476 4.956 4.480 -0.000 0.000 0.279 9 M C -0.721 175.671 176.300 0.154 0.000 1.275 9 M CA -0.733 54.654 55.300 0.145 0.000 0.829 9 M CB 2.148 34.877 32.600 0.214 0.000 1.727 9 M HN 0.299 nan 8.290 nan 0.000 0.459 10 K N 0.676 121.120 120.400 0.072 0.000 2.238 10 K HA 0.886 5.206 4.320 -0.000 0.000 0.239 10 K C -1.299 175.297 176.600 -0.006 0.000 0.987 10 K CA -0.749 55.544 56.287 0.011 0.000 0.857 10 K CB 2.069 34.543 32.500 -0.044 0.000 1.154 10 K HN 0.482 nan 8.250 nan 0.000 0.439 11 M N 0.877 120.407 119.600 -0.116 0.000 2.433 11 M HA 0.428 4.908 4.480 -0.000 0.000 0.290 11 M C -1.097 174.963 176.300 -0.400 0.000 1.173 11 M CA -0.380 54.754 55.300 -0.276 0.000 0.905 11 M CB 2.505 34.852 32.600 -0.422 0.000 1.692 11 M HN 0.291 nan 8.290 nan 0.000 0.462 12 R N 1.414 121.618 120.500 -0.493 0.000 2.513 12 R HA 0.673 5.013 4.340 -0.000 0.000 0.301 12 R C -1.780 174.372 176.300 -0.247 0.000 0.968 12 R CA -0.721 55.220 56.100 -0.265 0.000 0.872 12 R CB 1.901 32.132 30.300 -0.115 0.000 1.177 12 R HN 0.619 nan 8.270 nan 0.000 0.444 13 Y N 1.519 121.937 120.300 0.197 0.000 2.429 13 Y HA 0.420 4.970 4.550 -0.000 0.000 0.342 13 Y C -0.673 175.408 175.900 0.301 0.000 1.004 13 Y CA -0.925 57.316 58.100 0.235 0.000 1.075 13 Y CB 1.760 40.280 38.460 0.100 0.000 1.214 13 Y HN 0.482 nan 8.280 nan 0.000 0.455 14 Y N 4.254 124.775 120.300 0.369 0.000 2.362 14 Y HA 0.560 5.110 4.550 -0.000 0.000 0.326 14 Y C -1.436 174.604 175.900 0.233 0.000 1.083 14 Y CA -1.303 56.952 58.100 0.257 0.000 1.073 14 Y CB 1.556 40.138 38.460 0.204 0.000 1.211 14 Y HN 0.729 nan 8.280 nan 0.000 0.433 15 M N 5.775 125.062 119.600 -0.521 0.000 2.395 15 M HA 0.482 4.962 4.480 -0.000 0.000 0.307 15 M C -2.047 173.946 176.300 -0.511 0.000 1.091 15 M CA -0.478 54.632 55.300 -0.316 0.000 0.919 15 M CB 1.616 34.173 32.600 -0.072 0.000 1.662 15 M HN 0.637 nan 8.290 nan 0.000 0.440 16 D N 3.508 123.743 120.400 -0.274 0.000 2.349 16 D HA 0.682 5.322 4.640 -0.000 0.000 0.232 16 D C -0.444 175.677 176.300 -0.297 0.000 1.071 16 D CA 0.208 54.071 54.000 -0.228 0.000 0.832 16 D CB 1.941 42.722 40.800 -0.031 0.000 1.086 16 D HN 0.859 nan 8.370 nan 0.000 0.504 17 G N -0.055 108.358 108.800 -0.645 0.000 2.725 17 G HA2 0.673 4.633 3.960 -0.000 0.000 0.288 17 G HA3 0.673 4.633 3.960 -0.000 0.000 0.288 17 G C -1.295 172.996 174.900 -1.014 0.000 1.399 17 G CA -0.789 43.802 45.100 -0.847 0.000 0.859 17 G HN 0.413 nan 8.290 nan 0.000 0.479 18 S N -2.083 113.360 115.700 -0.429 0.000 2.542 18 S HA 0.663 5.133 4.470 -0.000 0.000 0.276 18 S C -1.702 173.026 174.600 0.213 0.000 1.148 18 S CA -0.682 57.490 58.200 -0.048 0.000 0.886 18 S CB 1.589 64.771 63.200 -0.030 0.000 1.109 18 S HN 1.875 nan 8.310 nan 0.000 0.458 19 V N 2.511 122.579 119.914 0.256 0.000 2.569 19 V HA 0.632 4.752 4.120 -0.000 0.000 0.301 19 V C -0.486 175.734 176.094 0.210 0.000 1.044 19 V CA -0.404 61.982 62.300 0.143 0.000 0.874 19 V CB 1.085 32.720 31.823 -0.314 0.000 1.002 19 V HN 1.121 nan 8.190 nan 0.000 0.424 20 N N 4.707 123.538 118.700 0.218 0.000 2.721 20 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 20 N C 1.059 176.597 175.510 0.047 0.000 1.072 20 N CA 2.190 55.353 53.050 0.188 0.000 0.710 20 N CB -1.156 37.496 38.487 0.276 0.000 0.993 20 N HN 1.902 nan 8.380 nan 0.000 0.547 21 G N -1.871 106.943 108.800 0.024 0.000 2.179 21 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 21 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 21 G C -0.260 174.573 174.900 -0.113 0.000 0.977 21 G CA 0.441 45.497 45.100 -0.073 0.000 0.641 21 G HN 0.672 nan 8.290 nan 0.000 0.533 22 H N 1.887 121.037 119.070 0.133 0.000 2.705 22 H HA 0.322 4.877 4.556 -0.000 0.000 0.291 22 H C 0.147 175.629 175.328 0.257 0.000 1.085 22 H CA -0.118 56.044 56.048 0.190 0.000 1.357 22 H CB 0.720 30.623 29.762 0.235 0.000 1.419 22 H HN 0.430 nan 8.280 nan 0.000 0.462 23 E N 4.151 124.505 120.200 0.258 0.000 2.331 23 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 23 E C 0.002 176.763 176.600 0.269 0.000 1.036 23 E CA -0.393 56.092 56.400 0.141 0.000 0.864 23 E CB 1.407 31.140 29.700 0.056 0.000 1.035 23 E HN 0.472 nan 8.360 nan 0.000 0.408 24 F N -2.119 117.891 119.950 0.099 0.000 2.773 24 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 24 F C -1.009 174.812 175.800 0.035 0.000 1.160 24 F CA -1.112 56.941 58.000 0.087 0.000 0.920 24 F CB 1.267 40.350 39.000 0.139 0.000 1.323 24 F HN 0.269 nan 8.300 nan 0.000 0.457 25 T N 0.367 115.073 114.554 0.253 0.000 2.900 25 T HA 0.827 5.177 4.350 -0.000 0.000 0.295 25 T C -1.404 173.394 174.700 0.163 0.000 1.044 25 T CA -0.692 61.436 62.100 0.047 0.000 0.995 25 T CB 1.921 70.790 68.868 0.001 0.000 1.072 25 T HN 0.725 nan 8.240 nan 0.000 0.473 26 I N 1.694 122.275 120.570 0.019 0.000 2.465 26 I HA 0.552 4.722 4.170 -0.000 0.000 0.291 26 I C -0.061 176.072 176.117 0.027 0.000 1.014 26 I CA -0.859 60.492 61.300 0.086 0.000 1.093 26 I CB 1.723 39.800 38.000 0.129 0.000 1.267 26 I HN 0.863 nan 8.210 nan 0.000 0.431 27 E N 2.964 123.236 120.200 0.120 0.000 2.314 27 E HA 0.803 5.153 4.350 -0.000 0.000 0.272 27 E C -0.479 176.235 176.600 0.191 0.000 0.884 27 E CA -0.854 55.667 56.400 0.202 0.000 0.753 27 E CB 3.349 33.190 29.700 0.235 0.000 1.213 27 E HN 0.858 nan 8.360 nan 0.000 0.432 28 G N 1.288 110.243 108.800 0.259 0.000 2.495 28 G HA2 0.473 4.433 3.960 -0.000 0.000 0.294 28 G HA3 0.473 4.433 3.960 -0.000 0.000 0.294 28 G C -1.747 173.333 174.900 0.299 0.000 1.397 28 G CA -0.715 44.528 45.100 0.239 0.000 0.790 28 G HN 0.440 nan 8.290 nan 0.000 0.486 29 E N -0.783 119.561 120.200 0.240 0.000 2.390 29 E HA 0.751 5.101 4.350 -0.000 0.000 0.277 29 E C -0.353 176.339 176.600 0.154 0.000 0.939 29 E CA -0.629 55.865 56.400 0.157 0.000 0.769 29 E CB 1.762 31.506 29.700 0.074 0.000 1.251 29 E HN 1.552 nan 8.360 nan 0.000 0.450 30 G N 0.007 108.859 108.800 0.088 0.000 2.663 30 G HA2 0.704 4.664 3.960 -0.000 0.000 0.299 30 G HA3 0.704 4.664 3.960 -0.000 0.000 0.299 30 G C -1.191 173.692 174.900 -0.027 0.000 1.372 30 G CA -0.138 44.989 45.100 0.045 0.000 0.781 30 G HN 0.865 nan 8.290 nan 0.000 0.491 31 T N -3.177 111.343 114.554 -0.057 0.000 2.900 31 T HA 0.866 5.215 4.350 -0.000 0.000 0.303 31 T C -0.102 174.545 174.700 -0.089 0.000 1.142 31 T CA 0.054 62.134 62.100 -0.033 0.000 1.007 31 T CB 1.971 70.850 68.868 0.019 0.000 1.156 31 T HN 2.037 nan 8.240 nan 0.000 0.490 32 G N 0.732 109.540 108.800 0.013 0.000 2.645 32 G HA2 0.628 4.588 3.960 -0.000 0.000 0.292 32 G HA3 0.628 4.588 3.960 -0.000 0.000 0.292 32 G C -1.658 173.464 174.900 0.370 0.000 1.415 32 G CA -1.083 44.054 45.100 0.062 0.000 0.785 32 G HN 0.685 nan 8.290 nan 0.000 0.483 33 R N 0.968 121.720 120.500 0.421 0.000 2.363 33 R HA 0.299 4.639 4.340 -0.000 0.000 0.297 33 R C -2.260 174.222 176.300 0.304 0.000 1.208 33 R CA -1.654 54.646 56.100 0.333 0.000 1.121 33 R CB 1.926 32.387 30.300 0.268 0.000 1.124 33 R HN 0.207 nan 8.270 nan 0.000 0.561 34 P HA -0.178 nan 4.420 nan 0.000 0.215 34 P C 0.731 177.868 177.300 -0.272 0.000 1.163 34 P CA 1.544 64.408 63.100 -0.393 0.000 0.894 34 P CB 0.039 31.267 31.700 -0.786 0.000 0.791 35 Y N -0.630 119.716 120.300 0.076 0.000 2.509 35 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 35 Y C 1.872 177.842 175.900 0.116 0.000 1.133 35 Y CA 0.921 59.078 58.100 0.096 0.000 1.283 35 Y CB -0.890 37.614 38.460 0.073 0.000 1.001 35 Y HN 0.127 nan 8.280 nan 0.000 0.555 36 E N -0.940 119.395 120.200 0.226 0.000 2.481 36 E HA 0.190 4.540 4.350 -0.000 0.000 0.198 36 E C 1.292 178.007 176.600 0.193 0.000 1.027 36 E CA 0.303 56.817 56.400 0.191 0.000 0.900 36 E CB 0.292 30.093 29.700 0.169 0.000 0.993 36 E HN 0.400 nan 8.360 nan 0.000 0.482 37 G N 2.455 111.376 108.800 0.201 0.000 2.273 37 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 37 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 37 G C -0.318 174.724 174.900 0.238 0.000 1.047 37 G CA 1.004 46.223 45.100 0.199 0.000 0.869 37 G HN 0.468 nan 8.290 nan 0.000 0.502 38 H N -0.132 119.039 119.070 0.169 0.000 2.572 38 H HA 0.698 5.254 4.556 -0.000 0.000 0.359 38 H C -0.101 175.246 175.328 0.031 0.000 1.134 38 H CA -0.140 55.967 56.048 0.097 0.000 1.187 38 H CB 1.336 31.147 29.762 0.080 0.000 1.597 38 H HN 0.549 nan 8.280 nan 0.000 0.524 39 Q N 2.951 122.316 119.800 -0.725 0.000 2.391 39 Q HA 0.493 4.833 4.340 -0.000 0.000 0.279 39 Q C -1.544 174.100 176.000 -0.593 0.000 1.028 39 Q CA -1.133 54.278 55.803 -0.654 0.000 0.836 39 Q CB 2.846 31.137 28.738 -0.745 0.000 1.414 39 Q HN 0.664 nan 8.270 nan 0.000 0.397 40 E N 2.927 122.908 120.200 -0.365 0.000 2.340 40 E HA 0.704 5.054 4.350 -0.000 0.000 0.273 40 E C -0.821 175.709 176.600 -0.117 0.000 0.891 40 E CA -0.784 55.498 56.400 -0.198 0.000 0.757 40 E CB 2.632 32.283 29.700 -0.083 0.000 1.231 40 E HN 0.712 nan 8.360 nan 0.000 0.439 41 M N -0.958 118.593 119.600 -0.081 0.000 2.833 41 M HA 0.572 5.052 4.480 -0.000 0.000 0.270 41 M C -1.599 174.672 176.300 -0.048 0.000 1.209 41 M CA -0.743 54.541 55.300 -0.028 0.000 0.826 41 M CB 2.300 34.904 32.600 0.006 0.000 1.657 41 M HN 0.282 nan 8.290 nan 0.000 0.492 42 T N 2.239 116.782 114.554 -0.019 0.000 2.841 42 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 42 T C -0.955 173.725 174.700 -0.033 0.000 0.991 42 T CA -0.547 61.522 62.100 -0.052 0.000 0.966 42 T CB 1.525 70.373 68.868 -0.032 0.000 0.962 42 T HN 0.550 nan 8.240 nan 0.000 0.438 43 L N 3.080 124.245 121.223 -0.096 0.000 2.365 43 L HA 0.650 4.990 4.340 -0.000 0.000 0.273 43 L C 0.043 176.869 176.870 -0.073 0.000 1.000 43 L CA -0.970 53.845 54.840 -0.043 0.000 0.819 43 L CB 2.102 44.164 42.059 0.006 0.000 1.284 43 L HN 0.353 nan 8.230 nan 0.000 0.418 44 R N 1.969 122.473 120.500 0.006 0.000 2.437 44 R HA 0.623 4.963 4.340 -0.000 0.000 0.310 44 R C -1.230 175.094 176.300 0.041 0.000 0.955 44 R CA -0.766 55.332 56.100 -0.004 0.000 0.851 44 R CB 2.320 32.630 30.300 0.017 0.000 1.161 44 R HN 0.279 nan 8.270 nan 0.000 0.446 45 V N 2.760 122.680 119.914 0.009 0.000 2.394 45 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 45 V C 0.004 176.115 176.094 0.028 0.000 1.031 45 V CA -0.359 61.959 62.300 0.031 0.000 0.881 45 V CB 1.739 33.522 31.823 -0.067 0.000 0.982 45 V HN 0.750 nan 8.190 nan 0.000 0.451 46 T N 6.448 121.062 114.554 0.100 0.000 2.833 46 T HA 0.457 4.807 4.350 -0.000 0.000 0.297 46 T C -0.097 174.698 174.700 0.159 0.000 1.015 46 T CA -0.572 61.587 62.100 0.099 0.000 0.963 46 T CB 0.856 69.785 68.868 0.102 0.000 0.955 46 T HN 0.362 nan 8.240 nan 0.000 0.449 47 M N 2.295 121.969 119.600 0.124 0.000 2.238 47 M HA 0.330 4.810 4.480 -0.000 0.000 0.347 47 M C 1.642 178.034 176.300 0.153 0.000 1.173 47 M CA -0.769 54.637 55.300 0.178 0.000 1.147 47 M CB 0.107 32.777 32.600 0.116 0.000 1.547 47 M HN 0.744 nan 8.290 nan 0.000 0.455 48 A N 3.908 126.833 122.820 0.174 0.000 1.940 48 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 48 A C 1.662 179.305 177.584 0.099 0.000 1.176 48 A CA 1.641 53.752 52.037 0.123 0.000 0.631 48 A CB -0.284 18.784 19.000 0.112 0.000 0.814 48 A HN 0.833 nan 8.150 nan 0.000 0.446 49 K N -0.793 119.671 120.400 0.108 0.000 2.410 49 K HA 0.361 4.681 4.320 -0.000 0.000 0.200 49 K C 0.771 177.411 176.600 0.068 0.000 1.023 49 K CA 0.297 56.634 56.287 0.084 0.000 1.149 49 K CB -0.056 32.500 32.500 0.093 0.000 0.859 49 K HN 0.652 nan 8.250 nan 0.000 0.514 50 G N 0.766 109.607 108.800 0.068 0.000 2.855 50 G HA2 0.043 4.003 3.960 -0.000 0.000 0.352 50 G HA3 0.043 4.003 3.960 -0.000 0.000 0.352 50 G C 0.170 175.088 174.900 0.031 0.000 1.415 50 G CA -0.640 44.487 45.100 0.045 0.000 0.871 50 G HN 0.622 nan 8.290 nan 0.000 0.543 51 G N -1.151 107.654 108.800 0.007 0.000 2.757 51 G HA2 0.361 4.321 3.960 -0.000 0.000 0.638 51 G HA3 0.361 4.321 3.960 -0.000 0.000 0.638 51 G C -1.760 173.112 174.900 -0.046 0.000 1.344 51 G CA 0.537 45.628 45.100 -0.015 0.000 0.855 51 G HN 1.641 nan 8.290 nan 0.000 0.537 52 P HA 0.394 nan 4.420 nan 0.000 0.274 52 P C 0.568 177.757 177.300 -0.185 0.000 1.231 52 P CA -0.277 62.747 63.100 -0.128 0.000 0.790 52 P CB 0.619 32.245 31.700 -0.124 0.000 0.951 53 M N 2.613 122.041 119.600 -0.287 0.000 2.246 53 M HA 0.232 4.712 4.480 -0.000 0.000 0.350 53 M C -1.748 174.263 176.300 -0.483 0.000 1.406 53 M CA -1.227 53.783 55.300 -0.482 0.000 1.089 53 M CB 0.134 32.253 32.600 -0.801 0.000 1.782 53 M HN 0.134 nan 8.290 nan 0.000 0.457 54 P HA 0.151 nan 4.420 nan 0.000 0.255 54 P C -1.237 175.981 177.300 -0.136 0.000 1.427 54 P CA 0.277 63.212 63.100 -0.276 0.000 0.863 54 P CB -0.720 30.712 31.700 -0.447 0.000 1.444 55 F N -2.819 116.960 119.950 -0.286 0.000 2.668 55 F HA 0.761 5.288 4.527 0.000 0.000 0.309 55 F C -0.931 174.716 175.800 -0.256 0.000 1.117 55 F CA -2.124 55.700 58.000 -0.293 0.000 0.951 55 F CB 0.492 39.277 39.000 -0.358 0.000 1.323 55 F HN -0.174 nan 8.300 nan 0.000 0.451 56 A N 1.707 124.470 122.820 -0.095 0.000 2.477 56 A HA 0.270 4.590 4.320 -0.000 0.000 0.246 56 A C 0.370 177.935 177.584 -0.032 0.000 1.078 56 A CA -0.237 51.729 52.037 -0.119 0.000 0.770 56 A CB -0.282 18.637 19.000 -0.134 0.000 1.011 56 A HN 0.961 nan 8.150 nan 0.000 0.494 57 F N 1.251 121.078 119.950 -0.206 0.000 2.333 57 F HA -0.147 4.380 4.527 0.000 0.000 0.300 57 F C 1.596 177.400 175.800 0.007 0.000 1.083 57 F CA 2.028 59.944 58.000 -0.140 0.000 1.395 57 F CB 0.090 38.984 39.000 -0.176 0.000 1.056 57 F HN 0.729 nan 8.300 nan 0.000 0.529 58 D N 0.321 120.749 120.400 0.046 0.000 2.221 58 D HA -0.212 4.428 4.640 -0.000 0.000 0.204 58 D C 2.287 178.786 176.300 0.332 0.000 0.982 58 D CA 1.097 55.123 54.000 0.045 0.000 0.857 58 D CB -0.378 40.176 40.800 -0.410 0.000 0.934 58 D HN 0.336 nan 8.370 nan 0.000 0.475 59 L N 0.868 122.196 121.223 0.175 0.000 2.187 59 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 59 L C 1.991 179.026 176.870 0.276 0.000 1.100 59 L CA 1.364 56.390 54.840 0.309 0.000 0.765 59 L CB -0.010 42.023 42.059 -0.043 0.000 0.904 59 L HN 0.053 nan 8.230 nan 0.000 0.437 60 V N -5.214 114.581 119.914 -0.198 0.000 3.502 60 V HA 0.204 4.324 4.120 -0.000 0.000 0.288 60 V C 2.069 177.823 176.094 -0.566 0.000 1.461 60 V CA 0.546 62.500 62.300 -0.576 0.000 1.029 60 V CB -0.446 30.872 31.823 -0.841 0.000 0.843 60 V HN 0.420 nan 8.190 nan 0.000 0.438 61 S N 2.113 117.627 115.700 -0.309 0.000 2.383 61 S HA -0.324 4.146 4.470 -0.000 0.000 0.229 61 S C 1.972 176.583 174.600 0.017 0.000 1.030 61 S CA 1.891 60.069 58.200 -0.038 0.000 1.002 61 S CB -1.275 62.123 63.200 0.330 0.000 0.829 61 S HN 0.932 nan 8.310 nan 0.000 0.467 62 H N 0.831 120.001 119.070 0.167 0.000 2.561 62 H HA 0.269 4.825 4.556 0.000 0.000 0.278 62 H C 0.774 176.150 175.328 0.079 0.000 1.014 62 H CA 0.483 56.572 56.048 0.068 0.000 1.211 62 H CB -0.981 28.812 29.762 0.052 0.000 1.365 62 H HN 0.320 nan 8.280 nan 0.000 0.594 69 R N 0.501 120.967 120.500 -0.056 0.000 2.200 69 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 69 R C -1.224 174.960 176.300 -0.193 0.000 1.127 69 R CA 0.348 56.174 56.100 -0.456 0.000 0.989 69 R CB -0.882 28.416 30.300 -1.670 0.000 0.869 69 R HN 0.413 nan 8.270 nan 0.000 0.459 70 P HA -0.117 nan 4.420 nan 0.000 0.221 70 P C 0.088 177.206 177.300 -0.303 0.000 1.145 70 P CA 0.985 64.025 63.100 -0.099 0.000 0.795 70 P CB -0.067 31.415 31.700 -0.364 0.000 0.775 71 F N -0.074 119.835 119.950 -0.069 0.000 2.606 71 F HA 0.202 4.729 4.527 -0.000 0.000 0.347 71 F C 0.421 176.220 175.800 -0.001 0.000 1.207 71 F CA 0.224 58.184 58.000 -0.067 0.000 1.306 71 F CB -0.637 38.295 39.000 -0.112 0.000 1.657 71 F HN -0.300 nan 8.300 nan 0.000 0.606 72 T N 0.258 114.898 114.554 0.145 0.000 2.921 72 T HA 0.198 4.548 4.350 -0.000 0.000 0.297 72 T C -0.531 174.310 174.700 0.235 0.000 1.013 72 T CA -1.036 61.173 62.100 0.182 0.000 0.990 72 T CB 1.929 70.957 68.868 0.266 0.000 1.023 72 T HN 0.156 nan 8.240 nan 0.000 0.447 73 K N 2.939 123.426 120.400 0.145 0.000 2.338 73 K HA 0.253 4.573 4.320 -0.000 0.000 0.290 73 K C -1.290 175.376 176.600 0.109 0.000 1.069 73 K CA -0.237 56.144 56.287 0.157 0.000 0.941 73 K CB 0.199 32.764 32.500 0.109 0.000 1.023 73 K HN 0.546 nan 8.250 nan 0.000 0.477 74 Y N 5.442 125.813 120.300 0.118 0.000 2.331 74 Y HA 0.275 4.825 4.550 -0.000 0.000 0.338 74 Y C -1.665 174.283 175.900 0.080 0.000 0.992 74 Y CA -2.031 56.126 58.100 0.095 0.000 1.121 74 Y CB 1.172 39.689 38.460 0.095 0.000 1.184 74 Y HN 0.612 nan 8.280 nan 0.000 0.469 75 P HA 0.063 nan 4.420 nan 0.000 0.274 75 P C -0.049 177.327 177.300 0.125 0.000 1.231 75 P CA -0.328 62.834 63.100 0.104 0.000 0.790 75 P CB 1.147 32.881 31.700 0.056 0.000 0.951 76 E N 0.802 121.056 120.200 0.090 0.000 2.401 76 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 76 E C 0.579 177.212 176.600 0.056 0.000 1.023 76 E CA 1.065 57.509 56.400 0.073 0.000 0.859 76 E CB -0.276 29.452 29.700 0.048 0.000 0.780 76 E HN 0.399 nan 8.360 nan 0.000 0.523 77 E N 0.677 120.908 120.200 0.051 0.000 2.216 77 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 77 E C 0.184 176.799 176.600 0.026 0.000 0.988 77 E CA 0.514 56.934 56.400 0.034 0.000 0.834 77 E CB 0.214 29.931 29.700 0.030 0.000 0.772 77 E HN 0.286 nan 8.360 nan 0.000 0.479 78 I N 2.037 122.634 120.570 0.044 0.000 2.355 78 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 78 I C -2.400 173.757 176.117 0.067 0.000 0.999 78 I CA -3.570 57.741 61.300 0.017 0.000 1.163 78 I CB 0.810 38.768 38.000 -0.070 0.000 1.316 78 I HN -0.257 nan 8.210 nan 0.000 0.454 79 P HA -0.008 nan 4.420 nan 0.000 0.266 79 P C -0.258 176.907 177.300 -0.225 0.000 1.195 79 P CA 0.108 63.170 63.100 -0.065 0.000 0.768 79 P CB 0.655 32.329 31.700 -0.043 0.000 0.838 80 D N 2.296 122.492 120.400 -0.340 0.000 2.479 80 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 80 D C 0.688 176.735 176.300 -0.421 0.000 1.131 80 D CA -0.353 53.216 54.000 -0.719 0.000 0.916 80 D CB -0.060 40.440 40.800 -0.500 0.000 1.022 80 D HN 0.348 nan 8.370 nan 0.000 0.515 81 Y N 3.821 123.744 120.300 -0.627 0.000 2.165 81 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 81 Y C 1.281 176.927 175.900 -0.423 0.000 1.155 81 Y CA 1.762 59.541 58.100 -0.534 0.000 1.164 81 Y CB -0.097 37.944 38.460 -0.700 0.000 0.978 81 Y HN 0.300 nan 8.280 nan 0.000 0.513 82 F N 0.369 120.351 119.950 0.053 0.000 2.134 82 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 82 F C 2.244 178.115 175.800 0.118 0.000 1.097 82 F CA 1.633 59.687 58.000 0.089 0.000 1.264 82 F CB -0.753 38.307 39.000 0.100 0.000 1.001 82 F HN -0.086 nan 8.300 nan 0.000 0.479 83 K N -0.093 120.422 120.400 0.191 0.000 2.167 83 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 83 K C 1.980 178.682 176.600 0.170 0.000 1.052 83 K CA 0.776 57.190 56.287 0.212 0.000 0.956 83 K CB -0.276 32.268 32.500 0.074 0.000 0.735 83 K HN 0.351 nan 8.250 nan 0.000 0.451 84 Q N 0.206 120.000 119.800 -0.010 0.000 2.224 84 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 84 Q C 1.891 177.809 176.000 -0.136 0.000 0.970 84 Q CA 0.975 56.730 55.803 -0.080 0.000 0.865 84 Q CB -0.003 28.629 28.738 -0.177 0.000 0.922 84 Q HN 0.301 nan 8.270 nan 0.000 0.445 85 A N -0.068 122.619 122.820 -0.222 0.000 2.172 85 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 85 A C 0.292 177.608 177.584 -0.446 0.000 1.154 85 A CA 0.627 52.433 52.037 -0.385 0.000 0.701 85 A CB -0.066 18.653 19.000 -0.468 0.000 0.789 85 A HN 0.150 nan 8.150 nan 0.000 0.465 86 F N -0.942 119.028 119.950 0.033 0.000 2.440 86 F HA 0.402 4.929 4.527 -0.000 0.000 0.328 86 F C -1.037 174.785 175.800 0.036 0.000 1.070 86 F CA -1.961 56.085 58.000 0.077 0.000 1.011 86 F CB 0.975 40.070 39.000 0.158 0.000 1.226 86 F HN -0.118 nan 8.300 nan 0.000 0.491 87 P HA -0.047 nan 4.420 nan 0.000 0.237 87 P C 0.537 177.942 177.300 0.175 0.000 1.178 87 P CA 0.898 64.171 63.100 0.289 0.000 0.766 87 P CB 0.277 32.075 31.700 0.163 0.000 0.876 88 E N 0.757 120.966 120.200 0.013 0.000 2.097 88 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 88 E C 1.290 177.828 176.600 -0.104 0.000 1.000 88 E CA 1.740 58.110 56.400 -0.051 0.000 0.804 88 E CB -0.694 28.951 29.700 -0.092 0.000 0.740 88 E HN 0.422 nan 8.360 nan 0.000 0.454 89 G N -1.063 107.514 108.800 -0.372 0.000 2.375 89 G HA2 0.198 4.158 3.960 -0.000 0.000 0.663 89 G HA3 0.198 4.158 3.960 -0.000 0.000 0.663 89 G C -1.963 172.628 174.900 -0.515 0.000 1.391 89 G CA -0.605 44.245 45.100 -0.417 0.000 0.949 89 G HN 0.177 nan 8.290 nan 0.000 0.646 90 L N 0.233 121.279 121.223 -0.294 0.000 2.422 90 L HA 0.933 5.273 4.340 -0.000 0.000 0.264 90 L C -0.129 176.843 176.870 0.170 0.000 0.984 90 L CA -0.383 54.442 54.840 -0.024 0.000 0.819 90 L CB 2.363 44.479 42.059 0.096 0.000 1.330 90 L HN 0.952 nan 8.230 nan 0.000 0.410 91 S N 3.416 119.247 115.700 0.219 0.000 2.570 91 S HA 0.849 5.319 4.470 -0.000 0.000 0.286 91 S C -1.815 172.941 174.600 0.261 0.000 1.099 91 S CA -0.535 57.752 58.200 0.144 0.000 0.913 91 S CB 1.649 64.935 63.200 0.144 0.000 1.085 91 S HN 0.730 nan 8.310 nan 0.000 0.480 92 W N 0.642 121.940 121.300 -0.002 0.000 3.118 92 W HA 0.731 5.391 4.660 -0.001 0.000 0.328 92 W C -1.701 174.734 176.519 -0.140 0.000 1.239 92 W CA -0.788 56.525 57.345 -0.053 0.000 1.176 92 W CB 0.604 30.069 29.460 0.008 0.000 1.433 92 W HN 0.579 nan 8.180 nan 0.000 0.562 93 E N 1.894 122.202 120.200 0.180 0.000 2.272 93 E HA 0.591 4.940 4.350 -0.000 0.000 0.269 93 E C -1.172 175.507 176.600 0.131 0.000 0.877 93 E CA -1.019 55.411 56.400 0.050 0.000 0.755 93 E CB 3.494 33.166 29.700 -0.047 0.000 1.192 93 E HN 0.400 nan 8.360 nan 0.000 0.422 94 R N 1.351 121.925 120.500 0.123 0.000 2.604 94 R HA 0.446 4.786 4.340 -0.000 0.000 0.281 94 R C -1.447 174.800 176.300 -0.088 0.000 1.020 94 R CA -0.501 55.612 56.100 0.023 0.000 0.899 94 R CB 1.563 31.927 30.300 0.107 0.000 1.205 94 R HN 0.681 nan 8.270 nan 0.000 0.450 95 S N 3.756 119.368 115.700 -0.147 0.000 2.501 95 S HA 0.676 5.145 4.470 -0.000 0.000 0.301 95 S C -0.878 173.588 174.600 -0.223 0.000 1.096 95 S CA -0.817 57.289 58.200 -0.156 0.000 1.063 95 S CB 1.651 64.785 63.200 -0.111 0.000 1.042 95 S HN 0.336 nan 8.310 nan 0.000 0.494 96 L N 1.738 122.846 121.223 -0.192 0.000 2.365 96 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 96 L C -0.345 176.468 176.870 -0.095 0.000 1.000 96 L CA -0.199 54.512 54.840 -0.216 0.000 0.819 96 L CB 1.906 43.854 42.059 -0.185 0.000 1.284 96 L HN 0.821 nan 8.230 nan 0.000 0.418 97 E N 3.060 123.172 120.200 -0.148 0.000 2.235 97 E HA 0.420 4.770 4.350 -0.000 0.000 0.252 97 E C -1.360 175.176 176.600 -0.106 0.000 0.886 97 E CA -0.340 56.021 56.400 -0.066 0.000 0.767 97 E CB 1.364 31.025 29.700 -0.064 0.000 1.205 97 E HN 0.233 nan 8.360 nan 0.000 0.421 98 F N 1.618 121.609 119.950 0.068 0.000 2.379 98 F HA 0.104 4.631 4.527 -0.001 0.000 0.332 98 F C 1.946 177.744 175.800 -0.004 0.000 1.096 98 F CA -0.397 57.680 58.000 0.129 0.000 1.105 98 F CB 1.014 40.218 39.000 0.341 0.000 1.189 98 F HN 0.516 nan 8.300 nan 0.000 0.515 99 E N -0.201 120.016 120.200 0.029 0.000 2.267 99 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 99 E C 0.536 177.136 176.600 -0.001 0.000 0.998 99 E CA 1.633 57.986 56.400 -0.079 0.000 0.830 99 E CB -0.423 29.140 29.700 -0.228 0.000 0.751 99 E HN 0.683 nan 8.360 nan 0.000 0.491 100 D N -0.685 119.779 120.400 0.107 0.000 2.342 100 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 100 D C 1.281 177.625 176.300 0.073 0.000 1.101 100 D CA 0.388 54.464 54.000 0.126 0.000 0.837 100 D CB 0.627 41.567 40.800 0.233 0.000 0.938 100 D HN 0.343 nan 8.370 nan 0.000 0.508 101 G N -0.789 108.040 108.800 0.048 0.000 2.254 101 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.225 101 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.225 101 G C 0.727 175.544 174.900 -0.138 0.000 1.003 101 G CA -0.142 44.942 45.100 -0.026 0.000 0.622 101 G HN 0.766 nan 8.290 nan 0.000 0.507 102 G N 0.346 108.995 108.800 -0.253 0.000 2.544 102 G HA2 0.624 4.584 3.960 -0.000 0.000 0.242 102 G HA3 0.624 4.584 3.960 -0.000 0.000 0.242 102 G C 0.310 174.893 174.900 -0.527 0.000 1.247 102 G CA 1.447 45.983 45.100 -0.939 0.000 0.840 102 G HN 1.817 nan 8.290 nan 0.000 0.578 103 S N -0.699 114.628 115.700 -0.622 0.000 2.625 103 S HA 0.876 5.346 4.470 -0.000 0.000 0.271 103 S C -0.617 174.001 174.600 0.030 0.000 1.161 103 S CA -0.182 57.980 58.200 -0.064 0.000 0.820 103 S CB 1.817 64.971 63.200 -0.076 0.000 1.137 103 S HN 2.173 nan 8.310 nan 0.000 0.470 104 A N 0.575 123.433 122.820 0.064 0.000 2.612 104 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 104 A C -0.958 176.484 177.584 -0.236 0.000 1.075 104 A CA -0.765 51.206 52.037 -0.111 0.000 0.680 104 A CB 1.503 20.418 19.000 -0.143 0.000 1.279 104 A HN 1.128 nan 8.150 nan 0.000 0.411 105 S N -0.383 115.095 115.700 -0.371 0.000 2.557 105 S HA 0.738 5.208 4.470 -0.000 0.000 0.291 105 S C -1.161 173.212 174.600 -0.379 0.000 1.116 105 S CA -0.568 57.462 58.200 -0.283 0.000 0.992 105 S CB 1.576 64.660 63.200 -0.193 0.000 1.028 105 S HN 1.780 nan 8.310 nan 0.000 0.484 106 V N 2.959 122.737 119.914 -0.227 0.000 2.932 106 V HA 0.901 5.021 4.120 -0.000 0.000 0.307 106 V C -1.216 174.756 176.094 -0.203 0.000 1.147 106 V CA -0.366 61.840 62.300 -0.157 0.000 0.951 106 V CB 2.178 34.064 31.823 0.104 0.000 1.031 106 V HN 1.049 nan 8.190 nan 0.000 0.426 107 S N 4.813 120.305 115.700 -0.347 0.000 2.549 107 S HA 1.004 5.474 4.470 -0.000 0.000 0.280 107 S C -0.591 173.532 174.600 -0.795 0.000 1.109 107 S CA -0.166 57.696 58.200 -0.563 0.000 0.905 107 S CB 1.948 64.914 63.200 -0.390 0.000 1.081 107 S HN 2.101 nan 8.310 nan 0.000 0.477 108 A N 1.315 123.431 122.820 -1.173 0.000 2.539 108 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 108 A C -1.495 175.565 177.584 -0.874 0.000 1.073 108 A CA -0.815 50.581 52.037 -1.067 0.000 0.700 108 A CB 1.062 19.222 19.000 -1.399 0.000 1.296 108 A HN 0.984 nan 8.150 nan 0.000 0.405 109 H N 0.286 119.134 119.070 -0.370 0.000 2.589 109 H HA 0.594 5.150 4.556 0.000 0.000 0.335 109 H C -0.938 174.328 175.328 -0.103 0.000 1.019 109 H CA -0.298 55.648 56.048 -0.171 0.000 1.213 109 H CB 1.612 31.329 29.762 -0.075 0.000 1.472 109 H HN 0.509 nan 8.280 nan 0.000 0.508 110 I N 3.299 123.955 120.570 0.144 0.000 2.389 110 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 110 I C -0.111 176.296 176.117 0.484 0.000 0.999 110 I CA -0.497 60.968 61.300 0.274 0.000 1.129 110 I CB 1.336 39.502 38.000 0.276 0.000 1.288 110 I HN 0.557 nan 8.210 nan 0.000 0.444 111 S N 6.583 122.594 115.700 0.518 0.000 2.689 111 S HA 0.831 5.301 4.470 -0.000 0.000 0.306 111 S C -0.929 174.039 174.600 0.613 0.000 1.104 111 S CA -0.814 57.703 58.200 0.527 0.000 0.973 111 S CB 2.555 65.945 63.200 0.317 0.000 1.121 111 S HN 0.437 nan 8.310 nan 0.000 0.523 112 L N 0.772 122.274 121.223 0.465 0.000 2.386 112 L HA 0.740 5.080 4.340 -0.000 0.000 0.271 112 L C -0.689 176.275 176.870 0.157 0.000 0.993 112 L CA -0.563 54.388 54.840 0.185 0.000 0.819 112 L CB 1.922 43.978 42.059 -0.005 0.000 1.294 112 L HN 0.972 nan 8.230 nan 0.000 0.414 113 R N 3.872 124.453 120.500 0.134 0.000 2.539 113 R HA 0.604 4.944 4.340 -0.000 0.000 0.295 113 R C 0.331 176.665 176.300 0.057 0.000 1.138 113 R CA 0.371 56.556 56.100 0.142 0.000 0.936 113 R CB 0.997 31.453 30.300 0.258 0.000 1.182 113 R HN 1.060 nan 8.270 nan 0.000 0.459 114 G N 3.759 112.558 108.800 -0.003 0.000 2.565 114 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.295 114 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.295 114 G C 0.156 174.994 174.900 -0.103 0.000 1.165 114 G CA 0.470 45.552 45.100 -0.029 0.000 0.977 114 G HN 0.751 nan 8.290 nan 0.000 0.546 115 N N 1.137 119.779 118.700 -0.098 0.000 2.251 115 N HA 0.242 4.982 4.740 -0.000 0.000 0.217 115 N C 0.059 175.448 175.510 -0.201 0.000 1.124 115 N CA 1.090 54.054 53.050 -0.142 0.000 0.843 115 N CB 0.494 38.943 38.487 -0.065 0.000 1.024 115 N HN 0.581 nan 8.380 nan 0.000 0.501 116 T N 0.969 115.379 114.554 -0.240 0.000 2.824 116 T HA 0.424 4.774 4.350 -0.000 0.000 0.282 116 T C -1.010 173.435 174.700 -0.426 0.000 0.993 116 T CA -0.416 61.496 62.100 -0.314 0.000 0.967 116 T CB 0.939 69.608 68.868 -0.332 0.000 0.960 116 T HN -0.049 nan 8.240 nan 0.000 0.441 117 F N 2.342 122.140 119.950 -0.254 0.000 2.408 117 F HA 0.467 4.994 4.527 0.000 0.000 0.344 117 F C -0.234 175.403 175.800 -0.271 0.000 1.112 117 F CA -0.858 57.086 58.000 -0.093 0.000 1.096 117 F CB 0.765 39.874 39.000 0.182 0.000 1.129 117 F HN 0.506 nan 8.300 nan 0.000 0.486 118 Y N 2.882 123.386 120.300 0.341 0.000 2.342 118 Y HA 0.249 4.799 4.550 -0.000 0.000 0.338 118 Y C 0.055 176.132 175.900 0.294 0.000 0.965 118 Y CA -0.548 57.693 58.100 0.235 0.000 1.159 118 Y CB 0.560 39.119 38.460 0.166 0.000 1.157 118 Y HN 0.439 nan 8.280 nan 0.000 0.486 119 H N 4.994 124.208 119.070 0.239 0.000 2.638 119 H HA 0.365 4.921 4.556 -0.000 0.000 0.303 119 H C -1.216 174.289 175.328 0.295 0.000 1.034 119 H CA -0.683 55.516 56.048 0.251 0.000 1.225 119 H CB 1.023 30.956 29.762 0.286 0.000 1.394 119 H HN 0.675 nan 8.280 nan 0.000 0.477 120 K N 3.677 124.220 120.400 0.238 0.000 2.323 120 K HA 0.401 4.721 4.320 -0.000 0.000 0.259 120 K C -1.005 175.645 176.600 0.082 0.000 0.947 120 K CA -0.592 55.864 56.287 0.280 0.000 0.819 120 K CB 0.971 33.636 32.500 0.275 0.000 1.109 120 K HN 0.674 nan 8.250 nan 0.000 0.429 121 S N 2.917 118.690 115.700 0.122 0.000 2.632 121 S HA 0.608 5.078 4.470 -0.000 0.000 0.289 121 S C -1.274 173.319 174.600 -0.012 0.000 1.115 121 S CA -1.119 57.059 58.200 -0.036 0.000 0.889 121 S CB 1.761 64.968 63.200 0.011 0.000 1.116 121 S HN 0.417 nan 8.310 nan 0.000 0.486 122 K N 1.105 121.464 120.400 -0.068 0.000 2.463 122 K HA 0.508 4.828 4.320 -0.000 0.000 0.255 122 K C -2.008 174.600 176.600 0.014 0.000 0.942 122 K CA -0.162 56.103 56.287 -0.036 0.000 0.814 122 K CB 1.752 34.211 32.500 -0.068 0.000 1.122 122 K HN 0.782 nan 8.250 nan 0.000 0.425 123 F N 1.214 121.087 119.950 -0.130 0.000 2.518 123 F HA 0.363 4.890 4.527 0.000 0.000 0.323 123 F C -0.746 175.000 175.800 -0.090 0.000 1.129 123 F CA -0.344 57.607 58.000 -0.082 0.000 0.920 123 F CB 1.863 40.843 39.000 -0.033 0.000 1.160 123 F HN 0.267 nan 8.300 nan 0.000 0.440 124 T N 4.540 118.930 114.554 -0.273 0.000 2.847 124 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 124 T C -0.196 174.384 174.700 -0.199 0.000 0.998 124 T CA -0.737 61.290 62.100 -0.121 0.000 0.967 124 T CB 1.333 70.138 68.868 -0.105 0.000 0.954 124 T HN 0.832 nan 8.240 nan 0.000 0.441 125 G N 1.725 110.573 108.800 0.080 0.000 2.415 125 G HA2 0.726 4.685 3.960 -0.000 0.000 0.327 125 G HA3 0.726 4.685 3.960 -0.000 0.000 0.327 125 G C -0.514 174.546 174.900 0.266 0.000 1.182 125 G CA -0.769 44.491 45.100 0.266 0.000 0.924 125 G HN 0.860 nan 8.290 nan 0.000 0.470 126 V N -0.418 119.590 119.914 0.156 0.000 3.130 126 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 126 V C 0.297 176.293 176.094 -0.162 0.000 1.158 126 V CA -1.241 61.083 62.300 0.040 0.000 1.029 126 V CB 1.859 33.669 31.823 -0.021 0.000 1.057 126 V HN 0.746 nan 8.190 nan 0.000 0.436 127 N N -0.542 118.112 118.700 -0.077 0.000 2.714 127 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 127 N C -0.646 174.749 175.510 -0.192 0.000 1.117 127 N CA 1.166 54.141 53.050 -0.124 0.000 0.719 127 N CB -1.336 37.060 38.487 -0.150 0.000 1.081 127 N HN 0.751 nan 8.380 nan 0.000 0.557 128 F N 1.243 121.194 119.950 0.002 0.000 2.467 128 F HA 0.268 4.795 4.527 0.001 0.000 0.362 128 F C -1.374 174.425 175.800 -0.001 0.000 1.090 128 F CA -1.732 56.254 58.000 -0.023 0.000 1.202 128 F CB 0.361 39.318 39.000 -0.072 0.000 1.113 128 F HN -0.158 nan 8.300 nan 0.000 0.541 129 P HA 0.015 nan 4.420 nan 0.000 0.265 129 P C 0.095 177.457 177.300 0.104 0.000 1.193 129 P CA 0.195 63.355 63.100 0.101 0.000 0.765 129 P CB 0.895 32.647 31.700 0.088 0.000 0.823 130 A N 3.740 126.610 122.820 0.083 0.000 1.978 130 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 130 A C 1.414 179.027 177.584 0.047 0.000 1.170 130 A CA 1.950 54.030 52.037 0.072 0.000 0.636 130 A CB -0.835 18.203 19.000 0.063 0.000 0.810 130 A HN 0.654 nan 8.150 nan 0.000 0.448 131 D N -0.919 119.506 120.400 0.043 0.000 2.368 131 D HA 0.222 4.862 4.640 -0.000 0.000 0.218 131 D C 0.765 177.080 176.300 0.025 0.000 1.112 131 D CA 0.462 54.479 54.000 0.028 0.000 0.834 131 D CB -0.568 40.249 40.800 0.028 0.000 0.953 131 D HN 0.246 nan 8.370 nan 0.000 0.505 132 G N 1.740 110.560 108.800 0.034 0.000 2.562 132 G HA2 0.297 4.257 3.960 -0.000 0.000 0.275 132 G HA3 0.297 4.257 3.960 -0.000 0.000 0.275 132 G C -1.313 173.556 174.900 -0.052 0.000 1.196 132 G CA -1.082 44.031 45.100 0.022 0.000 0.908 132 G HN -0.132 nan 8.290 nan 0.000 0.524 133 P HA -0.109 nan 4.420 nan 0.000 0.218 133 P C 1.694 178.866 177.300 -0.213 0.000 1.148 133 P CA 0.740 63.731 63.100 -0.182 0.000 0.822 133 P CB 0.274 31.818 31.700 -0.260 0.000 0.784 134 I N -0.403 120.005 120.570 -0.271 0.000 2.133 134 I HA -0.170 4.000 4.170 -0.000 0.000 0.238 134 I C 2.564 178.563 176.117 -0.198 0.000 1.074 134 I CA 1.637 62.750 61.300 -0.311 0.000 1.342 134 I CB -1.135 36.513 38.000 -0.587 0.000 1.053 134 I HN -0.165 nan 8.210 nan 0.000 0.404 135 M N -0.429 119.087 119.600 -0.140 0.000 2.476 135 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 135 M C 1.535 177.798 176.300 -0.062 0.000 1.079 135 M CA 1.178 56.439 55.300 -0.065 0.000 1.104 135 M CB -0.920 31.683 32.600 0.005 0.000 1.409 135 M HN 0.291 nan 8.290 nan 0.000 0.467 136 Q N -0.268 119.488 119.800 -0.073 0.000 2.319 136 Q HA 0.076 4.416 4.340 -0.000 0.000 0.202 136 Q C 0.061 176.007 176.000 -0.089 0.000 0.896 136 Q CA -0.057 55.705 55.803 -0.067 0.000 0.942 136 Q CB -0.377 28.331 28.738 -0.050 0.000 1.083 136 Q HN 0.520 nan 8.270 nan 0.000 0.510 137 N N 1.533 120.165 118.700 -0.114 0.000 2.725 137 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 137 N C -0.067 175.376 175.510 -0.112 0.000 1.031 137 N CA 0.695 53.669 53.050 -0.127 0.000 0.720 137 N CB -0.788 37.616 38.487 -0.139 0.000 0.930 137 N HN 0.351 nan 8.380 nan 0.000 0.543 138 Q N -1.413 118.319 119.800 -0.113 0.000 2.319 138 Q HA 0.145 4.485 4.340 -0.000 0.000 0.209 138 Q C 0.381 176.319 176.000 -0.103 0.000 0.884 138 Q CA 0.484 56.231 55.803 -0.094 0.000 0.938 138 Q CB 0.454 29.147 28.738 -0.076 0.000 1.098 138 Q HN 0.629 nan 8.270 nan 0.000 0.517 139 S N -0.944 114.672 115.700 -0.140 0.000 2.617 139 S HA 0.311 4.781 4.470 -0.000 0.000 0.269 139 S C 0.864 175.384 174.600 -0.132 0.000 1.292 139 S CA -0.772 57.334 58.200 -0.155 0.000 1.010 139 S CB 1.736 64.792 63.200 -0.240 0.000 0.944 139 S HN -0.040 nan 8.310 nan 0.000 0.536 140 V N 0.294 120.137 119.914 -0.119 0.000 2.854 140 V HA 0.356 4.475 4.120 -0.000 0.000 0.236 140 V C 0.184 176.227 176.094 -0.086 0.000 1.157 140 V CA 0.654 62.903 62.300 -0.085 0.000 1.187 140 V CB -0.368 31.425 31.823 -0.050 0.000 0.949 140 V HN 0.903 nan 8.190 nan 0.000 0.488 141 D N -2.947 117.393 120.400 -0.100 0.000 2.653 141 D HA 0.234 4.874 4.640 -0.000 0.000 0.258 141 D C -1.809 174.453 176.300 -0.063 0.000 1.252 141 D CA -0.513 53.451 54.000 -0.059 0.000 0.777 141 D CB 1.904 42.726 40.800 0.037 0.000 1.339 141 D HN 0.092 nan 8.370 nan 0.000 0.422 142 W N 1.247 122.601 121.300 0.090 0.000 2.251 142 W HA 0.226 4.886 4.660 -0.001 0.000 0.329 142 W C 1.216 177.773 176.519 0.063 0.000 1.234 142 W CA -0.392 57.000 57.345 0.078 0.000 1.228 142 W CB 0.699 30.193 29.460 0.057 0.000 1.135 142 W HN -0.030 nan 8.180 nan 0.000 0.576 143 E N 2.642 123.050 120.200 0.348 0.000 2.373 143 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 143 E C -2.009 174.700 176.600 0.181 0.000 1.073 143 E CA -1.520 55.009 56.400 0.215 0.000 0.894 143 E CB 0.048 29.867 29.700 0.198 0.000 1.008 143 E HN -0.022 nan 8.360 nan 0.000 0.420 144 P HA -0.022 nan 4.420 nan 0.000 0.269 144 P C -0.586 176.769 177.300 0.092 0.000 1.215 144 P CA 0.285 63.450 63.100 0.108 0.000 0.780 144 P CB 0.683 32.432 31.700 0.081 0.000 0.898 145 S N 0.011 115.767 115.700 0.093 0.000 2.705 145 S HA 0.746 5.216 4.470 -0.000 0.000 0.280 145 S C -1.122 173.552 174.600 0.122 0.000 1.174 145 S CA -0.641 57.602 58.200 0.072 0.000 0.823 145 S CB 1.329 64.519 63.200 -0.017 0.000 1.162 145 S HN 0.237 nan 8.310 nan 0.000 0.487 146 T N 1.234 115.843 114.554 0.093 0.000 2.890 146 T HA 0.491 4.841 4.350 -0.000 0.000 0.295 146 T C -1.172 173.608 174.700 0.133 0.000 0.993 146 T CA -0.457 61.709 62.100 0.110 0.000 0.979 146 T CB 1.287 70.159 68.868 0.007 0.000 0.967 146 T HN 0.707 nan 8.240 nan 0.000 0.441 147 E N 2.533 122.857 120.200 0.206 0.000 2.197 147 E HA 0.411 4.760 4.350 -0.000 0.000 0.281 147 E C -0.469 176.245 176.600 0.189 0.000 0.995 147 E CA -0.925 55.582 56.400 0.179 0.000 0.808 147 E CB 0.798 30.643 29.700 0.241 0.000 1.093 147 E HN 0.251 nan 8.360 nan 0.000 0.394 148 K N 5.098 125.585 120.400 0.144 0.000 2.258 148 K HA 0.221 4.541 4.320 -0.000 0.000 0.284 148 K C -0.951 175.588 176.600 -0.101 0.000 1.051 148 K CA -0.333 55.956 56.287 0.004 0.000 0.923 148 K CB 0.494 33.007 32.500 0.021 0.000 1.046 148 K HN 0.406 nan 8.250 nan 0.000 0.474 149 I N 4.974 125.370 120.570 -0.289 0.000 2.362 149 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 149 I C -0.102 175.822 176.117 -0.323 0.000 0.994 149 I CA -0.438 60.677 61.300 -0.308 0.000 1.158 149 I CB 1.070 38.718 38.000 -0.587 0.000 1.315 149 I HN 0.832 nan 8.210 nan 0.000 0.451 150 T N 2.540 116.992 114.554 -0.170 0.000 2.893 150 T HA 0.854 5.204 4.350 -0.000 0.000 0.291 150 T C -0.343 174.295 174.700 -0.103 0.000 1.028 150 T CA -0.817 61.205 62.100 -0.130 0.000 0.995 150 T CB 2.344 71.156 68.868 -0.092 0.000 1.051 150 T HN 0.637 nan 8.240 nan 0.000 0.470 151 A N 1.536 124.306 122.820 -0.084 0.000 2.306 151 A HA 0.799 5.119 4.320 -0.000 0.000 0.314 151 A C 0.166 177.715 177.584 -0.058 0.000 1.164 151 A CA -0.774 51.210 52.037 -0.088 0.000 0.822 151 A CB 0.953 19.918 19.000 -0.060 0.000 1.130 151 A HN 1.202 nan 8.150 nan 0.000 0.496 152 S N 1.765 117.431 115.700 -0.057 0.000 2.652 152 S HA 0.449 4.919 4.470 -0.000 0.000 0.273 152 S C -1.291 173.299 174.600 -0.016 0.000 1.172 152 S CA -0.532 57.650 58.200 -0.031 0.000 1.009 152 S CB 0.289 63.472 63.200 -0.029 0.000 1.094 152 S HN 0.760 nan 8.310 nan 0.000 0.471 153 D N 3.527 123.925 120.400 -0.003 0.000 2.740 153 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 153 D C 1.187 177.503 176.300 0.028 0.000 1.194 153 D CA 2.438 56.444 54.000 0.011 0.000 0.673 153 D CB -1.311 39.494 40.800 0.008 0.000 0.995 153 D HN 1.498 nan 8.370 nan 0.000 0.411 154 G N -2.418 106.408 108.800 0.043 0.000 2.205 154 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.261 154 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.261 154 G C 0.450 175.437 174.900 0.146 0.000 0.980 154 G CA 0.965 46.125 45.100 0.099 0.000 0.632 154 G HN 1.392 nan 8.290 nan 0.000 0.533 155 V N -2.159 117.770 119.914 0.024 0.000 3.126 155 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 155 V C 0.199 176.150 176.094 -0.238 0.000 1.138 155 V CA -1.548 60.719 62.300 -0.055 0.000 1.034 155 V CB 2.166 34.008 31.823 0.031 0.000 1.075 155 V HN 0.385 nan 8.190 nan 0.000 0.442 156 L N 1.535 122.580 121.223 -0.297 0.000 2.334 156 L HA 0.711 5.051 4.340 -0.000 0.000 0.273 156 L C -0.442 176.467 176.870 0.064 0.000 1.013 156 L CA -0.902 53.822 54.840 -0.193 0.000 0.816 156 L CB 2.167 44.022 42.059 -0.339 0.000 1.278 156 L HN 0.609 nan 8.230 nan 0.000 0.431 157 K N 1.592 122.022 120.400 0.050 0.000 2.292 157 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 157 K C -0.369 176.302 176.600 0.117 0.000 0.940 157 K CA -0.443 55.875 56.287 0.053 0.000 0.811 157 K CB 2.216 34.711 32.500 -0.010 0.000 1.120 157 K HN 0.774 nan 8.250 nan 0.000 0.428 158 G N 1.864 110.758 108.800 0.157 0.000 2.461 158 G HA2 0.485 4.445 3.960 -0.000 0.000 0.323 158 G HA3 0.485 4.445 3.960 -0.000 0.000 0.323 158 G C -1.048 173.898 174.900 0.078 0.000 1.229 158 G CA -0.392 44.832 45.100 0.206 0.000 0.941 158 G HN 0.426 nan 8.290 nan 0.000 0.477 159 D N 0.737 121.172 120.400 0.058 0.000 2.686 159 D HA 0.424 5.063 4.640 -0.000 0.000 0.249 159 D C -1.292 175.021 176.300 0.022 0.000 1.260 159 D CA -0.169 53.848 54.000 0.028 0.000 0.910 159 D CB 2.677 43.484 40.800 0.012 0.000 1.323 159 D HN 0.299 nan 8.370 nan 0.000 0.561 160 V N 1.823 121.725 119.914 -0.021 0.000 2.777 160 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 160 V C -0.944 175.028 176.094 -0.204 0.000 1.112 160 V CA -0.252 61.990 62.300 -0.098 0.000 0.917 160 V CB 2.307 34.032 31.823 -0.163 0.000 1.018 160 V HN 0.486 nan 8.190 nan 0.000 0.426 161 T N 8.394 122.846 114.554 -0.169 0.000 2.727 161 T HA 0.473 4.823 4.350 -0.000 0.000 0.298 161 T C -0.001 174.488 174.700 -0.351 0.000 0.942 161 T CA -0.269 61.686 62.100 -0.242 0.000 0.997 161 T CB 0.338 69.142 68.868 -0.107 0.000 0.917 161 T HN 0.544 nan 8.240 nan 0.000 0.487 162 M N 3.164 122.413 119.600 -0.585 0.000 2.342 162 M HA 0.421 4.901 4.480 -0.000 0.000 0.332 162 M C -0.912 175.133 176.300 -0.425 0.000 1.166 162 M CA -0.566 54.412 55.300 -0.536 0.000 1.086 162 M CB 0.930 32.874 32.600 -1.093 0.000 1.541 162 M HN 0.543 nan 8.290 nan 0.000 0.462 163 Y N 1.351 121.756 120.300 0.175 0.000 2.329 163 Y HA 0.443 4.993 4.550 -0.001 0.000 0.328 163 Y C -0.404 175.691 175.900 0.325 0.000 0.992 163 Y CA -0.455 57.783 58.100 0.229 0.000 1.151 163 Y CB 1.502 40.029 38.460 0.113 0.000 1.150 163 Y HN 0.496 nan 8.280 nan 0.000 0.450 164 L N 4.655 126.083 121.223 0.341 0.000 2.313 164 L HA 0.298 4.637 4.340 -0.000 0.000 0.282 164 L C 0.199 177.114 176.870 0.075 0.000 1.092 164 L CA -0.404 54.444 54.840 0.012 0.000 0.831 164 L CB 0.828 42.788 42.059 -0.164 0.000 1.159 164 L HN 0.539 nan 8.230 nan 0.000 0.442 165 K N 4.707 125.117 120.400 0.017 0.000 2.322 165 K HA 0.391 4.711 4.320 -0.000 0.000 0.283 165 K C -0.844 175.748 176.600 -0.015 0.000 1.042 165 K CA -0.383 55.922 56.287 0.030 0.000 0.958 165 K CB 0.607 33.122 32.500 0.025 0.000 0.984 165 K HN 0.501 nan 8.250 nan 0.000 0.473 166 L N 3.634 124.864 121.223 0.011 0.000 2.344 166 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 166 L C 1.447 178.309 176.870 -0.014 0.000 1.035 166 L CA -0.704 54.130 54.840 -0.011 0.000 0.807 166 L CB 1.488 43.558 42.059 0.018 0.000 1.237 166 L HN 0.793 nan 8.230 nan 0.000 0.442 167 E N 2.083 122.267 120.200 -0.028 0.000 2.033 167 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 167 E C 1.558 178.150 176.600 -0.013 0.000 1.011 167 E CA 1.553 57.938 56.400 -0.025 0.000 0.815 167 E CB -0.096 29.584 29.700 -0.033 0.000 0.755 167 E HN 0.915 nan 8.360 nan 0.000 0.451 168 G N 0.350 109.146 108.800 -0.007 0.000 3.234 168 G HA2 0.308 4.268 3.960 -0.000 0.000 0.221 168 G HA3 0.308 4.268 3.960 -0.000 0.000 0.221 168 G C 0.453 175.357 174.900 0.006 0.000 1.229 168 G CA 0.298 45.397 45.100 -0.001 0.000 0.909 168 G HN 0.479 nan 8.290 nan 0.000 0.510 169 G N -1.561 107.243 108.800 0.007 0.000 2.795 169 G HA2 0.486 4.446 3.960 -0.000 0.000 0.664 169 G HA3 0.486 4.446 3.960 -0.000 0.000 0.664 169 G C 0.422 175.338 174.900 0.026 0.000 1.381 169 G CA 0.010 45.118 45.100 0.013 0.000 0.853 169 G HN 2.302 nan 8.290 nan 0.000 0.545 170 G N -0.802 108.018 108.800 0.032 0.000 2.699 170 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 170 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 170 G C -0.667 174.283 174.900 0.084 0.000 1.301 170 G CA 0.393 45.525 45.100 0.053 0.000 0.816 170 G HN 1.861 nan 8.290 nan 0.000 0.595 171 N N -0.721 118.052 118.700 0.123 0.000 2.328 171 N HA 0.663 5.403 4.740 -0.000 0.000 0.299 171 N C -0.857 174.821 175.510 0.280 0.000 1.179 171 N CA -0.837 52.337 53.050 0.207 0.000 0.793 171 N CB 1.843 40.471 38.487 0.235 0.000 1.366 171 N HN 0.813 nan 8.380 nan 0.000 0.493 172 H N -0.088 119.105 119.070 0.206 0.000 2.727 172 H HA 0.295 4.852 4.556 0.001 0.000 0.330 172 H C -0.994 174.444 175.328 0.182 0.000 0.986 172 H CA -0.729 55.433 56.048 0.190 0.000 1.251 172 H CB 0.786 30.646 29.762 0.164 0.000 1.493 172 H HN 0.272 nan 8.280 nan 0.000 0.515 173 K N 4.040 124.386 120.400 -0.090 0.000 2.270 173 K HA 0.382 4.702 4.320 -0.000 0.000 0.276 173 K C -1.189 175.294 176.600 -0.195 0.000 1.023 173 K CA -0.317 55.793 56.287 -0.296 0.000 0.955 173 K CB 0.468 32.786 32.500 -0.303 0.000 0.975 173 K HN 0.591 nan 8.250 nan 0.000 0.471 174 C N 4.082 123.207 119.300 -0.292 0.000 2.642 174 C HA 0.267 4.727 4.460 -0.000 0.000 0.344 174 C C -1.254 173.549 174.990 -0.312 0.000 1.110 174 C CA -0.687 58.140 59.018 -0.318 0.000 1.298 174 C CB 1.344 28.864 27.740 -0.368 0.000 1.827 174 C HN 0.965 nan 8.230 nan 0.000 0.467 175 Q N 3.732 123.409 119.800 -0.204 0.000 2.257 175 Q HA 0.669 5.009 4.340 -0.000 0.000 0.255 175 Q C -1.505 174.542 176.000 0.079 0.000 0.920 175 Q CA 0.038 55.773 55.803 -0.113 0.000 0.927 175 Q CB 0.579 29.259 28.738 -0.098 0.000 1.229 175 Q HN 0.599 nan 8.270 nan 0.000 0.433 176 F N 2.921 122.699 119.950 -0.286 0.000 2.436 176 F HA 0.516 5.042 4.527 -0.001 0.000 0.340 176 F C -0.154 175.535 175.800 -0.185 0.000 1.113 176 F CA -0.837 56.997 58.000 -0.277 0.000 1.022 176 F CB 1.623 40.418 39.000 -0.341 0.000 1.128 176 F HN 0.422 nan 8.300 nan 0.000 0.466 177 K N 2.550 122.933 120.400 -0.028 0.000 2.545 177 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 177 K C -1.044 175.495 176.600 -0.102 0.000 0.948 177 K CA -0.574 55.683 56.287 -0.050 0.000 0.827 177 K CB 2.190 34.656 32.500 -0.057 0.000 1.128 177 K HN 0.550 nan 8.250 nan 0.000 0.429 178 T N 0.975 115.451 114.554 -0.130 0.000 2.876 178 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 178 T C -0.532 173.957 174.700 -0.351 0.000 1.014 178 T CA -0.650 61.282 62.100 -0.281 0.000 0.986 178 T CB 1.886 70.455 68.868 -0.498 0.000 1.021 178 T HN 0.291 nan 8.240 nan 0.000 0.458 179 T N 2.710 117.058 114.554 -0.342 0.000 2.792 179 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 179 T C -1.247 173.305 174.700 -0.247 0.000 0.990 179 T CA -0.492 61.476 62.100 -0.220 0.000 0.960 179 T CB 0.296 69.119 68.868 -0.074 0.000 0.939 179 T HN 0.418 nan 8.240 nan 0.000 0.439 180 Y N 2.335 122.727 120.300 0.154 0.000 2.331 180 Y HA 0.491 5.041 4.550 -0.000 0.000 0.338 180 Y C 0.651 176.698 175.900 0.244 0.000 0.976 180 Y CA -0.958 57.307 58.100 0.276 0.000 1.137 180 Y CB 1.145 39.827 38.460 0.370 0.000 1.172 180 Y HN 0.329 nan 8.280 nan 0.000 0.478 181 K N 2.638 123.291 120.400 0.422 0.000 2.450 181 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 181 K C -0.682 176.094 176.600 0.293 0.000 0.953 181 K CA -0.806 55.679 56.287 0.331 0.000 0.844 181 K CB 1.921 34.533 32.500 0.188 0.000 1.103 181 K HN 0.723 nan 8.250 nan 0.000 0.429 182 A N 1.870 124.850 122.820 0.267 0.000 2.425 182 A HA 0.411 4.731 4.320 -0.000 0.000 0.249 182 A C 1.243 178.812 177.584 -0.026 0.000 1.084 182 A CA 0.105 52.121 52.037 -0.034 0.000 0.781 182 A CB 0.555 19.343 19.000 -0.353 0.000 1.019 182 A HN 0.918 nan 8.150 nan 0.000 0.490 183 A N 1.812 124.579 122.820 -0.087 0.000 1.972 183 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 183 A C 1.244 178.796 177.584 -0.053 0.000 1.169 183 A CA 1.877 53.880 52.037 -0.057 0.000 0.635 183 A CB -0.145 18.807 19.000 -0.081 0.000 0.810 183 A HN 0.783 nan 8.150 nan 0.000 0.446 184 K N -0.531 119.820 120.400 -0.083 0.000 2.400 184 K HA 0.386 4.706 4.320 -0.000 0.000 0.246 184 K C -0.566 175.993 176.600 -0.069 0.000 0.995 184 K CA -0.865 55.384 56.287 -0.064 0.000 0.840 184 K CB 1.252 33.712 32.500 -0.067 0.000 1.293 184 K HN 0.071 nan 8.250 nan 0.000 0.445 185 K N 3.000 123.376 120.400 -0.042 0.000 2.472 185 K HA 0.032 4.352 4.320 -0.000 0.000 0.280 185 K C -0.269 176.294 176.600 -0.062 0.000 1.028 185 K CA -0.227 56.042 56.287 -0.030 0.000 1.045 185 K CB 0.324 32.816 32.500 -0.013 0.000 0.902 185 K HN 0.371 nan 8.250 nan 0.000 0.478 186 I N 7.052 127.581 120.570 -0.068 0.000 2.371 186 I HA -0.043 4.127 4.170 -0.000 0.000 0.290 186 I C 1.521 177.611 176.117 -0.044 0.000 1.028 186 I CA 0.028 61.261 61.300 -0.112 0.000 1.345 186 I CB 0.952 38.837 38.000 -0.192 0.000 1.407 186 I HN 0.802 nan 8.210 nan 0.000 0.501 187 L N 5.445 126.638 121.223 -0.050 0.000 1.994 187 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 187 L C 0.822 177.685 176.870 -0.013 0.000 1.071 187 L CA 1.465 56.289 54.840 -0.026 0.000 0.745 187 L CB -0.424 41.619 42.059 -0.026 0.000 0.892 187 L HN 0.507 nan 8.230 nan 0.000 0.431 188 K N 0.770 121.158 120.400 -0.019 0.000 2.404 188 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 188 K C -0.653 175.956 176.600 0.015 0.000 1.026 188 K CA -0.334 55.950 56.287 -0.005 0.000 0.951 188 K CB 1.273 33.765 32.500 -0.014 0.000 1.203 188 K HN -0.037 nan 8.250 nan 0.000 0.446 189 M N 4.367 123.990 119.600 0.039 0.000 2.233 189 M HA 0.254 4.734 4.480 -0.000 0.000 0.350 189 M C -1.898 174.426 176.300 0.040 0.000 1.176 189 M CA -2.234 53.108 55.300 0.071 0.000 1.150 189 M CB 0.061 32.698 32.600 0.062 0.000 1.530 189 M HN 0.420 nan 8.290 nan 0.000 0.459 190 P HA 0.426 nan 4.420 nan 0.000 0.281 190 P C -0.231 177.110 177.300 0.069 0.000 1.264 190 P CA -0.368 62.757 63.100 0.042 0.000 0.824 190 P CB 0.976 32.710 31.700 0.056 0.000 1.092 191 G N 0.078 108.923 108.800 0.075 0.000 2.557 191 G HA2 0.319 4.279 3.960 -0.000 0.000 0.292 191 G HA3 0.319 4.279 3.960 -0.000 0.000 0.292 191 G C -0.385 174.607 174.900 0.153 0.000 1.237 191 G CA -0.528 44.615 45.100 0.072 0.000 0.978 191 G HN 0.493 nan 8.290 nan 0.000 0.498 192 S N 0.575 116.304 115.700 0.048 0.000 2.549 192 S HA 0.357 4.827 4.470 -0.000 0.000 0.286 192 S C 0.128 174.727 174.600 -0.001 0.000 1.314 192 S CA -0.022 58.154 58.200 -0.040 0.000 1.062 192 S CB 0.102 63.231 63.200 -0.118 0.000 0.865 192 S HN 0.840 nan 8.310 nan 0.000 0.498 193 H N 0.113 119.029 119.070 -0.257 0.000 3.054 193 H HA 0.495 5.051 4.556 0.000 0.000 0.271 193 H C -1.952 173.080 175.328 -0.493 0.000 1.551 193 H CA -0.796 55.062 56.048 -0.316 0.000 1.196 193 H CB 0.263 29.945 29.762 -0.132 0.000 1.867 193 H HN 0.524 nan 8.280 nan 0.000 0.637 194 Y N -0.567 119.636 120.300 -0.163 0.000 2.570 194 Y HA 0.647 5.196 4.550 -0.001 0.000 0.345 194 Y C -0.105 175.539 175.900 -0.427 0.000 1.014 194 Y CA -0.997 56.890 58.100 -0.355 0.000 1.063 194 Y CB 2.352 40.516 38.460 -0.494 0.000 1.272 194 Y HN 0.428 nan 8.280 nan 0.000 0.477 195 I N 1.620 122.116 120.570 -0.123 0.000 2.500 195 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 195 I C -0.910 175.062 176.117 -0.240 0.000 1.063 195 I CA -0.447 60.720 61.300 -0.222 0.000 1.062 195 I CB 1.746 39.620 38.000 -0.211 0.000 1.223 195 I HN 0.486 nan 8.210 nan 0.000 0.435 196 S N 5.149 120.772 115.700 -0.128 0.000 2.525 196 S HA 0.485 4.955 4.470 -0.000 0.000 0.278 196 S C -0.514 173.963 174.600 -0.205 0.000 1.234 196 S CA -0.476 57.713 58.200 -0.019 0.000 1.058 196 S CB 0.513 63.799 63.200 0.143 0.000 0.983 196 S HN 0.427 nan 8.310 nan 0.000 0.495 197 H N 1.895 120.986 119.070 0.034 0.000 2.679 197 H HA 0.497 5.052 4.556 -0.000 0.000 0.367 197 H C -0.258 175.091 175.328 0.034 0.000 1.162 197 H CA -0.875 55.187 56.048 0.023 0.000 1.181 197 H CB 1.336 31.090 29.762 -0.013 0.000 1.693 197 H HN 0.277 nan 8.280 nan 0.000 0.538 198 R N 2.283 122.888 120.500 0.175 0.000 2.680 198 R HA 0.160 4.500 4.340 -0.000 0.000 0.278 198 R C -1.557 174.820 176.300 0.128 0.000 1.582 198 R CA -0.817 55.362 56.100 0.131 0.000 1.177 198 R CB 0.699 31.058 30.300 0.100 0.000 1.232 198 R HN 0.391 nan 8.270 nan 0.000 0.528 199 L N 3.847 125.156 121.223 0.144 0.000 2.287 199 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 199 L C -1.124 175.847 176.870 0.168 0.000 1.022 199 L CA -0.453 54.475 54.840 0.147 0.000 0.814 199 L CB 1.801 43.960 42.059 0.167 0.000 1.217 199 L HN 0.154 nan 8.230 nan 0.000 0.420 200 V N 5.387 125.374 119.914 0.121 0.000 2.789 200 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 200 V C -0.431 175.707 176.094 0.075 0.000 1.073 200 V CA -0.807 61.553 62.300 0.100 0.000 0.921 200 V CB 2.050 33.915 31.823 0.070 0.000 1.009 200 V HN 0.860 nan 8.190 nan 0.000 0.426 201 R N 2.186 122.722 120.500 0.061 0.000 2.778 201 R HA 0.806 5.146 4.340 -0.000 0.000 0.277 201 R C -0.988 175.292 176.300 -0.033 0.000 0.977 201 R CA -1.036 55.074 56.100 0.017 0.000 0.950 201 R CB 2.391 32.725 30.300 0.056 0.000 1.165 201 R HN 0.600 nan 8.270 nan 0.000 0.474 202 K N 1.855 122.204 120.400 -0.084 0.000 2.604 202 K HA 0.256 4.576 4.320 -0.000 0.000 0.247 202 K C -1.476 175.030 176.600 -0.157 0.000 0.956 202 K CA -0.374 55.857 56.287 -0.094 0.000 0.896 202 K CB 2.076 34.531 32.500 -0.075 0.000 1.131 202 K HN 0.714 nan 8.250 nan 0.000 0.440 203 T N 3.406 117.865 114.554 -0.159 0.000 2.797 203 T HA 0.310 4.660 4.350 -0.000 0.000 0.279 203 T C -1.042 173.556 174.700 -0.169 0.000 0.991 203 T CA -0.606 61.365 62.100 -0.215 0.000 0.979 203 T CB 1.341 70.075 68.868 -0.223 0.000 0.943 203 T HN 0.462 nan 8.240 nan 0.000 0.444 204 E N 1.844 121.935 120.200 -0.182 0.000 2.593 204 E HA 0.545 4.895 4.350 -0.000 0.000 0.232 204 E C 0.849 177.358 176.600 -0.152 0.000 1.026 204 E CA -0.107 56.209 56.400 -0.141 0.000 0.772 204 E CB 0.786 30.417 29.700 -0.116 0.000 1.310 204 E HN 0.909 nan 8.360 nan 0.000 0.413 205 G N 2.906 111.615 108.800 -0.153 0.000 2.561 205 G HA2 -0.438 3.521 3.960 -0.000 0.000 0.289 205 G HA3 -0.438 3.521 3.960 -0.000 0.000 0.289 205 G C 0.691 175.474 174.900 -0.195 0.000 1.169 205 G CA 0.310 45.317 45.100 -0.156 0.000 0.980 205 G HN 0.566 nan 8.290 nan 0.000 0.550 206 N N 0.705 119.302 118.700 -0.172 0.000 2.383 206 N HA 0.261 5.001 4.740 -0.000 0.000 0.192 206 N C 0.265 175.659 175.510 -0.193 0.000 1.141 206 N CA 0.069 53.010 53.050 -0.182 0.000 0.851 206 N CB 0.308 38.718 38.487 -0.129 0.000 0.976 206 N HN 0.389 nan 8.380 nan 0.000 0.465 207 I N 0.352 120.792 120.570 -0.217 0.000 2.474 207 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 207 I C -0.463 175.442 176.117 -0.353 0.000 1.005 207 I CA -0.339 60.819 61.300 -0.236 0.000 1.113 207 I CB 2.203 40.112 38.000 -0.152 0.000 1.289 207 I HN -0.208 nan 8.210 nan 0.000 0.436 208 T N 4.609 118.878 114.554 -0.475 0.000 2.916 208 T HA 0.341 4.691 4.350 -0.000 0.000 0.298 208 T C -0.923 173.542 174.700 -0.391 0.000 1.031 208 T CA -0.738 61.008 62.100 -0.589 0.000 0.993 208 T CB 1.913 69.989 68.868 -1.320 0.000 1.045 208 T HN 0.459 nan 8.240 nan 0.000 0.454 209 E N 2.225 122.267 120.200 -0.263 0.000 2.166 209 E HA 0.609 4.959 4.350 -0.000 0.000 0.275 209 E C -0.850 175.674 176.600 -0.126 0.000 0.941 209 E CA -0.649 55.656 56.400 -0.159 0.000 0.784 209 E CB 1.743 31.379 29.700 -0.107 0.000 1.115 209 E HN 0.359 nan 8.360 nan 0.000 0.399 210 L N 2.482 123.648 121.223 -0.095 0.000 2.354 210 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 210 L C -0.917 175.911 176.870 -0.069 0.000 1.005 210 L CA -1.182 53.627 54.840 -0.051 0.000 0.819 210 L CB 2.109 44.152 42.059 -0.026 0.000 1.311 210 L HN 0.291 nan 8.230 nan 0.000 0.423 211 V N 2.487 122.375 119.914 -0.044 0.000 2.686 211 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 211 V C -1.293 174.771 176.094 -0.050 0.000 1.065 211 V CA -0.099 62.151 62.300 -0.083 0.000 0.894 211 V CB 2.181 33.995 31.823 -0.014 0.000 1.004 211 V HN 0.902 nan 8.190 nan 0.000 0.424 212 E N 4.217 124.346 120.200 -0.119 0.000 2.314 212 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 212 E C -1.864 174.732 176.600 -0.007 0.000 0.884 212 E CA -0.678 55.709 56.400 -0.022 0.000 0.753 212 E CB 2.173 31.874 29.700 0.002 0.000 1.213 212 E HN 0.757 nan 8.360 nan 0.000 0.432 213 D N 2.162 122.612 120.400 0.085 0.000 2.629 213 D HA 0.518 5.158 4.640 -0.000 0.000 0.250 213 D C -1.337 175.014 176.300 0.084 0.000 1.126 213 D CA -0.317 53.758 54.000 0.124 0.000 0.852 213 D CB 1.867 42.761 40.800 0.157 0.000 1.335 213 D HN 0.472 nan 8.370 nan 0.000 0.518 214 A N 1.734 124.590 122.820 0.060 0.000 2.414 214 A HA 0.725 5.045 4.320 -0.000 0.000 0.306 214 A C -1.047 176.516 177.584 -0.034 0.000 1.054 214 A CA -0.598 51.411 52.037 -0.046 0.000 0.724 214 A CB 1.658 20.608 19.000 -0.084 0.000 1.267 214 A HN 0.287 nan 8.150 nan 0.000 0.418 215 V N 1.197 121.065 119.914 -0.077 0.000 2.623 215 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 215 V C 0.404 176.457 176.094 -0.069 0.000 1.054 215 V CA -0.419 61.861 62.300 -0.034 0.000 0.882 215 V CB 1.539 33.382 31.823 0.034 0.000 1.002 215 V HN 1.391 nan 8.190 nan 0.000 0.424 216 A N 3.835 126.507 122.820 -0.247 0.000 2.316 216 A HA 0.922 5.242 4.320 -0.000 0.000 0.284 216 A C -0.309 177.203 177.584 -0.119 0.000 1.115 216 A CA 0.165 51.975 52.037 -0.378 0.000 0.812 216 A CB 0.333 18.641 19.000 -1.154 0.000 1.064 216 A HN 1.548 nan 8.150 nan 0.000 0.489 217 H N -1.696 117.360 119.070 -0.024 0.000 2.887 217 H HA 0.677 5.233 4.556 -0.000 0.000 0.290 217 H C -0.132 175.289 175.328 0.155 0.000 1.429 217 H CA -0.319 55.749 56.048 0.033 0.000 1.137 217 H CB -0.173 29.602 29.762 0.021 0.000 1.824 217 H HN 1.082 nan 8.280 nan 0.000 0.520 218 S N 0.000 115.904 115.700 0.340 0.000 2.498 218 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 218 S CA 0.000 58.388 58.200 0.313 0.000 1.107 218 S CB 0.000 63.534 63.200 0.557 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517