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 1lce_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.648 32.600 0.081 0.000 1.302 2 L N 2.035 123.335 121.223 0.128 0.000 2.127 2 L HA -0.251 nan 4.340 nan 0.000 0.211 2 L C -0.541 176.508 176.870 0.298 0.000 1.089 2 L CA 2.474 57.428 54.840 0.190 0.000 0.757 2 L CB 0.040 42.192 42.059 0.154 0.000 0.899 2 L HN 0.648 8.943 8.230 0.108 0.000 0.434 3 E N -5.752 114.584 120.200 0.227 0.000 2.479 3 E HA -0.128 nan 4.350 nan 0.000 0.193 3 E C 1.391 178.175 176.600 0.306 0.000 1.049 3 E CA 0.157 56.731 56.400 0.290 0.000 0.870 3 E CB -0.518 29.274 29.700 0.153 0.000 0.944 3 E HN -0.188 8.248 8.360 0.159 0.019 0.492 4 Q N 1.457 121.383 119.800 0.209 0.000 2.224 4 Q HA -0.083 nan 4.340 nan 0.000 0.203 4 Q C -0.936 175.146 176.000 0.136 0.000 0.970 4 Q CA 4.842 60.729 55.803 0.140 0.000 0.865 4 Q CB -1.873 26.912 28.738 0.079 0.000 0.922 4 Q HN -0.115 8.216 8.270 0.186 0.051 0.445 5 P HA -0.266 nan 4.420 nan 0.000 0.218 5 P C 1.023 178.463 177.300 0.232 0.000 1.146 5 P CA 2.675 65.830 63.100 0.092 0.000 0.820 5 P CB -0.460 31.130 31.700 -0.183 0.000 0.778 6 Y N -1.688 118.753 120.300 0.235 0.000 2.286 6 Y HA -0.271 nan 4.550 nan 0.000 0.293 6 Y C 1.027 176.969 175.900 0.071 0.000 1.124 6 Y CA 3.044 61.248 58.100 0.173 0.000 1.178 6 Y CB 0.063 38.637 38.460 0.190 0.000 1.010 6 Y HN -0.569 8.017 8.280 0.539 0.017 0.536 7 L N -1.234 119.935 121.223 -0.090 0.000 2.072 7 L HA -0.424 nan 4.340 nan 0.000 0.205 7 L C 1.866 178.642 176.870 -0.157 0.000 1.079 7 L CA 2.949 57.689 54.840 -0.168 0.000 0.752 7 L CB -0.617 41.427 42.059 -0.025 0.000 0.906 7 L HN -0.746 7.553 8.230 0.115 0.000 0.436 8 D N -2.803 117.549 120.400 -0.080 0.000 2.312 8 D HA -0.183 nan 4.640 nan 0.000 0.211 8 D C 0.978 177.203 176.300 -0.125 0.000 0.964 8 D CA 3.022 56.982 54.000 -0.066 0.000 0.877 8 D CB -0.192 40.603 40.800 -0.007 0.000 0.924 8 D HN -0.124 8.232 8.370 -0.022 0.000 0.515 9 L N -2.516 118.586 121.223 -0.201 0.000 2.463 9 L HA 0.197 nan 4.340 nan 0.000 0.219 9 L C 0.813 177.471 176.870 -0.352 0.000 1.088 9 L CA 0.688 55.318 54.840 -0.351 0.000 0.849 9 L CB 0.153 41.974 42.059 -0.398 0.000 1.012 9 L HN -0.786 7.203 8.230 -0.170 0.138 0.468 10 A N 0.748 123.337 122.820 -0.385 0.000 1.874 10 A HA -0.234 nan 4.320 nan 0.000 0.214 10 A C 1.162 178.636 177.584 -0.182 0.000 1.189 10 A CA 3.224 55.075 52.037 -0.310 0.000 0.615 10 A CB -0.035 18.732 19.000 -0.388 0.000 0.830 10 A HN 0.315 8.097 8.150 -0.443 0.102 0.443 11 K N -3.480 116.827 120.400 -0.156 0.000 2.616 11 K HA -0.184 nan 4.320 nan 0.000 0.192 11 K C 0.239 176.770 176.600 -0.115 0.000 1.031 11 K CA 1.967 58.188 56.287 -0.110 0.000 1.004 11 K CB -0.694 31.757 32.500 -0.082 0.000 0.810 11 K HN -0.112 8.036 8.250 -0.170 0.000 0.497 12 K N -2.510 117.803 120.400 -0.145 0.000 2.399 12 K HA 0.064 nan 4.320 nan 0.000 0.196 12 K C 0.612 177.130 176.600 -0.137 0.000 1.117 12 K CA 0.739 56.945 56.287 -0.135 0.000 0.965 12 K CB 1.228 33.630 32.500 -0.163 0.000 0.983 12 K HN -0.711 7.217 8.250 -0.179 0.214 0.531 13 V N -0.257 119.570 119.914 -0.144 0.000 2.323 13 V HA -0.162 nan 4.120 nan 0.000 0.244 13 V C 1.175 177.197 176.094 -0.119 0.000 1.041 13 V CA 2.465 64.712 62.300 -0.089 0.000 1.025 13 V CB -0.264 31.542 31.823 -0.029 0.000 0.656 13 V HN -0.669 7.319 8.190 -0.165 0.104 0.451 14 L N 2.383 123.534 121.223 -0.119 0.000 2.462 14 L HA -0.134 nan 4.340 nan 0.000 0.272 14 L C -0.328 176.418 176.870 -0.207 0.000 1.166 14 L CA 0.768 55.504 54.840 -0.174 0.000 0.880 14 L CB -0.322 41.691 42.059 -0.077 0.000 1.142 14 L HN -0.357 7.815 8.230 -0.097 0.000 0.473 15 D N 2.732 122.955 120.400 -0.294 0.000 2.890 15 D HA -0.333 nan 4.640 nan 0.000 0.226 15 D C -1.222 174.998 176.300 -0.133 0.000 1.207 15 D CA 1.383 55.264 54.000 -0.198 0.000 0.764 15 D CB -1.552 39.173 40.800 -0.125 0.000 0.948 15 D HN 0.365 8.466 8.370 -0.448 0.000 0.404 16 E N -3.333 116.783 120.200 -0.139 0.000 1.232 16 E HA -0.082 nan 4.350 nan 0.000 0.212 16 E C -0.393 176.183 176.600 -0.041 0.000 1.047 16 E CA 0.255 56.614 56.400 -0.069 0.000 1.026 16 E CB 0.703 30.371 29.700 -0.054 0.000 4.760 16 E HN -0.095 8.139 8.360 -0.210 0.000 0.657 17 G N -0.538 108.213 108.800 -0.082 0.000 2.432 17 G HA2 -0.106 nan 3.960 nan 0.000 0.239 17 G HA3 -0.106 nan 3.960 nan 0.000 0.239 17 G C -0.624 174.311 174.900 0.059 0.000 1.291 17 G CA 0.292 45.391 45.100 -0.002 0.000 0.863 17 G HN -0.391 7.716 8.290 -0.125 0.108 0.560 18 H N 1.361 120.511 119.070 0.132 0.000 2.483 18 H HA 0.086 nan 4.556 nan 0.000 0.338 18 H C -0.992 174.542 175.328 0.343 0.000 1.152 18 H CA -2.237 53.927 56.048 0.193 0.000 1.264 18 H CB 2.666 32.498 29.762 0.118 0.000 1.510 18 H HN -0.239 8.106 8.280 0.109 0.000 0.530 19 F N 2.439 122.593 119.950 0.340 0.000 2.490 19 F HA -0.035 nan 4.527 nan 0.000 0.357 19 F C -1.048 174.752 175.800 -0.000 0.000 1.166 19 F CA -0.341 57.742 58.000 0.138 0.000 1.116 19 F CB -0.242 38.838 39.000 0.134 0.000 1.171 19 F HN 0.184 8.850 8.300 0.610 0.000 0.576 20 K N 9.366 129.506 120.400 -0.434 0.000 2.183 20 K HA 0.410 nan 4.320 nan 0.000 0.274 20 K C -1.721 174.634 176.600 -0.408 0.000 1.009 20 K CA -3.338 52.776 56.287 -0.289 0.000 0.888 20 K CB 1.052 33.315 32.500 -0.396 0.000 1.078 20 K HN 0.077 7.769 8.250 -0.691 0.144 0.459 21 P HA -0.386 nan 4.420 nan 0.000 0.214 21 P C -1.402 175.797 177.300 -0.168 0.000 1.164 21 P CA 2.617 65.702 63.100 -0.024 0.000 0.942 21 P CB -0.419 31.314 31.700 0.054 0.000 0.791 22 D N -5.525 114.771 120.400 -0.173 0.000 5.019 22 D HA -0.289 nan 4.640 nan 0.000 0.304 22 D C 1.400 177.661 176.300 -0.065 0.000 2.360 22 D CA 0.917 54.799 54.000 -0.197 0.000 1.276 22 D CB -1.150 39.447 40.800 -0.337 0.000 1.079 22 D HN -0.062 8.230 8.370 -0.130 0.000 1.254 23 R N 0.150 120.608 120.500 -0.070 0.000 2.060 23 R HA 0.000 nan 4.340 nan 0.000 0.225 23 R C 1.966 178.183 176.300 -0.139 0.000 1.155 23 R CA 1.632 57.704 56.100 -0.047 0.000 0.930 23 R CB -0.107 30.160 30.300 -0.054 0.000 0.829 23 R HN 0.375 8.584 8.270 -0.101 0.000 0.433 24 T N 2.371 116.824 114.554 -0.169 0.000 4.320 24 T HA 0.203 nan 4.350 nan 0.000 0.221 24 T C -0.518 174.056 174.700 -0.211 0.000 0.896 24 T CA -0.499 61.442 62.100 -0.266 0.000 0.928 24 T CB -2.215 66.573 68.868 -0.134 0.000 1.369 24 T HN 0.168 8.418 8.240 -0.093 -0.066 0.836 25 H N 0.027 119.068 119.070 -0.049 0.000 2.563 25 H HA -0.353 nan 4.556 nan 0.000 0.339 25 H C 0.033 175.340 175.328 -0.034 0.000 0.906 25 H CA 0.785 56.809 56.048 -0.040 0.000 1.160 25 H CB -2.593 27.154 29.762 -0.024 0.000 1.451 25 H HN 0.174 8.050 8.280 -0.523 0.091 0.364 26 T N -2.037 112.528 114.554 0.018 0.000 3.244 26 T HA 0.088 nan 4.350 nan 0.000 0.254 26 T C -0.898 173.694 174.700 -0.179 0.000 1.024 26 T CA -0.397 61.707 62.100 0.007 0.000 0.920 26 T CB -0.069 68.845 68.868 0.076 0.000 1.042 26 T HN -0.069 8.187 8.240 -0.003 -0.018 0.572 27 G N 1.930 110.516 108.800 -0.355 0.000 2.999 27 G HA2 -0.466 nan 3.960 nan 0.000 0.686 27 G HA3 -0.466 nan 3.960 nan 0.000 0.686 27 G C -1.917 172.350 174.900 -1.054 0.000 1.551 27 G CA 0.558 45.133 45.100 -0.875 0.000 1.126 27 G HN -0.411 7.834 8.290 -0.240 -0.099 0.603 28 T N -2.778 111.029 114.554 -1.244 0.000 2.887 28 T HA 0.806 nan 4.350 nan 0.000 0.292 28 T C -0.743 173.317 174.700 -1.067 0.000 1.087 28 T CA -2.302 59.184 62.100 -1.023 0.000 1.009 28 T CB 3.757 72.146 68.868 -0.798 0.000 1.203 28 T HN 0.291 7.522 8.240 -1.543 0.083 0.518 29 Y N 0.635 120.708 120.300 -0.379 0.000 2.376 29 Y HA 0.486 nan 4.550 nan 0.000 0.326 29 Y C -1.576 174.184 175.900 -0.234 0.000 0.970 29 Y CA -2.024 55.915 58.100 -0.267 0.000 1.248 29 Y CB 0.613 38.983 38.460 -0.148 0.000 1.117 29 Y HN -0.186 7.803 8.280 -0.486 0.000 0.476 30 S N 2.158 117.744 115.700 -0.190 0.000 2.687 30 S HA 0.856 nan 4.470 nan 0.000 0.283 30 S C -1.537 173.022 174.600 -0.069 0.000 1.170 30 S CA -2.369 55.739 58.200 -0.153 0.000 1.008 30 S CB 1.881 64.910 63.200 -0.285 0.000 1.026 30 S HN 0.193 8.311 8.310 -0.320 0.000 0.541 31 I N -3.819 116.764 120.570 0.022 0.000 3.095 31 I HA 0.585 nan 4.170 nan 0.000 0.310 31 I C -2.310 173.940 176.117 0.223 0.000 1.196 31 I CA -1.589 59.775 61.300 0.107 0.000 0.985 31 I CB 4.037 42.071 38.000 0.058 0.000 1.250 31 I HN 0.445 8.676 8.210 0.034 0.000 0.446 32 F N 3.099 123.094 119.950 0.075 0.000 2.496 32 F HA 0.629 nan 4.527 nan 0.000 0.341 32 F C -0.793 175.077 175.800 0.118 0.000 1.134 32 F CA -2.401 55.659 58.000 0.099 0.000 0.968 32 F CB 1.151 40.213 39.000 0.103 0.000 1.205 32 F HN -0.025 8.468 8.300 0.321 0.000 0.436 33 G N 9.350 118.203 108.800 0.089 0.000 3.445 33 G HA2 -0.284 nan 3.960 nan 0.000 0.686 33 G HA3 -0.284 nan 3.960 nan 0.000 0.686 33 G C -3.010 171.974 174.900 0.140 0.000 1.113 33 G CA 0.063 45.133 45.100 -0.050 0.000 0.974 33 G HN 0.231 8.699 8.290 0.297 0.000 0.492 34 H N 2.452 121.591 119.070 0.115 0.000 3.099 34 H HA 0.205 nan 4.556 nan 0.000 0.342 34 H C -2.501 172.957 175.328 0.216 0.000 1.054 34 H CA -0.322 55.819 56.048 0.154 0.000 1.328 34 H CB 3.748 33.582 29.762 0.120 0.000 1.876 34 H HN -0.167 8.267 8.280 0.257 0.000 0.495 35 Q N 6.247 125.891 119.800 -0.260 0.000 2.307 35 Q HA 0.704 nan 4.340 nan 0.000 0.262 35 Q C -1.317 174.561 176.000 -0.204 0.000 0.961 35 Q CA -1.588 54.110 55.803 -0.175 0.000 0.882 35 Q CB 1.989 30.604 28.738 -0.204 0.000 1.264 35 Q HN 0.298 8.243 8.270 -0.542 0.000 0.446 36 M N 3.545 123.106 119.600 -0.065 0.000 2.530 36 M HA 0.531 nan 4.480 nan 0.000 0.307 36 M C -2.545 173.548 176.300 -0.345 0.000 1.161 36 M CA -0.838 54.387 55.300 -0.125 0.000 0.903 36 M CB 3.341 36.003 32.600 0.104 0.000 1.711 36 M HN 0.652 8.907 8.290 -0.058 0.000 0.451 37 R N 1.099 121.293 120.500 -0.510 0.000 2.664 37 R HA 0.831 nan 4.340 nan 0.000 0.286 37 R C -1.671 174.138 176.300 -0.819 0.000 0.967 37 R CA -1.187 54.618 56.100 -0.491 0.000 0.933 37 R CB 3.349 33.481 30.300 -0.279 0.000 1.146 37 R HN 0.259 8.237 8.270 -0.486 0.000 0.468 38 F N 3.158 123.128 119.950 0.033 0.000 2.562 38 F HA 0.200 nan 4.527 nan 0.000 0.319 38 F C -1.960 173.892 175.800 0.088 0.000 1.154 38 F CA -1.348 56.710 58.000 0.097 0.000 0.931 38 F CB 4.219 43.350 39.000 0.217 0.000 1.198 38 F HN 0.603 8.877 8.300 -0.043 0.000 0.444 39 D N 4.075 124.604 120.400 0.214 0.000 2.280 39 D HA 0.477 nan 4.640 nan 0.000 0.236 39 D C 0.072 176.476 176.300 0.173 0.000 1.082 39 D CA -1.244 52.845 54.000 0.149 0.000 0.834 39 D CB 0.442 41.300 40.800 0.097 0.000 1.100 39 D HN 0.183 8.684 8.370 0.217 0.000 0.486 40 L N 3.606 124.925 121.223 0.159 0.000 2.558 40 L HA 0.038 nan 4.340 nan 0.000 0.225 40 L C 1.456 178.424 176.870 0.164 0.000 1.128 40 L CA 0.795 55.739 54.840 0.172 0.000 0.868 40 L CB -0.222 41.929 42.059 0.152 0.000 1.006 40 L HN 0.920 9.120 8.230 0.140 0.114 0.454 41 S N -1.027 114.744 115.700 0.118 0.000 2.603 41 S HA -0.113 nan 4.470 nan 0.000 0.220 41 S C 1.011 175.676 174.600 0.108 0.000 0.967 41 S CA 1.779 60.047 58.200 0.113 0.000 0.920 41 S CB -0.399 62.850 63.200 0.081 0.000 0.773 41 S HN -0.032 8.504 8.310 0.099 -0.166 0.529 42 K N 0.010 120.476 120.400 0.110 0.000 2.217 42 K HA -0.021 nan 4.320 nan 0.000 0.202 42 K C -0.013 176.648 176.600 0.102 0.000 1.051 42 K CA 0.184 56.529 56.287 0.096 0.000 0.952 42 K CB 0.324 32.882 32.500 0.096 0.000 0.736 42 K HN -0.579 7.795 8.250 0.120 -0.052 0.453 43 G N -2.993 105.885 108.800 0.129 0.000 2.343 43 G HA2 -0.067 nan 3.960 nan 0.000 0.289 43 G HA3 -0.067 nan 3.960 nan 0.000 0.289 43 G C -2.442 172.567 174.900 0.182 0.000 1.295 43 G CA -0.012 45.169 45.100 0.136 0.000 0.869 43 G HN -0.925 7.425 8.290 0.149 0.029 0.522 44 F N 0.758 120.678 119.950 -0.050 0.000 2.404 44 F HA 0.474 nan 4.527 nan 0.000 0.339 44 F C -1.020 174.683 175.800 -0.162 0.000 1.105 44 F CA -3.368 54.557 58.000 -0.124 0.000 1.087 44 F CB 3.383 42.224 39.000 -0.265 0.000 1.143 44 F HN 0.216 8.629 8.300 0.188 0.000 0.491 45 P HA 0.109 nan 4.420 nan 0.000 0.243 45 P C -1.968 174.938 177.300 -0.656 0.000 1.668 45 P CA 0.018 62.684 63.100 -0.724 0.000 0.898 45 P CB -1.054 30.097 31.700 -0.915 0.000 1.637 46 L N -3.677 117.256 121.223 -0.484 0.000 2.358 46 L HA 0.176 nan 4.340 nan 0.000 0.268 46 L C -0.734 176.031 176.870 -0.176 0.000 1.032 46 L CA -2.091 52.528 54.840 -0.368 0.000 0.805 46 L CB 1.055 42.873 42.059 -0.401 0.000 1.253 46 L HN -0.751 7.199 8.230 -0.365 0.061 0.452 47 L N -1.339 119.810 121.223 -0.124 0.000 2.455 47 L HA -0.021 nan 4.340 nan 0.000 0.272 47 L C 1.393 178.370 176.870 0.179 0.000 1.174 47 L CA 0.129 54.973 54.840 0.006 0.000 0.869 47 L CB -0.176 41.859 42.059 -0.040 0.000 1.130 47 L HN -0.095 8.016 8.230 -0.198 0.000 0.474 48 T N -0.377 114.262 114.554 0.142 0.000 3.037 48 T HA 0.189 nan 4.350 nan 0.000 0.252 48 T C 0.762 175.475 174.700 0.023 0.000 1.073 48 T CA 1.477 63.650 62.100 0.121 0.000 1.091 48 T CB 0.401 69.333 68.868 0.107 0.000 0.935 48 T HN 0.191 8.812 8.240 0.096 -0.324 0.488 49 T N 0.806 115.323 114.554 -0.063 0.000 3.945 49 T HA 0.100 nan 4.350 nan 0.000 0.306 49 T C -1.092 173.536 174.700 -0.119 0.000 1.475 49 T CA -0.689 61.239 62.100 -0.288 0.000 1.177 49 T CB -1.991 66.702 68.868 -0.293 0.000 1.272 49 T HN -0.579 7.981 8.240 -0.013 -0.327 0.930 50 K N 1.275 121.666 120.400 -0.015 0.000 1.218 50 K HA -0.227 nan 4.320 nan 0.000 1.056 50 K C -2.188 174.460 176.600 0.079 0.000 0.595 50 K CA 0.242 56.569 56.287 0.067 0.000 0.777 50 K CB 1.070 33.629 32.500 0.098 0.000 3.518 50 K HN -0.474 7.729 8.250 0.014 0.055 0.103 51 K N 6.744 127.198 120.400 0.090 0.000 2.440 51 K HA -0.223 nan 4.320 nan 0.000 0.275 51 K C -0.428 176.234 176.600 0.105 0.000 1.082 51 K CA 1.275 57.630 56.287 0.115 0.000 1.135 51 K CB -0.240 32.308 32.500 0.081 0.000 0.864 51 K HN 0.045 8.246 8.250 0.096 0.107 0.479 52 V N 6.887 126.876 119.914 0.126 0.000 2.513 52 V HA 0.353 nan 4.120 nan 0.000 0.299 52 V C -1.922 174.111 176.094 -0.100 0.000 1.035 52 V CA -4.060 58.172 62.300 -0.113 0.000 0.889 52 V CB 0.278 31.929 31.823 -0.287 0.000 0.988 52 V HN 0.354 8.759 8.190 0.358 0.000 0.440 53 P HA 0.245 nan 4.420 nan 0.000 0.281 53 P C -1.004 176.276 177.300 -0.032 0.000 1.286 53 P CA -0.527 62.553 63.100 -0.032 0.000 0.772 53 P CB 0.440 32.168 31.700 0.047 0.000 0.862 54 F N 7.345 127.191 119.950 -0.173 0.000 2.473 54 F HA -0.064 nan 4.527 nan 0.000 0.294 54 F C 1.148 176.866 175.800 -0.136 0.000 1.103 54 F CA 0.951 58.828 58.000 -0.204 0.000 1.442 54 F CB 0.327 39.179 39.000 -0.247 0.000 1.097 54 F HN 0.453 8.838 8.300 0.141 0.000 0.547 55 G N -2.207 106.518 108.800 -0.125 0.000 2.509 55 G HA2 -0.237 nan 3.960 nan 0.000 0.218 55 G HA3 -0.237 nan 3.960 nan 0.000 0.218 55 G C 0.614 175.419 174.900 -0.160 0.000 1.124 55 G CA 2.024 47.015 45.100 -0.182 0.000 0.776 55 G HN 0.536 8.828 8.290 0.003 0.000 0.547 56 L N 1.714 122.885 121.223 -0.087 0.000 2.095 56 L HA -0.155 nan 4.340 nan 0.000 0.204 56 L C 1.694 178.535 176.870 -0.049 0.000 1.080 56 L CA 2.666 57.491 54.840 -0.026 0.000 0.759 56 L CB 0.182 42.314 42.059 0.121 0.000 0.914 56 L HN -0.821 7.347 8.230 -0.054 0.030 0.439 57 I N -0.799 119.728 120.570 -0.071 0.000 2.142 57 I HA -0.679 nan 4.170 nan 0.000 0.240 57 I C 1.654 177.619 176.117 -0.253 0.000 1.078 57 I CA 4.423 65.660 61.300 -0.105 0.000 1.343 57 I CB -0.497 37.433 38.000 -0.116 0.000 1.046 57 I HN -0.857 7.305 8.210 -0.080 0.000 0.405 58 K N -0.706 119.436 120.400 -0.429 0.000 1.988 58 K HA -0.476 nan 4.320 nan 0.000 0.221 58 K C 2.468 178.915 176.600 -0.255 0.000 1.053 58 K CA 4.003 60.028 56.287 -0.436 0.000 0.959 58 K CB -0.254 31.932 32.500 -0.523 0.000 0.728 58 K HN -0.073 7.845 8.250 -0.552 0.000 0.447 59 S N -2.211 113.347 115.700 -0.237 0.000 2.419 59 S HA -0.339 nan 4.470 nan 0.000 0.235 59 S C 2.188 176.725 174.600 -0.104 0.000 1.019 59 S CA 3.451 61.510 58.200 -0.235 0.000 0.982 59 S CB -0.561 62.436 63.200 -0.338 0.000 0.789 59 S HN -0.400 7.763 8.310 -0.246 0.000 0.490 60 E N 3.223 123.339 120.200 -0.141 0.000 2.076 60 E HA -0.182 nan 4.350 nan 0.000 0.190 60 E C 2.031 178.400 176.600 -0.385 0.000 0.979 60 E CA 2.591 58.897 56.400 -0.156 0.000 0.807 60 E CB 0.046 29.631 29.700 -0.191 0.000 0.761 60 E HN -0.446 7.666 8.360 -0.172 0.145 0.454 61 L N 0.483 121.461 121.223 -0.408 0.000 2.044 61 L HA -0.207 nan 4.340 nan 0.000 0.205 61 L C 2.022 178.838 176.870 -0.089 0.000 1.075 61 L CA 2.839 57.455 54.840 -0.373 0.000 0.747 61 L CB 0.017 41.930 42.059 -0.244 0.000 0.903 61 L HN -0.019 8.030 8.230 -0.300 0.000 0.435 62 L N -0.936 120.251 121.223 -0.059 0.000 2.051 62 L HA -0.395 nan 4.340 nan 0.000 0.214 62 L C 1.644 178.427 176.870 -0.145 0.000 1.076 62 L CA 3.830 58.656 54.840 -0.023 0.000 0.758 62 L CB -0.587 41.494 42.059 0.037 0.000 0.890 62 L HN 0.159 8.326 8.230 -0.106 0.000 0.433 63 W N -0.978 120.223 121.300 -0.165 0.000 2.354 63 W HA -0.404 nan 4.660 nan 0.000 0.315 63 W C 1.724 178.222 176.519 -0.035 0.000 1.206 63 W CA 3.943 61.168 57.345 -0.200 0.000 1.290 63 W CB -0.207 29.347 29.460 0.157 0.000 1.152 63 W HN -0.328 7.973 8.180 0.301 0.059 0.489 64 F N -2.731 117.118 119.950 -0.169 0.000 2.161 64 F HA -0.373 nan 4.527 nan 0.000 0.300 64 F C 2.948 178.737 175.800 -0.018 0.000 1.089 64 F CA 1.321 59.112 58.000 -0.348 0.000 1.282 64 F CB -0.871 37.875 39.000 -0.423 0.000 1.010 64 F HN -0.023 8.252 8.300 0.230 0.163 0.485 65 L N -2.408 119.018 121.223 0.338 0.000 2.376 65 L HA -0.317 nan 4.340 nan 0.000 0.219 65 L C 1.425 178.555 176.870 0.432 0.000 1.133 65 L CA 2.109 57.225 54.840 0.459 0.000 0.816 65 L CB -0.903 41.392 42.059 0.393 0.000 0.933 65 L HN 0.401 8.771 8.230 0.233 0.000 0.449 66 H N -3.756 115.373 119.070 0.098 0.000 2.547 66 H HA -0.046 nan 4.556 nan 0.000 0.266 66 H C 1.415 176.693 175.328 -0.084 0.000 0.988 66 H CA -0.356 55.681 56.048 -0.018 0.000 1.147 66 H CB -0.617 29.052 29.762 -0.155 0.000 1.365 66 H HN -0.597 7.635 8.280 -0.048 0.019 0.589 67 G N -0.719 108.088 108.800 0.012 0.000 2.166 67 G HA2 -0.436 nan 3.960 nan 0.000 0.260 67 G HA3 -0.436 nan 3.960 nan 0.000 0.260 67 G C -0.627 174.159 174.900 -0.189 0.000 0.986 67 G CA 0.643 45.698 45.100 -0.074 0.000 0.683 67 G HN -0.201 7.937 8.290 0.036 0.173 0.527 68 D N 0.614 120.848 120.400 -0.276 0.000 2.350 68 D HA 0.027 nan 4.640 nan 0.000 0.249 68 D C -0.472 175.512 176.300 -0.526 0.000 1.119 68 D CA 0.093 53.946 54.000 -0.245 0.000 0.886 68 D CB 2.087 42.824 40.800 -0.106 0.000 1.195 68 D HN -0.786 7.355 8.370 -0.342 0.023 0.437 69 T N -3.209 111.227 114.554 -0.197 0.000 3.228 69 T HA 0.139 nan 4.350 nan 0.000 0.278 69 T C -0.700 174.191 174.700 0.318 0.000 1.014 69 T CA -1.969 60.027 62.100 -0.173 0.000 0.904 69 T CB -0.424 68.348 68.868 -0.160 0.000 1.110 69 T HN 0.037 8.243 8.240 -0.057 0.000 0.541 70 N N 1.032 120.073 118.700 0.568 0.000 2.372 70 N HA 0.540 nan 4.740 nan 0.000 0.285 70 N C 1.045 176.762 175.510 0.344 0.000 1.008 70 N CA -1.304 52.005 53.050 0.432 0.000 0.880 70 N CB 2.722 41.365 38.487 0.260 0.000 1.239 70 N HN -0.390 8.560 8.380 0.674 -0.165 0.484 71 I N 5.751 126.397 120.570 0.127 0.000 2.454 71 I HA -0.418 nan 4.170 nan 0.000 0.254 71 I C 1.261 177.318 176.117 -0.100 0.000 1.156 71 I CA 2.252 63.485 61.300 -0.112 0.000 1.433 71 I CB -1.414 36.579 38.000 -0.011 0.000 1.082 71 I HN 0.210 8.532 8.210 0.186 0.000 0.432 72 R N 0.221 120.725 120.500 0.006 0.000 2.200 72 R HA -0.364 nan 4.340 nan 0.000 0.234 72 R C 2.623 178.955 176.300 0.053 0.000 1.127 72 R CA 3.393 59.493 56.100 -0.001 0.000 0.989 72 R CB -0.325 29.996 30.300 0.035 0.000 0.869 72 R HN -0.412 8.149 8.270 0.059 -0.256 0.459 73 F N -0.165 119.756 119.950 -0.048 0.000 2.234 73 F HA -0.162 nan 4.527 nan 0.000 0.296 73 F C 0.439 176.176 175.800 -0.106 0.000 1.089 73 F CA 2.683 60.679 58.000 -0.007 0.000 1.343 73 F CB 0.446 39.505 39.000 0.099 0.000 1.040 73 F HN -0.471 7.959 8.300 0.249 0.020 0.498 74 L N -0.876 120.134 121.223 -0.355 0.000 2.056 74 L HA -0.431 nan 4.340 nan 0.000 0.207 74 L C 2.127 178.725 176.870 -0.452 0.000 1.078 74 L CA 3.095 57.593 54.840 -0.570 0.000 0.749 74 L CB -0.425 41.236 42.059 -0.664 0.000 0.901 74 L HN -0.423 7.545 8.230 -0.268 0.101 0.433 75 L N -2.753 118.253 121.223 -0.361 0.000 2.046 75 L HA -0.416 nan 4.340 nan 0.000 0.208 75 L C 2.649 179.337 176.870 -0.303 0.000 1.077 75 L CA 2.977 57.598 54.840 -0.364 0.000 0.747 75 L CB -0.705 41.211 42.059 -0.238 0.000 0.896 75 L HN 0.441 8.492 8.230 -0.298 0.000 0.432 76 Q N -1.250 118.402 119.800 -0.248 0.000 2.096 76 Q HA -0.335 nan 4.340 nan 0.000 0.204 76 Q C 1.854 177.614 176.000 -0.400 0.000 0.982 76 Q CA 2.775 58.428 55.803 -0.249 0.000 0.850 76 Q CB -0.218 28.434 28.738 -0.144 0.000 0.901 76 Q HN -0.458 7.589 8.270 -0.215 0.094 0.422 77 H N -4.507 114.293 119.070 -0.449 0.000 2.495 77 H HA -0.030 nan 4.556 nan 0.000 0.287 77 H C -0.647 174.499 175.328 -0.304 0.000 1.033 77 H CA 1.391 57.193 56.048 -0.410 0.000 1.307 77 H CB 0.900 30.317 29.762 -0.576 0.000 1.401 77 H HN -0.727 7.248 8.280 -0.315 0.116 0.555 78 R N -6.051 114.288 120.500 -0.268 0.000 3.295 78 R HA -0.229 nan 4.340 nan 0.000 0.378 78 R C -1.729 174.383 176.300 -0.315 0.000 1.058 78 R CA 0.101 56.042 56.100 -0.265 0.000 0.854 78 R CB -2.004 28.223 30.300 -0.122 0.000 1.670 78 R HN -0.241 7.673 8.270 -0.327 0.161 0.470 79 N N -0.142 118.302 118.700 -0.427 0.000 2.408 79 N HA 0.135 nan 4.740 nan 0.000 0.280 79 N C -0.843 174.459 175.510 -0.346 0.000 1.002 79 N CA -0.486 52.392 53.050 -0.287 0.000 0.907 79 N CB 1.173 39.522 38.487 -0.229 0.000 1.161 79 N HN -0.103 7.881 8.380 -0.474 0.112 0.488 80 H N 1.610 120.643 119.070 -0.062 0.000 2.885 80 H HA 0.247 nan 4.556 nan 0.000 0.254 80 H C 1.241 176.540 175.328 -0.047 0.000 1.185 80 H CA -0.735 55.288 56.048 -0.042 0.000 1.029 80 H CB 0.989 30.732 29.762 -0.032 0.000 1.743 80 H HN 0.336 8.693 8.280 0.128 0.000 0.632 81 I N 1.234 121.810 120.570 0.009 0.000 2.227 81 I HA -0.496 nan 4.170 nan 0.000 0.250 81 I C 0.499 176.397 176.117 -0.365 0.000 1.087 81 I CA 4.662 65.847 61.300 -0.192 0.000 1.352 81 I CB -0.224 37.622 38.000 -0.256 0.000 1.043 81 I HN -0.342 8.153 8.210 0.016 -0.276 0.425 82 W N -4.505 116.730 121.300 -0.108 0.000 2.737 82 W HA -0.014 nan 4.660 nan 0.000 0.262 82 W C 0.710 177.189 176.519 -0.066 0.000 1.282 82 W CA 0.515 57.770 57.345 -0.150 0.000 1.386 82 W CB 0.112 29.481 29.460 -0.152 0.000 1.099 82 W HN -0.338 7.905 8.180 0.149 0.027 0.621 83 D N -0.080 120.452 120.400 0.219 0.000 2.347 83 D HA -0.553 nan 4.640 nan 0.000 0.189 83 D C 1.689 178.201 176.300 0.354 0.000 1.020 83 D CA 4.022 58.197 54.000 0.292 0.000 0.875 83 D CB -0.336 40.600 40.800 0.228 0.000 0.928 83 D HN -0.490 7.881 8.370 0.182 0.108 0.454 84 E N -1.154 119.239 120.200 0.322 0.000 2.265 84 E HA -0.244 nan 4.350 nan 0.000 0.196 84 E C 2.636 179.675 176.600 0.731 0.000 0.996 84 E CA 2.569 59.297 56.400 0.547 0.000 0.832 84 E CB -0.226 29.742 29.700 0.448 0.000 0.756 84 E HN 0.394 8.876 8.360 0.203 0.000 0.491 85 W N -1.196 120.307 121.300 0.338 0.000 2.640 85 W HA -0.057 nan 4.660 nan 0.000 0.268 85 W C 1.420 178.110 176.519 0.285 0.000 1.263 85 W CA 0.930 58.454 57.345 0.297 0.000 1.344 85 W CB -1.222 28.406 29.460 0.279 0.000 1.093 85 W HN -0.587 7.833 8.180 0.399 0.000 0.603 86 A N 1.457 124.592 122.820 0.525 0.000 1.842 86 A HA -0.342 nan 4.320 nan 0.000 0.217 86 A C 2.098 179.770 177.584 0.147 0.000 1.206 86 A CA 2.993 55.278 52.037 0.412 0.000 0.630 86 A CB -0.907 18.461 19.000 0.613 0.000 0.839 86 A HN -0.722 7.747 8.150 0.532 0.000 0.447 87 F N -1.365 118.466 119.950 -0.197 0.000 2.115 87 F HA -0.426 nan 4.527 nan 0.000 0.300 87 F C 1.677 177.369 175.800 -0.181 0.000 1.092 87 F CA 3.437 61.194 58.000 -0.405 0.000 1.245 87 F CB 0.019 38.878 39.000 -0.235 0.000 0.995 87 F HN -0.242 8.261 8.300 0.338 0.000 0.481 88 E N -2.091 118.296 120.200 0.312 0.000 2.097 88 E HA -0.446 nan 4.350 nan 0.000 0.196 88 E C 2.886 179.531 176.600 0.074 0.000 1.000 88 E CA 3.064 59.630 56.400 0.275 0.000 0.804 88 E CB -0.780 29.100 29.700 0.300 0.000 0.740 88 E HN -0.478 8.019 8.360 0.527 0.179 0.454 89 K N -0.839 119.635 120.400 0.124 0.000 1.984 89 K HA -0.224 nan 4.320 nan 0.000 0.209 89 K C 2.440 179.085 176.600 0.076 0.000 1.046 89 K CA 2.734 59.087 56.287 0.110 0.000 0.934 89 K CB -0.046 32.567 32.500 0.188 0.000 0.717 89 K HN -0.070 8.111 8.250 0.202 0.190 0.438 90 W N 0.092 121.283 121.300 -0.183 0.000 2.335 90 W HA -0.365 nan 4.660 nan 0.000 0.311 90 W C 2.042 178.333 176.519 -0.379 0.000 1.213 90 W CA 2.848 60.005 57.345 -0.314 0.000 1.274 90 W CB 0.520 29.578 29.460 -0.669 0.000 1.148 90 W HN 0.117 8.127 8.180 0.005 0.173 0.498 91 V N -4.682 114.628 119.914 -1.008 0.000 3.217 91 V HA -0.102 nan 4.120 nan 0.000 0.264 91 V C 0.050 175.547 176.094 -0.995 0.000 1.135 91 V CA 2.155 63.486 62.300 -1.614 0.000 1.142 91 V CB -1.001 29.735 31.823 -1.812 0.000 0.754 91 V HN 0.024 7.734 8.190 -0.800 0.000 0.484 92 K N -2.031 118.064 120.400 -0.508 0.000 2.417 92 K HA 0.051 nan 4.320 nan 0.000 0.196 92 K C 0.103 176.597 176.600 -0.177 0.000 1.023 92 K CA -0.090 56.032 56.287 -0.275 0.000 1.122 92 K CB -0.481 31.938 32.500 -0.135 0.000 0.850 92 K HN -0.219 7.648 8.250 -0.417 0.133 0.521 93 S N 0.166 115.745 115.700 -0.203 0.000 2.730 93 S HA 0.170 nan 4.470 nan 0.000 0.284 93 S C 0.755 175.257 174.600 -0.164 0.000 1.153 93 S CA -1.947 56.221 58.200 -0.054 0.000 0.995 93 S CB 1.412 64.752 63.200 0.232 0.000 1.058 93 S HN -0.585 7.326 8.310 -0.345 0.192 0.552 94 D N 2.761 123.161 120.400 0.001 0.000 2.149 94 D HA -0.183 nan 4.640 nan 0.000 0.201 94 D C 1.373 177.715 176.300 0.071 0.000 0.972 94 D CA 3.019 57.056 54.000 0.063 0.000 0.835 94 D CB -0.261 40.617 40.800 0.129 0.000 0.966 94 D HN 0.531 8.957 8.370 0.094 0.000 0.476 95 E N -1.899 118.396 120.200 0.159 0.000 2.427 95 E HA -0.160 nan 4.350 nan 0.000 0.196 95 E C 0.617 177.109 176.600 -0.180 0.000 1.028 95 E CA 0.147 56.691 56.400 0.240 0.000 0.864 95 E CB -0.238 29.865 29.700 0.673 0.000 0.813 95 E HN -0.382 8.149 8.360 0.286 0.000 0.514 96 Y N -1.226 118.523 120.300 -0.918 0.000 2.207 96 Y HA -0.385 nan 4.550 nan 0.000 0.287 96 Y C -0.034 175.460 175.900 -0.678 0.000 1.156 96 Y CA 2.050 59.255 58.100 -1.492 0.000 1.182 96 Y CB 0.184 37.830 38.460 -1.358 0.000 0.979 96 Y HN -0.896 6.867 8.280 -0.580 0.169 0.521 97 H N -0.677 118.098 119.070 -0.492 0.000 2.328 97 H HA -0.391 nan 4.556 nan 0.000 0.320 97 H C -0.420 174.667 175.328 -0.401 0.000 0.704 97 H CA 0.609 56.432 56.048 -0.374 0.000 1.169 97 H CB -1.393 28.280 29.762 -0.149 0.000 1.424 97 H HN 0.090 7.732 8.280 -0.970 0.056 0.581 98 G N 0.747 109.167 108.800 -0.634 0.000 3.000 98 G HA2 0.238 nan 3.960 nan 0.000 0.170 98 G HA3 0.238 nan 3.960 nan 0.000 0.170 98 G C -2.203 172.496 174.900 -0.335 0.000 1.160 98 G CA 0.061 44.893 45.100 -0.446 0.000 0.945 98 G HN -0.321 7.212 8.290 -1.200 0.036 0.593 99 P HA 0.190 nan 4.420 nan 0.000 0.249 99 P C -1.787 175.557 177.300 0.073 0.000 1.593 99 P CA -0.839 62.246 63.100 -0.025 0.000 0.896 99 P CB -0.472 31.211 31.700 -0.027 0.000 1.581 100 D N -1.225 119.308 120.400 0.221 0.000 5.864 100 D HA -0.361 nan 4.640 nan 0.000 0.244 100 D C -0.641 175.663 176.300 0.006 0.000 1.511 100 D CA 1.201 55.294 54.000 0.156 0.000 1.451 100 D CB 0.092 40.922 40.800 0.049 0.000 0.732 100 D HN -0.195 8.221 8.370 0.270 0.117 0.394 101 M N 2.943 122.416 119.600 -0.213 0.000 2.347 101 M HA 0.089 nan 4.480 nan 0.000 0.302 101 M C -0.712 175.599 176.300 0.019 0.000 1.051 101 M CA -0.426 54.733 55.300 -0.237 0.000 0.988 101 M CB 0.754 32.954 32.600 -0.667 0.000 1.475 101 M HN 0.358 8.383 8.290 -0.443 0.000 0.530 102 T N 0.213 114.788 114.554 0.035 0.000 2.596 102 T HA -0.264 nan 4.350 nan 0.000 0.252 102 T C 0.244 175.163 174.700 0.364 0.000 1.033 102 T CA 1.466 63.660 62.100 0.158 0.000 1.215 102 T CB -1.016 67.919 68.868 0.110 0.000 1.011 102 T HN -0.385 7.779 8.240 -0.040 0.052 0.498 103 D N 4.432 125.032 120.400 0.333 0.000 3.046 103 D HA -0.379 nan 4.640 nan 0.000 0.210 103 D C 0.990 177.263 176.300 -0.045 0.000 1.124 103 D CA 1.612 55.627 54.000 0.024 0.000 0.986 103 D CB -0.545 40.205 40.800 -0.084 0.000 1.118 103 D HN 0.242 8.861 8.370 0.415 0.000 0.416 104 F N -3.052 117.020 119.950 0.203 0.000 2.056 104 F HA -0.611 nan 4.527 nan 0.000 0.274 104 F C 1.332 176.828 175.800 -0.507 0.000 1.061 104 F CA 2.676 60.708 58.000 0.053 0.000 1.376 104 F CB -2.649 36.372 39.000 0.035 0.000 0.938 104 F HN 0.268 9.065 8.300 0.976 0.088 0.486 105 G N 0.690 108.927 108.800 -0.937 0.000 2.631 105 G HA2 -0.428 nan 3.960 nan 0.000 0.219 105 G HA3 -0.428 nan 3.960 nan 0.000 0.219 105 G C 0.294 174.803 174.900 -0.653 0.000 1.214 105 G CA 2.265 46.819 45.100 -0.911 0.000 0.785 105 G HN 0.356 7.701 8.290 -1.510 0.040 0.596 106 H N -0.225 118.592 119.070 -0.421 0.000 2.662 106 H HA 0.328 nan 4.556 nan 0.000 0.268 106 H C 0.708 175.857 175.328 -0.298 0.000 1.152 106 H CA -1.034 54.828 56.048 -0.308 0.000 1.072 106 H CB 0.732 30.351 29.762 -0.238 0.000 1.660 106 H HN -0.395 7.873 8.280 -0.359 -0.204 0.584 107 R N -0.651 119.628 120.500 -0.368 0.000 2.200 107 R HA -0.027 nan 4.340 nan 0.000 0.208 107 R C 0.301 176.440 176.300 -0.269 0.000 1.033 107 R CA -0.029 55.722 56.100 -0.581 0.000 1.000 107 R CB -0.179 29.220 30.300 -1.501 0.000 0.906 107 R HN -0.801 7.131 8.270 -0.453 0.065 0.462 108 S N -1.428 114.161 115.700 -0.186 0.000 2.579 108 S HA 0.006 nan 4.470 nan 0.000 0.275 108 S C 0.849 175.438 174.600 -0.019 0.000 1.345 108 S CA 1.573 59.746 58.200 -0.044 0.000 1.031 108 S CB 0.277 63.369 63.200 -0.179 0.000 0.892 108 S HN -0.396 7.723 8.310 -0.318 0.000 0.529 109 Q N 1.190 121.025 119.800 0.059 0.000 2.905 109 Q HA -0.420 nan 4.340 nan 0.000 0.188 109 Q C 0.077 176.117 176.000 0.066 0.000 2.676 109 Q CA 2.596 58.447 55.803 0.079 0.000 0.553 109 Q CB -1.701 27.097 28.738 0.101 0.000 0.513 109 Q HN 0.758 9.085 8.270 0.096 0.000 0.638 110 K N 2.438 122.862 120.400 0.039 0.000 2.836 110 K HA -0.142 nan 4.320 nan 0.000 0.236 110 K C -0.023 176.608 176.600 0.051 0.000 1.015 110 K CA -1.121 55.178 56.287 0.021 0.000 1.194 110 K CB -0.863 31.619 32.500 -0.030 0.000 1.002 110 K HN -0.320 7.875 8.250 0.027 0.071 0.479 111 D N -0.594 119.863 120.400 0.094 0.000 4.522 111 D HA -0.345 nan 4.640 nan 0.000 0.302 111 D C -1.613 174.816 176.300 0.216 0.000 0.484 111 D CA 2.893 56.977 54.000 0.140 0.000 1.355 111 D CB -3.182 37.686 40.800 0.113 0.000 0.790 111 D HN 0.060 8.364 8.370 0.088 0.119 0.336 112 P HA -0.026 nan 4.420 nan 0.000 0.193 112 P C 1.531 178.970 177.300 0.231 0.000 1.119 112 P CA 0.874 64.090 63.100 0.194 0.000 0.798 112 P CB -0.015 31.786 31.700 0.169 0.000 0.698 113 E N -0.153 120.204 120.200 0.262 0.000 2.339 113 E HA -0.270 nan 4.350 nan 0.000 0.201 113 E C 1.050 177.660 176.600 0.016 0.000 1.015 113 E CA 2.387 58.864 56.400 0.129 0.000 0.841 113 E CB -0.448 29.332 29.700 0.134 0.000 0.754 113 E HN 0.576 9.093 8.360 0.261 0.000 0.508 114 F N -4.794 115.226 119.950 0.117 0.000 2.714 114 F HA 0.072 nan 4.527 nan 0.000 0.294 114 F C 0.033 175.956 175.800 0.205 0.000 1.120 114 F CA 1.169 59.266 58.000 0.162 0.000 1.398 114 F CB 0.323 39.389 39.000 0.110 0.000 1.120 114 F HN -0.383 8.291 8.300 0.606 -0.011 0.589 115 A N -0.706 122.305 122.820 0.319 0.000 2.016 115 A HA -0.159 nan 4.320 nan 0.000 0.217 115 A C 0.096 177.850 177.584 0.284 0.000 1.162 115 A CA 2.727 54.941 52.037 0.296 0.000 0.662 115 A CB -0.694 18.447 19.000 0.234 0.000 0.812 115 A HN -0.159 8.162 8.150 0.285 0.000 0.450 116 A N -5.517 117.417 122.820 0.189 0.000 2.419 116 A HA 0.169 nan 4.320 nan 0.000 0.233 116 A C 1.613 179.254 177.584 0.095 0.000 1.217 116 A CA 1.073 53.191 52.037 0.136 0.000 0.944 116 A CB 0.006 19.059 19.000 0.089 0.000 1.025 116 A HN 0.175 8.425 8.150 0.167 0.000 0.524 117 V N 0.406 120.373 119.914 0.089 0.000 2.627 117 V HA -0.062 nan 4.120 nan 0.000 0.239 117 V C 0.368 176.526 176.094 0.107 0.000 1.077 117 V CA 3.267 65.601 62.300 0.057 0.000 1.103 117 V CB 0.159 31.968 31.823 -0.024 0.000 0.802 117 V HN -0.205 8.053 8.190 0.112 0.000 0.482 118 Y N 0.599 120.931 120.300 0.055 0.000 2.165 118 Y HA -0.500 nan 4.550 nan 0.000 0.286 118 Y C 1.424 177.413 175.900 0.148 0.000 1.155 118 Y CA 3.479 61.680 58.100 0.168 0.000 1.164 118 Y CB -0.425 38.175 38.460 0.233 0.000 0.978 118 Y HN -0.665 7.742 8.280 0.212 0.000 0.513 119 H N -2.267 116.517 119.070 -0.478 0.000 2.423 119 H HA -0.291 nan 4.556 nan 0.000 0.297 119 H C 1.928 177.122 175.328 -0.224 0.000 1.075 119 H CA 2.416 58.162 56.048 -0.504 0.000 1.342 119 H CB 0.061 29.644 29.762 -0.299 0.000 1.395 119 H HN -0.053 8.129 8.280 -0.173 -0.006 0.530 120 E N -0.651 119.565 120.200 0.027 0.000 2.072 120 E HA -0.249 nan 4.350 nan 0.000 0.190 120 E C 2.395 179.049 176.600 0.091 0.000 0.982 120 E CA 2.547 58.971 56.400 0.040 0.000 0.803 120 E CB -0.395 29.333 29.700 0.046 0.000 0.755 120 E HN -0.561 7.636 8.360 0.049 0.192 0.453 121 E N -0.499 119.808 120.200 0.178 0.000 2.160 121 E HA -0.301 nan 4.350 nan 0.000 0.195 121 E C 2.623 179.473 176.600 0.417 0.000 0.991 121 E CA 2.454 59.087 56.400 0.387 0.000 0.810 121 E CB -0.640 29.407 29.700 0.577 0.000 0.742 121 E HN 0.027 8.481 8.360 0.157 0.000 0.466 122 M N -1.030 118.585 119.600 0.026 0.000 2.156 122 M HA -0.191 nan 4.480 nan 0.000 0.264 122 M C 2.034 178.334 176.300 -0.000 0.000 1.067 122 M CA 2.614 57.798 55.300 -0.192 0.000 1.131 122 M CB -0.626 31.729 32.600 -0.409 0.000 1.368 122 M HN -0.138 8.010 8.290 -0.076 0.096 0.416 123 A N -1.454 121.357 122.820 -0.016 0.000 2.014 123 A HA -0.266 nan 4.320 nan 0.000 0.218 123 A C 1.716 179.309 177.584 0.014 0.000 1.163 123 A CA 3.074 55.103 52.037 -0.014 0.000 0.652 123 A CB -0.926 18.050 19.000 -0.040 0.000 0.808 123 A HN -0.374 7.756 8.150 -0.033 0.000 0.449 124 K N 0.043 120.480 120.400 0.061 0.000 2.026 124 K HA -0.300 nan 4.320 nan 0.000 0.208 124 K C 1.947 178.583 176.600 0.059 0.000 1.048 124 K CA 3.047 59.365 56.287 0.051 0.000 0.929 124 K CB -0.095 32.474 32.500 0.115 0.000 0.713 124 K HN -0.434 7.866 8.250 0.083 0.000 0.439 125 F N 0.184 120.170 119.950 0.061 0.000 2.186 125 F HA -0.256 nan 4.527 nan 0.000 0.299 125 F C 1.379 177.236 175.800 0.095 0.000 1.090 125 F CA 2.225 60.261 58.000 0.060 0.000 1.307 125 F CB 0.140 39.321 39.000 0.303 0.000 1.019 125 F HN -0.179 8.375 8.300 0.425 0.000 0.489 126 D N -0.533 119.777 120.400 -0.150 0.000 2.084 126 D HA -0.305 nan 4.640 nan 0.000 0.196 126 D C 2.242 178.450 176.300 -0.153 0.000 0.985 126 D CA 3.685 57.539 54.000 -0.242 0.000 0.826 126 D CB -0.579 40.192 40.800 -0.047 0.000 0.978 126 D HN 0.166 8.562 8.370 0.044 0.000 0.456 127 D N -0.604 119.756 120.400 -0.066 0.000 2.178 127 D HA -0.226 nan 4.640 nan 0.000 0.201 127 D C 2.203 178.526 176.300 0.040 0.000 0.980 127 D CA 3.216 57.222 54.000 0.010 0.000 0.842 127 D CB 0.355 41.122 40.800 -0.055 0.000 0.948 127 D HN -0.362 7.972 8.370 -0.059 0.000 0.472 128 R N -0.638 119.798 120.500 -0.107 0.000 2.081 128 R HA -0.271 nan 4.340 nan 0.000 0.235 128 R C 2.030 178.367 176.300 0.061 0.000 1.131 128 R CA 3.594 59.587 56.100 -0.179 0.000 0.960 128 R CB 0.049 29.985 30.300 -0.608 0.000 0.856 128 R HN -0.611 7.550 8.270 -0.150 0.020 0.436 129 V N -0.371 119.573 119.914 0.050 0.000 2.626 129 V HA -0.278 nan 4.120 nan 0.000 0.252 129 V C 1.515 177.596 176.094 -0.021 0.000 1.067 129 V CA 3.129 65.434 62.300 0.007 0.000 1.081 129 V CB -0.660 30.981 31.823 -0.302 0.000 0.686 129 V HN -0.352 7.676 8.190 -0.094 0.105 0.468 130 L N -5.087 116.122 121.223 -0.024 0.000 2.492 130 L HA -0.167 nan 4.340 nan 0.000 0.223 130 L C 1.202 177.867 176.870 -0.342 0.000 1.132 130 L CA 2.277 57.010 54.840 -0.177 0.000 0.850 130 L CB -0.036 41.903 42.059 -0.200 0.000 0.966 130 L HN -0.304 7.799 8.230 0.024 0.141 0.454 131 H N -3.677 115.381 119.070 -0.021 0.000 2.312 131 H HA 0.115 nan 4.556 nan 0.000 0.215 131 H C -0.544 174.787 175.328 0.005 0.000 0.870 131 H CA 0.502 56.540 56.048 -0.016 0.000 0.982 131 H CB 2.244 31.981 29.762 -0.041 0.000 1.330 131 H HN -0.264 7.908 8.280 0.118 0.179 0.399 132 D N 1.366 121.846 120.400 0.133 0.000 2.339 132 D HA -0.096 nan 4.640 nan 0.000 0.256 132 D C -0.220 176.163 176.300 0.139 0.000 1.214 132 D CA 0.477 54.543 54.000 0.110 0.000 0.877 132 D CB 0.603 41.449 40.800 0.077 0.000 1.111 132 D HN 0.027 8.376 8.370 0.133 0.101 0.478 133 D N 7.014 127.475 120.400 0.102 0.000 2.338 133 D HA -0.065 nan 4.640 nan 0.000 0.239 133 D C -0.768 175.591 176.300 0.099 0.000 1.095 133 D CA 1.666 55.718 54.000 0.086 0.000 0.888 133 D CB -0.020 40.816 40.800 0.059 0.000 0.899 133 D HN 0.082 8.504 8.370 0.086 0.000 0.525 134 A N -2.339 120.566 122.820 0.143 0.000 1.853 134 A HA 0.185 nan 4.320 nan 0.000 0.204 134 A C 0.610 178.325 177.584 0.217 0.000 1.724 134 A CA 0.826 52.950 52.037 0.146 0.000 1.105 134 A CB 0.322 19.411 19.000 0.149 0.000 1.101 134 A HN -0.506 7.760 8.150 0.180 -0.008 0.495 135 F N 1.925 121.938 119.950 0.105 0.000 2.115 135 F HA -0.518 nan 4.527 nan 0.000 0.300 135 F C 1.150 177.067 175.800 0.194 0.000 1.092 135 F CA 2.836 60.932 58.000 0.160 0.000 1.245 135 F CB 0.124 39.147 39.000 0.037 0.000 0.995 135 F HN -0.147 8.711 8.300 0.379 -0.330 0.481 136 A N -2.168 120.769 122.820 0.196 0.000 1.917 136 A HA -0.369 nan 4.320 nan 0.000 0.219 136 A C 0.946 178.562 177.584 0.053 0.000 1.182 136 A CA 2.963 55.050 52.037 0.085 0.000 0.633 136 A CB -0.948 18.103 19.000 0.085 0.000 0.819 136 A HN -0.197 8.131 8.150 0.287 -0.005 0.448 137 A N -3.663 119.188 122.820 0.052 0.000 2.081 137 A HA 0.035 nan 4.320 nan 0.000 0.214 137 A C 1.003 178.562 177.584 -0.041 0.000 1.158 137 A CA 1.460 53.510 52.037 0.021 0.000 0.724 137 A CB 0.116 19.133 19.000 0.029 0.000 0.826 137 A HN -0.224 7.843 8.150 0.082 0.132 0.463 138 K N -2.706 117.634 120.400 -0.099 0.000 2.211 138 K HA -0.122 nan 4.320 nan 0.000 0.201 138 K C 1.471 177.786 176.600 -0.475 0.000 1.052 138 K CA 2.432 58.525 56.287 -0.324 0.000 0.973 138 K CB 0.946 33.152 32.500 -0.489 0.000 0.766 138 K HN -0.456 7.774 8.250 -0.033 0.000 0.466 139 Y N -4.517 115.710 120.300 -0.121 0.000 2.572 139 Y HA 0.076 nan 4.550 nan 0.000 0.274 139 Y C 2.264 178.260 175.900 0.160 0.000 1.135 139 Y CA 0.711 58.809 58.100 -0.003 0.000 1.230 139 Y CB 1.245 39.662 38.460 -0.072 0.000 1.293 139 Y HN -0.377 7.870 8.280 -0.056 0.000 0.501 140 G N -1.425 107.516 108.800 0.235 0.000 2.776 140 G HA2 -0.251 nan 3.960 nan 0.000 0.209 140 G HA3 -0.251 nan 3.960 nan 0.000 0.209 140 G C -1.774 173.243 174.900 0.195 0.000 1.145 140 G CA 0.524 45.758 45.100 0.223 0.000 0.791 140 G HN -0.547 7.800 8.290 0.095 0.000 0.530 141 D N -1.245 119.246 120.400 0.151 0.000 2.381 141 D HA 0.299 nan 4.640 nan 0.000 0.235 141 D C -0.902 175.467 176.300 0.115 0.000 1.068 141 D CA -1.201 52.870 54.000 0.119 0.000 0.832 141 D CB 1.896 42.734 40.800 0.063 0.000 1.101 141 D HN -0.956 7.406 8.370 0.138 0.091 0.515 142 L N 4.437 125.736 121.223 0.127 0.000 2.558 142 L HA 0.023 nan 4.340 nan 0.000 0.225 142 L C 1.036 177.927 176.870 0.035 0.000 1.128 142 L CA -0.380 54.530 54.840 0.117 0.000 0.868 142 L CB 0.103 42.239 42.059 0.129 0.000 1.006 142 L HN 0.383 8.701 8.230 0.148 0.000 0.454 143 G N -0.490 108.299 108.800 -0.019 0.000 4.610 143 G HA2 -0.491 nan 3.960 nan 0.000 0.323 143 G HA3 -0.491 nan 3.960 nan 0.000 0.323 143 G C -1.456 173.374 174.900 -0.117 0.000 1.377 143 G CA 1.327 46.385 45.100 -0.070 0.000 1.023 143 G HN -0.690 7.738 8.290 -0.009 -0.143 0.755 144 L N 3.378 124.535 121.223 -0.109 0.000 2.283 144 L HA 0.499 nan 4.340 nan 0.000 0.281 144 L C -1.709 175.036 176.870 -0.208 0.000 1.033 144 L CA -0.635 54.105 54.840 -0.166 0.000 0.848 144 L CB 0.380 42.346 42.059 -0.156 0.000 1.226 144 L HN -0.216 7.948 8.230 -0.053 0.034 0.429 145 V N 2.817 122.507 119.914 -0.373 0.000 3.156 145 V HA 0.454 nan 4.120 nan 0.000 0.310 145 V C -0.358 175.275 176.094 -0.768 0.000 1.234 145 V CA -1.861 60.056 62.300 -0.637 0.000 1.065 145 V CB 4.497 35.883 31.823 -0.728 0.000 1.088 145 V HN -0.269 7.713 8.190 -0.346 0.000 0.451 146 Y N 1.554 121.245 120.300 -1.014 0.000 2.224 146 Y HA -0.277 nan 4.550 nan 0.000 0.289 146 Y C 1.948 177.248 175.900 -0.999 0.000 1.146 146 Y CA 3.929 61.268 58.100 -1.270 0.000 1.182 146 Y CB -0.056 37.074 38.460 -2.217 0.000 0.983 146 Y HN 0.679 8.203 8.280 -1.260 0.000 0.524 147 G N -3.444 104.900 108.800 -0.760 0.000 2.475 147 G HA2 -0.440 nan 3.960 nan 0.000 0.220 147 G HA3 -0.440 nan 3.960 nan 0.000 0.220 147 G C 0.946 175.769 174.900 -0.128 0.000 1.125 147 G CA 2.318 47.215 45.100 -0.338 0.000 0.755 147 G HN 0.632 8.281 8.290 -1.067 0.000 0.565 148 S N 1.683 117.282 115.700 -0.168 0.000 2.439 148 S HA -0.178 nan 4.470 nan 0.000 0.224 148 S C 2.101 176.752 174.600 0.086 0.000 1.029 148 S CA 2.491 60.672 58.200 -0.031 0.000 0.946 148 S CB 0.098 63.254 63.200 -0.075 0.000 0.797 148 S HN -0.641 7.488 8.310 -0.301 0.000 0.504 149 Q N 2.842 122.678 119.800 0.061 0.000 2.050 149 Q HA -0.258 nan 4.340 nan 0.000 0.202 149 Q C 1.971 178.311 176.000 0.565 0.000 0.980 149 Q CA 2.785 58.753 55.803 0.276 0.000 0.840 149 Q CB -0.027 28.818 28.738 0.178 0.000 0.898 149 Q HN -0.210 7.991 8.270 -0.115 0.000 0.424 150 W N -3.253 118.173 121.300 0.211 0.000 2.380 150 W HA -0.162 nan 4.660 nan 0.000 0.317 150 W C 1.512 178.133 176.519 0.171 0.000 1.196 150 W CA 1.304 58.792 57.345 0.239 0.000 1.307 150 W CB 0.328 29.944 29.460 0.260 0.000 1.157 150 W HN 0.103 8.461 8.180 0.472 0.105 0.483 151 R N -4.621 116.085 120.500 0.343 0.000 2.613 151 R HA 0.131 nan 4.340 nan 0.000 0.361 151 R C -0.748 175.622 176.300 0.116 0.000 1.072 151 R CA -0.453 55.754 56.100 0.177 0.000 1.089 151 R CB 0.716 31.085 30.300 0.115 0.000 1.343 151 R HN -0.425 7.929 8.270 0.323 0.109 0.571 152 A N -0.299 122.621 122.820 0.167 0.000 3.134 152 A HA 0.083 nan 4.320 nan 0.000 0.237 152 A C -1.971 175.752 177.584 0.233 0.000 1.233 152 A CA 0.064 52.185 52.037 0.139 0.000 1.112 152 A CB 0.417 19.472 19.000 0.092 0.000 1.365 152 A HN -0.011 8.280 8.150 0.234 0.000 0.796 153 W N 1.422 122.756 121.300 0.057 0.000 2.253 153 W HA 0.002 nan 4.660 nan 0.000 0.322 153 W C -1.914 174.637 176.519 0.053 0.000 1.342 153 W CA -0.003 57.389 57.345 0.077 0.000 1.218 153 W CB 0.888 30.390 29.460 0.070 0.000 1.205 153 W HN -0.336 8.063 8.180 0.365 0.000 0.551 154 H N 7.020 126.046 119.070 -0.075 0.000 2.742 154 H HA 0.049 nan 4.556 nan 0.000 0.302 154 H C 0.052 175.418 175.328 0.064 0.000 1.069 154 H CA 0.959 56.994 56.048 -0.022 0.000 1.446 154 H CB 0.627 30.313 29.762 -0.127 0.000 1.462 154 H HN 0.141 8.331 8.280 -0.149 0.000 0.499 155 T N 3.846 118.449 114.554 0.082 0.000 2.849 155 T HA 0.205 nan 4.350 nan 0.000 0.284 155 T C 1.436 176.201 174.700 0.107 0.000 1.004 155 T CA -1.251 60.951 62.100 0.170 0.000 1.021 155 T CB 0.636 69.572 68.868 0.114 0.000 1.013 155 T HN 0.178 8.251 8.240 -0.070 0.124 0.527 156 S N -0.653 115.119 115.700 0.121 0.000 2.465 156 S HA -0.256 nan 4.470 nan 0.000 0.241 156 S C 0.166 174.799 174.600 0.055 0.000 1.000 156 S CA 2.310 60.558 58.200 0.081 0.000 0.964 156 S CB 0.012 63.262 63.200 0.083 0.000 0.763 156 S HN 0.380 8.789 8.310 0.165 0.000 0.512 157 K N -0.172 120.257 120.400 0.048 0.000 3.237 157 K HA 0.142 nan 4.320 nan 0.000 0.197 157 K C -0.626 175.987 176.600 0.021 0.000 1.133 157 K CA -0.456 55.850 56.287 0.031 0.000 0.944 157 K CB -0.667 31.849 32.500 0.028 0.000 0.952 157 K HN -0.641 7.597 8.250 0.055 0.045 0.515 158 G N 1.150 109.965 108.800 0.025 0.000 2.157 158 G HA2 -0.388 nan 3.960 nan 0.000 0.248 158 G HA3 -0.388 nan 3.960 nan 0.000 0.248 158 G C -1.219 173.656 174.900 -0.041 0.000 0.979 158 G CA 0.023 45.130 45.100 0.011 0.000 0.650 158 G HN 0.292 8.606 8.290 0.042 0.000 0.529 159 D N -2.003 118.330 120.400 -0.112 0.000 2.764 159 D HA 0.049 nan 4.640 nan 0.000 0.293 159 D C -1.107 175.027 176.300 -0.277 0.000 1.287 159 D CA -0.575 53.286 54.000 -0.230 0.000 0.768 159 D CB 1.057 41.791 40.800 -0.111 0.000 1.288 159 D HN -0.526 7.801 8.370 -0.071 0.000 0.426 160 T N 0.921 115.299 114.554 -0.294 0.000 2.666 160 T HA -0.177 nan 4.350 nan 0.000 0.265 160 T C -0.141 174.536 174.700 -0.039 0.000 1.009 160 T CA 2.176 64.183 62.100 -0.155 0.000 1.238 160 T CB -0.738 68.069 68.868 -0.101 0.000 0.969 160 T HN 0.358 8.419 8.240 -0.299 0.000 0.515 161 I N 8.236 128.828 120.570 0.036 0.000 2.378 161 I HA 0.245 nan 4.170 nan 0.000 0.291 161 I C -2.218 173.928 176.117 0.049 0.000 0.992 161 I CA -2.397 58.918 61.300 0.026 0.000 1.154 161 I CB 3.879 41.883 38.000 0.006 0.000 1.315 161 I HN 0.262 8.534 8.210 0.103 0.000 0.448 162 D N 8.759 129.165 120.400 0.010 0.000 2.374 162 D HA 0.130 nan 4.640 nan 0.000 0.240 162 D C 0.147 176.454 176.300 0.012 0.000 1.229 162 D CA -1.174 52.835 54.000 0.015 0.000 0.895 162 D CB 0.319 41.095 40.800 -0.041 0.000 1.046 162 D HN 0.451 8.813 8.370 -0.013 0.000 0.498 163 Q N 6.306 126.128 119.800 0.037 0.000 1.965 163 Q HA -0.258 nan 4.340 nan 0.000 0.200 163 Q C 2.234 178.230 176.000 -0.007 0.000 0.981 163 Q CA 3.321 59.115 55.803 -0.015 0.000 0.834 163 Q CB 0.277 29.001 28.738 -0.024 0.000 0.900 163 Q HN 0.009 8.336 8.270 0.096 0.000 0.426 164 L N -1.603 119.640 121.223 0.033 0.000 2.189 164 L HA -0.266 nan 4.340 nan 0.000 0.214 164 L C 1.862 178.804 176.870 0.119 0.000 1.097 164 L CA 2.749 57.630 54.840 0.070 0.000 0.764 164 L CB -0.670 41.470 42.059 0.135 0.000 0.900 164 L HN -0.607 7.660 8.230 0.062 0.000 0.436 165 G N -2.045 106.806 108.800 0.086 0.000 2.414 165 G HA2 -0.364 nan 3.960 nan 0.000 0.215 165 G HA3 -0.364 nan 3.960 nan 0.000 0.215 165 G C 0.807 175.726 174.900 0.032 0.000 1.188 165 G CA 2.261 47.401 45.100 0.066 0.000 0.783 165 G HN -0.260 8.197 8.290 0.045 -0.141 0.537 166 D N 2.523 122.919 120.400 -0.006 0.000 2.084 166 D HA -0.197 nan 4.640 nan 0.000 0.194 166 D C 2.613 178.890 176.300 -0.038 0.000 0.990 166 D CA 2.777 56.763 54.000 -0.025 0.000 0.826 166 D CB -0.665 40.114 40.800 -0.035 0.000 0.971 166 D HN -0.726 7.638 8.370 -0.011 0.000 0.453 167 V N 0.754 120.639 119.914 -0.047 0.000 2.392 167 V HA -0.381 nan 4.120 nan 0.000 0.249 167 V C 2.074 178.075 176.094 -0.155 0.000 1.059 167 V CA 4.140 66.390 62.300 -0.084 0.000 1.051 167 V CB -0.677 31.108 31.823 -0.064 0.000 0.658 167 V HN 0.190 8.358 8.190 -0.037 0.000 0.455 168 I N -3.119 117.370 120.570 -0.135 0.000 2.493 168 I HA -0.354 nan 4.170 nan 0.000 0.254 168 I C 2.353 178.401 176.117 -0.115 0.000 1.160 168 I CA 1.244 62.444 61.300 -0.167 0.000 1.445 168 I CB -1.993 35.962 38.000 -0.075 0.000 1.086 168 I HN -0.074 8.100 8.210 -0.060 0.000 0.433 169 E N 0.551 120.708 120.200 -0.071 0.000 2.028 169 E HA -0.284 nan 4.350 nan 0.000 0.191 169 E C 2.301 178.845 176.600 -0.094 0.000 0.988 169 E CA 3.098 59.454 56.400 -0.074 0.000 0.799 169 E CB -0.516 29.152 29.700 -0.053 0.000 0.755 169 E HN -0.539 7.697 8.360 -0.045 0.097 0.447 170 Q N -2.127 117.631 119.800 -0.070 0.000 2.291 170 Q HA -0.259 nan 4.340 nan 0.000 0.206 170 Q C 3.023 178.985 176.000 -0.062 0.000 0.976 170 Q CA 2.557 58.341 55.803 -0.032 0.000 0.875 170 Q CB -0.318 28.427 28.738 0.012 0.000 0.927 170 Q HN -0.009 8.223 8.270 -0.063 0.000 0.450 171 I N -0.189 120.305 120.570 -0.126 0.000 2.400 171 I HA -0.299 nan 4.170 nan 0.000 0.248 171 I C 1.440 177.465 176.117 -0.154 0.000 1.109 171 I CA 2.841 64.047 61.300 -0.157 0.000 1.425 171 I CB -0.106 37.751 38.000 -0.239 0.000 1.094 171 I HN -0.111 7.985 8.210 -0.148 0.026 0.425 172 K N -1.418 118.892 120.400 -0.149 0.000 2.211 172 K HA -0.251 nan 4.320 nan 0.000 0.204 172 K C 1.260 177.774 176.600 -0.143 0.000 1.047 172 K CA 2.978 59.182 56.287 -0.138 0.000 0.935 172 K CB 0.259 32.687 32.500 -0.120 0.000 0.728 172 K HN -0.431 7.666 8.250 -0.150 0.063 0.452 173 T N -6.651 107.800 114.554 -0.171 0.000 3.085 173 T HA 0.157 nan 4.350 nan 0.000 0.241 173 T C 0.925 175.452 174.700 -0.288 0.000 0.988 173 T CA 0.179 62.121 62.100 -0.262 0.000 1.117 173 T CB 1.339 69.982 68.868 -0.374 0.000 0.978 173 T HN -0.182 7.831 8.240 -0.157 0.133 0.454 174 H N 2.562 121.612 119.070 -0.033 0.000 2.410 174 H HA 0.617 nan 4.556 nan 0.000 0.232 174 H C -1.670 173.643 175.328 -0.024 0.000 1.535 174 H CA -3.308 52.741 56.048 0.000 0.000 1.310 174 H CB -0.757 29.008 29.762 0.006 0.000 1.518 174 H HN -0.235 7.877 8.280 -0.093 0.112 0.545 175 P HA -0.206 nan 4.420 nan 0.000 0.216 175 P C -0.345 176.834 177.300 -0.202 0.000 1.153 175 P CA 1.853 64.815 63.100 -0.229 0.000 0.858 175 P CB 0.247 31.622 31.700 -0.542 0.000 0.789 176 Y N -3.846 116.423 120.300 -0.053 0.000 2.880 176 Y HA 0.186 nan 4.550 nan 0.000 0.386 176 Y C -1.412 174.459 175.900 -0.049 0.000 1.172 176 Y CA -2.196 55.845 58.100 -0.098 0.000 1.770 176 Y CB -1.924 36.478 38.460 -0.097 0.000 1.809 176 Y HN -0.214 8.239 8.280 0.336 0.028 0.472 177 S N 0.370 116.126 115.700 0.094 0.000 2.503 177 S HA 0.222 nan 4.470 nan 0.000 0.301 177 S C 0.109 174.757 174.600 0.080 0.000 1.087 177 S CA -1.400 56.842 58.200 0.069 0.000 1.042 177 S CB 2.559 65.779 63.200 0.033 0.000 1.043 177 S HN -0.698 7.598 8.310 0.057 0.047 0.489 178 R N 3.854 124.398 120.500 0.073 0.000 3.192 178 R HA 0.118 nan 4.340 nan 0.000 0.264 178 R C -0.005 176.326 176.300 0.051 0.000 1.464 178 R CA 0.347 56.498 56.100 0.084 0.000 1.309 178 R CB -1.251 29.093 30.300 0.075 0.000 1.283 178 R HN 0.610 8.911 8.270 0.050 0.000 0.584 179 R N -2.491 118.035 120.500 0.045 0.000 2.541 179 R HA 0.108 nan 4.340 nan 0.000 0.332 179 R C -0.182 176.136 176.300 0.029 0.000 0.951 179 R CA -0.489 55.624 56.100 0.020 0.000 1.136 179 R CB 1.214 31.515 30.300 0.001 0.000 1.449 179 R HN -0.276 7.906 8.270 0.056 0.121 0.531 180 L N 2.534 123.799 121.223 0.070 0.000 2.869 180 L HA -0.133 nan 4.340 nan 0.000 0.240 180 L C -1.638 175.311 176.870 0.132 0.000 1.448 180 L CA 0.739 55.644 54.840 0.107 0.000 1.158 180 L CB -2.086 40.071 42.059 0.164 0.000 1.497 180 L HN -0.584 7.698 8.230 0.087 0.000 0.447 181 I N 0.296 120.871 120.570 0.008 0.000 2.498 181 I HA 0.467 nan 4.170 nan 0.000 0.301 181 I C -0.847 175.143 176.117 -0.212 0.000 0.984 181 I CA -0.688 60.551 61.300 -0.102 0.000 1.204 181 I CB 1.935 39.885 38.000 -0.084 0.000 1.362 181 I HN 0.001 8.156 8.210 -0.011 0.049 0.471 182 V N 5.131 124.760 119.914 -0.474 0.000 2.628 182 V HA 0.525 nan 4.120 nan 0.000 0.306 182 V C -2.011 173.926 176.094 -0.262 0.000 1.045 182 V CA -1.905 60.124 62.300 -0.453 0.000 0.905 182 V CB 1.974 33.303 31.823 -0.823 0.000 0.997 182 V HN 0.473 8.249 8.190 -0.690 0.000 0.436 183 S N 4.236 119.928 115.700 -0.013 0.000 2.521 183 S HA 0.550 nan 4.470 nan 0.000 0.295 183 S C -0.925 173.960 174.600 0.474 0.000 1.098 183 S CA -2.180 56.138 58.200 0.198 0.000 0.999 183 S CB 1.821 65.092 63.200 0.119 0.000 1.034 183 S HN 0.084 8.678 8.310 -0.032 -0.303 0.483 184 A N 5.746 128.926 122.820 0.600 0.000 2.192 184 A HA 0.269 nan 4.320 nan 0.000 0.208 184 A C -1.107 176.803 177.584 0.545 0.000 1.220 184 A CA -0.417 51.997 52.037 0.629 0.000 0.900 184 A CB 1.673 21.087 19.000 0.690 0.000 0.937 184 A HN 1.074 9.560 8.150 0.560 0.000 0.487 185 W N 0.907 122.420 121.300 0.354 0.000 2.655 185 W HA -0.187 nan 4.660 nan 0.000 0.333 185 W C -2.194 174.499 176.519 0.289 0.000 1.382 185 W CA 0.917 58.416 57.345 0.257 0.000 1.398 185 W CB -0.037 29.561 29.460 0.229 0.000 1.481 185 W HN -0.862 7.747 8.180 0.715 0.000 0.526 186 N N 7.896 126.471 118.700 -0.209 0.000 2.446 186 N HA 0.223 nan 4.740 nan 0.000 0.265 186 N C -1.145 174.106 175.510 -0.432 0.000 0.975 186 N CA -3.403 49.441 53.050 -0.343 0.000 0.928 186 N CB 2.680 40.634 38.487 -0.888 0.000 1.160 186 N HN -0.538 7.599 8.380 -0.405 0.000 0.495 187 P HA 0.068 nan 4.420 nan 0.000 0.241 187 P C -0.102 177.077 177.300 -0.201 0.000 1.191 187 P CA 0.613 63.558 63.100 -0.258 0.000 0.771 187 P CB 0.421 32.118 31.700 -0.005 0.000 0.929 188 E N 0.205 120.291 120.200 -0.190 0.000 2.049 188 E HA -0.314 nan 4.350 nan 0.000 0.198 188 E C 1.124 177.612 176.600 -0.187 0.000 1.007 188 E CA 2.560 58.865 56.400 -0.157 0.000 0.809 188 E CB -0.305 29.295 29.700 -0.167 0.000 0.749 188 E HN -0.610 7.851 8.360 -0.206 -0.225 0.450 189 D N -3.333 116.908 120.400 -0.264 0.000 2.323 189 D HA -0.018 nan 4.640 nan 0.000 0.209 189 D C 1.927 178.055 176.300 -0.287 0.000 0.973 189 D CA 1.900 55.739 54.000 -0.268 0.000 0.874 189 D CB 0.153 40.767 40.800 -0.312 0.000 0.930 189 D HN -0.199 7.971 8.370 -0.315 0.011 0.521 190 V N 1.029 120.719 119.914 -0.372 0.000 2.343 190 V HA -0.160 nan 4.120 nan 0.000 0.247 190 V C -0.620 175.341 176.094 -0.222 0.000 1.051 190 V CA 5.301 67.349 62.300 -0.419 0.000 1.036 190 V CB -2.322 29.086 31.823 -0.692 0.000 0.654 190 V HN -0.517 7.302 8.190 -0.390 0.137 0.451 191 P HA -0.066 nan 4.420 nan 0.000 0.222 191 P C 0.031 177.279 177.300 -0.087 0.000 1.147 191 P CA 1.649 64.699 63.100 -0.084 0.000 0.790 191 P CB -0.353 31.312 31.700 -0.058 0.000 0.780 192 T N -3.088 111.400 114.554 -0.110 0.000 3.255 192 T HA 0.247 nan 4.350 nan 0.000 0.243 192 T C -0.519 174.112 174.700 -0.115 0.000 1.057 192 T CA -1.026 61.013 62.100 -0.101 0.000 1.121 192 T CB -0.738 68.075 68.868 -0.092 0.000 1.104 192 T HN -0.409 7.719 8.240 -0.132 0.033 0.571 193 M N 0.714 120.236 119.600 -0.129 0.000 2.572 193 M HA 0.299 nan 4.480 nan 0.000 0.299 193 M C -0.321 175.867 176.300 -0.187 0.000 1.205 193 M CA -0.285 54.929 55.300 -0.143 0.000 0.876 193 M CB 3.458 35.970 32.600 -0.147 0.000 1.728 193 M HN -0.385 7.831 8.290 -0.123 0.000 0.458 194 A N 4.007 126.671 122.820 -0.260 0.000 1.821 194 A HA -0.121 nan 4.320 nan 0.000 0.215 194 A C -1.031 176.183 177.584 -0.616 0.000 1.216 194 A CA 1.967 53.678 52.037 -0.544 0.000 0.615 194 A CB -0.118 18.415 19.000 -0.779 0.000 0.862 194 A HN 0.312 8.354 8.150 -0.181 0.000 0.450 195 L N -2.452 118.420 121.223 -0.585 0.000 2.381 195 L HA 0.479 nan 4.340 nan 0.000 0.274 195 L C -2.518 174.392 176.870 0.068 0.000 0.988 195 L CA -3.508 51.261 54.840 -0.119 0.000 0.824 195 L CB 1.042 43.206 42.059 0.175 0.000 1.263 195 L HN -0.451 7.400 8.230 -0.633 0.000 0.410 196 P HA 0.315 nan 4.420 nan 0.000 0.271 196 P C -2.591 174.827 177.300 0.197 0.000 1.244 196 P CA -1.268 61.873 63.100 0.067 0.000 0.793 196 P CB -0.360 31.385 31.700 0.076 0.000 0.984 197 P HA -0.046 nan 4.420 nan 0.000 0.268 197 P C -0.402 177.130 177.300 0.386 0.000 1.205 197 P CA -0.098 63.139 63.100 0.228 0.000 0.771 197 P CB 0.846 32.681 31.700 0.226 0.000 0.858 198 C N 0.004 119.492 119.300 0.312 0.000 2.780 198 C HA 0.154 nan 4.460 nan 0.000 0.267 198 C C -0.467 174.749 174.990 0.377 0.000 1.266 198 C CA 0.144 59.328 59.018 0.277 0.000 1.709 198 C CB 0.267 28.126 27.740 0.197 0.000 1.975 198 C HN 0.284 8.694 8.230 0.299 0.000 0.582 199 H N -0.339 119.040 119.070 0.515 0.000 2.632 199 H HA 0.153 nan 4.556 nan 0.000 0.258 199 H C -0.202 175.427 175.328 0.502 0.000 1.278 199 H CA -1.120 55.150 56.048 0.369 0.000 1.352 199 H CB -0.540 29.392 29.762 0.282 0.000 1.418 199 H HN -0.672 7.832 8.280 0.452 0.047 0.513 200 T N 3.756 118.642 114.554 0.554 0.000 2.777 200 T HA -0.169 nan 4.350 nan 0.000 0.266 200 T C -1.161 173.844 174.700 0.508 0.000 1.040 200 T CA 3.781 66.210 62.100 0.549 0.000 1.141 200 T CB 0.734 69.880 68.868 0.463 0.000 0.868 200 T HN 0.438 8.973 8.240 0.491 0.000 0.444 201 L N -2.040 119.442 121.223 0.432 0.000 2.479 201 L HA 0.726 nan 4.340 nan 0.000 0.255 201 L C -2.874 174.186 176.870 0.316 0.000 1.026 201 L CA -0.778 54.246 54.840 0.306 0.000 0.842 201 L CB 4.239 46.411 42.059 0.189 0.000 1.444 201 L HN -0.822 7.667 8.230 0.431 0.000 0.409 202 Y N -3.851 116.474 120.300 0.041 0.000 2.521 202 Y HA 0.563 nan 4.550 nan 0.000 0.332 202 Y C -3.466 172.360 175.900 -0.123 0.000 1.121 202 Y CA -1.736 56.310 58.100 -0.089 0.000 1.037 202 Y CB 2.117 40.460 38.460 -0.196 0.000 1.330 202 Y HN 0.018 8.226 8.280 -0.119 0.000 0.452 203 Q N 0.795 120.556 119.800 -0.065 0.000 2.337 203 Q HA 0.613 nan 4.340 nan 0.000 0.270 203 Q C -1.635 174.332 176.000 -0.055 0.000 1.043 203 Q CA -2.365 53.402 55.803 -0.060 0.000 0.794 203 Q CB 4.392 33.136 28.738 0.010 0.000 1.281 203 Q HN 0.308 8.564 8.270 -0.023 0.000 0.446 204 F N 5.407 125.419 119.950 0.104 0.000 2.348 204 F HA 0.358 nan 4.527 nan 0.000 0.308 204 F C -0.994 174.916 175.800 0.183 0.000 1.175 204 F CA 0.409 58.492 58.000 0.138 0.000 1.080 204 F CB 1.836 40.889 39.000 0.088 0.000 1.341 204 F HN 0.204 8.634 8.300 0.390 0.105 0.518 205 Y N -2.753 117.690 120.300 0.238 0.000 2.552 205 Y HA 0.170 nan 4.550 nan 0.000 0.337 205 Y C -2.503 173.441 175.900 0.073 0.000 1.094 205 Y CA -0.457 57.714 58.100 0.119 0.000 1.028 205 Y CB 4.085 42.596 38.460 0.085 0.000 1.321 205 Y HN -0.410 8.153 8.280 0.471 0.000 0.456 206 V N 6.570 126.144 119.914 -0.567 0.000 2.305 206 V HA 0.165 nan 4.120 nan 0.000 0.275 206 V C -0.953 174.770 176.094 -0.617 0.000 1.020 206 V CA -1.088 60.945 62.300 -0.445 0.000 0.811 206 V CB -0.562 30.966 31.823 -0.492 0.000 1.031 206 V HN 0.345 7.971 8.190 -0.941 0.000 0.439 207 N N 8.858 127.412 118.700 -0.242 0.000 2.039 207 N HA -0.166 nan 4.740 nan 0.000 0.193 207 N C -1.049 174.478 175.510 0.028 0.000 1.044 207 N CA 1.755 54.826 53.050 0.035 0.000 0.847 207 N CB 0.945 39.612 38.487 0.299 0.000 1.030 207 N HN 0.555 8.910 8.380 -0.042 0.000 0.422 208 D N -5.858 114.548 120.400 0.010 0.000 2.729 208 D HA -0.070 nan 4.640 nan 0.000 0.140 208 D C -0.923 175.386 176.300 0.015 0.000 1.073 208 D CA 0.067 54.085 54.000 0.030 0.000 1.511 208 D CB 0.079 40.942 40.800 0.105 0.000 1.590 208 D HN -0.371 7.999 8.370 0.001 0.000 0.741 209 G N 0.745 109.523 108.800 -0.037 0.000 2.693 209 G HA2 -0.425 nan 3.960 nan 0.000 0.226 209 G HA3 -0.425 nan 3.960 nan 0.000 0.226 209 G C -1.980 172.904 174.900 -0.026 0.000 1.354 209 G CA -0.675 44.407 45.100 -0.031 0.000 0.873 209 G HN -0.078 8.160 8.290 -0.086 0.000 0.562 210 K N -4.255 116.145 120.400 0.001 0.000 6.236 210 K HA -0.491 nan 4.320 nan 0.000 0.607 210 K C -1.296 175.339 176.600 0.057 0.000 1.570 210 K CA 0.121 56.429 56.287 0.035 0.000 1.551 210 K CB -1.270 31.268 32.500 0.064 0.000 1.812 210 K HN -0.073 8.257 8.250 -0.002 -0.081 0.338 211 L N 3.294 124.551 121.223 0.058 0.000 2.349 211 L HA 0.271 nan 4.340 nan 0.000 0.275 211 L C -1.443 175.542 176.870 0.193 0.000 1.115 211 L CA 0.091 55.005 54.840 0.123 0.000 0.820 211 L CB 1.587 43.721 42.059 0.124 0.000 1.135 211 L HN -0.379 7.872 8.230 0.035 0.000 0.445 212 S N 4.786 120.653 115.700 0.277 0.000 2.801 212 S HA 0.924 nan 4.470 nan 0.000 0.312 212 S C -2.018 172.722 174.600 0.234 0.000 1.112 212 S CA -1.137 57.208 58.200 0.241 0.000 0.943 212 S CB 2.658 65.987 63.200 0.216 0.000 1.269 212 S HN 0.147 8.655 8.310 0.330 0.000 0.558 213 L N -1.642 119.658 121.223 0.128 0.000 2.591 213 L HA 0.325 nan 4.340 nan 0.000 0.257 213 L C -3.171 173.675 176.870 -0.040 0.000 0.935 213 L CA 0.525 55.369 54.840 0.006 0.000 0.873 213 L CB 3.812 45.842 42.059 -0.049 0.000 1.397 213 L HN -0.232 8.066 8.230 0.113 0.000 0.414 214 Q N 3.097 122.845 119.800 -0.087 0.000 2.340 214 Q HA 0.732 nan 4.340 nan 0.000 0.268 214 Q C -2.235 173.696 176.000 -0.114 0.000 1.031 214 Q CA -1.738 53.977 55.803 -0.146 0.000 0.804 214 Q CB 4.136 32.810 28.738 -0.108 0.000 1.286 214 Q HN 0.307 8.532 8.270 -0.075 0.000 0.448 215 L N 5.057 126.152 121.223 -0.213 0.000 2.387 215 L HA 0.619 nan 4.340 nan 0.000 0.266 215 L C -1.912 174.928 176.870 -0.049 0.000 1.059 215 L CA -1.437 53.290 54.840 -0.188 0.000 0.801 215 L CB 3.290 45.072 42.059 -0.463 0.000 1.223 215 L HN -0.013 8.008 8.230 -0.347 0.000 0.456 216 Y N 2.814 123.093 120.300 -0.035 0.000 2.445 216 Y HA 0.228 nan 4.550 nan 0.000 0.332 216 Y C -2.757 173.211 175.900 0.113 0.000 1.037 216 Y CA -1.387 56.727 58.100 0.024 0.000 1.296 216 Y CB 2.284 40.772 38.460 0.047 0.000 1.099 216 Y HN -0.082 8.304 8.280 0.176 0.000 0.496 217 Q N 7.049 126.730 119.800 -0.197 0.000 2.259 217 Q HA 0.440 nan 4.340 nan 0.000 0.246 217 Q C -0.806 175.121 176.000 -0.121 0.000 0.920 217 Q CA -1.094 54.753 55.803 0.073 0.000 0.895 217 Q CB 2.565 31.408 28.738 0.175 0.000 1.220 217 Q HN 0.561 8.597 8.270 -0.390 0.000 0.439 218 R N 4.963 125.547 120.500 0.140 0.000 2.164 218 R HA 0.147 nan 4.340 nan 0.000 0.198 218 R C -0.595 175.833 176.300 0.213 0.000 1.028 218 R CA 1.206 57.408 56.100 0.170 0.000 1.083 218 R CB 2.217 32.680 30.300 0.272 0.000 1.026 218 R HN 0.372 8.806 8.270 0.274 0.000 0.514 219 S N -1.276 114.586 115.700 0.270 0.000 2.519 219 S HA 0.368 nan 4.470 nan 0.000 0.309 219 S C -1.682 173.123 174.600 0.342 0.000 1.100 219 S CA -1.351 57.039 58.200 0.317 0.000 1.059 219 S CB 1.399 64.782 63.200 0.304 0.000 1.008 219 S HN -0.504 7.981 8.310 0.292 0.000 0.478 220 A N 7.043 130.017 122.820 0.258 0.000 2.359 220 A HA 0.343 nan 4.320 nan 0.000 0.303 220 A C -2.733 174.637 177.584 -0.358 0.000 1.066 220 A CA -1.079 51.037 52.037 0.132 0.000 0.730 220 A CB 3.256 22.459 19.000 0.337 0.000 1.211 220 A HN 0.852 9.155 8.150 0.254 0.000 0.439 221 D N 3.512 123.852 120.400 -0.099 0.000 2.280 221 D HA 0.377 nan 4.640 nan 0.000 0.243 221 D C -1.139 175.214 176.300 0.088 0.000 1.129 221 D CA -1.569 52.415 54.000 -0.026 0.000 0.848 221 D CB 0.870 41.849 40.800 0.298 0.000 1.107 221 D HN 0.139 8.574 8.370 0.108 0.000 0.471 222 I N 5.344 125.985 120.570 0.118 0.000 2.428 222 I HA 0.317 nan 4.170 nan 0.000 0.296 222 I C -0.405 175.980 176.117 0.448 0.000 0.985 222 I CA 0.156 61.595 61.300 0.231 0.000 1.260 222 I CB 1.356 39.401 38.000 0.075 0.000 1.389 222 I HN 0.400 8.554 8.210 0.061 0.093 0.484 223 F N 4.306 124.454 119.950 0.331 0.000 2.509 223 F HA -0.446 nan 4.527 nan 0.000 0.757 223 F C -2.397 173.467 175.800 0.107 0.000 0.486 223 F CA 2.855 60.987 58.000 0.221 0.000 0.816 223 F CB -0.376 38.669 39.000 0.077 0.000 1.647 223 F HN 0.465 9.076 8.300 0.518 0.000 0.279 224 L N -1.514 119.634 121.223 -0.125 0.000 2.379 224 L HA 0.042 nan 4.340 nan 0.000 0.269 224 L C 0.830 177.719 176.870 0.031 0.000 1.084 224 L CA 0.023 54.766 54.840 -0.162 0.000 0.802 224 L CB 0.617 42.631 42.059 -0.076 0.000 1.175 224 L HN -0.693 7.768 8.230 0.233 -0.092 0.448 225 G N 1.388 110.214 108.800 0.043 0.000 5.353 225 G HA2 -0.407 nan 3.960 nan 0.000 0.283 225 G HA3 -0.407 nan 3.960 nan 0.000 0.283 225 G C 0.700 175.712 174.900 0.187 0.000 1.457 225 G CA 1.584 46.761 45.100 0.128 0.000 0.951 225 G HN 0.073 8.356 8.290 -0.012 0.000 0.731 226 V N 2.615 122.629 119.914 0.166 0.000 2.809 226 V HA -0.031 nan 4.120 nan 0.000 0.256 226 V C -0.580 175.466 176.094 -0.080 0.000 1.080 226 V CA 4.743 67.139 62.300 0.160 0.000 1.102 226 V CB -2.040 29.937 31.823 0.257 0.000 0.705 226 V HN 0.148 8.436 8.190 0.164 0.000 0.475 227 P HA -0.204 nan 4.420 nan 0.000 0.218 227 P C 1.270 178.480 177.300 -0.151 0.000 1.148 227 P CA 2.754 65.639 63.100 -0.359 0.000 0.822 227 P CB -0.317 31.173 31.700 -0.349 0.000 0.784 228 F N -2.728 117.154 119.950 -0.113 0.000 2.179 228 F HA -0.226 nan 4.527 nan 0.000 0.292 228 F C 1.372 177.164 175.800 -0.013 0.000 1.089 228 F CA 3.867 61.835 58.000 -0.053 0.000 1.295 228 F CB 0.353 39.346 39.000 -0.013 0.000 1.041 228 F HN -0.665 7.799 8.300 0.292 0.011 0.487 229 N N 0.230 119.105 118.700 0.292 0.000 2.142 229 N HA -0.346 nan 4.740 nan 0.000 0.186 229 N C 2.168 177.778 175.510 0.166 0.000 1.023 229 N CA 3.197 56.393 53.050 0.243 0.000 0.852 229 N CB 0.067 38.739 38.487 0.307 0.000 0.998 229 N HN -0.441 8.133 8.380 0.324 0.000 0.424 230 I N -1.208 119.476 120.570 0.191 0.000 2.315 230 I HA -0.436 nan 4.170 nan 0.000 0.251 230 I C 1.358 177.238 176.117 -0.395 0.000 1.125 230 I CA 3.760 65.088 61.300 0.047 0.000 1.392 230 I CB -0.216 37.762 38.000 -0.037 0.000 1.065 230 I HN -0.591 7.739 8.210 0.201 0.000 0.424 231 A N -1.723 120.912 122.820 -0.308 0.000 1.975 231 A HA -0.098 nan 4.320 nan 0.000 0.215 231 A C 2.036 179.505 177.584 -0.193 0.000 1.170 231 A CA 2.792 54.636 52.037 -0.322 0.000 0.656 231 A CB -0.431 18.469 19.000 -0.167 0.000 0.821 231 A HN -0.538 7.481 8.150 -0.196 0.013 0.449 232 S N 1.213 116.798 115.700 -0.191 0.000 2.348 232 S HA -0.299 nan 4.470 nan 0.000 0.221 232 S C 2.205 176.528 174.600 -0.462 0.000 1.033 232 S CA 3.922 61.940 58.200 -0.303 0.000 1.010 232 S CB -0.205 62.764 63.200 -0.386 0.000 0.891 232 S HN -0.526 7.705 8.310 -0.131 0.000 0.442 233 Y N -0.339 119.725 120.300 -0.393 0.000 2.516 233 Y HA -0.177 nan 4.550 nan 0.000 0.291 233 Y C 1.666 177.190 175.900 -0.626 0.000 1.131 233 Y CA 2.370 60.180 58.100 -0.484 0.000 1.281 233 Y CB -0.787 37.381 38.460 -0.487 0.000 1.013 233 Y HN -0.637 7.515 8.280 -0.214 0.000 0.554 234 A N 0.556 122.963 122.820 -0.687 0.000 2.067 234 A HA -0.219 nan 4.320 nan 0.000 0.219 234 A C 1.787 179.437 177.584 0.109 0.000 1.158 234 A CA 2.685 54.482 52.037 -0.401 0.000 0.661 234 A CB -0.976 17.656 19.000 -0.613 0.000 0.801 234 A HN -0.363 7.217 8.150 -0.832 0.071 0.452 235 L N -0.908 120.366 121.223 0.083 0.000 2.162 235 L HA -0.089 nan 4.340 nan 0.000 0.205 235 L C 1.409 178.311 176.870 0.053 0.000 1.086 235 L CA 2.256 57.177 54.840 0.135 0.000 0.778 235 L CB 0.061 42.155 42.059 0.058 0.000 0.928 235 L HN -0.158 7.919 8.230 -0.054 0.120 0.446 236 L N -1.425 119.782 121.223 -0.026 0.000 2.027 236 L HA -0.427 nan 4.340 nan 0.000 0.206 236 L C 1.529 178.473 176.870 0.123 0.000 1.074 236 L CA 3.856 58.697 54.840 0.002 0.000 0.745 236 L CB -0.448 41.563 42.059 -0.081 0.000 0.898 236 L HN 0.108 8.200 8.230 -0.108 0.074 0.433 237 T N 1.524 116.154 114.554 0.126 0.000 2.643 237 T HA -0.363 nan 4.350 nan 0.000 0.264 237 T C 1.767 176.559 174.700 0.153 0.000 1.045 237 T CA 5.488 67.707 62.100 0.199 0.000 1.155 237 T CB -0.628 68.322 68.868 0.137 0.000 0.863 237 T HN 0.336 8.485 8.240 0.037 0.113 0.420 238 H N 1.622 120.742 119.070 0.083 0.000 2.489 238 H HA -0.215 nan 4.556 nan 0.000 0.295 238 H C 2.478 177.813 175.328 0.012 0.000 1.082 238 H CA 3.792 59.881 56.048 0.068 0.000 1.295 238 H CB -0.032 29.780 29.762 0.084 0.000 1.380 238 H HN -0.285 7.987 8.280 0.267 0.168 0.548 239 L N -1.047 120.222 121.223 0.077 0.000 2.200 239 L HA -0.147 nan 4.340 nan 0.000 0.200 239 L C 1.716 178.530 176.870 -0.093 0.000 1.072 239 L CA 2.545 57.338 54.840 -0.079 0.000 0.787 239 L CB 0.342 42.264 42.059 -0.228 0.000 0.957 239 L HN -0.227 7.812 8.230 0.083 0.240 0.459 240 V N -0.155 119.721 119.914 -0.064 0.000 2.324 240 V HA -0.569 nan 4.120 nan 0.000 0.250 240 V C 1.710 177.756 176.094 -0.079 0.000 1.060 240 V CA 4.482 66.712 62.300 -0.116 0.000 1.042 240 V CB -1.330 30.438 31.823 -0.091 0.000 0.650 240 V HN 0.165 8.352 8.190 -0.006 0.000 0.450 241 A N -1.655 121.169 122.820 0.008 0.000 1.892 241 A HA -0.438 nan 4.320 nan 0.000 0.218 241 A C 1.391 179.006 177.584 0.052 0.000 1.188 241 A CA 3.446 55.494 52.037 0.019 0.000 0.631 241 A CB -0.714 18.297 19.000 0.017 0.000 0.822 241 A HN 0.066 8.242 8.150 0.051 0.004 0.447 242 H N -2.165 116.893 119.070 -0.020 0.000 2.521 242 H HA -0.180 nan 4.556 nan 0.000 0.286 242 H C 1.292 176.633 175.328 0.023 0.000 1.034 242 H CA 2.401 58.464 56.048 0.025 0.000 1.278 242 H CB 0.118 29.910 29.762 0.050 0.000 1.386 242 H HN -0.379 8.011 8.280 0.184 0.000 0.567 243 E N -2.126 118.007 120.200 -0.111 0.000 2.251 243 E HA -0.105 nan 4.350 nan 0.000 0.194 243 E C 1.449 177.958 176.600 -0.152 0.000 0.964 243 E CA 1.250 57.546 56.400 -0.174 0.000 0.868 243 E CB 0.438 30.016 29.700 -0.203 0.000 0.828 243 E HN -0.503 7.651 8.360 -0.073 0.162 0.481 244 C N -3.005 116.215 119.300 -0.132 0.000 2.450 244 C HA -0.044 nan 4.460 nan 0.000 0.279 244 C C 1.258 176.180 174.990 -0.112 0.000 1.335 244 C CA 1.613 60.552 59.018 -0.132 0.000 1.749 244 C CB 0.888 28.543 27.740 -0.141 0.000 1.963 244 C HN -0.147 8.009 8.230 -0.124 0.000 0.501 245 G N -1.611 107.141 108.800 -0.081 0.000 2.316 245 G HA2 -0.287 nan 3.960 nan 0.000 0.203 245 G HA3 -0.287 nan 3.960 nan 0.000 0.203 245 G C -0.392 174.491 174.900 -0.028 0.000 0.999 245 G CA -0.134 44.929 45.100 -0.061 0.000 0.649 245 G HN -0.399 7.855 8.290 -0.060 0.000 0.489 246 L N -0.716 120.484 121.223 -0.038 0.000 2.439 246 L HA 0.082 nan 4.340 nan 0.000 0.269 246 L C -0.096 176.777 176.870 0.004 0.000 1.179 246 L CA -0.258 54.565 54.840 -0.028 0.000 0.828 246 L CB 0.247 42.274 42.059 -0.054 0.000 1.106 246 L HN -0.675 7.435 8.230 -0.055 0.087 0.467 247 E N 0.049 120.253 120.200 0.008 0.000 2.435 247 E HA -0.056 nan 4.350 nan 0.000 0.254 247 E C -0.700 175.902 176.600 0.003 0.000 1.289 247 E CA 0.402 56.813 56.400 0.019 0.000 0.983 247 E CB 1.473 31.188 29.700 0.025 0.000 1.010 247 E HN -0.058 8.302 8.360 0.000 0.000 0.509 248 V N -1.612 118.292 119.914 -0.017 0.000 2.483 248 V HA 0.457 nan 4.120 nan 0.000 0.295 248 V C -0.477 175.616 176.094 -0.001 0.000 1.035 248 V CA -1.063 61.199 62.300 -0.063 0.000 0.896 248 V CB 1.001 32.673 31.823 -0.251 0.000 0.986 248 V HN 0.088 8.277 8.190 -0.003 0.000 0.447 249 G N 4.163 112.983 108.800 0.034 0.000 2.495 249 G HA2 0.423 nan 3.960 nan 0.000 0.219 249 G HA3 0.423 nan 3.960 nan 0.000 0.219 249 G C -2.120 172.834 174.900 0.091 0.000 1.875 249 G CA 0.132 45.275 45.100 0.072 0.000 0.757 249 G HN 0.060 8.373 8.290 0.039 0.000 0.682 250 E N -0.582 119.689 120.200 0.119 0.000 2.407 250 E HA 0.691 nan 4.350 nan 0.000 0.279 250 E C -2.850 173.868 176.600 0.195 0.000 1.012 250 E CA -1.157 55.329 56.400 0.144 0.000 0.800 250 E CB 4.248 33.998 29.700 0.084 0.000 1.276 250 E HN -0.769 7.670 8.360 0.130 0.000 0.452 251 F N 2.724 122.721 119.950 0.078 0.000 2.561 251 F HA 0.694 nan 4.527 nan 0.000 0.313 251 F C -2.750 173.100 175.800 0.084 0.000 1.126 251 F CA -1.459 56.579 58.000 0.063 0.000 0.918 251 F CB 3.732 42.776 39.000 0.072 0.000 1.199 251 F HN 0.772 9.128 8.300 0.263 0.102 0.444 252 I N 6.881 127.109 120.570 -0.570 0.000 2.378 252 I HA 0.445 nan 4.170 nan 0.000 0.291 252 I C -2.305 173.270 176.117 -0.904 0.000 0.992 252 I CA -1.029 59.937 61.300 -0.557 0.000 1.154 252 I CB 2.543 40.359 38.000 -0.306 0.000 1.315 252 I HN 0.812 8.739 8.210 -0.470 0.000 0.448 253 H N 9.121 127.699 119.070 -0.820 0.000 2.551 253 H HA 0.421 nan 4.556 nan 0.000 0.321 253 H C -1.497 173.453 175.328 -0.631 0.000 1.028 253 H CA -2.135 53.444 56.048 -0.782 0.000 1.215 253 H CB 2.942 32.396 29.762 -0.513 0.000 1.414 253 H HN 0.768 8.811 8.280 -0.394 0.000 0.480 254 T N 8.484 122.817 114.554 -0.367 0.000 2.807 254 T HA 0.597 nan 4.350 nan 0.000 0.279 254 T C -1.635 172.785 174.700 -0.466 0.000 0.993 254 T CA -0.362 61.560 62.100 -0.296 0.000 0.970 254 T CB 1.442 70.249 68.868 -0.102 0.000 0.950 254 T HN -0.087 7.949 8.240 -0.340 0.000 0.441 255 F N 3.188 123.072 119.950 -0.110 0.000 2.561 255 F HA 0.733 nan 4.527 nan 0.000 0.321 255 F C -0.295 175.418 175.800 -0.145 0.000 1.065 255 F CA -2.348 55.556 58.000 -0.159 0.000 0.934 255 F CB 2.444 41.433 39.000 -0.018 0.000 1.215 255 F HN 0.737 9.136 8.300 0.165 0.000 0.471 256 G N 0.601 109.453 108.800 0.086 0.000 2.549 256 G HA2 0.005 nan 3.960 nan 0.000 0.219 256 G HA3 0.005 nan 3.960 nan 0.000 0.219 256 G C -1.088 174.122 174.900 0.516 0.000 1.677 256 G CA -0.259 45.103 45.100 0.437 0.000 0.929 256 G HN 0.267 8.485 8.290 -0.121 0.000 0.549 257 D N 3.247 123.839 120.400 0.319 0.000 2.435 257 D HA 0.053 nan 4.640 nan 0.000 0.230 257 D C -1.274 175.202 176.300 0.293 0.000 1.215 257 D CA -0.099 54.049 54.000 0.247 0.000 0.947 257 D CB 0.173 41.063 40.800 0.150 0.000 1.048 257 D HN -0.116 8.410 8.370 0.260 0.000 0.512 258 A N 6.106 129.004 122.820 0.129 0.000 2.276 258 A HA 0.566 nan 4.320 nan 0.000 0.300 258 A C -2.294 175.258 177.584 -0.053 0.000 1.235 258 A CA -0.749 51.192 52.037 -0.159 0.000 0.867 258 A CB 1.221 19.930 19.000 -0.484 0.000 1.137 258 A HN 0.105 8.344 8.150 0.147 0.000 0.527 259 H N 0.373 119.381 119.070 -0.104 0.000 2.954 259 H HA 0.719 nan 4.556 nan 0.000 0.361 259 H C -2.566 172.717 175.328 -0.075 0.000 1.122 259 H CA -2.214 53.758 56.048 -0.127 0.000 1.217 259 H CB 3.124 32.761 29.762 -0.208 0.000 1.776 259 H HN 0.505 8.421 8.280 -0.606 0.000 0.533 260 L N 1.458 122.702 121.223 0.035 0.000 2.334 260 L HA 0.295 nan 4.340 nan 0.000 0.277 260 L C -1.836 175.011 176.870 -0.038 0.000 1.075 260 L CA -1.849 53.052 54.840 0.102 0.000 0.804 260 L CB 2.031 44.188 42.059 0.163 0.000 1.174 260 L HN -0.239 8.027 8.230 0.059 0.000 0.438 261 Y N 3.865 124.110 120.300 -0.092 0.000 2.397 261 Y HA -0.103 nan 4.550 nan 0.000 0.335 261 Y C 1.633 177.334 175.900 -0.330 0.000 1.213 261 Y CA 1.573 59.441 58.100 -0.386 0.000 1.391 261 Y CB 0.446 38.328 38.460 -0.963 0.000 1.293 261 Y HN -0.186 8.307 8.280 0.356 0.000 0.557 262 V N 2.891 122.645 119.914 -0.267 0.000 2.913 262 V HA -0.428 nan 4.120 nan 0.000 0.260 262 V C 1.161 177.250 176.094 -0.009 0.000 1.098 262 V CA 2.943 65.154 62.300 -0.149 0.000 1.121 262 V CB -0.493 31.232 31.823 -0.163 0.000 0.714 262 V HN 0.086 8.016 8.190 -0.433 0.000 0.487 263 N N -0.841 117.860 118.700 0.003 0.000 2.106 263 N HA -0.232 nan 4.740 nan 0.000 0.188 263 N C 1.339 176.919 175.510 0.117 0.000 1.029 263 N CA 3.130 56.215 53.050 0.058 0.000 0.848 263 N CB -0.381 38.169 38.487 0.104 0.000 1.007 263 N HN 0.226 8.613 8.380 0.011 0.000 0.423 264 H N -0.608 118.503 119.070 0.067 0.000 2.562 264 H HA -0.051 nan 4.556 nan 0.000 0.274 264 H C 1.329 176.611 175.328 -0.077 0.000 1.038 264 H CA -0.485 55.536 56.048 -0.044 0.000 1.161 264 H CB -0.798 29.039 29.762 0.125 0.000 1.318 264 H HN -0.444 7.676 8.280 -0.003 0.158 0.617 265 L N -0.312 120.962 121.223 0.084 0.000 2.027 265 L HA -0.429 nan 4.340 nan 0.000 0.206 265 L C 1.433 178.308 176.870 0.008 0.000 1.074 265 L CA 3.300 58.183 54.840 0.071 0.000 0.745 265 L CB -0.370 41.750 42.059 0.101 0.000 0.898 265 L HN -0.479 7.689 8.230 0.083 0.111 0.433 266 D N -1.902 118.490 120.400 -0.013 0.000 2.149 266 D HA -0.228 nan 4.640 nan 0.000 0.201 266 D C 2.469 178.719 176.300 -0.083 0.000 0.972 266 D CA 3.723 57.705 54.000 -0.030 0.000 0.835 266 D CB -0.294 40.498 40.800 -0.014 0.000 0.966 266 D HN -0.315 8.055 8.370 0.000 0.000 0.476 267 Q N -0.627 119.064 119.800 -0.181 0.000 2.079 267 Q HA -0.226 nan 4.340 nan 0.000 0.200 267 Q C 2.606 178.394 176.000 -0.354 0.000 0.974 267 Q CA 2.889 58.486 55.803 -0.344 0.000 0.840 267 Q CB -0.179 28.152 28.738 -0.678 0.000 0.898 267 Q HN -0.084 8.062 8.270 -0.167 0.024 0.430 268 I N -0.007 120.372 120.570 -0.318 0.000 2.252 268 I HA -0.447 nan 4.170 nan 0.000 0.245 268 I C 0.905 177.011 176.117 -0.018 0.000 1.102 268 I CA 2.458 63.724 61.300 -0.056 0.000 1.385 268 I CB 0.053 38.091 38.000 0.063 0.000 1.064 268 I HN -0.141 7.866 8.210 -0.337 0.000 0.414 269 K N -1.285 119.100 120.400 -0.026 0.000 2.113 269 K HA -0.466 nan 4.320 nan 0.000 0.208 269 K C 2.525 179.122 176.600 -0.006 0.000 1.047 269 K CA 3.347 59.627 56.287 -0.012 0.000 0.928 269 K CB -0.689 31.806 32.500 -0.009 0.000 0.716 269 K HN -0.098 8.133 8.250 -0.032 0.000 0.446 270 E N -1.779 118.414 120.200 -0.013 0.000 2.204 270 E HA -0.342 nan 4.350 nan 0.000 0.195 270 E C 1.984 178.599 176.600 0.025 0.000 0.990 270 E CA 2.876 59.280 56.400 0.007 0.000 0.821 270 E CB -0.085 29.613 29.700 -0.002 0.000 0.750 270 E HN -0.063 8.265 8.360 -0.037 0.009 0.477 271 Q N -1.375 118.442 119.800 0.028 0.000 2.204 271 Q HA -0.156 nan 4.340 nan 0.000 0.198 271 Q C 3.092 179.087 176.000 -0.008 0.000 0.946 271 Q CA 2.579 58.405 55.803 0.038 0.000 0.859 271 Q CB 0.291 29.120 28.738 0.152 0.000 0.946 271 Q HN -0.594 7.513 8.270 0.019 0.176 0.474 272 L N -0.458 120.766 121.223 0.003 0.000 2.093 272 L HA -0.300 nan 4.340 nan 0.000 0.208 272 L C 0.956 177.820 176.870 -0.009 0.000 1.085 272 L CA 2.629 57.462 54.840 -0.012 0.000 0.755 272 L CB 0.010 42.058 42.059 -0.017 0.000 0.904 272 L HN -0.369 7.868 8.230 0.012 0.000 0.435 273 S N -3.071 112.632 115.700 0.005 0.000 2.448 273 S HA -0.292 nan 4.470 nan 0.000 0.247 273 S C -0.014 174.610 174.600 0.040 0.000 1.033 273 S CA 2.321 60.536 58.200 0.025 0.000 1.003 273 S CB 0.197 63.422 63.200 0.043 0.000 0.786 273 S HN -0.458 7.781 8.310 0.007 0.076 0.495 274 R N -1.921 118.578 120.500 -0.003 0.000 2.923 274 R HA 0.444 nan 4.340 nan 0.000 0.252 274 R C -0.677 175.614 176.300 -0.016 0.000 1.130 274 R CA -1.975 54.131 56.100 0.011 0.000 1.043 274 R CB 1.827 32.051 30.300 -0.127 0.000 1.205 274 R HN -0.784 7.278 8.270 -0.048 0.180 0.495 275 T N 2.789 117.403 114.554 0.101 0.000 2.799 275 T HA 0.431 nan 4.350 nan 0.000 0.286 275 T C -1.865 172.890 174.700 0.091 0.000 0.973 275 T CA -1.883 60.277 62.100 0.100 0.000 1.035 275 T CB -0.612 68.337 68.868 0.135 0.000 0.932 275 T HN 0.047 8.458 8.240 0.284 0.000 0.469 276 P HA -0.052 nan 4.420 nan 0.000 0.258 276 P C -1.505 175.857 177.300 0.104 0.000 1.187 276 P CA 0.416 63.557 63.100 0.067 0.000 0.767 276 P CB 0.152 31.891 31.700 0.065 0.000 0.770 277 R N 5.019 125.598 120.500 0.131 0.000 2.546 277 R HA 0.387 nan 4.340 nan 0.000 0.266 277 R C -1.451 174.901 176.300 0.087 0.000 1.086 277 R CA -2.835 53.333 56.100 0.112 0.000 1.160 277 R CB -1.112 29.262 30.300 0.124 0.000 1.138 277 R HN -0.201 8.158 8.270 0.147 0.000 0.567 278 P HA -0.085 nan 4.420 nan 0.000 0.265 278 P C -1.153 176.194 177.300 0.077 0.000 1.193 278 P CA 0.205 63.346 63.100 0.068 0.000 0.765 278 P CB 0.057 31.790 31.700 0.054 0.000 0.823 279 A N 4.413 127.280 122.820 0.078 0.000 2.540 279 A HA -0.002 nan 4.320 nan 0.000 0.239 279 A C -0.960 176.673 177.584 0.081 0.000 1.061 279 A CA -1.447 50.638 52.037 0.081 0.000 0.758 279 A CB -0.367 18.678 19.000 0.075 0.000 0.991 279 A HN 0.224 8.419 8.150 0.075 0.000 0.502 280 P HA -0.013 nan 4.420 nan 0.000 0.269 280 P C -0.987 176.327 177.300 0.023 0.000 1.217 280 P CA -0.258 62.875 63.100 0.054 0.000 0.783 280 P CB 0.353 32.058 31.700 0.008 0.000 0.898 281 T N 1.536 116.073 114.554 -0.030 0.000 2.794 281 T HA 0.401 nan 4.350 nan 0.000 0.280 281 T C -1.557 173.030 174.700 -0.188 0.000 0.987 281 T CA 0.212 62.278 62.100 -0.057 0.000 0.993 281 T CB 1.622 70.477 68.868 -0.021 0.000 0.939 281 T HN 0.437 8.564 8.240 -0.027 0.097 0.449 282 L N 4.821 125.876 121.223 -0.279 0.000 2.346 282 L HA 0.686 nan 4.340 nan 0.000 0.274 282 L C -1.911 174.809 176.870 -0.250 0.000 1.007 282 L CA -1.882 52.703 54.840 -0.425 0.000 0.818 282 L CB 2.791 44.322 42.059 -0.881 0.000 1.284 282 L HN 0.082 8.196 8.230 -0.193 0.000 0.424 283 Q N 3.476 123.166 119.800 -0.184 0.000 2.496 283 Q HA 0.355 nan 4.340 nan 0.000 0.286 283 Q C -2.314 173.606 176.000 -0.132 0.000 1.103 283 Q CA -1.487 54.243 55.803 -0.121 0.000 0.813 283 Q CB 3.301 31.993 28.738 -0.077 0.000 1.444 283 Q HN 0.065 8.227 8.270 -0.180 0.000 0.443 284 L N -0.959 120.174 121.223 -0.149 0.000 2.354 284 L HA 0.400 nan 4.340 nan 0.000 0.264 284 L C -0.850 175.969 176.870 -0.085 0.000 1.008 284 L CA -1.616 53.132 54.840 -0.154 0.000 0.819 284 L CB 3.762 45.552 42.059 -0.447 0.000 1.339 284 L HN -0.023 8.125 8.230 -0.138 0.000 0.420 285 N N 2.281 120.986 118.700 0.008 0.000 2.427 285 N HA 0.045 nan 4.740 nan 0.000 0.269 285 N C -1.264 174.288 175.510 0.070 0.000 1.235 285 N CA -1.130 51.886 53.050 -0.056 0.000 0.934 285 N CB 1.387 39.725 38.487 -0.247 0.000 1.121 285 N HN 0.222 8.662 8.380 0.099 0.000 0.480 286 P HA 0.185 nan 4.420 nan 0.000 0.234 286 P C -0.934 176.235 177.300 -0.219 0.000 1.175 286 P CA 1.436 64.592 63.100 0.092 0.000 0.801 286 P CB 0.410 32.153 31.700 0.071 0.000 0.891 287 D N -0.852 119.435 120.400 -0.188 0.000 2.097 287 D HA -0.139 nan 4.640 nan 0.000 0.197 287 D C 0.317 176.424 176.300 -0.323 0.000 0.984 287 D CA 1.723 55.582 54.000 -0.235 0.000 0.826 287 D CB -0.138 40.592 40.800 -0.117 0.000 0.973 287 D HN -0.321 8.068 8.370 -0.122 -0.092 0.460 288 K N -1.780 118.480 120.400 -0.234 0.000 2.202 288 K HA -0.012 nan 4.320 nan 0.000 0.264 288 K C -0.552 176.010 176.600 -0.064 0.000 1.010 288 K CA 0.456 56.651 56.287 -0.154 0.000 0.940 288 K CB 0.844 33.164 32.500 -0.300 0.000 0.983 288 K HN -0.230 8.229 8.250 -0.218 -0.340 0.475 289 H N -1.216 117.920 119.070 0.110 0.000 3.412 289 H HA 0.037 nan 4.556 nan 0.000 0.233 289 H C -1.146 174.185 175.328 0.005 0.000 0.953 289 H CA 0.786 56.825 56.048 -0.014 0.000 1.049 289 H CB 2.140 31.867 29.762 -0.059 0.000 1.406 289 H HN 0.244 8.631 8.280 0.180 0.000 0.557 290 D N 0.248 120.774 120.400 0.210 0.000 2.338 290 D HA 0.009 nan 4.640 nan 0.000 0.255 290 D C 1.299 177.671 176.300 0.119 0.000 1.237 290 D CA -0.743 53.335 54.000 0.130 0.000 0.883 290 D CB 0.050 40.951 40.800 0.168 0.000 1.087 290 D HN -0.386 8.121 8.370 0.229 0.000 0.485 291 I N 0.659 121.116 120.570 -0.188 0.000 2.394 291 I HA -0.241 nan 4.170 nan 0.000 0.251 291 I C -0.224 175.818 176.117 -0.125 0.000 1.136 291 I CA 2.271 63.357 61.300 -0.357 0.000 1.425 291 I CB -0.136 37.449 38.000 -0.691 0.000 1.079 291 I HN -0.067 8.120 8.210 -0.294 -0.154 0.425 292 F N -3.415 116.610 119.950 0.125 0.000 2.583 292 F HA -0.186 nan 4.527 nan 0.000 0.297 292 F C 0.376 176.285 175.800 0.182 0.000 1.131 292 F CA 1.478 59.571 58.000 0.155 0.000 1.467 292 F CB -0.667 38.389 39.000 0.093 0.000 1.097 292 F HN -0.756 7.460 8.300 -0.365 -0.135 0.586 293 D N 0.078 120.698 120.400 0.366 0.000 2.540 293 D HA 0.076 nan 4.640 nan 0.000 0.251 293 D C -1.728 174.805 176.300 0.388 0.000 1.159 293 D CA -0.331 53.837 54.000 0.279 0.000 0.974 293 D CB -0.557 40.354 40.800 0.184 0.000 0.996 293 D HN -0.675 7.906 8.370 0.365 0.008 0.512 294 F N 1.079 121.104 119.950 0.123 0.000 2.496 294 F HA 0.078 nan 4.527 nan 0.000 0.341 294 F C -1.273 174.591 175.800 0.106 0.000 1.134 294 F CA -0.990 57.063 58.000 0.089 0.000 0.968 294 F CB 3.111 42.150 39.000 0.064 0.000 1.205 294 F HN -0.540 8.040 8.300 0.467 0.000 0.436 295 D N 5.213 125.623 120.400 0.017 0.000 2.313 295 D HA 0.106 nan 4.640 nan 0.000 0.247 295 D C 1.458 177.789 176.300 0.051 0.000 1.094 295 D CA -0.676 53.376 54.000 0.087 0.000 0.925 295 D CB 2.327 43.158 40.800 0.052 0.000 1.188 295 D HN -0.294 8.167 8.370 -0.139 -0.175 0.430 296 M N 2.980 122.632 119.600 0.087 0.000 2.153 296 M HA -0.407 nan 4.480 nan 0.000 0.253 296 M C 1.241 177.539 176.300 -0.003 0.000 1.081 296 M CA 3.328 58.651 55.300 0.038 0.000 1.076 296 M CB 0.065 32.711 32.600 0.075 0.000 1.350 296 M HN 0.639 9.012 8.290 0.139 0.000 0.401 297 K N -3.231 117.164 120.400 -0.007 0.000 2.280 297 K HA -0.319 nan 4.320 nan 0.000 0.202 297 K C 1.823 178.386 176.600 -0.062 0.000 1.047 297 K CA 2.499 58.765 56.287 -0.034 0.000 0.942 297 K CB -0.796 31.681 32.500 -0.038 0.000 0.739 297 K HN -0.129 8.085 8.250 0.011 0.043 0.457 298 D N -1.973 118.369 120.400 -0.098 0.000 2.317 298 D HA -0.041 nan 4.640 nan 0.000 0.211 298 D C -0.676 175.632 176.300 0.013 0.000 0.966 298 D CA 1.908 55.803 54.000 -0.175 0.000 0.876 298 D CB 0.626 41.034 40.800 -0.654 0.000 0.927 298 D HN -0.008 8.132 8.370 -0.083 0.181 0.519 299 I N -1.143 119.469 120.570 0.069 0.000 2.412 299 I HA 0.204 nan 4.170 nan 0.000 0.296 299 I C -1.930 174.186 176.117 -0.002 0.000 0.987 299 I CA -0.408 60.921 61.300 0.049 0.000 1.180 299 I CB 1.134 39.129 38.000 -0.008 0.000 1.340 299 I HN -0.969 7.219 8.210 0.028 0.039 0.455 300 K N 4.443 124.839 120.400 -0.007 0.000 2.400 300 K HA 0.305 nan 4.320 nan 0.000 0.246 300 K C -1.598 174.992 176.600 -0.016 0.000 0.995 300 K CA -2.032 54.260 56.287 0.007 0.000 0.840 300 K CB 3.893 36.373 32.500 -0.033 0.000 1.293 300 K HN -0.106 8.117 8.250 -0.046 0.000 0.445 301 L N 2.294 123.498 121.223 -0.031 0.000 2.442 301 L HA 0.421 nan 4.340 nan 0.000 0.261 301 L C -1.588 175.220 176.870 -0.104 0.000 1.000 301 L CA -0.813 53.922 54.840 -0.175 0.000 0.882 301 L CB 1.340 43.235 42.059 -0.273 0.000 1.207 301 L HN 0.271 8.508 8.230 0.012 0.000 0.443 302 L N 6.120 127.280 121.223 -0.105 0.000 2.342 302 L HA 0.153 nan 4.340 nan 0.000 0.285 302 L C -0.760 176.097 176.870 -0.022 0.000 1.095 302 L CA -0.679 54.132 54.840 -0.049 0.000 0.843 302 L CB -1.235 40.796 42.059 -0.046 0.000 1.201 302 L HN 1.025 9.088 8.230 -0.148 0.078 0.445 303 N N 2.054 120.760 118.700 0.010 0.000 2.585 303 N HA -0.521 nan 4.740 nan 0.000 0.304 303 N C -1.833 173.731 175.510 0.090 0.000 1.325 303 N CA 0.926 54.000 53.050 0.040 0.000 0.678 303 N CB -0.824 37.675 38.487 0.020 0.000 1.015 303 N HN 0.272 8.655 8.380 0.005 0.000 0.518 304 Y N 4.658 124.924 120.300 -0.057 0.000 2.376 304 Y HA 0.118 nan 4.550 nan 0.000 0.340 304 Y C -1.928 173.957 175.900 -0.025 0.000 0.965 304 Y CA -1.058 57.009 58.100 -0.055 0.000 1.078 304 Y CB 2.374 40.773 38.460 -0.102 0.000 1.193 304 Y HN -0.007 8.357 8.280 0.140 0.000 0.452 305 D N 6.204 126.372 120.400 -0.386 0.000 2.470 305 D HA 0.241 nan 4.640 nan 0.000 0.233 305 D C -2.977 173.088 176.300 -0.391 0.000 1.372 305 D CA -3.132 50.629 54.000 -0.398 0.000 0.994 305 D CB 1.932 42.636 40.800 -0.161 0.000 1.377 305 D HN -0.123 8.097 8.370 -0.249 0.000 0.586 306 P HA 0.269 nan 4.420 nan 0.000 0.328 306 P C -0.900 176.469 177.300 0.116 0.000 1.305 306 P CA -0.540 62.452 63.100 -0.179 0.000 0.745 306 P CB 1.540 33.104 31.700 -0.225 0.000 1.462 307 Y N -0.736 119.516 120.300 -0.079 0.000 2.576 307 Y HA 0.041 nan 4.550 nan 0.000 0.406 307 Y C -1.141 174.736 175.900 -0.038 0.000 1.381 307 Y CA -1.525 56.550 58.100 -0.040 0.000 1.763 307 Y CB -2.012 36.450 38.460 0.004 0.000 1.736 307 Y HN -0.435 8.082 8.280 0.248 -0.088 0.634 308 P HA -0.238 nan 4.420 nan 0.000 0.268 308 P C -1.267 176.116 177.300 0.137 0.000 1.122 308 P CA 0.631 63.816 63.100 0.142 0.000 0.747 308 P CB 0.309 32.119 31.700 0.184 0.000 0.711 309 A N 1.990 124.874 122.820 0.108 0.000 2.336 309 A HA 0.505 nan 4.320 nan 0.000 0.291 309 A C -1.037 176.638 177.584 0.153 0.000 1.266 309 A CA -0.697 51.410 52.037 0.117 0.000 0.891 309 A CB 1.976 21.034 19.000 0.096 0.000 1.366 309 A HN 0.031 8.235 8.150 0.090 0.000 0.507 310 I N -2.634 118.056 120.570 0.200 0.000 2.894 310 I HA 0.125 nan 4.170 nan 0.000 0.302 310 I C -1.458 174.793 176.117 0.224 0.000 1.188 310 I CA -0.564 60.872 61.300 0.227 0.000 1.014 310 I CB 4.089 42.297 38.000 0.347 0.000 1.242 310 I HN 0.188 8.518 8.210 0.199 0.000 0.430 311 K N 3.872 124.357 120.400 0.143 0.000 2.285 311 K HA 0.177 nan 4.320 nan 0.000 0.286 311 K C -1.458 175.210 176.600 0.113 0.000 1.072 311 K CA -0.206 56.155 56.287 0.123 0.000 0.913 311 K CB 0.135 32.682 32.500 0.078 0.000 1.067 311 K HN 0.249 8.561 8.250 0.102 0.000 0.479 312 A N 5.730 128.660 122.820 0.184 0.000 2.312 312 A HA 0.319 nan 4.320 nan 0.000 0.326 312 A C -2.202 175.458 177.584 0.127 0.000 1.172 312 A CA -2.122 49.977 52.037 0.104 0.000 0.821 312 A CB -0.314 18.715 19.000 0.050 0.000 1.166 312 A HN 0.196 8.484 8.150 0.230 0.000 0.493 313 P HA -0.001 nan 4.420 nan 0.000 0.272 313 P C -0.523 176.855 177.300 0.129 0.000 1.240 313 P CA -0.664 62.508 63.100 0.119 0.000 0.791 313 P CB 0.621 32.382 31.700 0.101 0.000 0.978 314 V N -4.923 115.064 119.914 0.121 0.000 3.064 314 V HA -0.299 nan 4.120 nan 0.000 0.276 314 V C 0.377 176.566 176.094 0.158 0.000 1.021 314 V CA -0.139 62.240 62.300 0.131 0.000 1.188 314 V CB -1.828 30.094 31.823 0.164 0.000 0.777 314 V HN 0.183 8.440 8.190 0.111 0.000 0.433 315 A N 6.972 129.820 122.820 0.047 0.000 2.791 315 A HA 0.044 nan 4.320 nan 0.000 0.212 315 A C -1.204 176.403 177.584 0.039 0.000 1.976 315 A CA 0.769 52.756 52.037 -0.084 0.000 0.920 315 A CB 0.577 19.499 19.000 -0.131 0.000 1.800 315 A HN -0.218 7.956 8.150 0.040 0.000 0.773 316 V N 0.000 119.915 119.914 0.001 0.000 2.409 316 V HA 0.000 nan 4.120 nan 0.000 0.244 316 V CA 0.000 62.329 62.300 0.049 0.000 1.235 316 V CB 0.000 31.857 31.823 0.056 0.000 1.184 316 V HN 0.000 8.175 8.190 -0.026 0.000 0.556