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 1n8j_1_H DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.058 0.000 1.055 1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 1 S CB 0.000 63.227 63.200 0.044 0.000 0.593 2 L N 3.511 124.795 121.223 0.102 0.000 2.629 2 L HA 0.416 4.756 4.340 -0.000 0.000 0.230 2 L C 0.776 177.705 176.870 0.099 0.000 1.151 2 L CA -0.185 54.702 54.840 0.078 0.000 0.924 2 L CB -0.095 42.013 42.059 0.082 0.000 1.137 2 L HN 0.644 nan 8.230 nan 0.000 0.457 3 I N 1.237 121.871 120.570 0.106 0.000 2.775 3 I HA -0.161 4.009 4.170 -0.000 0.000 0.290 3 I C 1.388 177.546 176.117 0.070 0.000 1.203 3 I CA 0.801 62.163 61.300 0.103 0.000 1.433 3 I CB -0.246 37.802 38.000 0.081 0.000 1.354 3 I HN 0.390 nan 8.210 nan 0.000 0.579 4 N N 2.911 121.656 118.700 0.075 0.000 2.741 4 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 4 N C -0.607 174.915 175.510 0.021 0.000 1.115 4 N CA 0.738 53.816 53.050 0.047 0.000 0.724 4 N CB -0.663 37.846 38.487 0.038 0.000 1.090 4 N HN 0.899 nan 8.380 nan 0.000 0.558 5 T N -2.207 112.355 114.554 0.013 0.000 2.932 5 T HA 0.446 4.796 4.350 -0.000 0.000 0.289 5 T C -0.199 174.472 174.700 -0.048 0.000 1.039 5 T CA -0.901 61.183 62.100 -0.027 0.000 1.024 5 T CB 2.516 71.354 68.868 -0.050 0.000 1.090 5 T HN 0.285 nan 8.240 nan 0.000 0.496 6 K N 2.113 122.472 120.400 -0.069 0.000 2.298 6 K HA 0.413 4.733 4.320 -0.000 0.000 0.280 6 K C 0.638 177.150 176.600 -0.147 0.000 1.032 6 K CA -0.945 55.294 56.287 -0.080 0.000 0.958 6 K CB 0.257 32.717 32.500 -0.066 0.000 0.978 6 K HN 0.719 nan 8.250 nan 0.000 0.472 7 I N 0.482 120.958 120.570 -0.157 0.000 2.836 7 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 7 I C -0.247 175.739 176.117 -0.218 0.000 1.174 7 I CA -0.383 60.733 61.300 -0.308 0.000 1.405 7 I CB 0.585 38.432 38.000 -0.256 0.000 1.385 7 I HN 0.437 nan 8.210 nan 0.000 0.594 8 K N 4.149 124.376 120.400 -0.288 0.000 2.098 8 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 8 K C -2.321 174.279 176.600 -0.001 0.000 0.999 8 K CA -1.454 54.745 56.287 -0.146 0.000 0.924 8 K CB 0.340 32.734 32.500 -0.177 0.000 1.028 8 K HN 0.429 nan 8.250 nan 0.000 0.466 9 P HA 0.004 nan 4.420 nan 0.000 0.267 9 P C -1.087 176.278 177.300 0.109 0.000 1.200 9 P CA 0.200 63.295 63.100 -0.008 0.000 0.772 9 P CB 0.264 31.933 31.700 -0.051 0.000 0.855 10 F N -1.123 118.802 119.950 -0.041 0.000 2.719 10 F HA 0.672 5.199 4.527 -0.000 0.000 0.309 10 F C -1.492 174.303 175.800 -0.008 0.000 1.138 10 F CA -1.134 56.855 58.000 -0.018 0.000 0.943 10 F CB 1.822 40.824 39.000 0.002 0.000 1.304 10 F HN 0.104 nan 8.300 nan 0.000 0.445 11 K N 2.771 123.253 120.400 0.137 0.000 2.687 11 K HA 0.514 4.834 4.320 -0.000 0.000 0.249 11 K C -2.166 174.519 176.600 0.142 0.000 0.994 11 K CA -0.462 55.841 56.287 0.027 0.000 0.913 11 K CB 1.179 33.658 32.500 -0.036 0.000 1.202 11 K HN 0.934 nan 8.250 nan 0.000 0.460 12 N N 1.648 120.464 118.700 0.193 0.000 2.262 12 N HA 0.284 5.024 4.740 -0.000 0.000 0.295 12 N C -1.377 174.155 175.510 0.037 0.000 1.161 12 N CA -0.800 52.331 53.050 0.135 0.000 0.767 12 N CB 1.720 40.329 38.487 0.204 0.000 1.499 12 N HN 0.375 nan 8.380 nan 0.000 0.476 13 Q N 0.667 120.416 119.800 -0.086 0.000 2.260 13 Q HA 0.769 5.109 4.340 -0.000 0.000 0.242 13 Q C -0.765 175.157 176.000 -0.131 0.000 0.932 13 Q CA -0.411 55.222 55.803 -0.283 0.000 0.891 13 Q CB 1.683 29.919 28.738 -0.837 0.000 1.222 13 Q HN 0.720 nan 8.270 nan 0.000 0.453 14 A N 1.369 124.154 122.820 -0.058 0.000 2.593 14 A HA 0.704 5.024 4.320 -0.000 0.000 0.290 14 A C -1.871 175.911 177.584 0.329 0.000 1.126 14 A CA -0.640 51.505 52.037 0.179 0.000 0.695 14 A CB 1.306 20.420 19.000 0.190 0.000 1.290 14 A HN 0.542 nan 8.150 nan 0.000 0.414 15 F N 0.840 120.958 119.950 0.280 0.000 2.458 15 F HA 0.741 5.268 4.527 -0.000 0.000 0.336 15 F C -0.129 175.721 175.800 0.083 0.000 1.114 15 F CA -0.356 57.828 58.000 0.307 0.000 0.987 15 F CB 1.393 40.603 39.000 0.350 0.000 1.130 15 F HN 0.546 nan 8.300 nan 0.000 0.458 16 K N 5.277 125.197 120.400 -0.800 0.000 2.581 16 K HA 0.241 4.561 4.320 -0.000 0.000 0.249 16 K C -0.863 175.263 176.600 -0.790 0.000 0.966 16 K CA -0.613 55.275 56.287 -0.665 0.000 0.811 16 K CB 0.787 33.132 32.500 -0.258 0.000 1.223 16 K HN 0.760 nan 8.250 nan 0.000 0.438 17 N N 3.069 121.322 118.700 -0.745 0.000 2.678 17 N HA -0.247 4.493 4.740 -0.000 0.000 0.268 17 N C 0.575 175.829 175.510 -0.427 0.000 1.010 17 N CA 1.818 54.588 53.050 -0.466 0.000 0.784 17 N CB -0.852 37.492 38.487 -0.240 0.000 0.905 17 N HN 1.126 nan 8.380 nan 0.000 0.552 18 G N -0.777 107.690 108.800 -0.556 0.000 2.268 18 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.240 18 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.240 18 G C -0.073 174.682 174.900 -0.242 0.000 1.010 18 G CA 0.830 45.806 45.100 -0.208 0.000 0.618 18 G HN 0.823 nan 8.290 nan 0.000 0.516 19 E N -0.534 119.408 120.200 -0.431 0.000 2.423 19 E HA 0.748 5.098 4.350 -0.000 0.000 0.269 19 E C -1.252 175.248 176.600 -0.166 0.000 0.948 19 E CA -1.361 54.864 56.400 -0.292 0.000 0.802 19 E CB 1.183 30.789 29.700 -0.157 0.000 1.339 19 E HN 0.031 nan 8.360 nan 0.000 0.445 20 F N 1.128 121.109 119.950 0.051 0.000 2.408 20 F HA 0.494 5.021 4.527 -0.000 0.000 0.344 20 F C 0.402 176.190 175.800 -0.019 0.000 1.112 20 F CA -1.133 56.902 58.000 0.059 0.000 1.096 20 F CB 0.986 40.049 39.000 0.106 0.000 1.129 20 F HN 0.435 nan 8.300 nan 0.000 0.486 21 I N -1.111 119.557 120.570 0.163 0.000 3.074 21 I HA 0.636 4.806 4.170 -0.000 0.000 0.310 21 I C -1.079 175.050 176.117 0.020 0.000 1.153 21 I CA -1.109 60.232 61.300 0.068 0.000 0.993 21 I CB 2.476 40.506 38.000 0.051 0.000 1.237 21 I HN 0.520 nan 8.210 nan 0.000 0.443 22 E N 2.573 122.779 120.200 0.009 0.000 2.175 22 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 22 E C -1.718 174.894 176.600 0.020 0.000 0.969 22 E CA -0.726 55.669 56.400 -0.009 0.000 0.796 22 E CB 2.026 31.711 29.700 -0.026 0.000 1.104 22 E HN 0.563 nan 8.360 nan 0.000 0.395 23 V N 3.785 123.727 119.914 0.047 0.000 2.604 23 V HA 0.506 4.626 4.120 -0.000 0.000 0.305 23 V C 0.101 176.156 176.094 -0.066 0.000 1.043 23 V CA -0.480 61.858 62.300 0.062 0.000 0.888 23 V CB 1.659 33.590 31.823 0.180 0.000 0.995 23 V HN 0.938 nan 8.190 nan 0.000 0.429 24 T N -0.516 113.849 114.554 -0.314 0.000 2.838 24 T HA 0.383 4.733 4.350 -0.000 0.000 0.292 24 T C 0.798 174.915 174.700 -0.972 0.000 1.113 24 T CA -0.156 61.447 62.100 -0.829 0.000 1.008 24 T CB 1.942 70.545 68.868 -0.440 0.000 1.259 24 T HN 0.676 nan 8.240 nan 0.000 0.520 25 E N 0.819 120.339 120.200 -1.135 0.000 2.265 25 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 25 E C 1.239 177.735 176.600 -0.173 0.000 0.996 25 E CA 1.166 57.298 56.400 -0.447 0.000 0.832 25 E CB -0.359 29.201 29.700 -0.232 0.000 0.756 25 E HN 0.633 nan 8.360 nan 0.000 0.491 26 K N 1.247 121.527 120.400 -0.200 0.000 2.097 26 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 26 K C 1.802 178.379 176.600 -0.038 0.000 1.049 26 K CA 1.520 57.750 56.287 -0.095 0.000 0.933 26 K CB -0.120 32.324 32.500 -0.095 0.000 0.717 26 K HN 0.192 nan 8.250 nan 0.000 0.442 27 D N -0.274 120.102 120.400 -0.039 0.000 2.264 27 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 27 D C 1.636 178.008 176.300 0.119 0.000 0.966 27 D CA 1.685 55.714 54.000 0.048 0.000 0.864 27 D CB -0.004 40.841 40.800 0.074 0.000 0.933 27 D HN 0.445 nan 8.370 nan 0.000 0.499 28 T N -1.955 112.668 114.554 0.116 0.000 3.054 28 T HA 0.018 4.368 4.350 -0.000 0.000 0.259 28 T C 0.827 175.596 174.700 0.115 0.000 1.092 28 T CA -0.138 62.076 62.100 0.189 0.000 1.121 28 T CB 0.108 69.151 68.868 0.292 0.000 0.912 28 T HN -0.054 nan 8.240 nan 0.000 0.489 29 E N 1.059 121.294 120.200 0.060 0.000 2.415 29 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 29 E C 1.190 177.799 176.600 0.015 0.000 0.995 29 E CA 0.704 57.116 56.400 0.019 0.000 0.915 29 E CB 0.125 29.825 29.700 -0.001 0.000 0.951 29 E HN 0.541 nan 8.360 nan 0.000 0.449 30 G N 3.233 112.024 108.800 -0.015 0.000 2.179 30 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 30 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 30 G C 0.149 175.053 174.900 0.007 0.000 0.977 30 G CA 0.117 45.209 45.100 -0.012 0.000 0.641 30 G HN 0.451 nan 8.290 nan 0.000 0.533 31 R N -1.765 118.742 120.500 0.011 0.000 2.888 31 R HA 0.563 4.903 4.340 -0.000 0.000 0.264 31 R C -1.091 175.223 176.300 0.024 0.000 1.045 31 R CA -0.944 55.202 56.100 0.076 0.000 0.962 31 R CB 1.004 31.386 30.300 0.136 0.000 1.210 31 R HN 0.092 nan 8.270 nan 0.000 0.479 32 W N 0.617 121.976 121.300 0.098 0.000 2.351 32 W HA 0.349 5.009 4.660 -0.000 0.000 0.311 32 W C -0.136 176.463 176.519 0.133 0.000 1.168 32 W CA 0.221 57.634 57.345 0.114 0.000 1.200 32 W CB 1.655 31.164 29.460 0.083 0.000 1.221 32 W HN 0.319 nan 8.180 nan 0.000 0.519 33 S N 1.595 117.518 115.700 0.372 0.000 2.542 33 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 33 S C -1.176 173.608 174.600 0.306 0.000 1.089 33 S CA -0.880 57.510 58.200 0.315 0.000 0.961 33 S CB 1.886 65.326 63.200 0.400 0.000 1.062 33 S HN 0.133 nan 8.310 nan 0.000 0.483 34 V N 2.854 122.844 119.914 0.127 0.000 2.444 34 V HA 0.475 4.595 4.120 -0.000 0.000 0.294 34 V C -1.445 174.651 176.094 0.003 0.000 1.022 34 V CA -0.508 61.884 62.300 0.152 0.000 0.850 34 V CB 0.850 32.712 31.823 0.066 0.000 0.992 34 V HN 0.823 nan 8.190 nan 0.000 0.426 35 F N 5.170 125.234 119.950 0.190 0.000 2.361 35 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 35 F C -0.226 175.626 175.800 0.087 0.000 1.120 35 F CA -0.468 57.521 58.000 -0.017 0.000 1.102 35 F CB 1.189 39.984 39.000 -0.341 0.000 1.183 35 F HN 0.425 nan 8.300 nan 0.000 0.476 36 F N 5.473 125.371 119.950 -0.086 0.000 2.311 36 F HA 0.488 5.015 4.527 -0.000 0.000 0.371 36 F C -1.010 174.800 175.800 0.016 0.000 1.083 36 F CA -1.100 56.908 58.000 0.013 0.000 1.113 36 F CB 0.050 39.003 39.000 -0.079 0.000 1.349 36 F HN 0.167 nan 8.300 nan 0.000 0.470 37 F N 5.493 125.424 119.950 -0.031 0.000 2.384 37 F HA 0.423 4.950 4.527 -0.000 0.000 0.338 37 F C -0.322 175.482 175.800 0.006 0.000 1.103 37 F CA -0.425 57.577 58.000 0.003 0.000 1.157 37 F CB 0.707 39.697 39.000 -0.017 0.000 1.167 37 F HN 0.414 nan 8.300 nan 0.000 0.529 38 Y N 0.819 121.215 120.300 0.160 0.000 2.588 38 Y HA 0.541 5.091 4.550 -0.000 0.000 0.343 38 Y C -2.727 173.260 175.900 0.144 0.000 1.065 38 Y CA -2.819 55.352 58.100 0.117 0.000 1.038 38 Y CB 0.848 39.413 38.460 0.175 0.000 1.297 38 Y HN 0.209 nan 8.280 nan 0.000 0.467 39 P HA 0.061 nan 4.420 nan 0.000 0.214 39 P C -0.407 176.883 177.300 -0.017 0.000 1.162 39 P CA 2.401 65.528 63.100 0.045 0.000 0.879 39 P CB 0.211 31.969 31.700 0.096 0.000 0.786 40 A N -1.721 121.153 122.820 0.089 0.000 2.594 40 A HA 0.443 4.763 4.320 -0.000 0.000 0.296 40 A C -1.409 176.174 177.584 -0.002 0.000 1.061 40 A CA -0.624 51.425 52.037 0.020 0.000 0.689 40 A CB 0.518 19.509 19.000 -0.016 0.000 1.280 40 A HN -0.169 nan 8.150 nan 0.000 0.406 41 D N -0.064 120.217 120.400 -0.199 0.000 2.361 41 D HA 0.501 5.141 4.640 -0.000 0.000 0.239 41 D C 0.319 175.933 176.300 -1.143 0.000 1.200 41 D CA 0.571 53.913 54.000 -1.098 0.000 0.915 41 D CB -0.172 40.126 40.800 -0.838 0.000 1.170 41 D HN 0.553 nan 8.370 nan 0.000 0.444 42 F N -2.177 116.593 119.950 -1.966 0.000 3.074 42 F HA -0.280 4.247 4.527 -0.000 0.000 0.289 42 F C 1.065 176.516 175.800 -0.583 0.000 0.863 42 F CA 0.600 58.046 58.000 -0.922 0.000 1.121 42 F CB -2.234 36.417 39.000 -0.583 0.000 1.169 42 F HN 0.294 nan 8.300 nan 0.000 0.570 43 T N -3.732 110.561 114.554 -0.434 0.000 2.797 43 T HA 0.721 5.071 4.350 -0.000 0.000 0.267 43 T C 0.805 175.071 174.700 -0.724 0.000 0.986 43 T CA -0.134 61.517 62.100 -0.748 0.000 0.999 43 T CB 0.793 69.438 68.868 -0.373 0.000 1.508 43 T HN -0.091 nan 8.240 nan 0.000 0.595 44 F N -0.663 119.385 119.950 0.163 0.000 2.289 44 F HA 0.278 4.805 4.527 -0.000 0.000 0.280 44 F C 2.716 178.604 175.800 0.146 0.000 1.045 44 F CA -0.110 57.979 58.000 0.148 0.000 1.236 44 F CB -1.249 37.815 39.000 0.107 0.000 1.116 44 F HN 0.237 nan 8.300 nan 0.000 0.550 45 V N -0.036 120.059 119.914 0.302 0.000 2.295 45 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 45 V C 2.373 178.579 176.094 0.187 0.000 1.049 45 V CA 2.197 64.627 62.300 0.216 0.000 1.024 45 V CB -0.993 30.946 31.823 0.192 0.000 0.648 45 V HN 0.337 nan 8.190 nan 0.000 0.447 46 S N 0.164 115.986 115.700 0.204 0.000 2.368 46 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 46 S C 0.027 174.693 174.600 0.111 0.000 1.044 46 S CA 2.349 60.669 58.200 0.200 0.000 1.062 46 S CB -1.528 61.850 63.200 0.296 0.000 0.931 46 S HN 0.509 nan 8.310 nan 0.000 0.440 47 P HA -0.135 nan 4.420 nan 0.000 0.215 47 P C 2.018 179.286 177.300 -0.054 0.000 1.157 47 P CA 1.990 65.070 63.100 -0.032 0.000 0.874 47 P CB -0.505 31.242 31.700 0.078 0.000 0.790 48 T N -2.563 112.012 114.554 0.035 0.000 2.788 48 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 48 T C 1.690 176.410 174.700 0.032 0.000 1.044 48 T CA 1.320 63.440 62.100 0.032 0.000 1.139 48 T CB -0.980 67.930 68.868 0.071 0.000 0.867 48 T HN 0.207 nan 8.240 nan 0.000 0.454 49 E N 1.006 121.255 120.200 0.083 0.000 2.072 49 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 49 E C 2.305 178.891 176.600 -0.024 0.000 0.985 49 E CA 1.104 57.589 56.400 0.141 0.000 0.801 49 E CB -0.316 29.607 29.700 0.372 0.000 0.750 49 E HN 0.487 nan 8.360 nan 0.000 0.452 50 L N 0.350 121.527 121.223 -0.076 0.000 2.093 50 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 50 L C 2.551 179.326 176.870 -0.159 0.000 1.085 50 L CA 1.164 55.889 54.840 -0.192 0.000 0.755 50 L CB -0.551 41.339 42.059 -0.282 0.000 0.904 50 L HN 0.220 nan 8.230 nan 0.000 0.435 51 G N -0.522 108.187 108.800 -0.151 0.000 2.402 51 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.216 51 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.216 51 G C 1.235 176.101 174.900 -0.057 0.000 1.162 51 G CA 0.850 45.875 45.100 -0.126 0.000 0.777 51 G HN 0.338 nan 8.290 nan 0.000 0.539 52 D N 0.341 120.720 120.400 -0.034 0.000 2.123 52 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 52 D C 2.561 178.900 176.300 0.065 0.000 0.992 52 D CA 0.959 54.979 54.000 0.033 0.000 0.833 52 D CB -0.263 40.554 40.800 0.028 0.000 0.954 52 D HN 0.159 nan 8.370 nan 0.000 0.455 53 V N 0.611 120.466 119.914 -0.098 0.000 2.427 53 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 53 V C 2.588 178.721 176.094 0.066 0.000 1.051 53 V CA 1.526 63.739 62.300 -0.145 0.000 1.048 53 V CB -0.775 30.730 31.823 -0.530 0.000 0.666 53 V HN 0.321 nan 8.190 nan 0.000 0.456 54 A N -0.024 122.848 122.820 0.087 0.000 1.902 54 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 54 A C 1.955 179.593 177.584 0.091 0.000 1.181 54 A CA 1.987 54.075 52.037 0.086 0.000 0.623 54 A CB -0.623 18.329 19.000 -0.079 0.000 0.818 54 A HN 0.524 nan 8.150 nan 0.000 0.443 55 D N -0.725 119.710 120.400 0.058 0.000 2.221 55 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 55 D C 1.174 177.437 176.300 -0.062 0.000 0.982 55 D CA 1.105 55.097 54.000 -0.013 0.000 0.857 55 D CB -0.361 40.409 40.800 -0.049 0.000 0.934 55 D HN 0.688 nan 8.370 nan 0.000 0.475 56 H N -1.558 117.528 119.070 0.027 0.000 2.549 56 H HA 0.009 4.565 4.556 -0.000 0.000 0.279 56 H C 1.136 176.508 175.328 0.074 0.000 1.018 56 H CA -0.240 55.823 56.048 0.025 0.000 1.175 56 H CB 0.419 30.178 29.762 -0.005 0.000 1.485 56 H HN 0.120 nan 8.280 nan 0.000 0.543 57 Y N 2.673 123.010 120.300 0.062 0.000 2.165 57 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 57 Y C 2.245 178.150 175.900 0.008 0.000 1.155 57 Y CA 1.326 59.448 58.100 0.037 0.000 1.164 57 Y CB 0.130 38.630 38.460 0.067 0.000 0.978 57 Y HN 0.112 nan 8.280 nan 0.000 0.513 58 E N 0.151 120.341 120.200 -0.016 0.000 2.049 58 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 58 E C 2.163 178.691 176.600 -0.119 0.000 1.007 58 E CA 1.630 57.965 56.400 -0.108 0.000 0.809 58 E CB -0.433 29.236 29.700 -0.052 0.000 0.749 58 E HN 0.651 nan 8.360 nan 0.000 0.450 59 E N 0.670 120.836 120.200 -0.056 0.000 2.038 59 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 59 E C 2.415 178.979 176.600 -0.061 0.000 1.000 59 E CA 0.893 57.270 56.400 -0.037 0.000 0.803 59 E CB -0.088 29.625 29.700 0.022 0.000 0.750 59 E HN 0.149 nan 8.360 nan 0.000 0.448 60 L N 0.657 121.844 121.223 -0.060 0.000 2.042 60 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 60 L C 2.839 179.610 176.870 -0.166 0.000 1.076 60 L CA 1.075 55.864 54.840 -0.085 0.000 0.749 60 L CB -0.405 41.635 42.059 -0.032 0.000 0.893 60 L HN 0.207 nan 8.230 nan 0.000 0.432 61 Q N 0.005 119.613 119.800 -0.320 0.000 2.124 61 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 61 Q C 2.206 178.107 176.000 -0.165 0.000 0.977 61 Q CA 1.433 57.044 55.803 -0.321 0.000 0.850 61 Q CB -0.166 28.280 28.738 -0.486 0.000 0.901 61 Q HN 0.396 nan 8.270 nan 0.000 0.429 62 K N 0.416 120.735 120.400 -0.135 0.000 2.209 62 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 62 K C 1.714 178.277 176.600 -0.061 0.000 1.048 62 K CA 0.524 56.762 56.287 -0.082 0.000 0.940 62 K CB 0.056 32.515 32.500 -0.068 0.000 0.729 62 K HN 0.116 nan 8.250 nan 0.000 0.451 63 L N -0.414 120.766 121.223 -0.071 0.000 2.591 63 L HA 0.163 4.503 4.340 -0.000 0.000 0.228 63 L C 0.791 177.633 176.870 -0.047 0.000 1.133 63 L CA 0.271 55.068 54.840 -0.071 0.000 0.880 63 L CB 0.103 42.103 42.059 -0.099 0.000 1.033 63 L HN 0.409 nan 8.230 nan 0.000 0.450 64 G N 0.798 109.585 108.800 -0.022 0.000 2.221 64 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.265 64 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.265 64 G C -0.085 174.881 174.900 0.109 0.000 1.041 64 G CA 0.124 45.250 45.100 0.043 0.000 0.807 64 G HN 0.144 nan 8.290 nan 0.000 0.502 65 V N 0.815 120.755 119.914 0.045 0.000 2.417 65 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 65 V C -0.291 175.819 176.094 0.025 0.000 1.024 65 V CA -1.080 61.280 62.300 0.100 0.000 0.861 65 V CB 1.808 33.666 31.823 0.058 0.000 0.985 65 V HN 0.284 nan 8.190 nan 0.000 0.436 66 D N 3.234 123.655 120.400 0.035 0.000 2.175 66 D HA 0.502 5.142 4.640 -0.000 0.000 0.248 66 D C -0.516 175.605 176.300 -0.299 0.000 1.047 66 D CA -0.150 53.781 54.000 -0.114 0.000 0.883 66 D CB 2.618 43.322 40.800 -0.158 0.000 1.180 66 D HN 0.240 nan 8.370 nan 0.000 0.438 67 V N 2.608 122.289 119.914 -0.388 0.000 2.435 67 V HA 0.317 4.437 4.120 -0.000 0.000 0.290 67 V C -0.960 174.615 176.094 -0.865 0.000 1.030 67 V CA -0.645 61.303 62.300 -0.587 0.000 0.881 67 V CB 0.900 32.278 31.823 -0.741 0.000 0.983 67 V HN 0.407 nan 8.190 nan 0.000 0.445 68 Y N 2.334 122.382 120.300 -0.419 0.000 2.327 68 Y HA 0.490 5.040 4.550 -0.000 0.000 0.325 68 Y C 0.542 176.272 175.900 -0.282 0.000 0.999 68 Y CA -0.637 57.257 58.100 -0.344 0.000 1.195 68 Y CB 2.013 40.133 38.460 -0.566 0.000 1.132 68 Y HN 0.670 nan 8.280 nan 0.000 0.455 69 S N 1.914 117.625 115.700 0.019 0.000 2.616 69 S HA 0.868 5.338 4.470 -0.000 0.000 0.277 69 S C -0.717 173.936 174.600 0.088 0.000 1.234 69 S CA -0.571 57.719 58.200 0.150 0.000 1.028 69 S CB 1.610 65.013 63.200 0.339 0.000 0.988 69 S HN 0.345 nan 8.310 nan 0.000 0.522 70 V N 1.830 121.735 119.914 -0.016 0.000 2.808 70 V HA 0.820 4.940 4.120 -0.000 0.000 0.308 70 V C -0.299 175.618 176.094 -0.295 0.000 1.099 70 V CA -0.460 61.715 62.300 -0.208 0.000 0.920 70 V CB 1.603 33.017 31.823 -0.681 0.000 1.014 70 V HN 1.248 nan 8.190 nan 0.000 0.425 71 S N 0.950 116.525 115.700 -0.208 0.000 2.607 71 S HA 0.460 4.930 4.470 -0.000 0.000 0.273 71 S C 0.452 175.039 174.600 -0.021 0.000 1.148 71 S CA 0.121 58.132 58.200 -0.315 0.000 0.833 71 S CB 1.974 64.766 63.200 -0.681 0.000 1.130 71 S HN 1.106 nan 8.310 nan 0.000 0.470 72 T N -1.060 113.481 114.554 -0.021 0.000 3.215 72 T HA 0.168 4.518 4.350 -0.000 0.000 0.254 72 T C 0.085 174.787 174.700 0.002 0.000 1.149 72 T CA 0.043 62.154 62.100 0.018 0.000 1.042 72 T CB -0.780 68.099 68.868 0.018 0.000 0.966 72 T HN 0.595 nan 8.240 nan 0.000 0.534 73 D N 2.839 123.232 120.400 -0.012 0.000 2.377 73 D HA 0.231 4.871 4.640 -0.000 0.000 0.245 73 D C 0.895 177.093 176.300 -0.170 0.000 1.196 73 D CA 0.080 54.034 54.000 -0.077 0.000 0.962 73 D CB 1.128 41.874 40.800 -0.091 0.000 1.127 73 D HN 0.455 nan 8.370 nan 0.000 0.471 74 T N -2.175 112.255 114.554 -0.206 0.000 2.824 74 T HA 0.074 4.423 4.350 -0.000 0.000 0.277 74 T C 1.475 175.888 174.700 -0.479 0.000 0.975 74 T CA -0.490 61.473 62.100 -0.228 0.000 0.966 74 T CB 0.681 69.475 68.868 -0.123 0.000 1.054 74 T HN 0.445 nan 8.240 nan 0.000 0.533 75 H N -0.186 118.608 119.070 -0.460 0.000 2.495 75 H HA 0.029 4.585 4.556 -0.000 0.000 0.287 75 H C 1.611 176.741 175.328 -0.329 0.000 1.033 75 H CA 0.789 56.610 56.048 -0.379 0.000 1.307 75 H CB -0.818 28.641 29.762 -0.506 0.000 1.401 75 H HN 0.654 nan 8.280 nan 0.000 0.555 76 F N 2.070 121.599 119.950 -0.702 0.000 2.102 76 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 76 F C 2.745 178.489 175.800 -0.094 0.000 1.105 76 F CA 1.510 59.333 58.000 -0.297 0.000 1.239 76 F CB -0.500 38.316 39.000 -0.308 0.000 0.991 76 F HN 0.096 nan 8.300 nan 0.000 0.474 77 T N -1.580 112.997 114.554 0.038 0.000 2.788 77 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 77 T C 1.488 176.255 174.700 0.112 0.000 1.044 77 T CA 1.766 63.917 62.100 0.085 0.000 1.139 77 T CB -0.638 68.237 68.868 0.012 0.000 0.867 77 T HN 0.434 nan 8.240 nan 0.000 0.454 78 H N 0.464 119.605 119.070 0.119 0.000 2.387 78 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 78 H C 2.499 177.741 175.328 -0.144 0.000 1.090 78 H CA 1.182 57.309 56.048 0.131 0.000 1.332 78 H CB 0.087 29.988 29.762 0.231 0.000 1.386 78 H HN 0.243 nan 8.280 nan 0.000 0.516 79 K N 1.070 121.325 120.400 -0.241 0.000 2.057 79 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 79 K C 2.388 178.875 176.600 -0.189 0.000 1.050 79 K CA 0.990 56.824 56.287 -0.756 0.000 0.935 79 K CB -0.081 32.188 32.500 -0.386 0.000 0.715 79 K HN 0.232 nan 8.250 nan 0.000 0.439 80 A N 0.639 123.502 122.820 0.072 0.000 1.902 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 80 A C 1.883 179.656 177.584 0.315 0.000 1.181 80 A CA 1.313 53.479 52.037 0.215 0.000 0.623 80 A CB -1.056 18.135 19.000 0.318 0.000 0.818 80 A HN 0.702 nan 8.150 nan 0.000 0.443 81 W N 0.250 121.534 121.300 -0.027 0.000 2.402 81 W HA -0.145 4.515 4.660 0.000 0.000 0.286 81 W C 1.990 178.437 176.519 -0.120 0.000 1.221 81 W CA 1.462 58.634 57.345 -0.288 0.000 1.257 81 W CB -0.826 28.227 29.460 -0.678 0.000 1.120 81 W HN 0.644 nan 8.180 nan 0.000 0.551 82 H N -1.054 117.982 119.070 -0.055 0.000 2.457 82 H HA -0.054 4.502 4.556 -0.000 0.000 0.294 82 H C 2.244 177.527 175.328 -0.074 0.000 1.064 82 H CA 2.287 58.244 56.048 -0.151 0.000 1.330 82 H CB 0.069 29.740 29.762 -0.151 0.000 1.395 82 H HN -0.089 nan 8.280 nan 0.000 0.541 83 S N -1.113 114.623 115.700 0.060 0.000 2.388 83 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 83 S C 2.054 176.678 174.600 0.039 0.000 1.034 83 S CA 0.840 59.071 58.200 0.050 0.000 0.963 83 S CB 0.030 63.281 63.200 0.084 0.000 0.827 83 S HN 0.628 nan 8.310 nan 0.000 0.481 84 S N 0.285 116.050 115.700 0.110 0.000 2.593 84 S HA 0.228 4.698 4.470 -0.000 0.000 0.217 84 S C 0.572 175.234 174.600 0.103 0.000 0.966 84 S CA -0.293 57.992 58.200 0.140 0.000 0.914 84 S CB 0.110 63.468 63.200 0.263 0.000 0.776 84 S HN 0.199 nan 8.310 nan 0.000 0.523 85 S N 0.657 116.351 115.700 -0.010 0.000 2.519 85 S HA 0.351 4.821 4.470 -0.000 0.000 0.309 85 S C 0.837 175.320 174.600 -0.194 0.000 1.100 85 S CA -0.661 57.484 58.200 -0.092 0.000 1.059 85 S CB 1.138 64.210 63.200 -0.213 0.000 1.008 85 S HN 0.221 nan 8.310 nan 0.000 0.478 86 E N 2.594 122.718 120.200 -0.127 0.000 2.049 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 86 E C 2.125 178.605 176.600 -0.200 0.000 1.007 86 E CA 2.150 58.468 56.400 -0.137 0.000 0.809 86 E CB -0.975 28.677 29.700 -0.080 0.000 0.749 86 E HN 0.935 nan 8.360 nan 0.000 0.450 87 T N 0.203 114.634 114.554 -0.206 0.000 2.746 87 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 87 T C 2.002 176.479 174.700 -0.372 0.000 1.039 87 T CA 0.954 62.908 62.100 -0.242 0.000 1.142 87 T CB -0.184 68.563 68.868 -0.200 0.000 0.866 87 T HN -0.039 nan 8.240 nan 0.000 0.444 88 I N 2.483 122.733 120.570 -0.534 0.000 2.394 88 I HA 0.082 4.252 4.170 -0.000 0.000 0.251 88 I C 3.106 178.814 176.117 -0.682 0.000 1.136 88 I CA 0.837 61.728 61.300 -0.682 0.000 1.425 88 I CB -1.850 35.524 38.000 -1.043 0.000 1.079 88 I HN 0.401 nan 8.210 nan 0.000 0.425 89 A N 1.823 124.224 122.820 -0.700 0.000 2.070 89 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 89 A C 2.108 179.406 177.584 -0.477 0.000 1.159 89 A CA 1.473 52.999 52.037 -0.851 0.000 0.656 89 A CB -0.636 18.091 19.000 -0.455 0.000 0.800 89 A HN 0.633 nan 8.150 nan 0.000 0.453 90 K N -0.475 119.726 120.400 -0.332 0.000 2.444 90 K HA 0.259 4.579 4.320 -0.000 0.000 0.193 90 K C -0.049 176.418 176.600 -0.223 0.000 1.024 90 K CA -0.076 56.085 56.287 -0.209 0.000 1.077 90 K CB -0.195 32.205 32.500 -0.167 0.000 0.833 90 K HN 0.414 nan 8.250 nan 0.000 0.517 91 I N 2.510 122.912 120.570 -0.280 0.000 2.471 91 I HA 0.019 4.189 4.170 -0.000 0.000 0.286 91 I C 0.697 176.559 176.117 -0.425 0.000 1.079 91 I CA 0.005 60.996 61.300 -0.515 0.000 1.398 91 I CB 1.014 38.610 38.000 -0.674 0.000 1.403 91 I HN 0.158 nan 8.210 nan 0.000 0.530 92 K N 5.502 125.526 120.400 -0.626 0.000 2.402 92 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 92 K C -0.515 175.770 176.600 -0.526 0.000 1.056 92 K CA -0.189 55.849 56.287 -0.414 0.000 1.069 92 K CB 0.501 32.926 32.500 -0.125 0.000 0.888 92 K HN 0.528 nan 8.250 nan 0.000 0.546 93 Y N -0.421 119.470 120.300 -0.681 0.000 2.480 93 Y HA 0.656 5.206 4.550 -0.000 0.000 0.323 93 Y C 0.173 175.876 175.900 -0.329 0.000 1.267 93 Y CA -2.191 55.545 58.100 -0.607 0.000 1.336 93 Y CB 0.217 38.182 38.460 -0.826 0.000 1.361 93 Y HN -0.183 nan 8.280 nan 0.000 0.518 94 A N 2.309 125.139 122.820 0.017 0.000 2.450 94 A HA 0.459 4.779 4.320 -0.000 0.000 0.255 94 A C -0.425 177.263 177.584 0.174 0.000 1.096 94 A CA -0.570 51.507 52.037 0.067 0.000 0.778 94 A CB -0.490 18.609 19.000 0.165 0.000 1.031 94 A HN 0.794 nan 8.150 nan 0.000 0.494 95 M N 3.904 123.591 119.600 0.145 0.000 2.055 95 M HA 0.312 4.792 4.480 -0.000 0.000 0.346 95 M C -0.750 175.666 176.300 0.193 0.000 1.074 95 M CA 0.204 55.567 55.300 0.105 0.000 1.009 95 M CB 0.522 33.123 32.600 0.001 0.000 1.423 95 M HN 0.533 nan 8.290 nan 0.000 0.410 96 I N 2.116 122.796 120.570 0.184 0.000 2.529 96 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 96 I C 0.974 177.314 176.117 0.372 0.000 1.082 96 I CA -0.142 61.300 61.300 0.237 0.000 1.406 96 I CB 1.007 39.094 38.000 0.144 0.000 1.405 96 I HN 0.671 nan 8.210 nan 0.000 0.548 97 G N 3.238 112.246 108.800 0.345 0.000 2.332 97 G HA2 0.326 4.286 3.960 -0.000 0.000 0.310 97 G HA3 0.326 4.286 3.960 -0.000 0.000 0.310 97 G C -0.718 174.271 174.900 0.148 0.000 1.123 97 G CA -0.139 45.119 45.100 0.263 0.000 0.873 97 G HN 0.673 nan 8.290 nan 0.000 0.460 98 D N 2.259 122.729 120.400 0.117 0.000 2.886 98 D HA 0.277 4.917 4.640 -0.000 0.000 0.355 98 D C -0.987 175.354 176.300 0.070 0.000 1.274 98 D CA -1.564 52.493 54.000 0.096 0.000 0.836 98 D CB 1.215 42.083 40.800 0.114 0.000 1.109 98 D HN 0.175 nan 8.370 nan 0.000 0.488 99 P HA -0.168 nan 4.420 nan 0.000 0.219 99 P C 1.292 178.617 177.300 0.041 0.000 1.146 99 P CA 1.217 64.341 63.100 0.042 0.000 0.808 99 P CB -0.025 31.700 31.700 0.042 0.000 0.779 100 T N -4.961 109.621 114.554 0.048 0.000 3.055 100 T HA 0.214 4.564 4.350 -0.000 0.000 0.265 100 T C 1.696 176.419 174.700 0.039 0.000 1.111 100 T CA 0.931 63.055 62.100 0.040 0.000 1.118 100 T CB -1.116 67.777 68.868 0.042 0.000 0.909 100 T HN 0.251 nan 8.240 nan 0.000 0.501 101 G N 0.779 109.609 108.800 0.050 0.000 2.162 101 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 101 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 101 G C 1.115 176.045 174.900 0.050 0.000 0.976 101 G CA 0.347 45.477 45.100 0.051 0.000 0.655 101 G HN 1.061 nan 8.290 nan 0.000 0.533 102 A N -0.182 122.671 122.820 0.054 0.000 1.898 102 A HA 0.294 4.614 4.320 -0.000 0.000 0.216 102 A C 2.354 179.974 177.584 0.060 0.000 1.181 102 A CA 1.829 53.894 52.037 0.047 0.000 0.620 102 A CB -0.284 18.747 19.000 0.052 0.000 0.819 102 A HN 0.894 nan 8.150 nan 0.000 0.442 103 L N -0.457 120.825 121.223 0.098 0.000 2.027 103 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 103 L C 2.595 179.602 176.870 0.228 0.000 1.074 103 L CA 2.201 57.114 54.840 0.122 0.000 0.745 103 L CB -0.663 41.443 42.059 0.078 0.000 0.898 103 L HN 0.405 nan 8.230 nan 0.000 0.433 104 T N -0.598 114.085 114.554 0.216 0.000 2.788 104 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 104 T C 1.905 176.570 174.700 -0.059 0.000 1.044 104 T CA 1.236 63.379 62.100 0.071 0.000 1.139 104 T CB -0.167 68.751 68.868 0.084 0.000 0.867 104 T HN 0.346 nan 8.240 nan 0.000 0.454 105 R N 0.916 121.406 120.500 -0.016 0.000 2.148 105 R HA 0.059 4.399 4.340 -0.000 0.000 0.223 105 R C 2.293 178.540 176.300 -0.087 0.000 1.088 105 R CA 0.770 56.840 56.100 -0.049 0.000 0.985 105 R CB -0.167 30.115 30.300 -0.030 0.000 0.880 105 R HN 0.279 nan 8.270 nan 0.000 0.451 106 N N 0.364 119.007 118.700 -0.096 0.000 2.166 106 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 106 N C 0.769 176.023 175.510 -0.426 0.000 1.019 106 N CA 1.263 54.169 53.050 -0.242 0.000 0.856 106 N CB -0.110 38.205 38.487 -0.287 0.000 0.993 106 N HN 0.143 nan 8.380 nan 0.000 0.426 107 F N 0.552 120.274 119.950 -0.381 0.000 2.664 107 F HA 0.085 4.612 4.527 -0.000 0.000 0.301 107 F C 0.452 176.063 175.800 -0.316 0.000 1.126 107 F CA -0.461 57.203 58.000 -0.560 0.000 1.373 107 F CB -0.323 38.060 39.000 -1.029 0.000 1.042 107 F HN -0.080 nan 8.300 nan 0.000 0.535 108 D N 1.440 121.782 120.400 -0.097 0.000 2.692 108 D HA -0.329 4.311 4.640 -0.000 0.000 0.233 108 D C 0.490 176.769 176.300 -0.034 0.000 1.172 108 D CA 0.841 54.812 54.000 -0.050 0.000 0.636 108 D CB -1.262 39.526 40.800 -0.019 0.000 1.028 108 D HN 0.483 nan 8.370 nan 0.000 0.419 109 N N -0.467 118.166 118.700 -0.112 0.000 2.238 109 N HA 0.075 4.815 4.740 -0.000 0.000 0.235 109 N C -0.106 175.324 175.510 -0.134 0.000 1.209 109 N CA -0.573 52.383 53.050 -0.156 0.000 0.879 109 N CB 0.126 38.376 38.487 -0.395 0.000 1.136 109 N HN 0.223 nan 8.380 nan 0.000 0.517 110 M N 1.718 121.268 119.600 -0.082 0.000 2.180 110 M HA 0.252 4.732 4.480 -0.000 0.000 0.358 110 M C -0.417 175.868 176.300 -0.026 0.000 1.233 110 M CA -0.086 55.187 55.300 -0.046 0.000 1.114 110 M CB 0.591 33.173 32.600 -0.029 0.000 1.594 110 M HN -0.121 nan 8.290 nan 0.000 0.467 111 R N 4.072 124.563 120.500 -0.014 0.000 2.308 111 R HA 0.123 4.463 4.340 -0.000 0.000 0.325 111 R C 0.493 176.792 176.300 -0.002 0.000 1.161 111 R CA -0.451 55.646 56.100 -0.005 0.000 1.022 111 R CB 0.260 30.562 30.300 0.004 0.000 1.091 111 R HN 0.717 nan 8.270 nan 0.000 0.497 112 E N 1.925 122.122 120.200 -0.004 0.000 2.118 112 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 112 E C 1.159 177.760 176.600 0.002 0.000 0.992 112 E CA 1.450 57.848 56.400 -0.002 0.000 0.804 112 E CB 0.133 29.831 29.700 -0.004 0.000 0.741 112 E HN 0.646 nan 8.360 nan 0.000 0.458 113 D N 0.057 120.459 120.400 0.003 0.000 2.348 113 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 113 D C 1.117 177.422 176.300 0.008 0.000 0.970 113 D CA 0.652 54.655 54.000 0.005 0.000 0.889 113 D CB -0.126 40.677 40.800 0.006 0.000 0.912 113 D HN 0.273 nan 8.370 nan 0.000 0.524 114 E N -0.711 119.494 120.200 0.009 0.000 2.465 114 E HA 0.243 4.593 4.350 -0.000 0.000 0.209 114 E C 1.150 177.756 176.600 0.010 0.000 0.951 114 E CA 0.327 56.735 56.400 0.012 0.000 0.997 114 E CB 0.747 30.457 29.700 0.017 0.000 1.025 114 E HN 0.329 nan 8.360 nan 0.000 0.500 115 G N 1.852 110.657 108.800 0.008 0.000 2.155 115 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 115 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 115 G C 0.088 174.993 174.900 0.008 0.000 0.983 115 G CA 0.513 45.618 45.100 0.008 0.000 0.676 115 G HN 0.129 nan 8.290 nan 0.000 0.528 116 L N -0.413 120.815 121.223 0.008 0.000 2.319 116 L HA 0.858 5.198 4.340 -0.000 0.000 0.267 116 L C 0.757 177.632 176.870 0.009 0.000 1.011 116 L CA -0.860 53.985 54.840 0.007 0.000 0.818 116 L CB 1.910 43.975 42.059 0.011 0.000 1.316 116 L HN 0.223 nan 8.230 nan 0.000 0.432 117 A N 0.518 123.347 122.820 0.016 0.000 2.322 117 A HA 0.345 4.665 4.320 -0.000 0.000 0.269 117 A C -0.410 177.187 177.584 0.022 0.000 1.094 117 A CA -0.504 51.547 52.037 0.023 0.000 0.807 117 A CB 0.213 19.290 19.000 0.129 0.000 1.047 117 A HN 0.727 nan 8.150 nan 0.000 0.487 118 D N 0.270 120.666 120.400 -0.007 0.000 2.377 118 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 118 D C -0.016 176.297 176.300 0.021 0.000 1.196 118 D CA 0.093 54.094 54.000 0.001 0.000 0.962 118 D CB 0.504 41.289 40.800 -0.025 0.000 1.127 118 D HN 0.423 nan 8.370 nan 0.000 0.471 119 R N 0.481 120.985 120.500 0.007 0.000 2.609 119 R HA 0.407 4.747 4.340 -0.000 0.000 0.271 119 R C -0.398 175.843 176.300 -0.098 0.000 1.403 119 R CA -0.179 55.904 56.100 -0.029 0.000 1.138 119 R CB 0.208 30.497 30.300 -0.019 0.000 1.142 119 R HN 0.246 nan 8.270 nan 0.000 0.559 120 A N 1.708 124.477 122.820 -0.085 0.000 2.401 120 A HA 0.652 4.972 4.320 -0.000 0.000 0.310 120 A C -0.491 177.009 177.584 -0.141 0.000 1.075 120 A CA -0.599 51.342 52.037 -0.161 0.000 0.746 120 A CB 1.957 20.863 19.000 -0.158 0.000 1.277 120 A HN 0.372 nan 8.150 nan 0.000 0.425 121 T N 1.417 115.799 114.554 -0.287 0.000 2.848 121 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 121 T C -1.355 173.226 174.700 -0.199 0.000 0.995 121 T CA 0.063 62.111 62.100 -0.087 0.000 0.970 121 T CB 0.445 69.312 68.868 -0.002 0.000 0.976 121 T HN 0.346 nan 8.240 nan 0.000 0.441 122 F N 1.529 121.613 119.950 0.223 0.000 2.507 122 F HA 0.534 5.061 4.527 -0.000 0.000 0.328 122 F C -0.123 175.872 175.800 0.324 0.000 1.136 122 F CA -1.099 57.062 58.000 0.269 0.000 0.930 122 F CB 1.536 40.724 39.000 0.314 0.000 1.166 122 F HN 0.189 nan 8.300 nan 0.000 0.436 123 V N 4.707 124.889 119.914 0.447 0.000 2.383 123 V HA 0.485 4.605 4.120 -0.000 0.000 0.275 123 V C -0.295 176.072 176.094 0.455 0.000 1.036 123 V CA -0.638 61.918 62.300 0.427 0.000 0.889 123 V CB 1.348 33.388 31.823 0.362 0.000 0.985 123 V HN 0.515 nan 8.190 nan 0.000 0.459 124 V N 4.790 124.976 119.914 0.454 0.000 2.495 124 V HA 0.412 4.532 4.120 -0.000 0.000 0.298 124 V C -0.182 175.936 176.094 0.040 0.000 1.031 124 V CA -0.878 61.605 62.300 0.305 0.000 0.871 124 V CB 1.995 34.067 31.823 0.414 0.000 0.988 124 V HN 1.034 nan 8.190 nan 0.000 0.432 125 D N 5.371 125.598 120.400 -0.289 0.000 2.433 125 D HA 0.308 4.948 4.640 -0.000 0.000 0.255 125 D C -2.084 173.823 176.300 -0.655 0.000 1.226 125 D CA -2.075 51.313 54.000 -1.021 0.000 1.015 125 D CB 0.409 40.584 40.800 -1.042 0.000 1.091 125 D HN 0.224 nan 8.370 nan 0.000 0.527 126 P HA -0.069 nan 4.420 nan 0.000 0.225 126 P C 0.376 177.559 177.300 -0.195 0.000 1.148 126 P CA 1.177 64.061 63.100 -0.361 0.000 0.779 126 P CB 0.123 31.642 31.700 -0.302 0.000 0.780 127 Q N -1.659 118.021 119.800 -0.200 0.000 2.220 127 Q HA 0.368 4.708 4.340 -0.000 0.000 0.205 127 Q C 1.328 177.281 176.000 -0.078 0.000 0.865 127 Q CA 0.525 56.261 55.803 -0.111 0.000 0.960 127 Q CB -0.561 28.119 28.738 -0.096 0.000 1.097 127 Q HN 0.142 nan 8.270 nan 0.000 0.493 128 G N 0.112 108.868 108.800 -0.073 0.000 2.148 128 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.254 128 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.254 128 G C -0.033 174.857 174.900 -0.016 0.000 0.981 128 G CA -0.139 44.952 45.100 -0.015 0.000 0.670 128 G HN 0.264 nan 8.290 nan 0.000 0.528 129 I N 1.392 121.938 120.570 -0.040 0.000 2.365 129 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 129 I C 1.196 177.344 176.117 0.053 0.000 1.004 129 I CA -1.450 59.846 61.300 -0.007 0.000 1.311 129 I CB 1.027 39.017 38.000 -0.018 0.000 1.401 129 I HN 0.021 nan 8.210 nan 0.000 0.491 130 I N 6.380 127.012 120.570 0.104 0.000 2.517 130 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 130 I C 1.221 177.453 176.117 0.192 0.000 1.106 130 I CA 0.049 61.474 61.300 0.209 0.000 1.402 130 I CB 0.543 38.699 38.000 0.261 0.000 1.399 130 I HN 0.540 nan 8.210 nan 0.000 0.535 131 Q N 5.196 125.136 119.800 0.235 0.000 2.350 131 Q HA 0.391 4.731 4.340 -0.000 0.000 0.225 131 Q C 0.085 176.204 176.000 0.199 0.000 0.878 131 Q CA 0.151 56.084 55.803 0.217 0.000 0.935 131 Q CB 1.335 30.248 28.738 0.292 0.000 1.099 131 Q HN 0.776 nan 8.270 nan 0.000 0.527 132 A N 0.550 123.498 122.820 0.215 0.000 2.574 132 A HA 0.756 5.076 4.320 -0.000 0.000 0.297 132 A C -1.316 176.335 177.584 0.111 0.000 1.062 132 A CA -0.536 51.591 52.037 0.149 0.000 0.686 132 A CB 1.323 20.410 19.000 0.144 0.000 1.285 132 A HN 0.110 nan 8.150 nan 0.000 0.403 133 I N 0.646 121.222 120.570 0.010 0.000 2.656 133 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 133 I C -0.619 175.400 176.117 -0.163 0.000 1.144 133 I CA -0.264 60.935 61.300 -0.167 0.000 1.038 133 I CB 2.509 40.409 38.000 -0.166 0.000 1.244 133 I HN 0.824 nan 8.210 nan 0.000 0.420 134 E N 5.001 125.049 120.200 -0.253 0.000 2.290 134 E HA 0.678 5.028 4.350 -0.000 0.000 0.274 134 E C -2.003 174.471 176.600 -0.209 0.000 0.889 134 E CA -0.559 55.744 56.400 -0.162 0.000 0.760 134 E CB 2.716 32.364 29.700 -0.086 0.000 1.206 134 E HN 0.350 nan 8.360 nan 0.000 0.419 135 V N 2.746 122.574 119.914 -0.143 0.000 2.638 135 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 135 V C -0.232 175.821 176.094 -0.068 0.000 1.052 135 V CA -0.688 61.538 62.300 -0.123 0.000 0.885 135 V CB 1.758 33.515 31.823 -0.110 0.000 0.999 135 V HN 0.853 nan 8.190 nan 0.000 0.424 136 T N 0.949 115.472 114.554 -0.052 0.000 2.906 136 T HA 0.875 5.225 4.350 -0.000 0.000 0.295 136 T C 0.040 174.737 174.700 -0.005 0.000 1.075 136 T CA -0.281 61.806 62.100 -0.021 0.000 1.005 136 T CB 1.965 70.828 68.868 -0.008 0.000 1.136 136 T HN 1.179 nan 8.240 nan 0.000 0.498 137 A N 0.900 123.724 122.820 0.008 0.000 2.429 137 A HA 0.354 4.674 4.320 -0.000 0.000 0.242 137 A C 1.580 179.185 177.584 0.035 0.000 1.088 137 A CA 0.281 52.329 52.037 0.018 0.000 0.784 137 A CB -0.456 18.556 19.000 0.020 0.000 1.038 137 A HN 1.141 nan 8.150 nan 0.000 0.501 138 E N 0.580 120.806 120.200 0.044 0.000 2.114 138 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 138 E C 1.582 178.232 176.600 0.083 0.000 1.008 138 E CA 2.350 58.790 56.400 0.067 0.000 0.810 138 E CB -0.528 29.213 29.700 0.068 0.000 0.739 138 E HN 0.726 nan 8.360 nan 0.000 0.456 139 G N -0.462 108.378 108.800 0.068 0.000 3.233 139 G HA2 0.222 4.182 3.960 -0.000 0.000 0.227 139 G HA3 0.222 4.182 3.960 -0.000 0.000 0.227 139 G C 0.175 175.115 174.900 0.066 0.000 1.175 139 G CA -0.266 44.878 45.100 0.073 0.000 0.781 139 G HN 0.189 nan 8.290 nan 0.000 0.542 140 I N 1.610 122.216 120.570 0.060 0.000 2.382 140 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 140 I C 0.838 176.992 176.117 0.062 0.000 1.007 140 I CA -0.953 60.379 61.300 0.053 0.000 1.142 140 I CB 1.708 39.730 38.000 0.036 0.000 1.289 140 I HN 0.015 nan 8.210 nan 0.000 0.453 141 G N 5.519 114.363 108.800 0.075 0.000 2.527 141 G HA2 0.411 4.371 3.960 -0.000 0.000 0.248 141 G HA3 0.411 4.371 3.960 -0.000 0.000 0.248 141 G C -0.031 174.918 174.900 0.082 0.000 1.231 141 G CA -0.404 44.750 45.100 0.091 0.000 0.838 141 G HN 0.553 nan 8.290 nan 0.000 0.570 142 R N -0.434 120.132 120.500 0.109 0.000 2.541 142 R HA 0.354 4.694 4.340 -0.000 0.000 0.263 142 R C -0.819 175.544 176.300 0.104 0.000 1.112 142 R CA -0.556 55.609 56.100 0.107 0.000 1.170 142 R CB 0.849 31.240 30.300 0.153 0.000 1.167 142 R HN 0.492 nan 8.270 nan 0.000 0.582 143 D N -0.268 120.178 120.400 0.076 0.000 2.473 143 D HA 0.207 4.847 4.640 -0.000 0.000 0.253 143 D C 0.271 176.565 176.300 -0.011 0.000 1.233 143 D CA -0.288 53.735 54.000 0.038 0.000 0.908 143 D CB 1.798 42.615 40.800 0.029 0.000 1.170 143 D HN 0.567 nan 8.370 nan 0.000 0.558 144 A N 2.877 125.650 122.820 -0.078 0.000 1.986 144 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 144 A C 2.109 179.474 177.584 -0.365 0.000 1.171 144 A CA 2.365 54.241 52.037 -0.268 0.000 0.640 144 A CB -0.476 18.235 19.000 -0.481 0.000 0.811 144 A HN 0.633 nan 8.150 nan 0.000 0.451 145 S N 0.290 115.839 115.700 -0.251 0.000 2.383 145 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 145 S C 1.451 176.010 174.600 -0.067 0.000 1.030 145 S CA 1.458 59.581 58.200 -0.129 0.000 1.002 145 S CB -0.574 62.631 63.200 0.009 0.000 0.829 145 S HN 0.587 nan 8.310 nan 0.000 0.467 146 D N 1.595 121.972 120.400 -0.039 0.000 2.117 146 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 146 D C 1.966 178.265 176.300 -0.001 0.000 0.987 146 D CA 1.090 55.087 54.000 -0.006 0.000 0.829 146 D CB -0.514 40.292 40.800 0.009 0.000 0.961 146 D HN 0.398 nan 8.370 nan 0.000 0.460 147 L N 0.992 122.206 121.223 -0.016 0.000 2.012 147 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 147 L C 2.254 179.118 176.870 -0.010 0.000 1.073 147 L CA 1.429 56.271 54.840 0.004 0.000 0.748 147 L CB -0.776 41.285 42.059 0.003 0.000 0.891 147 L HN -0.018 nan 8.230 nan 0.000 0.431 148 L N -0.626 120.561 121.223 -0.059 0.000 2.079 148 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 148 L C 2.869 179.740 176.870 0.002 0.000 1.081 148 L CA 1.656 56.474 54.840 -0.036 0.000 0.752 148 L CB -0.490 41.543 42.059 -0.042 0.000 0.896 148 L HN 0.350 nan 8.230 nan 0.000 0.433 149 R N 0.352 120.859 120.500 0.012 0.000 2.081 149 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 149 R C 2.284 178.641 176.300 0.096 0.000 1.131 149 R CA 1.554 57.682 56.100 0.046 0.000 0.960 149 R CB -0.007 30.314 30.300 0.035 0.000 0.856 149 R HN 0.294 nan 8.270 nan 0.000 0.436 150 K N 0.158 120.603 120.400 0.075 0.000 2.057 150 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 150 K C 2.143 178.788 176.600 0.076 0.000 1.049 150 K CA 1.555 57.897 56.287 0.091 0.000 0.931 150 K CB -0.161 32.389 32.500 0.083 0.000 0.714 150 K HN 0.188 nan 8.250 nan 0.000 0.440 151 I N 1.551 122.143 120.570 0.037 0.000 2.127 151 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 151 I C 2.171 178.214 176.117 -0.125 0.000 1.075 151 I CA 1.563 62.833 61.300 -0.050 0.000 1.334 151 I CB -0.198 37.764 38.000 -0.062 0.000 1.040 151 I HN 0.141 nan 8.210 nan 0.000 0.405 152 K N 0.644 121.035 120.400 -0.016 0.000 2.103 152 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 152 K C 2.215 178.947 176.600 0.220 0.000 1.048 152 K CA 1.531 57.864 56.287 0.076 0.000 0.930 152 K CB -0.318 32.271 32.500 0.147 0.000 0.716 152 K HN 0.360 nan 8.250 nan 0.000 0.444 153 A N 1.658 124.627 122.820 0.250 0.000 1.877 153 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 153 A C 2.419 180.029 177.584 0.044 0.000 1.186 153 A CA 1.943 54.074 52.037 0.157 0.000 0.620 153 A CB -0.797 18.305 19.000 0.170 0.000 0.822 153 A HN 0.339 nan 8.150 nan 0.000 0.443 154 A N -0.752 122.095 122.820 0.044 0.000 1.883 154 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 154 A C 2.131 179.734 177.584 0.031 0.000 1.186 154 A CA 1.736 53.828 52.037 0.091 0.000 0.624 154 A CB -0.675 18.434 19.000 0.183 0.000 0.822 154 A HN 0.656 nan 8.150 nan 0.000 0.444 155 Q N -2.235 117.390 119.800 -0.292 0.000 2.170 155 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 155 Q C 1.965 177.963 176.000 -0.004 0.000 0.976 155 Q CA 1.734 57.361 55.803 -0.294 0.000 0.858 155 Q CB -0.308 28.116 28.738 -0.524 0.000 0.907 155 Q HN 0.852 nan 8.270 nan 0.000 0.433 156 Y N 0.986 121.269 120.300 -0.029 0.000 2.163 156 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 156 Y C 2.238 178.185 175.900 0.078 0.000 1.136 156 Y CA 1.560 59.689 58.100 0.050 0.000 1.147 156 Y CB -0.120 38.212 38.460 -0.213 0.000 0.987 156 Y HN 0.028 nan 8.280 nan 0.000 0.509 157 V N -1.241 118.748 119.914 0.126 0.000 2.490 157 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 157 V C 2.226 178.349 176.094 0.049 0.000 1.061 157 V CA 1.665 64.018 62.300 0.087 0.000 1.064 157 V CB -1.735 30.134 31.823 0.077 0.000 0.670 157 V HN 0.410 nan 8.190 nan 0.000 0.461 158 A N 0.590 123.465 122.820 0.093 0.000 1.929 158 A HA 0.298 4.618 4.320 -0.000 0.000 0.216 158 A C 2.364 179.929 177.584 -0.032 0.000 1.176 158 A CA 1.720 53.822 52.037 0.107 0.000 0.628 158 A CB -0.788 18.403 19.000 0.319 0.000 0.816 158 A HN 0.947 nan 8.150 nan 0.000 0.444 159 A N -1.555 121.160 122.820 -0.175 0.000 2.169 159 A HA 0.101 4.421 4.320 -0.000 0.000 0.212 159 A C 0.747 177.877 177.584 -0.756 0.000 1.153 159 A CA 0.332 52.098 52.037 -0.451 0.000 0.756 159 A CB -0.223 18.427 19.000 -0.583 0.000 0.813 159 A HN 0.570 nan 8.150 nan 0.000 0.471 160 H N -0.168 118.738 119.070 -0.273 0.000 2.448 160 H HA 0.262 4.818 4.556 -0.000 0.000 0.237 160 H C -2.971 172.292 175.328 -0.108 0.000 1.391 160 H CA -2.052 53.857 56.048 -0.233 0.000 1.477 160 H CB 0.105 29.618 29.762 -0.414 0.000 1.520 160 H HN 0.177 nan 8.280 nan 0.000 0.502 161 P HA 0.056 nan 4.420 nan 0.000 0.265 161 P C 1.175 178.496 177.300 0.035 0.000 1.193 161 P CA 1.193 64.302 63.100 0.016 0.000 0.765 161 P CB 0.790 32.490 31.700 -0.000 0.000 0.823 162 G N 1.432 110.252 108.800 0.034 0.000 2.195 162 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.224 162 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.224 162 G C -0.084 174.840 174.900 0.040 0.000 0.990 162 G CA -0.332 44.788 45.100 0.034 0.000 0.639 162 G HN 0.549 nan 8.290 nan 0.000 0.514 163 E N -0.274 119.960 120.200 0.057 0.000 2.227 163 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 163 E C -0.089 176.531 176.600 0.034 0.000 0.907 163 E CA -0.538 55.898 56.400 0.060 0.000 0.786 163 E CB 2.961 32.742 29.700 0.136 0.000 1.191 163 E HN 0.767 nan 8.360 nan 0.000 0.411 164 V N -1.557 118.343 119.914 -0.022 0.000 3.001 164 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 164 V C -0.640 175.339 176.094 -0.192 0.000 1.099 164 V CA -0.948 61.312 62.300 -0.067 0.000 0.989 164 V CB 1.604 33.407 31.823 -0.034 0.000 1.040 164 V HN 0.789 nan 8.190 nan 0.000 0.434 165 C N 4.906 124.049 119.300 -0.260 0.000 2.255 165 C HA 0.655 5.115 4.460 -0.000 0.000 0.326 165 C C -1.341 173.575 174.990 -0.123 0.000 1.258 165 C CA -0.586 58.177 59.018 -0.424 0.000 1.676 165 C CB 0.089 27.452 27.740 -0.629 0.000 2.314 165 C HN 0.934 nan 8.230 nan 0.000 0.509 166 P HA 0.231 nan 4.420 nan 0.000 0.275 166 P C -0.279 177.077 177.300 0.093 0.000 1.270 166 P CA -0.075 63.050 63.100 0.042 0.000 0.791 166 P CB 0.557 32.293 31.700 0.060 0.000 1.089 167 A N 0.379 123.241 122.820 0.070 0.000 2.565 167 A HA 0.027 4.347 4.320 -0.000 0.000 0.237 167 A C 0.683 178.321 177.584 0.090 0.000 1.053 167 A CA 0.454 52.533 52.037 0.070 0.000 0.755 167 A CB -0.944 18.083 19.000 0.045 0.000 0.980 167 A HN 0.596 nan 8.150 nan 0.000 0.506 168 K N -0.573 119.879 120.400 0.088 0.000 3.209 168 K HA -0.205 4.115 4.320 -0.000 0.000 0.289 168 K C -0.352 176.300 176.600 0.086 0.000 1.191 168 K CA 1.286 57.614 56.287 0.067 0.000 0.851 168 K CB -2.103 30.414 32.500 0.028 0.000 1.242 168 K HN 0.764 nan 8.250 nan 0.000 0.480 169 W N 2.192 123.465 121.300 -0.045 0.000 2.193 169 W HA 0.138 4.798 4.660 -0.000 0.000 0.338 169 W C 0.128 176.603 176.519 -0.074 0.000 1.310 169 W CA 0.626 57.926 57.345 -0.074 0.000 1.243 169 W CB 0.535 29.934 29.460 -0.101 0.000 1.165 169 W HN -0.045 nan 8.180 nan 0.000 0.566 170 K N 4.221 124.001 120.400 -1.033 0.000 2.469 170 K HA 0.135 4.455 4.320 -0.000 0.000 0.254 170 K C -0.648 174.912 176.600 -1.733 0.000 0.939 170 K CA -1.003 54.665 56.287 -1.031 0.000 0.812 170 K CB 1.931 34.126 32.500 -0.507 0.000 1.301 170 K HN 0.432 nan 8.250 nan 0.000 0.433 171 E N 0.238 119.660 120.200 -1.296 0.000 2.568 171 E HA -0.079 4.271 4.350 -0.000 0.000 0.262 171 E C 0.796 177.076 176.600 -0.532 0.000 0.961 171 E CA 1.351 57.239 56.400 -0.853 0.000 0.945 171 E CB 0.309 29.837 29.700 -0.286 0.000 0.924 171 E HN 0.935 nan 8.360 nan 0.000 0.467 172 G N 2.960 111.571 108.800 -0.315 0.000 2.213 172 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 172 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 172 G C 0.067 174.861 174.900 -0.176 0.000 0.991 172 G CA 0.063 45.056 45.100 -0.177 0.000 0.629 172 G HN 0.534 nan 8.290 nan 0.000 0.517 173 E N 0.559 120.571 120.200 -0.313 0.000 2.250 173 E HA 0.654 5.004 4.350 -0.000 0.000 0.269 173 E C 0.677 177.327 176.600 0.083 0.000 1.018 173 E CA -0.349 55.949 56.400 -0.170 0.000 0.873 173 E CB 1.459 30.977 29.700 -0.304 0.000 1.134 173 E HN 0.654 nan 8.360 nan 0.000 0.403 174 A N 1.510 124.378 122.820 0.080 0.000 2.507 174 A HA 0.233 4.553 4.320 -0.000 0.000 0.235 174 A C 0.419 178.096 177.584 0.155 0.000 1.070 174 A CA 0.088 52.186 52.037 0.100 0.000 0.768 174 A CB -0.051 18.980 19.000 0.053 0.000 1.011 174 A HN 0.641 nan 8.150 nan 0.000 0.502 175 T N -0.485 114.093 114.554 0.039 0.000 2.905 175 T HA 0.732 5.082 4.350 -0.000 0.000 0.283 175 T C -0.219 174.461 174.700 -0.032 0.000 1.031 175 T CA -0.828 61.222 62.100 -0.084 0.000 1.002 175 T CB 0.739 69.465 68.868 -0.237 0.000 1.200 175 T HN 0.465 nan 8.240 nan 0.000 0.560 176 L N 0.469 121.663 121.223 -0.048 0.000 2.330 176 L HA 0.732 5.072 4.340 -0.000 0.000 0.271 176 L C -0.087 176.780 176.870 -0.004 0.000 1.013 176 L CA -1.439 53.393 54.840 -0.014 0.000 0.816 176 L CB 1.851 43.903 42.059 -0.012 0.000 1.287 176 L HN 0.961 nan 8.230 nan 0.000 0.435 177 A N 2.850 125.675 122.820 0.007 0.000 2.536 177 A HA 0.642 4.962 4.320 -0.000 0.000 0.329 177 A C -2.441 175.150 177.584 0.012 0.000 1.321 177 A CA -1.413 50.632 52.037 0.015 0.000 0.804 177 A CB -0.099 18.913 19.000 0.020 0.000 1.126 177 A HN 0.408 nan 8.150 nan 0.000 0.480 178 P HA 0.133 nan 4.420 nan 0.000 0.260 178 P C 0.191 177.498 177.300 0.011 0.000 1.172 178 P CA 0.833 63.939 63.100 0.010 0.000 0.760 178 P CB 0.625 32.331 31.700 0.010 0.000 0.773 179 S N 2.022 117.728 115.700 0.010 0.000 2.705 179 S HA 0.346 4.816 4.470 -0.000 0.000 0.280 179 S C 0.387 174.992 174.600 0.009 0.000 1.174 179 S CA -0.896 57.310 58.200 0.010 0.000 0.823 179 S CB 0.794 64.000 63.200 0.010 0.000 1.162 179 S HN 0.315 nan 8.310 nan 0.000 0.487 180 L N 0.366 121.594 121.223 0.008 0.000 2.179 180 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 180 L C 1.870 178.744 176.870 0.007 0.000 1.096 180 L CA 1.873 56.717 54.840 0.007 0.000 0.779 180 L CB -0.448 41.615 42.059 0.007 0.000 0.922 180 L HN 0.975 nan 8.230 nan 0.000 0.443 181 D N -0.431 119.974 120.400 0.007 0.000 2.183 181 D HA -0.201 4.439 4.640 -0.000 0.000 0.203 181 D C 2.227 178.532 176.300 0.007 0.000 0.969 181 D CA 0.827 54.832 54.000 0.007 0.000 0.842 181 D CB 0.023 40.827 40.800 0.008 0.000 0.957 181 D HN 0.361 nan 8.370 nan 0.000 0.484 182 L N 0.207 121.435 121.223 0.008 0.000 2.291 182 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 182 L C 0.161 177.036 176.870 0.008 0.000 1.120 182 L CA 0.002 54.847 54.840 0.008 0.000 0.799 182 L CB 0.192 42.256 42.059 0.009 0.000 0.925 182 L HN -0.055 nan 8.230 nan 0.000 0.446 183 V N 1.134 121.053 119.914 0.007 0.000 2.539 183 V HA 0.042 4.162 4.120 -0.000 0.000 0.300 183 V C 1.437 177.535 176.094 0.007 0.000 1.019 183 V CA 1.246 63.550 62.300 0.007 0.000 1.160 183 V CB -0.014 31.813 31.823 0.007 0.000 0.901 183 V HN 0.681 nan 8.190 nan 0.000 0.481 184 G N 4.280 113.084 108.800 0.007 0.000 2.267 184 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 184 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 184 G C 1.020 175.924 174.900 0.006 0.000 0.998 184 G CA 0.609 45.713 45.100 0.006 0.000 0.620 184 G HN 0.644 nan 8.290 nan 0.000 0.529 185 K N -0.078 120.326 120.400 0.007 0.000 2.167 185 K HA 0.260 4.580 4.320 -0.000 0.000 0.203 185 K C 1.686 178.290 176.600 0.007 0.000 1.052 185 K CA 0.531 56.822 56.287 0.007 0.000 0.956 185 K CB 0.112 32.616 32.500 0.007 0.000 0.735 185 K HN 0.526 nan 8.250 nan 0.000 0.451 186 I N 0.000 120.575 120.570 0.008 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.305 61.300 0.009 0.000 1.566 186 I CB 0.000 38.006 38.000 0.010 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494