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 1ai7_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.545 174.600 -0.092 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 3 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 4 S N 2.080 117.714 115.700 -0.110 0.000 2.527 4 S HA -0.016 4.453 4.470 -0.002 0.000 0.222 4 S C 1.703 176.064 174.600 -0.397 0.000 0.985 4 S CA 0.852 58.938 58.200 -0.190 0.000 0.921 4 S CB 0.007 63.147 63.200 -0.100 0.000 0.772 4 S HN 0.929 nan 8.310 nan 0.000 0.529 5 S N 0.763 116.316 115.700 -0.244 0.000 2.524 5 S HA 0.147 4.616 4.470 -0.002 0.000 0.215 5 S C 0.252 174.759 174.600 -0.154 0.000 0.986 5 S CA -0.466 57.616 58.200 -0.197 0.000 0.911 5 S CB -0.135 63.041 63.200 -0.039 0.000 0.805 5 S HN 0.523 nan 8.310 nan 0.000 0.501 6 E N 1.076 121.185 120.200 -0.153 0.000 2.259 6 E HA 0.507 4.856 4.350 -0.002 0.000 0.281 6 E C -1.105 175.460 176.600 -0.057 0.000 1.027 6 E CA -0.564 55.790 56.400 -0.078 0.000 0.838 6 E CB 0.595 30.261 29.700 -0.056 0.000 1.066 6 E HN 0.449 nan 8.360 nan 0.000 0.401 7 I N 4.620 125.180 120.570 -0.017 0.000 2.410 7 I HA 0.274 4.443 4.170 -0.002 0.000 0.286 7 I C -0.255 175.882 176.117 0.034 0.000 1.009 7 I CA -0.704 60.606 61.300 0.018 0.000 1.111 7 I CB 1.619 39.628 38.000 0.015 0.000 1.262 7 I HN 0.423 nan 8.210 nan 0.000 0.443 8 K N 7.476 127.927 120.400 0.084 0.000 2.185 8 K HA 0.638 4.957 4.320 -0.002 0.000 0.269 8 K C -1.177 175.524 176.600 0.168 0.000 0.987 8 K CA -0.509 55.838 56.287 0.100 0.000 0.865 8 K CB 1.188 33.733 32.500 0.076 0.000 1.090 8 K HN 0.591 nan 8.250 nan 0.000 0.450 9 I N 4.866 125.510 120.570 0.124 0.000 2.382 9 I HA 0.190 4.359 4.170 -0.002 0.000 0.285 9 I C -0.746 175.449 176.117 0.129 0.000 1.007 9 I CA -1.015 60.360 61.300 0.126 0.000 1.142 9 I CB 1.831 39.885 38.000 0.090 0.000 1.289 9 I HN 0.213 nan 8.210 nan 0.000 0.453 10 V N 6.974 127.001 119.914 0.187 0.000 2.398 10 V HA 0.447 4.566 4.120 -0.002 0.000 0.286 10 V C 0.247 176.428 176.094 0.145 0.000 1.026 10 V CA -0.657 61.732 62.300 0.149 0.000 0.868 10 V CB 1.429 33.361 31.823 0.182 0.000 0.982 10 V HN 0.647 nan 8.190 nan 0.000 0.443 11 R N 2.895 123.449 120.500 0.090 0.000 2.407 11 R HA 0.448 4.786 4.340 -0.002 0.000 0.303 11 R C -0.440 175.910 176.300 0.082 0.000 0.981 11 R CA -0.758 55.393 56.100 0.085 0.000 0.905 11 R CB 1.442 31.763 30.300 0.035 0.000 1.099 11 R HN 0.888 nan 8.270 nan 0.000 0.459 12 D N 1.163 121.632 120.400 0.116 0.000 2.478 12 D HA -0.028 4.611 4.640 -0.002 0.000 0.274 12 D C 0.427 176.749 176.300 0.037 0.000 1.234 12 D CA -0.433 53.619 54.000 0.087 0.000 1.069 12 D CB 0.404 41.287 40.800 0.138 0.000 1.113 12 D HN 0.442 nan 8.370 nan 0.000 0.571 13 E N -1.378 118.823 120.200 0.002 0.000 2.333 13 E HA -0.149 4.200 4.350 -0.002 0.000 0.198 13 E C 0.853 177.281 176.600 -0.287 0.000 1.007 13 E CA 1.193 57.510 56.400 -0.138 0.000 0.845 13 E CB -0.658 28.925 29.700 -0.195 0.000 0.766 13 E HN 0.479 nan 8.360 nan 0.000 0.507 14 Y N -0.410 119.897 120.300 0.013 0.000 2.485 14 Y HA 0.364 4.913 4.550 -0.002 0.000 0.260 14 Y C 1.549 177.449 175.900 0.000 0.000 1.173 14 Y CA 0.137 58.241 58.100 0.006 0.000 1.252 14 Y CB 0.933 39.396 38.460 0.006 0.000 1.123 14 Y HN 0.162 nan 8.280 nan 0.000 0.524 15 G N 0.415 109.263 108.800 0.079 0.000 2.176 15 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.253 15 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.253 15 G C 0.374 175.298 174.900 0.040 0.000 0.979 15 G CA -0.020 45.105 45.100 0.041 0.000 0.641 15 G HN 0.304 nan 8.290 nan 0.000 0.530 16 M N 2.679 122.322 119.600 0.071 0.000 2.227 16 M HA 0.361 4.840 4.480 -0.002 0.000 0.349 16 M C -1.946 174.354 176.300 -0.001 0.000 1.443 16 M CA -1.611 53.698 55.300 0.014 0.000 1.110 16 M CB 0.770 33.384 32.600 0.024 0.000 1.773 16 M HN 0.035 nan 8.290 nan 0.000 0.463 17 P HA 0.225 nan 4.420 nan 0.000 0.281 17 P C -1.641 175.516 177.300 -0.238 0.000 1.252 17 P CA 0.016 63.064 63.100 -0.087 0.000 0.778 17 P CB 0.475 32.108 31.700 -0.111 0.000 0.895 18 H N 2.097 121.117 119.070 -0.085 0.000 2.505 18 H HA 0.420 4.975 4.556 -0.003 0.000 0.338 18 H C 0.017 175.207 175.328 -0.231 0.000 1.057 18 H CA -0.514 55.425 56.048 -0.183 0.000 1.202 18 H CB 0.961 30.662 29.762 -0.102 0.000 1.466 18 H HN 0.228 nan 8.280 nan 0.000 0.499 19 I N 4.163 124.553 120.570 -0.300 0.000 2.354 19 I HA 0.160 4.329 4.170 -0.002 0.000 0.292 19 I C -0.672 175.203 176.117 -0.402 0.000 0.989 19 I CA -0.633 60.522 61.300 -0.242 0.000 1.188 19 I CB 0.510 38.372 38.000 -0.229 0.000 1.342 19 I HN 0.595 nan 8.210 nan 0.000 0.457 20 Y N 4.561 124.848 120.300 -0.021 0.000 2.328 20 Y HA 0.709 5.257 4.550 -0.003 0.000 0.333 20 Y C 0.353 176.240 175.900 -0.020 0.000 0.958 20 Y CA -0.537 57.551 58.100 -0.019 0.000 1.167 20 Y CB 1.921 40.373 38.460 -0.014 0.000 1.151 20 Y HN 0.714 nan 8.280 nan 0.000 0.470 21 A N 2.509 125.381 122.820 0.086 0.000 2.602 21 A HA 0.546 4.864 4.320 -0.002 0.000 0.290 21 A C -0.657 176.962 177.584 0.058 0.000 1.114 21 A CA -0.941 51.133 52.037 0.062 0.000 0.683 21 A CB 1.222 20.268 19.000 0.076 0.000 1.281 21 A HN 0.795 nan 8.150 nan 0.000 0.416 22 N N -0.508 118.217 118.700 0.041 0.000 2.227 22 N HA 0.181 4.919 4.740 -0.002 0.000 0.196 22 N C -0.817 174.749 175.510 0.093 0.000 1.142 22 N CA 0.571 53.647 53.050 0.044 0.000 0.887 22 N CB 0.745 39.229 38.487 -0.005 0.000 1.022 22 N HN 0.800 nan 8.380 nan 0.000 0.500 23 D N -2.740 117.765 120.400 0.174 0.000 2.610 23 D HA 0.214 4.852 4.640 -0.002 0.000 0.271 23 D C 0.501 176.987 176.300 0.310 0.000 1.174 23 D CA -0.561 53.583 54.000 0.240 0.000 0.949 23 D CB 0.501 41.472 40.800 0.284 0.000 1.430 23 D HN -0.280 nan 8.370 nan 0.000 0.467 24 T N -0.528 114.212 114.554 0.310 0.000 2.607 24 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 24 T C 1.233 176.204 174.700 0.452 0.000 1.049 24 T CA 1.858 64.186 62.100 0.379 0.000 1.162 24 T CB -0.646 68.412 68.868 0.317 0.000 0.863 24 T HN 0.569 nan 8.240 nan 0.000 0.424 25 W N 1.458 122.871 121.300 0.189 0.000 2.342 25 W HA -0.181 4.478 4.660 -0.001 0.000 0.297 25 W C 2.129 178.679 176.519 0.053 0.000 1.213 25 W CA 1.516 58.921 57.345 0.101 0.000 1.251 25 W CB -0.444 28.981 29.460 -0.058 0.000 1.136 25 W HN 0.489 nan 8.180 nan 0.000 0.526 26 H N -0.946 118.315 119.070 0.319 0.000 2.395 26 H HA -0.141 4.414 4.556 -0.002 0.000 0.299 26 H C 1.944 177.265 175.328 -0.012 0.000 1.070 26 H CA 1.772 57.854 56.048 0.056 0.000 1.356 26 H CB -0.631 29.213 29.762 0.136 0.000 1.401 26 H HN 0.114 nan 8.280 nan 0.000 0.524 27 L N -0.179 121.131 121.223 0.145 0.000 1.970 27 L HA -0.161 4.177 4.340 -0.002 0.000 0.212 27 L C 1.449 178.218 176.870 -0.168 0.000 1.071 27 L CA 1.735 56.538 54.840 -0.061 0.000 0.751 27 L CB -0.668 41.305 42.059 -0.144 0.000 0.889 27 L HN 0.163 nan 8.230 nan 0.000 0.432 28 F N -2.239 117.747 119.950 0.060 0.000 2.661 28 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 28 F C 2.129 177.891 175.800 -0.063 0.000 1.137 28 F CA 0.859 58.908 58.000 0.082 0.000 1.454 28 F CB -0.614 38.449 39.000 0.106 0.000 1.103 28 F HN 0.197 nan 8.300 nan 0.000 0.577 29 Y N 0.617 120.780 120.300 -0.228 0.000 2.220 29 Y HA -0.007 4.545 4.550 0.003 0.000 0.291 29 Y C 2.424 178.192 175.900 -0.220 0.000 1.129 29 Y CA 1.344 59.202 58.100 -0.404 0.000 1.161 29 Y CB -0.908 37.066 38.460 -0.810 0.000 0.997 29 Y HN -0.001 nan 8.280 nan 0.000 0.522 30 G N -0.212 108.657 108.800 0.117 0.000 2.476 30 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.218 30 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.218 30 G C 1.634 176.550 174.900 0.027 0.000 1.164 30 G CA 1.196 46.336 45.100 0.067 0.000 0.768 30 G HN 0.509 nan 8.290 nan 0.000 0.560 31 Y N 2.250 122.435 120.300 -0.191 0.000 2.097 31 Y HA -0.096 4.453 4.550 -0.003 0.000 0.282 31 Y C 2.806 178.463 175.900 -0.405 0.000 1.152 31 Y CA 1.323 59.279 58.100 -0.239 0.000 1.136 31 Y CB -0.977 37.385 38.460 -0.163 0.000 0.975 31 Y HN 0.133 nan 8.280 nan 0.000 0.498 32 G N -1.346 107.127 108.800 -0.544 0.000 2.442 32 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.219 32 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.219 32 G C 1.716 176.305 174.900 -0.517 0.000 1.141 32 G CA 0.973 45.489 45.100 -0.975 0.000 0.763 32 G HN 0.553 nan 8.290 nan 0.000 0.554 33 Y N 1.666 121.690 120.300 -0.460 0.000 2.200 33 Y HA -0.132 4.419 4.550 0.001 0.000 0.290 33 Y C 2.842 178.523 175.900 -0.365 0.000 1.137 33 Y CA 1.883 59.772 58.100 -0.353 0.000 1.163 33 Y CB -0.150 38.152 38.460 -0.263 0.000 0.988 33 Y HN 0.118 nan 8.280 nan 0.000 0.518 34 V N -3.181 116.622 119.914 -0.185 0.000 2.667 34 V HA -0.122 3.996 4.120 -0.002 0.000 0.252 34 V C 1.969 177.891 176.094 -0.287 0.000 1.065 34 V CA 1.424 63.561 62.300 -0.271 0.000 1.083 34 V CB -1.256 30.492 31.823 -0.126 0.000 0.692 34 V HN 0.221 nan 8.190 nan 0.000 0.468 35 V N 1.289 121.055 119.914 -0.247 0.000 2.358 35 V HA -0.128 3.991 4.120 -0.002 0.000 0.246 35 V C 3.121 179.050 176.094 -0.275 0.000 1.047 35 V CA 2.138 64.304 62.300 -0.222 0.000 1.035 35 V CB -1.218 30.437 31.823 -0.281 0.000 0.658 35 V HN 0.628 nan 8.190 nan 0.000 0.452 36 A N -0.985 121.613 122.820 -0.370 0.000 1.972 36 A HA -0.267 4.052 4.320 -0.002 0.000 0.219 36 A C 2.194 179.545 177.584 -0.388 0.000 1.169 36 A CA 1.814 53.679 52.037 -0.286 0.000 0.635 36 A CB -0.409 18.478 19.000 -0.189 0.000 0.810 36 A HN 0.624 nan 8.150 nan 0.000 0.446 37 Q N -0.713 118.620 119.800 -0.777 0.000 2.046 37 Q HA -0.156 4.183 4.340 -0.002 0.000 0.200 37 Q C 1.302 177.094 176.000 -0.346 0.000 0.975 37 Q CA 1.519 56.788 55.803 -0.890 0.000 0.836 37 Q CB -0.126 27.963 28.738 -1.082 0.000 0.896 37 Q HN 0.588 nan 8.270 nan 0.000 0.428 38 D N -0.521 119.729 120.400 -0.250 0.000 2.183 38 D HA -0.018 4.621 4.640 -0.002 0.000 0.205 38 D C 0.758 177.035 176.300 -0.038 0.000 0.962 38 D CA 0.853 54.782 54.000 -0.118 0.000 0.849 38 D CB 0.370 41.110 40.800 -0.101 0.000 0.978 38 D HN -0.002 nan 8.370 nan 0.000 0.488 39 R N 0.463 120.944 120.500 -0.031 0.000 2.661 39 R HA 0.162 4.501 4.340 -0.002 0.000 0.429 39 R C 1.133 177.478 176.300 0.075 0.000 1.044 39 R CA -0.254 55.864 56.100 0.029 0.000 1.065 39 R CB -0.026 30.284 30.300 0.016 0.000 1.377 39 R HN 0.067 nan 8.270 nan 0.000 0.600 40 L N 0.495 121.796 121.223 0.130 0.000 1.970 40 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 40 L C 1.868 178.937 176.870 0.332 0.000 1.071 40 L CA 1.900 56.882 54.840 0.237 0.000 0.751 40 L CB -0.617 41.645 42.059 0.338 0.000 0.889 40 L HN 0.215 nan 8.230 nan 0.000 0.432 41 F N 0.054 120.089 119.950 0.141 0.000 2.134 41 F HA -0.275 4.251 4.527 -0.002 0.000 0.299 41 F C 2.722 178.497 175.800 -0.041 0.000 1.097 41 F CA 2.155 60.081 58.000 -0.123 0.000 1.264 41 F CB -0.429 38.343 39.000 -0.380 0.000 1.001 41 F HN 0.358 nan 8.300 nan 0.000 0.479 42 Q N -0.394 119.440 119.800 0.057 0.000 2.096 42 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 42 Q C 2.102 178.090 176.000 -0.020 0.000 0.982 42 Q CA 1.899 57.691 55.803 -0.018 0.000 0.850 42 Q CB -0.107 28.664 28.738 0.055 0.000 0.901 42 Q HN 0.337 nan 8.270 nan 0.000 0.422 43 M N 0.357 120.002 119.600 0.076 0.000 2.175 43 M HA -0.134 4.345 4.480 -0.002 0.000 0.264 43 M C 2.002 178.506 176.300 0.339 0.000 1.063 43 M CA 1.498 56.916 55.300 0.198 0.000 1.119 43 M CB -0.902 31.779 32.600 0.134 0.000 1.377 43 M HN 0.254 nan 8.290 nan 0.000 0.415 44 E N 0.429 120.784 120.200 0.259 0.000 2.152 44 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 44 E C 1.829 178.397 176.600 -0.052 0.000 0.983 44 E CA 1.204 57.743 56.400 0.231 0.000 0.818 44 E CB 0.009 29.926 29.700 0.361 0.000 0.758 44 E HN 0.211 nan 8.360 nan 0.000 0.467 45 M N 0.031 119.463 119.600 -0.279 0.000 2.288 45 M HA 0.166 4.645 4.480 -0.002 0.000 0.266 45 M C 2.168 178.354 176.300 -0.190 0.000 1.072 45 M CA 1.292 56.380 55.300 -0.353 0.000 1.132 45 M CB -1.040 31.222 32.600 -0.565 0.000 1.386 45 M HN 0.289 nan 8.290 nan 0.000 0.432 46 A N 0.044 122.807 122.820 -0.095 0.000 1.929 46 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 46 A C 2.351 179.908 177.584 -0.045 0.000 1.176 46 A CA 1.596 53.610 52.037 -0.039 0.000 0.628 46 A CB -0.639 18.373 19.000 0.020 0.000 0.816 46 A HN 0.476 nan 8.150 nan 0.000 0.444 47 R N -0.238 120.236 120.500 -0.044 0.000 2.081 47 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 47 R C 2.224 178.419 176.300 -0.175 0.000 1.131 47 R CA 1.712 57.699 56.100 -0.188 0.000 0.960 47 R CB -0.251 29.766 30.300 -0.471 0.000 0.856 47 R HN 0.494 nan 8.270 nan 0.000 0.436 48 R N -0.282 120.129 120.500 -0.148 0.000 2.115 48 R HA 0.020 4.358 4.340 -0.002 0.000 0.226 48 R C 2.362 178.636 176.300 -0.044 0.000 1.100 48 R CA 1.468 57.492 56.100 -0.127 0.000 0.980 48 R CB 0.031 30.220 30.300 -0.184 0.000 0.875 48 R HN 0.209 nan 8.270 nan 0.000 0.445 49 S N 0.098 115.783 115.700 -0.026 0.000 2.371 49 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 49 S C 2.061 176.709 174.600 0.079 0.000 1.029 49 S CA 1.802 60.082 58.200 0.133 0.000 0.978 49 S CB -0.228 63.016 63.200 0.074 0.000 0.833 49 S HN 0.537 nan 8.310 nan 0.000 0.466 50 T N -0.105 114.416 114.554 -0.056 0.000 3.035 50 T HA 0.079 4.428 4.350 -0.002 0.000 0.268 50 T C 1.395 175.947 174.700 -0.246 0.000 1.109 50 T CA 0.678 62.680 62.100 -0.163 0.000 1.119 50 T CB -0.147 68.606 68.868 -0.192 0.000 0.900 50 T HN 0.338 nan 8.240 nan 0.000 0.503 51 Q N 0.300 120.009 119.800 -0.152 0.000 2.217 51 Q HA 0.367 4.706 4.340 -0.002 0.000 0.217 51 Q C 0.954 176.951 176.000 -0.005 0.000 0.844 51 Q CA 0.043 55.792 55.803 -0.090 0.000 0.957 51 Q CB 0.870 29.576 28.738 -0.053 0.000 1.127 51 Q HN 0.680 nan 8.270 nan 0.000 0.503 52 G N 2.238 111.026 108.800 -0.020 0.000 2.326 52 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.286 52 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.286 52 G C 0.283 175.202 174.900 0.033 0.000 1.096 52 G CA 0.647 45.750 45.100 0.006 0.000 1.003 52 G HN 0.346 nan 8.290 nan 0.000 0.503 53 T N -3.512 111.051 114.554 0.014 0.000 3.380 53 T HA 0.481 4.830 4.350 -0.002 0.000 0.289 53 T C 1.617 176.269 174.700 -0.081 0.000 1.012 53 T CA 0.557 62.639 62.100 -0.030 0.000 0.944 53 T CB 0.915 69.746 68.868 -0.061 0.000 1.172 53 T HN 0.400 nan 8.240 nan 0.000 0.502 54 V N 1.100 120.990 119.914 -0.041 0.000 2.488 54 V HA 0.062 4.181 4.120 -0.002 0.000 0.246 54 V C 3.056 179.032 176.094 -0.197 0.000 1.046 54 V CA 1.787 63.967 62.300 -0.201 0.000 1.053 54 V CB -0.985 30.668 31.823 -0.284 0.000 0.679 54 V HN 0.721 nan 8.190 nan 0.000 0.458 55 A N 0.400 123.219 122.820 -0.002 0.000 2.067 55 A HA -0.198 4.120 4.320 -0.002 0.000 0.219 55 A C 2.090 179.661 177.584 -0.022 0.000 1.158 55 A CA 1.535 53.603 52.037 0.052 0.000 0.661 55 A CB -0.386 18.692 19.000 0.130 0.000 0.801 55 A HN 0.710 nan 8.150 nan 0.000 0.452 56 E N 0.106 120.264 120.200 -0.071 0.000 2.153 56 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 56 E C 1.672 178.191 176.600 -0.136 0.000 0.988 56 E CA 1.642 57.991 56.400 -0.085 0.000 0.811 56 E CB -0.419 29.225 29.700 -0.093 0.000 0.746 56 E HN 0.680 nan 8.360 nan 0.000 0.466 57 V N -2.247 117.515 119.914 -0.253 0.000 3.661 57 V HA 0.184 4.303 4.120 -0.002 0.000 0.271 57 V C 1.527 177.526 176.094 -0.158 0.000 1.315 57 V CA 0.187 62.300 62.300 -0.311 0.000 1.072 57 V CB -0.050 31.245 31.823 -0.881 0.000 0.830 57 V HN 0.140 nan 8.190 nan 0.000 0.443 58 L N 0.858 121.989 121.223 -0.154 0.000 2.920 58 L HA 0.743 5.082 4.340 -0.002 0.000 0.257 58 L C 1.171 178.104 176.870 0.106 0.000 1.150 58 L CA 0.516 55.320 54.840 -0.060 0.000 0.959 58 L CB 0.452 42.318 42.059 -0.322 0.000 1.321 58 L HN 0.608 nan 8.230 nan 0.000 0.555 59 G N 1.767 110.626 108.800 0.099 0.000 2.526 59 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.250 59 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.250 59 G C 0.465 175.470 174.900 0.175 0.000 1.289 59 G CA 0.009 45.189 45.100 0.133 0.000 0.947 59 G HN 0.234 nan 8.290 nan 0.000 0.517 60 K N -0.578 119.892 120.400 0.116 0.000 2.152 60 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 60 K C 1.335 177.966 176.600 0.052 0.000 1.048 60 K CA 2.128 58.462 56.287 0.079 0.000 0.933 60 K CB -0.147 32.380 32.500 0.045 0.000 0.721 60 K HN 0.370 nan 8.250 nan 0.000 0.447 61 D N 0.519 120.939 120.400 0.032 0.000 2.309 61 D HA -0.106 4.532 4.640 -0.002 0.000 0.212 61 D C 0.917 177.000 176.300 -0.362 0.000 0.968 61 D CA 0.947 54.842 54.000 -0.175 0.000 0.882 61 D CB -0.116 40.504 40.800 -0.300 0.000 0.918 61 D HN 0.320 nan 8.370 nan 0.000 0.503 62 F N -0.190 119.774 119.950 0.023 0.000 2.664 62 F HA 0.098 4.624 4.527 -0.001 0.000 0.303 62 F C 1.968 177.840 175.800 0.121 0.000 1.092 62 F CA -0.199 57.836 58.000 0.059 0.000 1.305 62 F CB 0.288 39.289 39.000 0.002 0.000 1.054 62 F HN -0.229 nan 8.300 nan 0.000 0.565 63 V N 0.636 120.656 119.914 0.177 0.000 2.358 63 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 63 V C 2.543 178.699 176.094 0.103 0.000 1.047 63 V CA 2.179 64.555 62.300 0.126 0.000 1.035 63 V CB -0.393 31.472 31.823 0.071 0.000 0.658 63 V HN 0.332 nan 8.190 nan 0.000 0.452 64 K N 0.142 120.590 120.400 0.081 0.000 2.057 64 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 64 K C 2.118 178.768 176.600 0.083 0.000 1.050 64 K CA 1.869 58.190 56.287 0.056 0.000 0.935 64 K CB -0.523 31.994 32.500 0.029 0.000 0.715 64 K HN 0.319 nan 8.250 nan 0.000 0.439 65 F N 2.374 122.331 119.950 0.012 0.000 2.065 65 F HA -0.260 4.265 4.527 -0.002 0.000 0.298 65 F C 1.562 177.393 175.800 0.052 0.000 1.112 65 F CA 2.168 60.193 58.000 0.041 0.000 1.212 65 F CB -0.394 38.675 39.000 0.114 0.000 0.975 65 F HN 0.150 nan 8.300 nan 0.000 0.476 66 D N 0.542 121.020 120.400 0.131 0.000 2.104 66 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 66 D C 2.243 178.491 176.300 -0.087 0.000 0.994 66 D CA 1.513 55.517 54.000 0.006 0.000 0.830 66 D CB -0.389 40.480 40.800 0.113 0.000 0.959 66 D HN 0.376 nan 8.370 nan 0.000 0.452 67 K N 0.447 120.825 120.400 -0.037 0.000 2.057 67 K HA -0.127 4.191 4.320 -0.002 0.000 0.207 67 K C 1.602 178.157 176.600 -0.075 0.000 1.049 67 K CA 1.014 57.278 56.287 -0.039 0.000 0.931 67 K CB -0.011 32.480 32.500 -0.015 0.000 0.714 67 K HN 0.126 nan 8.250 nan 0.000 0.440 68 D N 0.954 121.279 120.400 -0.126 0.000 2.117 68 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 68 D C 1.930 178.127 176.300 -0.172 0.000 0.987 68 D CA 0.839 54.757 54.000 -0.136 0.000 0.829 68 D CB -0.057 40.656 40.800 -0.145 0.000 0.961 68 D HN 0.083 nan 8.370 nan 0.000 0.460 69 I N 1.013 121.399 120.570 -0.307 0.000 2.179 69 I HA -0.200 3.968 4.170 -0.002 0.000 0.242 69 I C 2.343 178.458 176.117 -0.003 0.000 1.088 69 I CA 1.099 62.245 61.300 -0.257 0.000 1.357 69 I CB -0.663 37.079 38.000 -0.430 0.000 1.051 69 I HN 0.015 nan 8.210 nan 0.000 0.409 70 R N 0.191 120.710 120.500 0.031 0.000 2.115 70 R HA -0.079 4.260 4.340 -0.002 0.000 0.230 70 R C 2.323 178.671 176.300 0.080 0.000 1.111 70 R CA 0.685 56.860 56.100 0.125 0.000 0.976 70 R CB -0.256 30.061 30.300 0.030 0.000 0.870 70 R HN 0.343 nan 8.270 nan 0.000 0.445 71 R N 0.333 120.859 120.500 0.044 0.000 2.159 71 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 71 R C 1.211 177.572 176.300 0.101 0.000 1.131 71 R CA 1.146 57.279 56.100 0.055 0.000 0.982 71 R CB -0.174 30.138 30.300 0.020 0.000 0.868 71 R HN 0.105 nan 8.270 nan 0.000 0.453 72 N N -0.503 118.275 118.700 0.131 0.000 2.268 72 N HA -0.000 4.739 4.740 -0.002 0.000 0.204 72 N C -1.122 174.546 175.510 0.264 0.000 1.124 72 N CA -0.074 53.057 53.050 0.134 0.000 0.838 72 N CB 0.396 38.910 38.487 0.045 0.000 0.994 72 N HN 0.162 nan 8.380 nan 0.000 0.489 73 Y N -3.533 116.814 120.300 0.079 0.000 2.725 73 Y HA 0.478 5.026 4.550 -0.002 0.000 0.333 73 Y C -2.054 174.001 175.900 0.259 0.000 1.242 73 Y CA -1.826 56.357 58.100 0.140 0.000 1.059 73 Y CB 0.480 38.983 38.460 0.072 0.000 1.306 73 Y HN -0.087 nan 8.280 nan 0.000 0.454 74 W N 5.476 126.646 121.300 -0.216 0.000 2.517 74 W HA 0.336 4.995 4.660 -0.002 0.000 0.301 74 W C -2.393 173.994 176.519 -0.219 0.000 1.002 74 W CA -2.205 54.968 57.345 -0.286 0.000 1.415 74 W CB 2.210 31.617 29.460 -0.089 0.000 1.275 74 W HN 0.549 nan 8.180 nan 0.000 0.413 75 P HA -0.209 nan 4.420 nan 0.000 0.215 75 P C 1.112 178.377 177.300 -0.059 0.000 1.153 75 P CA 1.753 64.763 63.100 -0.150 0.000 0.853 75 P CB 0.422 31.963 31.700 -0.265 0.000 0.788 76 D N -0.008 120.249 120.400 -0.238 0.000 2.149 76 D HA -0.138 4.500 4.640 -0.002 0.000 0.198 76 D C 2.060 178.436 176.300 0.127 0.000 0.990 76 D CA 1.670 55.633 54.000 -0.062 0.000 0.839 76 D CB -0.872 39.917 40.800 -0.018 0.000 0.948 76 D HN 0.128 nan 8.370 nan 0.000 0.460 77 A N 0.917 123.906 122.820 0.282 0.000 1.972 77 A HA -0.152 4.166 4.320 -0.002 0.000 0.219 77 A C 2.145 179.855 177.584 0.210 0.000 1.169 77 A CA 0.875 53.069 52.037 0.262 0.000 0.635 77 A CB -0.393 18.794 19.000 0.310 0.000 0.810 77 A HN 0.127 nan 8.150 nan 0.000 0.446 78 I N -0.404 120.319 120.570 0.256 0.000 2.286 78 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 78 I C 2.493 178.756 176.117 0.244 0.000 1.104 78 I CA 1.187 62.653 61.300 0.275 0.000 1.397 78 I CB -1.383 36.858 38.000 0.401 0.000 1.072 78 I HN 0.354 nan 8.210 nan 0.000 0.417 79 R N 0.985 121.612 120.500 0.211 0.000 2.096 79 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 79 R C 2.323 178.673 176.300 0.083 0.000 1.127 79 R CA 1.491 57.659 56.100 0.114 0.000 0.968 79 R CB -0.395 29.888 30.300 -0.029 0.000 0.861 79 R HN 0.346 nan 8.270 nan 0.000 0.440 80 A N 1.153 124.024 122.820 0.084 0.000 1.972 80 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 80 A C 1.983 179.610 177.584 0.071 0.000 1.169 80 A CA 1.144 53.223 52.037 0.070 0.000 0.635 80 A CB -0.249 18.795 19.000 0.074 0.000 0.810 80 A HN 0.340 nan 8.150 nan 0.000 0.446 81 Q N -0.707 119.147 119.800 0.089 0.000 2.172 81 Q HA 0.030 4.369 4.340 -0.002 0.000 0.200 81 Q C 1.862 177.900 176.000 0.062 0.000 0.964 81 Q CA 1.157 57.004 55.803 0.073 0.000 0.855 81 Q CB -0.183 28.604 28.738 0.081 0.000 0.918 81 Q HN 0.735 nan 8.270 nan 0.000 0.444 82 I N 0.358 120.975 120.570 0.078 0.000 2.353 82 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 82 I C 2.259 178.408 176.117 0.054 0.000 1.119 82 I CA 0.677 62.018 61.300 0.069 0.000 1.417 82 I CB -0.244 37.818 38.000 0.104 0.000 1.078 82 I HN 0.127 nan 8.210 nan 0.000 0.421 83 A N 0.655 123.506 122.820 0.051 0.000 2.070 83 A HA -0.054 4.265 4.320 -0.002 0.000 0.220 83 A C 2.270 179.873 177.584 0.033 0.000 1.159 83 A CA 1.631 53.691 52.037 0.038 0.000 0.656 83 A CB -0.527 18.493 19.000 0.032 0.000 0.800 83 A HN 0.427 nan 8.150 nan 0.000 0.453 84 A N -0.774 122.066 122.820 0.033 0.000 2.275 84 A HA 0.481 4.800 4.320 -0.002 0.000 0.212 84 A C 0.771 178.369 177.584 0.023 0.000 1.201 84 A CA -0.342 51.711 52.037 0.027 0.000 0.843 84 A CB -0.354 18.663 19.000 0.028 0.000 0.873 84 A HN 0.430 nan 8.150 nan 0.000 0.492 85 L N 1.091 122.328 121.223 0.023 0.000 2.467 85 L HA 0.196 4.535 4.340 -0.002 0.000 0.270 85 L C 1.221 178.102 176.870 0.018 0.000 1.205 85 L CA -0.279 54.570 54.840 0.016 0.000 0.828 85 L CB 0.657 42.722 42.059 0.010 0.000 1.101 85 L HN 0.390 nan 8.230 nan 0.000 0.479 86 S N 1.152 116.861 115.700 0.016 0.000 2.593 86 S HA 0.237 4.706 4.470 -0.002 0.000 0.269 86 S C -1.792 172.822 174.600 0.024 0.000 1.334 86 S CA -1.094 57.118 58.200 0.019 0.000 1.015 86 S CB 1.016 64.227 63.200 0.018 0.000 0.912 86 S HN 0.437 nan 8.310 nan 0.000 0.541 87 P HA -0.078 nan 4.420 nan 0.000 0.216 87 P C 1.320 178.649 177.300 0.047 0.000 1.150 87 P CA 1.157 64.278 63.100 0.035 0.000 0.837 87 P CB 0.044 31.760 31.700 0.027 0.000 0.786 88 E N -0.134 120.094 120.200 0.046 0.000 2.072 88 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 88 E C 1.608 178.232 176.600 0.039 0.000 0.985 88 E CA 1.329 57.764 56.400 0.058 0.000 0.801 88 E CB -0.891 28.841 29.700 0.054 0.000 0.750 88 E HN 0.102 nan 8.360 nan 0.000 0.452 89 D N -0.678 119.730 120.400 0.014 0.000 2.183 89 D HA -0.113 4.526 4.640 -0.002 0.000 0.203 89 D C 1.770 178.054 176.300 -0.027 0.000 0.969 89 D CA 0.800 54.786 54.000 -0.023 0.000 0.842 89 D CB -0.197 40.588 40.800 -0.025 0.000 0.957 89 D HN 0.211 nan 8.370 nan 0.000 0.484 90 M N 0.379 119.986 119.600 0.012 0.000 2.229 90 M HA -0.065 4.414 4.480 -0.002 0.000 0.264 90 M C 1.945 178.286 176.300 0.068 0.000 1.063 90 M CA 1.134 56.454 55.300 0.033 0.000 1.114 90 M CB -0.245 32.385 32.600 0.049 0.000 1.387 90 M HN -0.256 nan 8.290 nan 0.000 0.420 91 S N 0.412 116.174 115.700 0.103 0.000 2.382 91 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 91 S C 1.807 176.485 174.600 0.130 0.000 1.027 91 S CA 1.523 59.850 58.200 0.212 0.000 0.991 91 S CB -0.553 62.790 63.200 0.238 0.000 0.823 91 S HN 0.584 nan 8.310 nan 0.000 0.469 92 I N 1.363 121.888 120.570 -0.075 0.000 2.091 92 I HA -0.258 3.911 4.170 -0.002 0.000 0.239 92 I C 2.131 178.095 176.117 -0.255 0.000 1.061 92 I CA 1.398 62.440 61.300 -0.430 0.000 1.317 92 I CB -0.482 37.132 38.000 -0.644 0.000 1.031 92 I HN 0.268 nan 8.210 nan 0.000 0.401 93 L N -0.305 120.827 121.223 -0.151 0.000 2.056 93 L HA -0.222 4.117 4.340 -0.002 0.000 0.207 93 L C 2.611 179.521 176.870 0.066 0.000 1.078 93 L CA 1.238 56.033 54.840 -0.075 0.000 0.749 93 L CB -0.585 41.443 42.059 -0.053 0.000 0.901 93 L HN 0.315 nan 8.230 nan 0.000 0.433 94 Q N 0.253 120.129 119.800 0.126 0.000 2.212 94 Q HA -0.025 4.314 4.340 -0.002 0.000 0.199 94 Q C 2.053 178.180 176.000 0.211 0.000 0.950 94 Q CA 1.372 57.303 55.803 0.213 0.000 0.863 94 Q CB -0.488 28.412 28.738 0.271 0.000 0.944 94 Q HN 0.383 nan 8.270 nan 0.000 0.465 95 G N -0.274 108.588 108.800 0.102 0.000 2.491 95 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.218 95 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.218 95 G C 1.365 176.179 174.900 -0.143 0.000 1.180 95 G CA 1.084 45.971 45.100 -0.355 0.000 0.774 95 G HN 0.471 nan 8.290 nan 0.000 0.562 96 Y N 2.010 122.256 120.300 -0.090 0.000 2.128 96 Y HA -0.085 4.464 4.550 -0.002 0.000 0.284 96 Y C 2.985 178.789 175.900 -0.161 0.000 1.154 96 Y CA 1.720 59.751 58.100 -0.115 0.000 1.149 96 Y CB -0.491 37.899 38.460 -0.116 0.000 0.976 96 Y HN 0.257 nan 8.280 nan 0.000 0.505 97 A N -0.191 122.752 122.820 0.204 0.000 1.930 97 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 97 A C 1.959 179.568 177.584 0.043 0.000 1.175 97 A CA 1.857 53.997 52.037 0.172 0.000 0.627 97 A CB -0.764 18.392 19.000 0.261 0.000 0.815 97 A HN 0.534 nan 8.150 nan 0.000 0.443 98 D N -0.171 120.249 120.400 0.033 0.000 2.117 98 D HA -0.092 4.546 4.640 -0.002 0.000 0.197 98 D C 2.080 178.179 176.300 -0.334 0.000 0.987 98 D CA 1.507 55.528 54.000 0.035 0.000 0.829 98 D CB -0.707 40.270 40.800 0.296 0.000 0.961 98 D HN 0.437 nan 8.370 nan 0.000 0.460 99 G N 0.574 108.919 108.800 -0.759 0.000 2.422 99 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 99 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 99 G C 1.667 176.279 174.900 -0.479 0.000 1.146 99 G CA 0.425 44.806 45.100 -1.197 0.000 0.769 99 G HN 0.185 nan 8.290 nan 0.000 0.547 100 M N 0.474 119.837 119.600 -0.395 0.000 2.132 100 M HA -0.048 4.431 4.480 -0.002 0.000 0.263 100 M C 2.401 178.623 176.300 -0.131 0.000 1.065 100 M CA 1.058 56.157 55.300 -0.335 0.000 1.122 100 M CB -0.494 31.782 32.600 -0.540 0.000 1.365 100 M HN 0.120 nan 8.290 nan 0.000 0.411 101 N N 1.029 119.689 118.700 -0.067 0.000 2.120 101 N HA -0.085 4.653 4.740 -0.002 0.000 0.188 101 N C 1.743 177.289 175.510 0.061 0.000 1.024 101 N CA 1.719 54.795 53.050 0.045 0.000 0.852 101 N CB -0.503 38.041 38.487 0.095 0.000 1.003 101 N HN 0.329 nan 8.380 nan 0.000 0.424 102 A N 0.683 123.541 122.820 0.062 0.000 1.883 102 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 102 A C 2.106 179.829 177.584 0.232 0.000 1.186 102 A CA 1.274 53.422 52.037 0.184 0.000 0.624 102 A CB -1.147 18.017 19.000 0.272 0.000 0.822 102 A HN 0.600 nan 8.150 nan 0.000 0.444 103 W N 0.368 121.666 121.300 -0.002 0.000 2.402 103 W HA -0.099 4.559 4.660 -0.004 0.000 0.286 103 W C 1.690 178.143 176.519 -0.110 0.000 1.221 103 W CA 1.387 58.637 57.345 -0.159 0.000 1.257 103 W CB -0.106 29.070 29.460 -0.474 0.000 1.120 103 W HN 0.342 nan 8.180 nan 0.000 0.551 104 I N 0.621 121.187 120.570 -0.007 0.000 2.315 104 I HA -0.302 3.867 4.170 -0.002 0.000 0.248 104 I C 2.038 178.071 176.117 -0.140 0.000 1.117 104 I CA 1.397 62.649 61.300 -0.079 0.000 1.404 104 I CB -0.632 37.384 38.000 0.027 0.000 1.071 104 I HN -0.208 nan 8.210 nan 0.000 0.419 105 D N 1.438 121.788 120.400 -0.083 0.000 2.092 105 D HA -0.181 4.457 4.640 -0.002 0.000 0.193 105 D C 2.153 178.353 176.300 -0.166 0.000 0.994 105 D CA 1.357 55.310 54.000 -0.078 0.000 0.828 105 D CB -0.234 40.562 40.800 -0.007 0.000 0.963 105 D HN 0.312 nan 8.370 nan 0.000 0.450 106 K N 0.392 120.635 120.400 -0.262 0.000 2.103 106 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 106 K C 2.204 178.526 176.600 -0.463 0.000 1.048 106 K CA 0.528 56.587 56.287 -0.379 0.000 0.930 106 K CB -0.140 32.002 32.500 -0.598 0.000 0.716 106 K HN 0.017 nan 8.250 nan 0.000 0.444 107 V N 1.865 121.441 119.914 -0.562 0.000 2.358 107 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 107 V C 1.469 177.410 176.094 -0.256 0.000 1.047 107 V CA 1.706 63.748 62.300 -0.429 0.000 1.035 107 V CB -0.491 31.096 31.823 -0.393 0.000 0.658 107 V HN 0.374 nan 8.190 nan 0.000 0.452 108 N N -1.276 117.297 118.700 -0.212 0.000 2.521 108 N HA -0.073 4.665 4.740 -0.002 0.000 0.188 108 N C 1.418 176.859 175.510 -0.115 0.000 1.146 108 N CA 0.729 53.690 53.050 -0.148 0.000 0.893 108 N CB 0.196 38.614 38.487 -0.114 0.000 0.975 108 N HN 0.329 nan 8.380 nan 0.000 0.451 109 T N -0.902 113.572 114.554 -0.134 0.000 3.000 109 T HA 0.116 4.465 4.350 -0.002 0.000 0.248 109 T C 0.477 175.119 174.700 -0.097 0.000 1.034 109 T CA 0.299 62.339 62.100 -0.100 0.000 1.060 109 T CB 0.261 69.071 68.868 -0.097 0.000 0.983 109 T HN 0.095 nan 8.240 nan 0.000 0.482 110 N N 1.258 119.880 118.700 -0.129 0.000 2.696 110 N HA 0.205 4.944 4.740 -0.002 0.000 0.308 110 N C -2.412 173.038 175.510 -0.099 0.000 1.915 110 N CA -1.325 51.663 53.050 -0.104 0.000 0.906 110 N CB 1.563 39.980 38.487 -0.116 0.000 1.284 110 N HN 0.178 nan 8.380 nan 0.000 0.488 111 P HA -0.059 nan 4.420 nan 0.000 0.221 111 P C 0.715 177.988 177.300 -0.045 0.000 1.150 111 P CA 1.117 64.172 63.100 -0.076 0.000 0.800 111 P CB 0.485 32.142 31.700 -0.072 0.000 0.787 112 E N -0.209 119.969 120.200 -0.036 0.000 2.160 112 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 112 E C 1.593 178.185 176.600 -0.014 0.000 0.991 112 E CA 2.163 58.550 56.400 -0.021 0.000 0.810 112 E CB -1.461 28.228 29.700 -0.018 0.000 0.742 112 E HN 0.412 nan 8.360 nan 0.000 0.466 113 T N -2.527 112.017 114.554 -0.017 0.000 2.955 113 T HA 0.264 4.613 4.350 -0.002 0.000 0.251 113 T C 1.587 176.295 174.700 0.013 0.000 1.002 113 T CA -0.201 61.899 62.100 -0.000 0.000 0.970 113 T CB 0.031 68.899 68.868 0.000 0.000 1.091 113 T HN 0.023 nan 8.240 nan 0.000 0.495 114 L N 0.093 121.308 121.223 -0.013 0.000 2.556 114 L HA 0.473 4.812 4.340 -0.002 0.000 0.226 114 L C 0.323 177.207 176.870 0.022 0.000 1.089 114 L CA -0.257 54.585 54.840 0.004 0.000 0.864 114 L CB 0.187 42.175 42.059 -0.119 0.000 1.067 114 L HN 0.196 nan 8.230 nan 0.000 0.477 115 L N 2.488 123.709 121.223 -0.003 0.000 2.361 115 L HA 0.340 4.679 4.340 -0.002 0.000 0.278 115 L C -2.088 174.852 176.870 0.117 0.000 1.113 115 L CA -1.500 53.351 54.840 0.019 0.000 0.849 115 L CB 0.117 42.158 42.059 -0.029 0.000 1.155 115 L HN -0.211 nan 8.230 nan 0.000 0.452 116 P HA -0.037 nan 4.420 nan 0.000 0.261 116 P C 0.243 177.618 177.300 0.125 0.000 1.173 116 P CA 0.151 63.380 63.100 0.214 0.000 0.760 116 P CB 0.487 32.390 31.700 0.337 0.000 0.783 117 K N 3.174 123.581 120.400 0.012 0.000 2.089 117 K HA -0.319 3.999 4.320 -0.002 0.000 0.210 117 K C 1.621 178.142 176.600 -0.132 0.000 1.048 117 K CA 1.888 58.147 56.287 -0.046 0.000 0.926 117 K CB -0.163 32.298 32.500 -0.066 0.000 0.714 117 K HN 0.310 nan 8.250 nan 0.000 0.448 118 Q N -0.297 119.313 119.800 -0.316 0.000 2.133 118 Q HA -0.181 4.158 4.340 -0.002 0.000 0.208 118 Q C 1.854 177.540 176.000 -0.524 0.000 0.991 118 Q CA 2.289 57.687 55.803 -0.675 0.000 0.867 118 Q CB -0.327 27.421 28.738 -1.651 0.000 0.911 118 Q HN 0.329 nan 8.270 nan 0.000 0.417 119 F N 0.250 120.027 119.950 -0.290 0.000 2.134 119 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 119 F C 1.766 177.479 175.800 -0.146 0.000 1.097 119 F CA 1.342 59.203 58.000 -0.233 0.000 1.264 119 F CB -0.412 38.473 39.000 -0.191 0.000 1.001 119 F HN 0.173 nan 8.300 nan 0.000 0.479 120 N N -0.966 117.777 118.700 0.072 0.000 2.142 120 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 120 N C 1.671 177.168 175.510 -0.022 0.000 1.023 120 N CA 1.637 54.703 53.050 0.026 0.000 0.852 120 N CB -0.285 38.203 38.487 0.002 0.000 0.998 120 N HN 0.127 nan 8.380 nan 0.000 0.424 121 T N 0.354 114.843 114.554 -0.108 0.000 2.665 121 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 121 T C 1.190 175.712 174.700 -0.297 0.000 1.035 121 T CA 1.265 63.215 62.100 -0.251 0.000 1.151 121 T CB -0.334 68.283 68.868 -0.418 0.000 0.862 121 T HN 0.193 nan 8.240 nan 0.000 0.438 122 F N 0.609 120.557 119.950 -0.004 0.000 2.797 122 F HA 0.369 4.894 4.527 -0.002 0.000 0.302 122 F C 1.756 177.731 175.800 0.292 0.000 1.130 122 F CA 0.010 58.115 58.000 0.175 0.000 1.387 122 F CB -0.157 39.063 39.000 0.367 0.000 1.107 122 F HN 0.293 nan 8.300 nan 0.000 0.577 123 G N 1.229 110.214 108.800 0.309 0.000 2.248 123 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.263 123 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.263 123 G C -0.287 174.868 174.900 0.426 0.000 1.082 123 G CA 0.238 45.507 45.100 0.282 0.000 0.863 123 G HN 0.476 nan 8.290 nan 0.000 0.495 124 F N -2.015 118.107 119.950 0.285 0.000 2.773 124 F HA 0.844 5.369 4.527 -0.002 0.000 0.314 124 F C -0.304 175.696 175.800 0.333 0.000 1.160 124 F CA -0.769 57.387 58.000 0.259 0.000 0.920 124 F CB 0.804 39.942 39.000 0.230 0.000 1.323 124 F HN 0.601 nan 8.300 nan 0.000 0.457 125 T N -0.806 113.851 114.554 0.172 0.000 2.930 125 T HA 0.789 5.138 4.350 -0.002 0.000 0.290 125 T C -3.139 171.487 174.700 -0.125 0.000 1.052 125 T CA -2.264 59.725 62.100 -0.185 0.000 1.017 125 T CB 1.915 70.710 68.868 -0.123 0.000 1.137 125 T HN 0.608 nan 8.240 nan 0.000 0.511 126 P HA 0.363 nan 4.420 nan 0.000 0.271 126 P C -0.719 176.603 177.300 0.038 0.000 1.218 126 P CA -0.470 62.562 63.100 -0.112 0.000 0.780 126 P CB 0.647 32.211 31.700 -0.227 0.000 0.901 127 K N 1.900 122.383 120.400 0.138 0.000 2.238 127 K HA 0.437 4.755 4.320 -0.002 0.000 0.239 127 K C 0.370 177.084 176.600 0.191 0.000 0.987 127 K CA -0.889 55.465 56.287 0.111 0.000 0.857 127 K CB 1.650 34.189 32.500 0.064 0.000 1.154 127 K HN 0.341 nan 8.250 nan 0.000 0.439 128 R N 0.447 121.048 120.500 0.168 0.000 2.582 128 R HA 0.137 4.476 4.340 -0.002 0.000 0.271 128 R C -0.690 175.775 176.300 0.274 0.000 1.078 128 R CA -0.160 56.096 56.100 0.260 0.000 1.127 128 R CB 0.421 30.821 30.300 0.167 0.000 1.038 128 R HN 0.394 nan 8.270 nan 0.000 0.500 129 W N 1.144 122.487 121.300 0.072 0.000 2.509 129 W HA 0.277 4.935 4.660 -0.002 0.000 0.351 129 W C 0.110 176.688 176.519 0.098 0.000 1.107 129 W CA -0.467 56.930 57.345 0.087 0.000 1.264 129 W CB 0.942 30.456 29.460 0.089 0.000 1.312 129 W HN 0.566 nan 8.180 nan 0.000 0.608 130 E N 0.770 121.146 120.200 0.293 0.000 2.410 130 E HA 0.483 4.832 4.350 -0.002 0.000 0.269 130 E C -2.372 174.377 176.600 0.248 0.000 0.937 130 E CA -1.974 54.569 56.400 0.239 0.000 0.793 130 E CB 1.907 31.714 29.700 0.178 0.000 1.314 130 E HN -0.067 nan 8.360 nan 0.000 0.447 131 P HA -0.202 nan 4.420 nan 0.000 0.217 131 P C 0.848 178.245 177.300 0.162 0.000 1.151 131 P CA 1.145 64.341 63.100 0.160 0.000 0.849 131 P CB -0.029 31.751 31.700 0.132 0.000 0.787 132 F N 0.970 120.949 119.950 0.048 0.000 2.126 132 F HA -0.206 4.320 4.527 -0.003 0.000 0.299 132 F C 1.687 177.496 175.800 0.014 0.000 1.096 132 F CA 1.696 59.713 58.000 0.028 0.000 1.255 132 F CB -0.702 38.309 39.000 0.018 0.000 0.997 132 F HN -0.137 nan 8.300 nan 0.000 0.479 133 D N 0.223 120.620 120.400 -0.005 0.000 2.117 133 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 133 D C 2.546 178.818 176.300 -0.046 0.000 0.987 133 D CA 1.788 55.684 54.000 -0.174 0.000 0.829 133 D CB -0.655 40.003 40.800 -0.238 0.000 0.961 133 D HN 0.294 nan 8.370 nan 0.000 0.460 134 V N 1.738 121.717 119.914 0.107 0.000 2.343 134 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 134 V C 2.620 178.656 176.094 -0.097 0.000 1.051 134 V CA 1.816 64.127 62.300 0.017 0.000 1.036 134 V CB -0.812 30.934 31.823 -0.129 0.000 0.654 134 V HN 0.179 nan 8.190 nan 0.000 0.451 135 A N -0.757 121.990 122.820 -0.122 0.000 1.898 135 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 135 A C 2.181 179.696 177.584 -0.116 0.000 1.181 135 A CA 1.752 53.725 52.037 -0.107 0.000 0.620 135 A CB -0.449 18.502 19.000 -0.082 0.000 0.819 135 A HN 0.386 nan 8.150 nan 0.000 0.442 136 M N -0.131 119.287 119.600 -0.303 0.000 2.296 136 M HA -0.030 4.449 4.480 -0.002 0.000 0.265 136 M C 1.916 178.092 176.300 -0.207 0.000 1.064 136 M CA 0.736 55.818 55.300 -0.363 0.000 1.109 136 M CB -1.064 31.139 32.600 -0.662 0.000 1.396 136 M HN 0.315 nan 8.290 nan 0.000 0.430 137 I N -0.611 119.899 120.570 -0.100 0.000 2.091 137 I HA -0.331 3.837 4.170 -0.002 0.000 0.239 137 I C 2.424 178.546 176.117 0.008 0.000 1.061 137 I CA 1.687 62.977 61.300 -0.017 0.000 1.317 137 I CB -1.467 36.577 38.000 0.072 0.000 1.031 137 I HN 0.195 nan 8.210 nan 0.000 0.401 138 F N 1.444 121.332 119.950 -0.104 0.000 2.134 138 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 138 F C 2.465 178.220 175.800 -0.075 0.000 1.097 138 F CA 1.437 59.392 58.000 -0.075 0.000 1.264 138 F CB -0.323 38.628 39.000 -0.081 0.000 1.001 138 F HN -0.203 nan 8.300 nan 0.000 0.479 139 V N 0.462 120.350 119.914 -0.043 0.000 2.295 139 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 139 V C 2.753 178.710 176.094 -0.229 0.000 1.049 139 V CA 2.082 64.298 62.300 -0.140 0.000 1.024 139 V CB -1.624 30.151 31.823 -0.080 0.000 0.648 139 V HN 0.545 nan 8.190 nan 0.000 0.447 140 G N -0.369 108.296 108.800 -0.225 0.000 2.422 140 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 140 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 140 G C 1.639 176.429 174.900 -0.184 0.000 1.146 140 G CA 1.676 46.644 45.100 -0.220 0.000 0.769 140 G HN 0.599 nan 8.290 nan 0.000 0.547 141 T N -3.737 110.712 114.554 -0.176 0.000 3.001 141 T HA 0.317 4.666 4.350 -0.002 0.000 0.251 141 T C 1.870 176.486 174.700 -0.141 0.000 1.040 141 T CA 0.833 62.853 62.100 -0.133 0.000 0.985 141 T CB 0.293 69.124 68.868 -0.062 0.000 1.011 141 T HN 0.128 nan 8.240 nan 0.000 0.509 142 M N 1.692 121.133 119.600 -0.265 0.000 3.058 142 M HA 0.660 5.139 4.480 -0.002 0.000 0.242 142 M C 2.305 178.462 176.300 -0.237 0.000 1.512 142 M CA 1.172 56.314 55.300 -0.263 0.000 1.274 142 M CB -0.571 31.636 32.600 -0.655 0.000 1.179 142 M HN 0.117 nan 8.290 nan 0.000 0.573 143 A N 0.482 123.077 122.820 -0.374 0.000 1.930 143 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 143 A C 1.896 179.404 177.584 -0.127 0.000 1.175 143 A CA 2.005 53.925 52.037 -0.195 0.000 0.627 143 A CB -0.957 17.948 19.000 -0.158 0.000 0.815 143 A HN 0.634 nan 8.150 nan 0.000 0.443 144 N N -0.989 117.613 118.700 -0.163 0.000 2.376 144 N HA -0.037 4.702 4.740 -0.002 0.000 0.177 144 N C 1.765 177.164 175.510 -0.186 0.000 1.024 144 N CA 1.020 53.983 53.050 -0.145 0.000 0.893 144 N CB -0.275 38.120 38.487 -0.155 0.000 0.980 144 N HN 0.610 nan 8.380 nan 0.000 0.439 145 R N -1.027 119.309 120.500 -0.274 0.000 2.127 145 R HA 0.104 4.443 4.340 -0.002 0.000 0.217 145 R C 0.412 176.339 176.300 -0.620 0.000 1.074 145 R CA 0.950 56.748 56.100 -0.503 0.000 0.991 145 R CB 0.072 29.937 30.300 -0.725 0.000 0.895 145 R HN 0.076 nan 8.270 nan 0.000 0.450 146 F N -1.523 118.376 119.950 -0.085 0.000 2.706 146 F HA 0.336 4.861 4.527 -0.002 0.000 0.313 146 F C 0.913 176.675 175.800 -0.064 0.000 1.096 146 F CA -0.266 57.692 58.000 -0.070 0.000 1.219 146 F CB 1.276 40.233 39.000 -0.071 0.000 1.051 146 F HN -0.110 nan 8.300 nan 0.000 0.568 147 S N -0.788 114.941 115.700 0.048 0.000 3.082 147 S HA 0.117 4.586 4.470 -0.002 0.000 0.253 147 S C -0.122 174.478 174.600 0.000 0.000 0.961 147 S CA -0.137 58.081 58.200 0.031 0.000 1.129 147 S CB -0.151 63.066 63.200 0.027 0.000 1.083 147 S HN 0.156 nan 8.310 nan 0.000 0.605 148 D N 1.066 121.454 120.400 -0.021 0.000 2.720 148 D HA 0.358 4.996 4.640 -0.002 0.000 0.285 148 D C -0.587 175.697 176.300 -0.028 0.000 1.359 148 D CA 0.039 54.023 54.000 -0.025 0.000 0.818 148 D CB 0.637 41.413 40.800 -0.040 0.000 1.108 148 D HN 0.134 nan 8.370 nan 0.000 0.474 149 S N -0.170 115.517 115.700 -0.022 0.000 2.513 149 S HA 0.601 5.069 4.470 -0.002 0.000 0.276 149 S C -0.103 174.484 174.600 -0.021 0.000 1.254 149 S CA -0.331 57.854 58.200 -0.026 0.000 1.053 149 S CB 1.690 64.876 63.200 -0.022 0.000 0.958 149 S HN 0.232 nan 8.310 nan 0.000 0.491 150 T N 0.607 115.148 114.554 -0.021 0.000 2.885 150 T HA 0.498 4.847 4.350 -0.002 0.000 0.322 150 T C -0.629 174.062 174.700 -0.014 0.000 1.387 150 T CA -0.568 61.522 62.100 -0.016 0.000 1.041 150 T CB 1.119 69.981 68.868 -0.010 0.000 1.287 150 T HN 0.523 nan 8.240 nan 0.000 0.491 151 S N 1.748 117.444 115.700 -0.008 0.000 3.025 151 S HA 0.296 4.765 4.470 -0.002 0.000 0.251 151 S C 0.790 175.399 174.600 0.014 0.000 0.954 151 S CA -0.476 57.723 58.200 -0.001 0.000 1.092 151 S CB 0.085 63.281 63.200 -0.006 0.000 1.079 151 S HN 0.752 nan 8.310 nan 0.000 0.543 152 E N 1.360 121.568 120.200 0.012 0.000 2.160 152 E HA -0.074 4.275 4.350 -0.002 0.000 0.195 152 E C 1.279 177.886 176.600 0.012 0.000 0.991 152 E CA 1.519 57.931 56.400 0.019 0.000 0.810 152 E CB -0.287 29.419 29.700 0.011 0.000 0.742 152 E HN 0.650 nan 8.360 nan 0.000 0.466 153 I N 1.202 121.775 120.570 0.004 0.000 2.286 153 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 153 I C 1.876 177.996 176.117 0.004 0.000 1.104 153 I CA 0.886 62.185 61.300 -0.001 0.000 1.397 153 I CB -0.103 37.894 38.000 -0.004 0.000 1.072 153 I HN 0.000 nan 8.210 nan 0.000 0.417 154 D N 0.863 121.271 120.400 0.013 0.000 2.117 154 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 154 D C 1.825 178.154 176.300 0.049 0.000 0.987 154 D CA 1.237 55.250 54.000 0.022 0.000 0.829 154 D CB -0.544 40.267 40.800 0.018 0.000 0.961 154 D HN 0.433 nan 8.370 nan 0.000 0.460 155 N N 0.405 119.149 118.700 0.074 0.000 2.060 155 N HA -0.201 4.538 4.740 -0.002 0.000 0.195 155 N C 1.898 177.438 175.510 0.051 0.000 1.028 155 N CA 0.647 53.792 53.050 0.159 0.000 0.861 155 N CB -0.177 38.434 38.487 0.206 0.000 1.029 155 N HN 0.053 nan 8.380 nan 0.000 0.428 156 L N 1.286 122.493 121.223 -0.026 0.000 2.046 156 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 156 L C 2.255 179.091 176.870 -0.056 0.000 1.077 156 L CA 1.429 56.215 54.840 -0.089 0.000 0.747 156 L CB -0.605 41.417 42.059 -0.063 0.000 0.896 156 L HN 0.097 nan 8.230 nan 0.000 0.432 157 A N -0.798 122.013 122.820 -0.015 0.000 1.972 157 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 157 A C 2.209 179.805 177.584 0.020 0.000 1.169 157 A CA 1.819 53.855 52.037 -0.001 0.000 0.635 157 A CB -0.914 18.089 19.000 0.006 0.000 0.810 157 A HN 0.502 nan 8.150 nan 0.000 0.446 158 L N -0.826 120.430 121.223 0.056 0.000 2.027 158 L HA -0.065 4.274 4.340 -0.002 0.000 0.206 158 L C 2.203 179.136 176.870 0.104 0.000 1.074 158 L CA 1.984 56.888 54.840 0.108 0.000 0.745 158 L CB -0.618 41.553 42.059 0.187 0.000 0.898 158 L HN 0.312 nan 8.230 nan 0.000 0.433 159 L N -0.718 120.511 121.223 0.010 0.000 2.012 159 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 159 L C 2.337 179.180 176.870 -0.046 0.000 1.073 159 L CA 2.518 57.283 54.840 -0.125 0.000 0.748 159 L CB -1.112 40.655 42.059 -0.486 0.000 0.891 159 L HN 0.364 nan 8.230 nan 0.000 0.431 160 T N -0.214 114.313 114.554 -0.045 0.000 2.708 160 T HA -0.170 4.178 4.350 -0.002 0.000 0.266 160 T C 1.887 176.590 174.700 0.005 0.000 1.037 160 T CA 1.453 63.539 62.100 -0.024 0.000 1.146 160 T CB -0.551 68.300 68.868 -0.027 0.000 0.865 160 T HN 0.539 nan 8.240 nan 0.000 0.435 161 A N 1.097 123.928 122.820 0.019 0.000 1.933 161 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 161 A C 2.276 179.890 177.584 0.050 0.000 1.175 161 A CA 1.201 53.253 52.037 0.026 0.000 0.628 161 A CB -0.822 18.196 19.000 0.031 0.000 0.814 161 A HN 0.492 nan 8.150 nan 0.000 0.444 162 L N -1.149 120.137 121.223 0.106 0.000 2.141 162 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 162 L C 2.540 179.520 176.870 0.184 0.000 1.094 162 L CA 1.521 56.483 54.840 0.204 0.000 0.763 162 L CB -0.344 41.877 42.059 0.270 0.000 0.908 162 L HN 0.329 nan 8.230 nan 0.000 0.437 163 K N -0.067 120.393 120.400 0.100 0.000 2.097 163 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 163 K C 1.659 178.285 176.600 0.044 0.000 1.050 163 K CA 1.407 57.738 56.287 0.073 0.000 0.938 163 K CB 0.029 32.546 32.500 0.028 0.000 0.718 163 K HN 0.192 nan 8.250 nan 0.000 0.442 164 D N 0.256 120.664 120.400 0.014 0.000 2.144 164 D HA -0.156 4.483 4.640 -0.002 0.000 0.200 164 D C 1.700 177.968 176.300 -0.054 0.000 0.978 164 D CA 1.164 55.155 54.000 -0.015 0.000 0.833 164 D CB 0.072 40.860 40.800 -0.021 0.000 0.961 164 D HN 0.158 nan 8.370 nan 0.000 0.470 165 K N -0.670 119.667 120.400 -0.106 0.000 2.021 165 K HA -0.093 4.225 4.320 -0.002 0.000 0.205 165 K C 1.004 177.404 176.600 -0.334 0.000 1.047 165 K CA 1.000 57.112 56.287 -0.291 0.000 0.943 165 K CB -0.043 32.169 32.500 -0.480 0.000 0.725 165 K HN 0.127 nan 8.250 nan 0.000 0.439 166 Y N 0.127 120.439 120.300 0.021 0.000 2.467 166 Y HA 0.338 4.887 4.550 -0.002 0.000 0.250 166 Y C 0.411 176.323 175.900 0.019 0.000 1.155 166 Y CA 0.131 58.244 58.100 0.022 0.000 1.249 166 Y CB 1.188 39.666 38.460 0.030 0.000 1.146 166 Y HN 0.354 nan 8.280 nan 0.000 0.524 167 G N -0.370 108.507 108.800 0.127 0.000 2.712 167 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 167 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 167 G C 0.525 175.477 174.900 0.088 0.000 1.321 167 G CA -0.551 44.600 45.100 0.086 0.000 0.813 167 G HN 0.001 nan 8.290 nan 0.000 0.599 168 V N 1.175 121.121 119.914 0.054 0.000 2.220 168 V HA -0.280 3.839 4.120 -0.002 0.000 0.250 168 V C 3.029 179.150 176.094 0.046 0.000 1.056 168 V CA 3.329 65.653 62.300 0.041 0.000 1.016 168 V CB -1.168 30.669 31.823 0.024 0.000 0.639 168 V HN 0.980 nan 8.190 nan 0.000 0.446 169 S N -0.913 114.813 115.700 0.043 0.000 2.355 169 S HA -0.253 4.216 4.470 -0.002 0.000 0.222 169 S C 1.995 176.621 174.600 0.045 0.000 1.031 169 S CA 1.596 59.819 58.200 0.039 0.000 0.993 169 S CB -0.400 62.819 63.200 0.032 0.000 0.859 169 S HN 0.563 nan 8.310 nan 0.000 0.453 170 Q N 1.230 121.062 119.800 0.053 0.000 2.297 170 Q HA 0.096 4.435 4.340 -0.002 0.000 0.204 170 Q C 1.965 177.987 176.000 0.036 0.000 0.962 170 Q CA 1.207 57.029 55.803 0.032 0.000 0.879 170 Q CB -0.857 27.904 28.738 0.038 0.000 0.947 170 Q HN 0.531 nan 8.270 nan 0.000 0.462 171 G N 0.231 109.096 108.800 0.109 0.000 2.418 171 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 171 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 171 G C 1.361 176.337 174.900 0.127 0.000 1.158 171 G CA 1.008 46.200 45.100 0.154 0.000 0.771 171 G HN 0.398 nan 8.290 nan 0.000 0.545 172 M N 1.542 121.197 119.600 0.092 0.000 2.117 172 M HA 0.173 4.651 4.480 -0.002 0.000 0.262 172 M C 2.610 178.994 176.300 0.141 0.000 1.065 172 M CA 1.694 57.059 55.300 0.108 0.000 1.114 172 M CB -0.374 32.264 32.600 0.064 0.000 1.361 172 M HN 0.212 nan 8.290 nan 0.000 0.408 173 A N -1.308 121.556 122.820 0.074 0.000 2.014 173 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 173 A C 2.101 179.703 177.584 0.031 0.000 1.163 173 A CA 1.573 53.640 52.037 0.050 0.000 0.652 173 A CB -0.960 18.047 19.000 0.012 0.000 0.808 173 A HN 0.381 nan 8.150 nan 0.000 0.449 174 V N -1.464 118.449 119.914 -0.002 0.000 2.379 174 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 174 V C 2.176 178.305 176.094 0.057 0.000 1.044 174 V CA 1.695 63.969 62.300 -0.043 0.000 1.036 174 V CB -0.959 30.746 31.823 -0.197 0.000 0.664 174 V HN 0.608 nan 8.190 nan 0.000 0.453 175 F N 2.234 122.187 119.950 0.004 0.000 2.120 175 F HA -0.245 4.281 4.527 -0.002 0.000 0.300 175 F C 2.200 178.021 175.800 0.034 0.000 1.095 175 F CA 2.024 60.036 58.000 0.019 0.000 1.249 175 F CB -0.246 38.767 39.000 0.023 0.000 0.995 175 F HN 0.240 nan 8.300 nan 0.000 0.480 176 N N -0.116 118.662 118.700 0.130 0.000 2.457 176 N HA -0.123 4.616 4.740 -0.002 0.000 0.180 176 N C 1.720 177.282 175.510 0.087 0.000 1.050 176 N CA 0.669 53.770 53.050 0.086 0.000 0.906 176 N CB -0.403 38.169 38.487 0.143 0.000 0.968 176 N HN 0.544 nan 8.380 nan 0.000 0.445 177 Q N 0.240 120.073 119.800 0.056 0.000 2.187 177 Q HA 0.114 4.453 4.340 -0.002 0.000 0.199 177 Q C 1.665 177.743 176.000 0.131 0.000 0.957 177 Q CA 0.544 56.411 55.803 0.107 0.000 0.857 177 Q CB 0.289 29.051 28.738 0.040 0.000 0.929 177 Q HN 0.310 nan 8.270 nan 0.000 0.453 178 L N -0.271 120.913 121.223 -0.064 0.000 2.221 178 L HA 0.079 4.418 4.340 -0.002 0.000 0.202 178 L C 0.947 177.561 176.870 -0.426 0.000 1.074 178 L CA 0.573 55.298 54.840 -0.191 0.000 0.795 178 L CB 0.310 42.254 42.059 -0.192 0.000 0.960 178 L HN -0.117 nan 8.230 nan 0.000 0.458 179 K N 0.882 120.951 120.400 -0.552 0.000 2.762 179 K HA 0.148 4.467 4.320 -0.002 0.000 0.180 179 K C -0.971 175.380 176.600 -0.416 0.000 1.067 179 K CA -0.658 55.231 56.287 -0.663 0.000 0.973 179 K CB -0.115 31.894 32.500 -0.820 0.000 1.290 179 K HN 0.069 nan 8.250 nan 0.000 0.604 180 W N 2.653 123.837 121.300 -0.193 0.000 2.137 180 W HA 0.196 4.855 4.660 -0.002 0.000 0.344 180 W C 0.768 177.237 176.519 -0.082 0.000 1.286 180 W CA -1.047 56.231 57.345 -0.111 0.000 1.240 180 W CB 0.087 29.502 29.460 -0.076 0.000 1.141 180 W HN 0.243 nan 8.180 nan 0.000 0.579 181 L N 2.751 124.114 121.223 0.233 0.000 2.023 181 L HA 0.103 4.442 4.340 -0.002 0.000 0.205 181 L C 0.651 177.632 176.870 0.186 0.000 1.073 181 L CA 1.497 56.418 54.840 0.135 0.000 0.745 181 L CB -0.759 41.368 42.059 0.113 0.000 0.900 181 L HN 0.461 nan 8.230 nan 0.000 0.435 182 V N -2.538 117.512 119.914 0.227 0.000 3.078 182 V HA 0.603 4.722 4.120 -0.002 0.000 0.311 182 V C -0.932 175.173 176.094 0.017 0.000 1.138 182 V CA -1.027 61.377 62.300 0.172 0.000 1.007 182 V CB 1.666 33.550 31.823 0.101 0.000 1.045 182 V HN 0.308 nan 8.190 nan 0.000 0.432 183 N N 2.414 121.056 118.700 -0.097 0.000 2.519 183 N HA 0.527 5.266 4.740 -0.002 0.000 0.286 183 N C -2.148 173.262 175.510 -0.167 0.000 1.079 183 N CA -1.686 51.145 53.050 -0.366 0.000 0.878 183 N CB 2.621 40.637 38.487 -0.786 0.000 1.375 183 N HN 0.503 nan 8.380 nan 0.000 0.514 184 P HA -0.009 nan 4.420 nan 0.000 0.226 184 P C 0.776 178.031 177.300 -0.074 0.000 1.153 184 P CA 0.778 63.833 63.100 -0.074 0.000 0.777 184 P CB 0.201 31.864 31.700 -0.062 0.000 0.794 185 S N -1.370 114.262 115.700 -0.114 0.000 2.593 185 S HA 0.333 4.802 4.470 -0.002 0.000 0.217 185 S C 1.097 175.665 174.600 -0.053 0.000 0.966 185 S CA -0.299 57.852 58.200 -0.081 0.000 0.914 185 S CB -0.692 62.450 63.200 -0.097 0.000 0.776 185 S HN 0.169 nan 8.310 nan 0.000 0.523 186 A N 3.290 126.085 122.820 -0.042 0.000 2.546 186 A HA 0.445 4.764 4.320 -0.002 0.000 0.243 186 A C -2.137 175.449 177.584 0.004 0.000 1.063 186 A CA -1.013 51.026 52.037 0.002 0.000 0.757 186 A CB -0.693 18.329 19.000 0.037 0.000 0.991 186 A HN 0.312 nan 8.150 nan 0.000 0.503 187 P HA 0.178 nan 4.420 nan 0.000 0.261 187 P C 0.032 177.337 177.300 0.008 0.000 1.183 187 P CA 0.473 63.577 63.100 0.006 0.000 0.761 187 P CB 0.485 32.190 31.700 0.007 0.000 0.785 188 T N -1.273 113.285 114.554 0.006 0.000 2.912 188 T HA 0.319 4.668 4.350 -0.002 0.000 0.288 188 T C 1.060 175.763 174.700 0.004 0.000 1.030 188 T CA -0.597 61.506 62.100 0.006 0.000 1.020 188 T CB 1.196 70.070 68.868 0.010 0.000 1.056 188 T HN 0.133 nan 8.240 nan 0.000 0.480 189 T N 1.475 116.030 114.554 0.002 0.000 2.867 189 T HA 0.137 4.486 4.350 -0.002 0.000 0.268 189 T C 0.762 175.465 174.700 0.006 0.000 1.057 189 T CA 0.863 62.964 62.100 0.001 0.000 1.136 189 T CB -0.384 68.483 68.868 -0.003 0.000 0.874 189 T HN 0.551 nan 8.240 nan 0.000 0.466 190 I N 1.533 122.109 120.570 0.010 0.000 2.331 190 I HA 0.437 4.606 4.170 -0.002 0.000 0.292 190 I C 0.432 176.558 176.117 0.017 0.000 0.998 190 I CA -1.069 60.240 61.300 0.016 0.000 1.267 190 I CB 1.217 39.232 38.000 0.024 0.000 1.386 190 I HN 0.058 nan 8.210 nan 0.000 0.476 191 A N 5.249 128.078 122.820 0.014 0.000 2.483 191 A HA 0.187 4.506 4.320 -0.002 0.000 0.238 191 A C 1.385 178.979 177.584 0.017 0.000 1.070 191 A CA -0.113 51.931 52.037 0.013 0.000 0.770 191 A CB 0.474 19.480 19.000 0.010 0.000 1.008 191 A HN 0.834 nan 8.150 nan 0.000 0.497 192 V N 0.216 120.140 119.914 0.016 0.000 2.469 192 V HA -0.293 3.826 4.120 -0.002 0.000 0.251 192 V C 1.821 177.926 176.094 0.018 0.000 1.064 192 V CA 2.424 64.736 62.300 0.020 0.000 1.066 192 V CB -1.453 30.379 31.823 0.015 0.000 0.667 192 V HN 0.878 nan 8.190 nan 0.000 0.461 193 Q N 0.722 120.531 119.800 0.014 0.000 2.181 193 Q HA -0.148 4.191 4.340 -0.002 0.000 0.205 193 Q C 2.275 178.283 176.000 0.014 0.000 0.980 193 Q CA 2.192 58.002 55.803 0.012 0.000 0.862 193 Q CB -0.315 28.428 28.738 0.009 0.000 0.905 193 Q HN 0.784 nan 8.270 nan 0.000 0.429 194 E N 0.044 120.254 120.200 0.017 0.000 2.042 194 E HA 0.040 4.388 4.350 -0.002 0.000 0.189 194 E C 0.685 177.300 176.600 0.025 0.000 0.974 194 E CA 1.150 57.562 56.400 0.020 0.000 0.806 194 E CB 0.291 30.003 29.700 0.020 0.000 0.769 194 E HN 0.323 nan 8.360 nan 0.000 0.451 195 S N 0.498 116.218 115.700 0.033 0.000 2.627 195 S HA 0.322 4.791 4.470 -0.002 0.000 0.268 195 S C -1.265 173.370 174.600 0.058 0.000 1.130 195 S CA -1.150 57.075 58.200 0.042 0.000 0.819 195 S CB 1.504 64.732 63.200 0.047 0.000 1.100 195 S HN 0.241 nan 8.310 nan 0.000 0.465 196 N N -0.061 118.680 118.700 0.069 0.000 2.321 196 N HA 0.340 5.079 4.740 -0.002 0.000 0.290 196 N C -1.587 174.016 175.510 0.154 0.000 1.212 196 N CA -0.553 52.560 53.050 0.105 0.000 0.767 196 N CB 1.076 39.612 38.487 0.081 0.000 1.494 196 N HN 0.667 nan 8.380 nan 0.000 0.479 197 Y N 1.858 122.186 120.300 0.046 0.000 2.717 197 Y HA 0.120 4.669 4.550 -0.002 0.000 0.330 197 Y C -1.046 174.889 175.900 0.057 0.000 1.217 197 Y CA -0.812 57.326 58.100 0.063 0.000 1.506 197 Y CB 0.561 39.078 38.460 0.096 0.000 1.268 197 Y HN 0.510 nan 8.280 nan 0.000 0.561 198 P HA -0.004 nan 4.420 nan 0.000 0.227 198 P C -0.205 176.906 177.300 -0.314 0.000 1.161 198 P CA 0.773 63.709 63.100 -0.273 0.000 0.788 198 P CB 0.497 32.046 31.700 -0.253 0.000 0.822 199 L N -0.104 120.801 121.223 -0.530 0.000 2.418 199 L HA 0.296 4.635 4.340 -0.002 0.000 0.265 199 L C 0.606 177.377 176.870 -0.165 0.000 1.143 199 L CA -0.428 54.186 54.840 -0.376 0.000 0.809 199 L CB 0.372 42.140 42.059 -0.486 0.000 1.124 199 L HN -0.221 nan 8.230 nan 0.000 0.456 200 K N 1.259 121.485 120.400 -0.289 0.000 2.316 200 K HA 0.625 4.944 4.320 -0.002 0.000 0.251 200 K C -1.346 175.083 176.600 -0.284 0.000 0.934 200 K CA -0.268 55.962 56.287 -0.094 0.000 0.802 200 K CB 1.608 34.094 32.500 -0.022 0.000 1.171 200 K HN 0.132 nan 8.250 nan 0.000 0.426 201 F N 0.707 120.699 119.950 0.069 0.000 2.575 201 F HA 0.399 4.925 4.527 -0.002 0.000 0.330 201 F C 0.675 176.511 175.800 0.059 0.000 1.056 201 F CA -0.969 57.071 58.000 0.068 0.000 0.964 201 F CB 1.218 40.270 39.000 0.087 0.000 1.258 201 F HN 0.399 nan 8.300 nan 0.000 0.484 202 N N 1.557 120.397 118.700 0.232 0.000 2.497 202 N HA 0.070 4.809 4.740 -0.002 0.000 0.271 202 N C -0.825 174.784 175.510 0.166 0.000 1.142 202 N CA -0.017 53.125 53.050 0.154 0.000 0.965 202 N CB 0.849 39.401 38.487 0.109 0.000 1.077 202 N HN 0.807 nan 8.380 nan 0.000 0.462 203 Q N 1.973 121.855 119.800 0.136 0.000 2.217 203 Q HA 0.244 4.583 4.340 -0.002 0.000 0.340 203 Q C -0.413 175.659 176.000 0.120 0.000 0.893 203 Q CA -0.472 55.416 55.803 0.142 0.000 1.142 203 Q CB 0.747 29.576 28.738 0.151 0.000 1.288 203 Q HN 0.460 nan 8.270 nan 0.000 0.426 204 Q N 1.002 120.855 119.800 0.089 0.000 2.118 204 Q HA 0.096 4.435 4.340 -0.002 0.000 0.219 204 Q C -0.392 175.626 176.000 0.030 0.000 0.794 204 Q CA -0.205 55.634 55.803 0.061 0.000 1.035 204 Q CB 0.662 29.429 28.738 0.049 0.000 1.177 204 Q HN 0.587 nan 8.270 nan 0.000 0.478 205 N N 0.473 119.192 118.700 0.032 0.000 2.725 205 N HA -0.166 4.573 4.740 -0.002 0.000 0.251 205 N C -0.117 175.396 175.510 0.004 0.000 1.031 205 N CA 0.845 53.896 53.050 0.001 0.000 0.720 205 N CB -1.206 37.247 38.487 -0.057 0.000 0.930 205 N HN 0.004 nan 8.380 nan 0.000 0.543 206 S N -0.362 115.352 115.700 0.023 0.000 2.500 206 S HA -0.195 4.274 4.470 -0.002 0.000 0.239 206 S C 1.649 176.256 174.600 0.012 0.000 0.989 206 S CA 1.045 59.256 58.200 0.018 0.000 0.951 206 S CB -0.125 63.090 63.200 0.026 0.000 0.759 206 S HN 0.775 nan 8.310 nan 0.000 0.523 207 Q N 1.683 121.490 119.800 0.011 0.000 2.482 207 Q HA -0.014 4.325 4.340 -0.002 0.000 0.209 207 Q C 0.681 176.679 176.000 -0.003 0.000 0.961 207 Q CA 0.567 56.373 55.803 0.006 0.000 0.945 207 Q CB -0.678 28.065 28.738 0.009 0.000 1.012 207 Q HN 0.564 nan 8.270 nan 0.000 0.515 208 T N 0.000 114.549 114.554 -0.008 0.000 3.816 208 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 208 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 208 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658