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 3ikh_1_C DATA FIRST_RESID -1 DATA SEQUENCE LXXRVYVTGN ITVDETWSIP DIPKKGASIH GVKVSQDIGG KGANQAIILS DATA SEQUENCE RCGIETRLIA ATGNDSNGAW IRQQIKNEPL XLLPDGHFNQ HSDTSIILNS DATA SEQUENCE ADGDNAIITT TAAADTFSLD EXIPHXADAV AGDILLQQGN FSLDKTRALF DATA SEQUENCE QYARSRGXTT VFNPSPVNPD FCHLWPLIDI AVVNESEAEL LQPYGVKTLV DATA SEQUENCE ITQGAAGAWL VQEGQRQFCP AVPAEALDTT GAGDTFLAVX LASALLRGVA DATA SEQUENCE PDALALAHAS RAAAITVSRR GTLSAFPGSR ELAALLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.884 176.870 0.023 0.000 1.165 -1 L CA 0.000 54.860 54.840 0.033 0.000 0.813 -1 L CB 0.000 42.076 42.059 0.029 0.000 0.961 3 V N 4.376 124.234 119.914 -0.094 0.000 2.384 3 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 3 V C -1.040 174.977 176.094 -0.129 0.000 1.020 3 V CA -0.470 61.820 62.300 -0.016 0.000 0.850 3 V CB 1.331 33.152 31.823 -0.003 0.000 0.987 3 V HN 0.564 nan 8.190 nan 0.000 0.436 4 Y N 3.295 123.627 120.300 0.053 0.000 2.331 4 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 4 Y C 0.063 175.994 175.900 0.051 0.000 0.992 4 Y CA -0.788 57.346 58.100 0.057 0.000 1.121 4 Y CB 1.975 40.477 38.460 0.070 0.000 1.184 4 Y HN 0.360 nan 8.280 nan 0.000 0.469 5 V N 2.989 122.995 119.914 0.153 0.000 2.378 5 V HA 0.351 4.471 4.120 -0.000 0.000 0.288 5 V C -0.322 175.838 176.094 0.110 0.000 1.016 5 V CA -0.900 61.463 62.300 0.105 0.000 0.840 5 V CB 1.541 33.398 31.823 0.056 0.000 0.994 5 V HN 0.838 nan 8.190 nan 0.000 0.431 6 T N 1.572 116.187 114.554 0.101 0.000 2.821 6 T HA 0.840 5.190 4.350 -0.000 0.000 0.307 6 T C 0.250 175.029 174.700 0.132 0.000 1.034 6 T CA 0.095 62.284 62.100 0.149 0.000 0.953 6 T CB 1.389 70.339 68.868 0.137 0.000 0.968 6 T HN 0.995 nan 8.240 nan 0.000 0.462 7 G N 3.317 112.182 108.800 0.108 0.000 2.726 7 G HA2 0.565 4.525 3.960 -0.000 0.000 0.198 7 G HA3 0.565 4.525 3.960 -0.000 0.000 0.198 7 G C -1.374 173.530 174.900 0.007 0.000 1.195 7 G CA -0.733 44.278 45.100 -0.150 0.000 0.951 7 G HN 0.919 nan 8.290 nan 0.000 0.532 8 N N -0.718 117.953 118.700 -0.048 0.000 2.531 8 N HA 0.760 5.500 4.740 -0.000 0.000 0.290 8 N C -1.223 174.306 175.510 0.032 0.000 1.257 8 N CA -0.842 52.226 53.050 0.030 0.000 0.863 8 N CB 2.477 40.967 38.487 0.005 0.000 1.320 8 N HN 0.772 nan 8.380 nan 0.000 0.538 9 I N -0.582 120.011 120.570 0.039 0.000 2.644 9 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 9 I C -0.963 175.160 176.117 0.010 0.000 1.180 9 I CA -0.105 61.206 61.300 0.019 0.000 1.040 9 I CB 1.815 39.826 38.000 0.019 0.000 1.255 9 I HN 0.985 nan 8.210 nan 0.000 0.422 10 T N 3.259 117.807 114.554 -0.011 0.000 2.669 10 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 10 T C -1.229 173.440 174.700 -0.052 0.000 1.019 10 T CA -0.737 61.359 62.100 -0.007 0.000 1.039 10 T CB 1.735 70.612 68.868 0.015 0.000 1.374 10 T HN 0.257 nan 8.240 nan 0.000 0.523 11 V N 1.903 121.814 119.914 -0.005 0.000 2.407 11 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 11 V C -1.130 175.001 176.094 0.063 0.000 1.018 11 V CA -0.745 61.560 62.300 0.009 0.000 0.842 11 V CB 1.353 33.264 31.823 0.146 0.000 0.996 11 V HN 0.883 nan 8.190 nan 0.000 0.426 12 D N 3.909 124.338 120.400 0.049 0.000 2.225 12 D HA 0.417 5.057 4.640 -0.000 0.000 0.248 12 D C -0.045 176.328 176.300 0.121 0.000 1.096 12 D CA -0.108 53.937 54.000 0.074 0.000 0.863 12 D CB 1.554 42.380 40.800 0.043 0.000 1.156 12 D HN 0.534 nan 8.370 nan 0.000 0.450 13 E N 0.940 121.237 120.200 0.160 0.000 2.165 13 E HA 0.322 4.672 4.350 -0.000 0.000 0.266 13 E C -0.651 176.113 176.600 0.275 0.000 0.889 13 E CA -0.645 55.882 56.400 0.212 0.000 0.756 13 E CB 1.742 31.631 29.700 0.316 0.000 1.131 13 E HN 0.202 nan 8.360 nan 0.000 0.411 14 T N 2.763 117.428 114.554 0.185 0.000 2.767 14 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 14 T C -0.955 173.868 174.700 0.204 0.000 0.973 14 T CA -0.544 61.677 62.100 0.201 0.000 0.996 14 T CB 0.353 69.277 68.868 0.095 0.000 0.927 14 T HN 0.252 nan 8.240 nan 0.000 0.456 15 W N 1.921 123.214 121.300 -0.011 0.000 2.475 15 W HA 0.550 5.210 4.660 -0.000 0.000 0.317 15 W C 0.406 176.912 176.519 -0.023 0.000 1.046 15 W CA -0.818 56.512 57.345 -0.025 0.000 1.215 15 W CB 1.380 30.821 29.460 -0.032 0.000 1.335 15 W HN 0.462 nan 8.180 nan 0.000 0.471 16 S N 5.205 120.989 115.700 0.139 0.000 2.430 16 S HA 0.703 5.173 4.470 -0.000 0.000 0.289 16 S C -0.458 174.201 174.600 0.099 0.000 1.143 16 S CA -0.520 57.734 58.200 0.091 0.000 1.067 16 S CB -0.562 62.661 63.200 0.037 0.000 0.964 16 S HN 0.377 nan 8.310 nan 0.000 0.485 17 I N 2.523 123.151 120.570 0.097 0.000 2.892 17 I HA 0.578 4.748 4.170 -0.000 0.000 0.306 17 I C -2.486 173.672 176.117 0.068 0.000 1.078 17 I CA -2.949 58.403 61.300 0.087 0.000 1.032 17 I CB 1.798 39.849 38.000 0.084 0.000 1.229 17 I HN 0.262 nan 8.210 nan 0.000 0.435 18 P HA -0.028 nan 4.420 nan 0.000 0.216 18 P C -0.548 176.778 177.300 0.043 0.000 1.153 18 P CA 1.376 64.510 63.100 0.056 0.000 0.848 18 P CB 0.111 31.848 31.700 0.060 0.000 0.787 19 D N -2.902 117.522 120.400 0.040 0.000 2.728 19 D HA 0.132 4.772 4.640 -0.000 0.000 0.249 19 D C -0.931 175.382 176.300 0.022 0.000 1.225 19 D CA -0.773 53.244 54.000 0.028 0.000 0.748 19 D CB 0.610 41.425 40.800 0.024 0.000 1.326 19 D HN -0.097 nan 8.370 nan 0.000 0.426 20 I N 0.275 120.852 120.570 0.012 0.000 2.821 20 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 20 I C -1.857 174.260 176.117 -0.000 0.000 1.210 20 I CA -0.944 60.356 61.300 -0.000 0.000 1.430 20 I CB -0.100 37.897 38.000 -0.006 0.000 1.356 20 I HN 0.146 nan 8.210 nan 0.000 0.563 21 P HA 0.117 nan 4.420 nan 0.000 0.269 21 P C -0.714 176.581 177.300 -0.008 0.000 1.209 21 P CA -0.185 62.912 63.100 -0.004 0.000 0.776 21 P CB 0.854 32.548 31.700 -0.010 0.000 0.876 22 K N 1.731 122.130 120.400 -0.002 0.000 2.098 22 K HA 0.192 4.512 4.320 -0.000 0.000 0.257 22 K C 0.425 177.022 176.600 -0.006 0.000 0.999 22 K CA -0.795 55.490 56.287 -0.004 0.000 0.924 22 K CB 0.765 33.266 32.500 0.001 0.000 1.028 22 K HN 0.429 nan 8.250 nan 0.000 0.466 23 K N 0.245 120.640 120.400 -0.008 0.000 2.453 23 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 23 K C 0.592 177.189 176.600 -0.005 0.000 1.045 23 K CA 1.264 57.545 56.287 -0.009 0.000 1.059 23 K CB -0.208 32.287 32.500 -0.008 0.000 0.901 23 K HN 0.786 nan 8.250 nan 0.000 0.475 24 G N 1.891 110.688 108.800 -0.005 0.000 2.175 24 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 24 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 24 G C -0.095 174.806 174.900 0.002 0.000 0.982 24 G CA 0.043 45.142 45.100 -0.002 0.000 0.641 24 G HN 0.881 nan 8.290 nan 0.000 0.527 25 A N -0.207 122.615 122.820 0.002 0.000 2.325 25 A HA 0.858 5.178 4.320 -0.000 0.000 0.333 25 A C 0.221 177.812 177.584 0.012 0.000 1.155 25 A CA 0.318 52.360 52.037 0.009 0.000 0.814 25 A CB 1.406 20.412 19.000 0.010 0.000 1.206 25 A HN 0.935 nan 8.150 nan 0.000 0.482 26 S N 1.222 116.935 115.700 0.022 0.000 2.474 26 S HA 0.580 5.050 4.470 -0.000 0.000 0.321 26 S C -0.147 174.483 174.600 0.051 0.000 1.080 26 S CA -0.385 57.834 58.200 0.032 0.000 1.106 26 S CB 0.297 63.518 63.200 0.035 0.000 0.984 26 S HN 0.699 nan 8.310 nan 0.000 0.464 27 I N 0.216 120.822 120.570 0.060 0.000 2.910 27 I HA 0.675 4.845 4.170 -0.000 0.000 0.310 27 I C -0.350 175.850 176.117 0.139 0.000 1.043 27 I CA -1.067 60.287 61.300 0.091 0.000 1.053 27 I CB 1.394 39.437 38.000 0.072 0.000 1.242 27 I HN 0.522 nan 8.210 nan 0.000 0.452 28 H N 1.114 120.222 119.070 0.064 0.000 2.511 28 H HA 0.795 5.351 4.556 -0.000 0.000 0.346 28 H C -0.248 175.146 175.328 0.109 0.000 1.128 28 H CA 0.397 56.492 56.048 0.078 0.000 1.342 28 H CB 1.549 31.341 29.762 0.050 0.000 1.470 28 H HN 0.970 nan 8.280 nan 0.000 0.546 29 G N 1.481 109.974 108.800 -0.512 0.000 2.695 29 G HA2 0.526 4.486 3.960 -0.000 0.000 0.290 29 G HA3 0.526 4.486 3.960 -0.000 0.000 0.290 29 G C -1.842 172.802 174.900 -0.427 0.000 1.410 29 G CA -0.626 44.345 45.100 -0.214 0.000 0.844 29 G HN 0.638 nan 8.290 nan 0.000 0.478 30 V N 0.591 120.377 119.914 -0.215 0.000 2.623 30 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 30 V C -0.250 175.648 176.094 -0.326 0.000 1.054 30 V CA -1.032 61.116 62.300 -0.254 0.000 0.882 30 V CB 1.915 33.672 31.823 -0.111 0.000 1.002 30 V HN 0.683 nan 8.190 nan 0.000 0.424 31 K N 2.697 122.794 120.400 -0.505 0.000 2.349 31 K HA 0.316 4.636 4.320 -0.000 0.000 0.289 31 K C 0.513 176.943 176.600 -0.283 0.000 1.064 31 K CA -0.155 55.782 56.287 -0.584 0.000 0.947 31 K CB 1.507 33.609 32.500 -0.663 0.000 1.007 31 K HN 0.534 nan 8.250 nan 0.000 0.478 32 V N 1.466 121.268 119.914 -0.186 0.000 2.685 32 V HA -0.068 4.052 4.120 -0.000 0.000 0.244 32 V C 0.483 176.536 176.094 -0.069 0.000 1.054 32 V CA 0.949 63.193 62.300 -0.093 0.000 1.076 32 V CB 0.219 32.018 31.823 -0.040 0.000 0.725 32 V HN 0.933 nan 8.190 nan 0.000 0.467 33 S N -1.148 114.519 115.700 -0.056 0.000 2.615 33 S HA 0.590 5.060 4.470 -0.000 0.000 0.268 33 S C -1.587 173.029 174.600 0.027 0.000 1.146 33 S CA -0.930 57.260 58.200 -0.015 0.000 0.818 33 S CB 2.207 65.409 63.200 0.004 0.000 1.111 33 S HN 0.239 nan 8.310 nan 0.000 0.465 34 Q N 0.215 120.061 119.800 0.077 0.000 2.331 34 Q HA 0.745 5.085 4.340 -0.000 0.000 0.272 34 Q C -1.910 174.251 176.000 0.269 0.000 1.062 34 Q CA -0.695 55.212 55.803 0.173 0.000 0.806 34 Q CB 2.301 31.153 28.738 0.189 0.000 1.312 34 Q HN 0.726 nan 8.270 nan 0.000 0.431 35 D N 0.690 121.221 120.400 0.219 0.000 2.639 35 D HA 0.347 4.987 4.640 -0.000 0.000 0.271 35 D C -1.211 174.992 176.300 -0.160 0.000 1.254 35 D CA -0.583 53.471 54.000 0.089 0.000 0.810 35 D CB 1.691 42.487 40.800 -0.006 0.000 1.351 35 D HN 0.300 nan 8.370 nan 0.000 0.427 36 I N 1.361 121.720 120.570 -0.352 0.000 2.529 36 I HA 0.579 4.748 4.170 -0.000 0.000 0.284 36 I C 1.293 177.300 176.117 -0.183 0.000 1.082 36 I CA 0.235 61.303 61.300 -0.387 0.000 1.406 36 I CB 0.222 37.954 38.000 -0.447 0.000 1.405 36 I HN 0.509 nan 8.210 nan 0.000 0.548 37 G N 2.827 111.563 108.800 -0.107 0.000 2.871 37 G HA2 0.731 4.691 3.960 -0.000 0.000 0.282 37 G HA3 0.731 4.691 3.960 -0.000 0.000 0.282 37 G C -0.573 174.337 174.900 0.016 0.000 1.212 37 G CA -0.214 44.880 45.100 -0.011 0.000 0.812 37 G HN 1.046 nan 8.290 nan 0.000 0.547 38 G N -0.794 108.032 108.800 0.042 0.000 3.055 38 G HA2 0.144 4.104 3.960 -0.000 0.000 0.685 38 G HA3 0.144 4.104 3.960 -0.000 0.000 0.685 38 G C 0.392 175.313 174.900 0.036 0.000 1.212 38 G CA 0.352 45.469 45.100 0.029 0.000 0.822 38 G HN 0.618 nan 8.290 nan 0.000 0.610 39 K N 1.166 121.574 120.400 0.013 0.000 2.074 39 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 39 K C 2.731 179.325 176.600 -0.011 0.000 1.048 39 K CA 2.145 58.432 56.287 0.001 0.000 0.926 39 K CB -0.642 31.843 32.500 -0.026 0.000 0.713 39 K HN 0.830 nan 8.250 nan 0.000 0.444 40 G N 1.085 109.870 108.800 -0.025 0.000 2.414 40 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 40 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 40 G C 1.754 176.659 174.900 0.008 0.000 1.188 40 G CA 1.256 46.346 45.100 -0.017 0.000 0.783 40 G HN 0.387 nan 8.290 nan 0.000 0.537 41 A N 1.280 124.113 122.820 0.021 0.000 1.902 41 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 41 A C 2.295 179.909 177.584 0.048 0.000 1.181 41 A CA 2.021 54.077 52.037 0.032 0.000 0.623 41 A CB -0.500 18.516 19.000 0.027 0.000 0.818 41 A HN 0.353 nan 8.150 nan 0.000 0.443 42 N N 0.098 118.842 118.700 0.073 0.000 2.069 42 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 42 N C 1.910 177.353 175.510 -0.112 0.000 1.031 42 N CA 1.824 54.918 53.050 0.073 0.000 0.852 42 N CB -0.541 38.013 38.487 0.111 0.000 1.018 42 N HN 0.698 nan 8.380 nan 0.000 0.423 43 Q N 0.183 119.938 119.800 -0.076 0.000 2.083 43 Q HA 0.099 4.439 4.340 -0.000 0.000 0.198 43 Q C 2.116 178.076 176.000 -0.066 0.000 0.969 43 Q CA 1.299 57.048 55.803 -0.090 0.000 0.838 43 Q CB -0.127 28.585 28.738 -0.043 0.000 0.900 43 Q HN 0.386 nan 8.270 nan 0.000 0.436 44 A N 1.136 123.938 122.820 -0.031 0.000 1.877 44 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 44 A C 2.067 179.634 177.584 -0.029 0.000 1.186 44 A CA 1.093 53.117 52.037 -0.022 0.000 0.620 44 A CB -0.632 18.366 19.000 -0.003 0.000 0.822 44 A HN 0.280 nan 8.150 nan 0.000 0.443 45 I N -0.225 120.335 120.570 -0.016 0.000 2.179 45 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 45 I C 2.303 178.403 176.117 -0.028 0.000 1.088 45 I CA 1.404 62.706 61.300 0.002 0.000 1.357 45 I CB -0.295 37.745 38.000 0.067 0.000 1.051 45 I HN 0.323 nan 8.210 nan 0.000 0.409 46 I N 0.265 120.777 120.570 -0.095 0.000 2.252 46 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 46 I C 2.476 178.536 176.117 -0.093 0.000 1.102 46 I CA 1.330 62.551 61.300 -0.133 0.000 1.385 46 I CB -0.311 37.524 38.000 -0.274 0.000 1.064 46 I HN 0.207 nan 8.210 nan 0.000 0.414 47 L N 0.630 121.803 121.223 -0.083 0.000 2.012 47 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 47 L C 2.905 179.744 176.870 -0.053 0.000 1.073 47 L CA 2.023 56.825 54.840 -0.064 0.000 0.748 47 L CB -0.669 41.360 42.059 -0.050 0.000 0.891 47 L HN 0.391 nan 8.230 nan 0.000 0.431 48 S N -0.229 115.444 115.700 -0.044 0.000 2.382 48 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 48 S C 2.049 176.630 174.600 -0.031 0.000 1.027 48 S CA 0.936 59.114 58.200 -0.036 0.000 0.991 48 S CB -0.468 62.715 63.200 -0.029 0.000 0.823 48 S HN 0.363 nan 8.310 nan 0.000 0.469 49 R N -0.114 120.369 120.500 -0.029 0.000 2.189 49 R HA 0.082 4.422 4.340 -0.000 0.000 0.223 49 R C 1.887 178.165 176.300 -0.036 0.000 1.092 49 R CA 1.228 57.314 56.100 -0.023 0.000 0.989 49 R CB -0.682 29.612 30.300 -0.011 0.000 0.876 49 R HN 0.479 nan 8.270 nan 0.000 0.457 50 C N -0.544 118.726 119.300 -0.050 0.000 2.562 50 C HA 0.208 4.668 4.460 -0.000 0.000 0.266 50 C C 1.536 176.495 174.990 -0.052 0.000 1.382 50 C CA 0.599 59.580 59.018 -0.061 0.000 1.742 50 C CB -0.500 27.195 27.740 -0.075 0.000 1.812 50 C HN 0.804 nan 8.230 nan 0.000 0.559 51 G N 0.421 109.195 108.800 -0.042 0.000 2.144 51 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 51 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 51 G C -0.139 174.740 174.900 -0.035 0.000 0.988 51 G CA -0.445 44.633 45.100 -0.036 0.000 0.659 51 G HN 0.366 nan 8.290 nan 0.000 0.522 52 I N 1.509 122.056 120.570 -0.039 0.000 2.371 52 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 52 I C 0.870 176.960 176.117 -0.046 0.000 1.028 52 I CA -0.845 60.432 61.300 -0.039 0.000 1.345 52 I CB 1.229 39.206 38.000 -0.039 0.000 1.407 52 I HN 0.270 nan 8.210 nan 0.000 0.501 53 E N 5.025 125.196 120.200 -0.049 0.000 2.292 53 E HA 0.121 4.471 4.350 -0.000 0.000 0.265 53 E C -0.856 175.680 176.600 -0.106 0.000 1.093 53 E CA 0.268 56.628 56.400 -0.067 0.000 0.922 53 E CB 0.464 30.127 29.700 -0.062 0.000 1.001 53 E HN 0.563 nan 8.360 nan 0.000 0.444 54 T N 5.241 119.730 114.554 -0.108 0.000 2.876 54 T HA 0.482 4.832 4.350 -0.000 0.000 0.289 54 T C -0.506 174.106 174.700 -0.146 0.000 1.014 54 T CA -0.817 61.203 62.100 -0.133 0.000 0.986 54 T CB 1.280 70.103 68.868 -0.076 0.000 1.021 54 T HN 0.374 nan 8.240 nan 0.000 0.458 55 R N 1.653 122.033 120.500 -0.200 0.000 2.476 55 R HA 0.524 4.864 4.340 -0.000 0.000 0.305 55 R C -1.367 174.916 176.300 -0.029 0.000 0.965 55 R CA -0.964 55.058 56.100 -0.130 0.000 0.867 55 R CB 1.823 31.997 30.300 -0.210 0.000 1.176 55 R HN 0.357 nan 8.270 nan 0.000 0.447 56 L N 4.834 126.061 121.223 0.008 0.000 2.264 56 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 56 L C -0.820 176.096 176.870 0.077 0.000 1.044 56 L CA -0.123 54.745 54.840 0.046 0.000 0.807 56 L CB 0.981 43.060 42.059 0.034 0.000 1.192 56 L HN 0.590 nan 8.230 nan 0.000 0.425 57 I N 6.237 126.880 120.570 0.121 0.000 2.337 57 I HA 0.695 4.865 4.170 -0.000 0.000 0.285 57 I C -0.123 176.146 176.117 0.253 0.000 1.041 57 I CA -0.242 61.159 61.300 0.168 0.000 1.199 57 I CB 0.880 38.964 38.000 0.139 0.000 1.370 57 I HN 0.836 nan 8.210 nan 0.000 0.470 58 A N 4.849 127.868 122.820 0.333 0.000 2.606 58 A HA 0.897 5.217 4.320 -0.000 0.000 0.293 58 A C -1.243 176.517 177.584 0.293 0.000 1.082 58 A CA -0.619 51.619 52.037 0.335 0.000 0.685 58 A CB 1.581 20.687 19.000 0.177 0.000 1.284 58 A HN 0.660 nan 8.150 nan 0.000 0.408 59 A N 0.695 123.640 122.820 0.208 0.000 2.305 59 A HA 0.824 5.144 4.320 -0.000 0.000 0.322 59 A C 0.336 177.952 177.584 0.054 0.000 1.187 59 A CA 0.258 52.278 52.037 -0.028 0.000 0.825 59 A CB 0.315 19.003 19.000 -0.520 0.000 1.164 59 A HN 1.928 nan 8.150 nan 0.000 0.498 60 T N -0.170 114.476 114.554 0.154 0.000 2.932 60 T HA 0.768 5.118 4.350 -0.000 0.000 0.289 60 T C 0.398 175.227 174.700 0.216 0.000 1.039 60 T CA -0.064 62.123 62.100 0.145 0.000 1.024 60 T CB 1.665 70.603 68.868 0.116 0.000 1.090 60 T HN 1.097 nan 8.240 nan 0.000 0.496 61 G N 0.624 109.517 108.800 0.155 0.000 2.557 61 G HA2 0.424 4.384 3.960 -0.000 0.000 0.302 61 G HA3 0.424 4.384 3.960 -0.000 0.000 0.302 61 G C 0.253 175.216 174.900 0.103 0.000 1.311 61 G CA -0.942 44.254 45.100 0.161 0.000 1.030 61 G HN 0.874 nan 8.290 nan 0.000 0.509 62 N N -0.045 118.710 118.700 0.091 0.000 2.451 62 N HA 0.114 4.854 4.740 -0.000 0.000 0.264 62 N C -0.801 174.686 175.510 -0.037 0.000 1.167 62 N CA -0.514 52.530 53.050 -0.009 0.000 0.898 62 N CB 0.271 38.857 38.487 0.166 0.000 1.176 62 N HN 0.485 nan 8.380 nan 0.000 0.507 63 D N -1.471 118.930 120.400 0.001 0.000 2.592 63 D HA 0.233 4.873 4.640 -0.000 0.000 0.259 63 D C 1.048 177.376 176.300 0.046 0.000 1.144 63 D CA -0.651 53.377 54.000 0.047 0.000 1.080 63 D CB 0.386 41.273 40.800 0.145 0.000 1.225 63 D HN -0.021 nan 8.370 nan 0.000 0.619 64 S N -0.318 115.423 115.700 0.068 0.000 2.382 64 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 64 S C 1.350 176.038 174.600 0.146 0.000 1.027 64 S CA 0.846 59.089 58.200 0.070 0.000 0.991 64 S CB -0.618 62.607 63.200 0.042 0.000 0.823 64 S HN 0.436 nan 8.310 nan 0.000 0.469 65 N N 2.396 121.205 118.700 0.182 0.000 2.120 65 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 65 N C 1.955 177.591 175.510 0.209 0.000 1.024 65 N CA 1.440 54.659 53.050 0.282 0.000 0.852 65 N CB -1.271 37.357 38.487 0.236 0.000 1.003 65 N HN 0.611 nan 8.380 nan 0.000 0.424 66 G N 0.570 109.442 108.800 0.120 0.000 2.446 66 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 66 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 66 G C 1.645 176.571 174.900 0.042 0.000 1.168 66 G CA 1.239 46.375 45.100 0.060 0.000 0.771 66 G HN 0.450 nan 8.290 nan 0.000 0.551 67 A N -0.181 122.665 122.820 0.042 0.000 1.933 67 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 67 A C 2.149 179.825 177.584 0.152 0.000 1.175 67 A CA 1.691 53.756 52.037 0.046 0.000 0.628 67 A CB -0.672 18.344 19.000 0.026 0.000 0.814 67 A HN 0.555 nan 8.150 nan 0.000 0.444 68 W N 0.850 122.141 121.300 -0.015 0.000 2.379 68 W HA -0.133 4.527 4.660 -0.000 0.000 0.307 68 W C 1.793 178.313 176.519 0.002 0.000 1.200 68 W CA 1.441 58.783 57.345 -0.006 0.000 1.297 68 W CB -0.707 28.752 29.460 -0.002 0.000 1.140 68 W HN 0.301 nan 8.180 nan 0.000 0.507 69 I N 0.780 121.303 120.570 -0.078 0.000 2.127 69 I HA -0.387 3.783 4.170 -0.000 0.000 0.241 69 I C 2.653 178.705 176.117 -0.107 0.000 1.075 69 I CA 1.935 63.099 61.300 -0.226 0.000 1.334 69 I CB -0.670 37.255 38.000 -0.124 0.000 1.040 69 I HN -0.054 nan 8.210 nan 0.000 0.405 70 R N 0.165 120.652 120.500 -0.022 0.000 2.120 70 R HA -0.236 4.104 4.340 -0.000 0.000 0.234 70 R C 2.264 178.570 176.300 0.010 0.000 1.123 70 R CA 1.512 57.613 56.100 0.001 0.000 0.975 70 R CB -0.396 29.916 30.300 0.020 0.000 0.866 70 R HN 0.517 nan 8.270 nan 0.000 0.446 71 Q N 0.484 120.307 119.800 0.038 0.000 2.046 71 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 71 Q C 2.036 178.059 176.000 0.038 0.000 0.975 71 Q CA 1.190 57.031 55.803 0.062 0.000 0.836 71 Q CB 0.188 29.005 28.738 0.132 0.000 0.896 71 Q HN 0.214 nan 8.270 nan 0.000 0.428 72 Q N 0.328 120.125 119.800 -0.005 0.000 2.020 72 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 72 Q C 2.189 178.166 176.000 -0.038 0.000 0.982 72 Q CA 1.082 56.858 55.803 -0.044 0.000 0.838 72 Q CB -0.298 28.322 28.738 -0.197 0.000 0.899 72 Q HN 0.471 nan 8.270 nan 0.000 0.423 73 I N 1.101 121.640 120.570 -0.052 0.000 2.335 73 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 73 I C 2.156 178.269 176.117 -0.007 0.000 1.129 73 I CA 1.211 62.495 61.300 -0.028 0.000 1.402 73 I CB -0.733 37.253 38.000 -0.025 0.000 1.069 73 I HN 0.257 nan 8.210 nan 0.000 0.424 74 K N 0.744 121.145 120.400 0.001 0.000 2.211 74 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 74 K C 1.338 177.944 176.600 0.010 0.000 1.047 74 K CA 0.909 57.201 56.287 0.009 0.000 0.935 74 K CB 0.031 32.541 32.500 0.017 0.000 0.728 74 K HN 0.367 nan 8.250 nan 0.000 0.452 75 N N 0.987 119.694 118.700 0.011 0.000 2.461 75 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 75 N C -0.320 175.196 175.510 0.010 0.000 1.134 75 N CA 0.652 53.710 53.050 0.013 0.000 0.878 75 N CB 0.347 38.845 38.487 0.019 0.000 0.972 75 N HN 0.169 nan 8.380 nan 0.000 0.456 76 E N 0.575 120.779 120.200 0.006 0.000 2.202 76 E HA 0.235 4.585 4.350 -0.000 0.000 0.272 76 E C -1.847 174.754 176.600 0.001 0.000 0.951 76 E CA -1.869 54.535 56.400 0.006 0.000 0.813 76 E CB 1.488 31.192 29.700 0.008 0.000 1.151 76 E HN -0.010 nan 8.360 nan 0.000 0.398 77 P HA 0.061 nan 4.420 nan 0.000 0.259 77 P C -0.072 177.220 177.300 -0.014 0.000 1.480 77 P CA 0.115 63.210 63.100 -0.008 0.000 0.842 77 P CB 0.053 31.747 31.700 -0.010 0.000 1.513 81 L N 6.392 127.597 121.223 -0.030 0.000 2.381 81 L HA 0.771 5.111 4.340 -0.000 0.000 0.268 81 L C -2.320 174.462 176.870 -0.147 0.000 0.997 81 L CA -1.561 53.185 54.840 -0.156 0.000 0.818 81 L CB 2.572 44.453 42.059 -0.296 0.000 1.310 81 L HN 0.466 nan 8.230 nan 0.000 0.416 82 P HA 0.144 nan 4.420 nan 0.000 0.279 82 P C -0.601 176.660 177.300 -0.065 0.000 1.276 82 P CA -0.368 62.636 63.100 -0.160 0.000 0.801 82 P CB 1.354 33.010 31.700 -0.074 0.000 1.127 83 D N -0.296 120.086 120.400 -0.029 0.000 2.117 83 D HA -0.040 4.600 4.640 -0.000 0.000 0.198 83 D C 1.400 177.686 176.300 -0.024 0.000 0.982 83 D CA 1.175 55.167 54.000 -0.013 0.000 0.828 83 D CB -0.639 40.160 40.800 -0.002 0.000 0.967 83 D HN 0.490 nan 8.370 nan 0.000 0.464 84 G N 0.261 108.998 108.800 -0.104 0.000 2.651 84 G HA2 0.234 4.194 3.960 -0.000 0.000 0.260 84 G HA3 0.234 4.194 3.960 -0.000 0.000 0.260 84 G C 0.037 174.817 174.900 -0.200 0.000 1.216 84 G CA -0.366 44.620 45.100 -0.192 0.000 0.913 84 G HN 0.229 nan 8.290 nan 0.000 0.535 85 H N -1.705 117.242 119.070 -0.204 0.000 2.754 85 H HA 0.631 5.187 4.556 -0.000 0.000 0.352 85 H C -1.346 173.826 175.328 -0.260 0.000 1.213 85 H CA -1.004 54.980 56.048 -0.106 0.000 1.244 85 H CB 1.222 30.985 29.762 0.002 0.000 1.843 85 H HN 0.270 nan 8.280 nan 0.000 0.587 86 F N -0.324 119.629 119.950 0.005 0.000 2.483 86 F HA 0.155 4.682 4.527 -0.000 0.000 0.329 86 F C 1.025 176.840 175.800 0.025 0.000 1.064 86 F CA -1.114 56.858 58.000 -0.048 0.000 0.986 86 F CB 0.873 39.836 39.000 -0.061 0.000 1.218 86 F HN 0.510 nan 8.300 nan 0.000 0.484 87 N N 2.515 121.313 118.700 0.163 0.000 2.819 87 N HA 0.117 4.857 4.740 -0.000 0.000 0.284 87 N C -1.052 174.503 175.510 0.076 0.000 1.196 87 N CA 0.374 53.478 53.050 0.091 0.000 1.114 87 N CB -0.363 38.148 38.487 0.040 0.000 1.437 87 N HN 0.445 nan 8.380 nan 0.000 0.518 88 Q N 0.580 120.419 119.800 0.065 0.000 2.756 88 Q HA 0.140 4.480 4.340 -0.000 0.000 0.295 88 Q C -1.134 174.858 176.000 -0.013 0.000 0.903 88 Q CA -0.614 55.197 55.803 0.013 0.000 0.768 88 Q CB 1.141 29.925 28.738 0.077 0.000 1.472 88 Q HN 0.550 nan 8.270 nan 0.000 0.416 89 H N 0.396 119.511 119.070 0.074 0.000 2.732 89 H HA 0.250 4.806 4.556 -0.000 0.000 0.351 89 H C -0.078 175.290 175.328 0.067 0.000 1.090 89 H CA 0.335 56.424 56.048 0.067 0.000 1.431 89 H CB 0.961 30.758 29.762 0.057 0.000 1.447 89 H HN 0.371 nan 8.280 nan 0.000 0.582 90 S N 2.378 118.197 115.700 0.199 0.000 2.576 90 S HA -0.002 4.468 4.470 -0.000 0.000 0.276 90 S C 0.195 174.867 174.600 0.120 0.000 1.339 90 S CA -0.739 57.541 58.200 0.134 0.000 1.039 90 S CB 0.461 63.730 63.200 0.115 0.000 0.902 90 S HN 0.474 nan 8.310 nan 0.000 0.516 91 D N 2.312 122.764 120.400 0.086 0.000 2.399 91 D HA 0.283 4.923 4.640 -0.000 0.000 0.241 91 D C 0.480 176.817 176.300 0.062 0.000 1.133 91 D CA 0.494 54.536 54.000 0.070 0.000 0.890 91 D CB 0.791 41.625 40.800 0.057 0.000 1.201 91 D HN 0.634 nan 8.370 nan 0.000 0.432 92 T N -2.031 112.555 114.554 0.054 0.000 2.883 92 T HA 0.663 5.013 4.350 -0.000 0.000 0.296 92 T C -0.462 174.263 174.700 0.042 0.000 1.117 92 T CA -0.881 61.252 62.100 0.055 0.000 1.006 92 T CB 1.635 70.543 68.868 0.067 0.000 1.191 92 T HN 0.101 nan 8.240 nan 0.000 0.508 93 S N 0.822 116.552 115.700 0.050 0.000 2.536 93 S HA 0.653 5.123 4.470 -0.000 0.000 0.287 93 S C -0.873 173.759 174.600 0.053 0.000 1.101 93 S CA -0.863 57.360 58.200 0.037 0.000 0.950 93 S CB 0.946 64.168 63.200 0.036 0.000 1.056 93 S HN 0.671 nan 8.310 nan 0.000 0.481 94 I N 3.296 123.873 120.570 0.011 0.000 2.330 94 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 94 I C -0.531 175.584 176.117 -0.003 0.000 1.001 94 I CA -0.433 60.858 61.300 -0.016 0.000 1.193 94 I CB 0.891 38.779 38.000 -0.186 0.000 1.345 94 I HN 0.575 nan 8.210 nan 0.000 0.461 95 I N 7.144 127.759 120.570 0.076 0.000 2.330 95 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 95 I C -0.127 176.043 176.117 0.088 0.000 1.025 95 I CA -0.473 60.868 61.300 0.069 0.000 1.197 95 I CB 1.013 39.065 38.000 0.087 0.000 1.358 95 I HN 0.248 nan 8.210 nan 0.000 0.467 96 L N 6.152 127.393 121.223 0.030 0.000 2.268 96 L HA 0.272 4.612 4.340 -0.000 0.000 0.289 96 L C 0.028 176.932 176.870 0.056 0.000 1.064 96 L CA -0.237 54.627 54.840 0.040 0.000 0.824 96 L CB 0.237 42.281 42.059 -0.025 0.000 1.202 96 L HN 0.558 nan 8.230 nan 0.000 0.433 97 N N 2.372 121.124 118.700 0.086 0.000 2.485 97 N HA 0.193 4.933 4.740 -0.000 0.000 0.243 97 N C -0.287 175.259 175.510 0.060 0.000 0.987 97 N CA -0.409 52.681 53.050 0.067 0.000 0.940 97 N CB 1.012 39.541 38.487 0.069 0.000 1.122 97 N HN 0.553 nan 8.380 nan 0.000 0.509 98 S N 2.277 118.004 115.700 0.045 0.000 2.616 98 S HA 0.514 4.984 4.470 -0.000 0.000 0.277 98 S C 1.416 176.039 174.600 0.038 0.000 1.234 98 S CA -0.426 57.799 58.200 0.042 0.000 1.028 98 S CB 1.529 64.749 63.200 0.032 0.000 0.988 98 S HN 0.614 nan 8.310 nan 0.000 0.522 99 A N 1.145 123.987 122.820 0.037 0.000 2.024 99 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 99 A C 1.308 178.909 177.584 0.027 0.000 1.164 99 A CA 1.640 53.696 52.037 0.033 0.000 0.643 99 A CB -0.660 18.359 19.000 0.033 0.000 0.806 99 A HN 0.862 nan 8.150 nan 0.000 0.451 100 D N -1.018 119.398 120.400 0.026 0.000 2.685 100 D HA 0.283 4.923 4.640 -0.000 0.000 0.254 100 D C 1.602 177.915 176.300 0.022 0.000 1.414 100 D CA 0.664 54.678 54.000 0.022 0.000 1.145 100 D CB -1.285 39.526 40.800 0.020 0.000 0.941 100 D HN 0.261 nan 8.370 nan 0.000 0.250 101 G N 0.519 109.331 108.800 0.020 0.000 2.443 101 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.286 101 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.286 101 G C 0.222 175.135 174.900 0.021 0.000 1.393 101 G CA -0.054 45.058 45.100 0.019 0.000 1.080 101 G HN 0.117 nan 8.290 nan 0.000 0.566 102 D N -0.426 119.986 120.400 0.020 0.000 2.360 102 D HA 0.046 4.686 4.640 -0.000 0.000 0.242 102 D C 0.454 176.768 176.300 0.022 0.000 1.184 102 D CA -0.275 53.738 54.000 0.021 0.000 0.930 102 D CB 0.329 41.140 40.800 0.019 0.000 1.161 102 D HN 0.188 nan 8.370 nan 0.000 0.447 103 N N -0.121 118.595 118.700 0.026 0.000 2.482 103 N HA 0.321 5.061 4.740 -0.000 0.000 0.260 103 N C -0.555 174.966 175.510 0.019 0.000 1.236 103 N CA -0.057 53.010 53.050 0.028 0.000 0.938 103 N CB 1.026 39.535 38.487 0.036 0.000 1.128 103 N HN 0.333 nan 8.380 nan 0.000 0.448 104 A N 1.567 124.394 122.820 0.012 0.000 2.342 104 A HA 0.728 5.048 4.320 -0.000 0.000 0.323 104 A C -0.277 177.304 177.584 -0.005 0.000 1.125 104 A CA -0.637 51.399 52.037 -0.001 0.000 0.785 104 A CB 0.694 19.687 19.000 -0.012 0.000 1.221 104 A HN 0.623 nan 8.150 nan 0.000 0.463 105 I N 2.101 122.667 120.570 -0.006 0.000 2.545 105 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 105 I C -0.933 175.172 176.117 -0.019 0.000 1.040 105 I CA -0.401 60.895 61.300 -0.007 0.000 1.068 105 I CB 2.103 40.109 38.000 0.010 0.000 1.251 105 I HN 0.488 nan 8.210 nan 0.000 0.424 106 I N 4.410 124.962 120.570 -0.031 0.000 2.447 106 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 106 I C -0.699 175.406 176.117 -0.020 0.000 1.023 106 I CA -0.267 61.011 61.300 -0.035 0.000 1.083 106 I CB 2.172 40.132 38.000 -0.066 0.000 1.245 106 I HN 0.496 nan 8.210 nan 0.000 0.434 107 T N 3.056 117.606 114.554 -0.007 0.000 2.841 107 T HA 0.409 4.759 4.350 -0.000 0.000 0.283 107 T C 0.135 174.841 174.700 0.011 0.000 1.000 107 T CA -0.645 61.458 62.100 0.006 0.000 0.977 107 T CB 1.767 70.643 68.868 0.012 0.000 0.979 107 T HN 0.692 nan 8.240 nan 0.000 0.446 108 T N -0.855 113.710 114.554 0.018 0.000 2.849 108 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 108 T C 1.043 175.768 174.700 0.041 0.000 1.004 108 T CA -0.239 61.877 62.100 0.027 0.000 1.021 108 T CB 0.980 69.866 68.868 0.031 0.000 1.013 108 T HN 0.701 nan 8.240 nan 0.000 0.527 109 T N -3.444 111.140 114.554 0.050 0.000 3.192 109 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 109 T C 1.907 176.645 174.700 0.065 0.000 0.947 109 T CA 0.169 62.309 62.100 0.067 0.000 0.916 109 T CB -0.327 68.588 68.868 0.078 0.000 1.169 109 T HN 0.784 nan 8.240 nan 0.000 0.540 110 A N 1.723 124.578 122.820 0.059 0.000 1.948 110 A HA 0.252 4.572 4.320 -0.000 0.000 0.220 110 A C 2.607 180.212 177.584 0.035 0.000 1.177 110 A CA 2.021 54.092 52.037 0.056 0.000 0.636 110 A CB -1.231 17.817 19.000 0.080 0.000 0.815 110 A HN 0.855 nan 8.150 nan 0.000 0.449 111 A N -0.387 122.452 122.820 0.032 0.000 1.854 111 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 111 A C 2.540 180.067 177.584 -0.095 0.000 1.192 111 A CA 1.886 53.903 52.037 -0.033 0.000 0.611 111 A CB -1.114 17.890 19.000 0.007 0.000 0.832 111 A HN 1.084 nan 8.150 nan 0.000 0.442 112 A N 0.248 123.081 122.820 0.021 0.000 1.908 112 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 112 A C 1.704 179.318 177.584 0.051 0.000 1.181 112 A CA 1.945 54.049 52.037 0.112 0.000 0.627 112 A CB -0.674 18.484 19.000 0.264 0.000 0.818 112 A HN 0.467 nan 8.150 nan 0.000 0.445 113 D N -0.609 119.815 120.400 0.040 0.000 2.218 113 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 113 D C 1.771 178.057 176.300 -0.024 0.000 0.976 113 D CA 1.715 55.722 54.000 0.011 0.000 0.853 113 D CB -0.494 40.324 40.800 0.031 0.000 0.939 113 D HN 0.432 nan 8.370 nan 0.000 0.481 114 T N 0.338 114.859 114.554 -0.056 0.000 2.985 114 T HA -0.079 4.270 4.350 -0.000 0.000 0.266 114 T C 0.690 175.370 174.700 -0.035 0.000 1.076 114 T CA -0.056 62.015 62.100 -0.049 0.000 1.135 114 T CB -0.062 68.765 68.868 -0.069 0.000 0.890 114 T HN 0.007 nan 8.240 nan 0.000 0.480 115 F N 5.067 124.780 119.950 -0.395 0.000 2.566 115 F HA 0.373 4.900 4.527 -0.000 0.000 0.349 115 F C 0.903 176.595 175.800 -0.181 0.000 1.245 115 F CA -1.936 55.864 58.000 -0.333 0.000 1.169 115 F CB -1.185 37.541 39.000 -0.456 0.000 1.470 115 F HN -0.004 nan 8.300 nan 0.000 0.634 116 S N 4.478 120.268 115.700 0.150 0.000 2.576 116 S HA 0.031 4.501 4.470 -0.000 0.000 0.272 116 S C 1.331 175.823 174.600 -0.180 0.000 1.352 116 S CA -0.676 57.501 58.200 -0.039 0.000 1.021 116 S CB 0.990 64.202 63.200 0.019 0.000 0.887 116 S HN 0.647 nan 8.310 nan 0.000 0.542 117 L N 1.294 122.377 121.223 -0.233 0.000 2.042 117 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 117 L C 1.770 178.505 176.870 -0.227 0.000 1.076 117 L CA 2.065 56.734 54.840 -0.285 0.000 0.749 117 L CB -1.142 40.776 42.059 -0.236 0.000 0.893 117 L HN 0.786 nan 8.230 nan 0.000 0.432 118 D N -0.466 119.851 120.400 -0.138 0.000 2.218 118 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 118 D C 0.929 177.184 176.300 -0.075 0.000 0.976 118 D CA 0.703 54.638 54.000 -0.108 0.000 0.853 118 D CB -0.011 40.753 40.800 -0.059 0.000 0.939 118 D HN 0.563 nan 8.370 nan 0.000 0.481 122 P HA -0.074 nan 4.420 nan 0.000 0.221 122 P C 0.427 177.595 177.300 -0.219 0.000 1.145 122 P CA 1.362 64.316 63.100 -0.244 0.000 0.795 122 P CB -0.106 31.420 31.700 -0.291 0.000 0.775 126 D N 1.259 121.711 120.400 0.086 0.000 2.325 126 D HA 0.476 5.116 4.640 -0.000 0.000 0.225 126 D C 0.614 176.997 176.300 0.138 0.000 1.096 126 D CA 0.710 54.778 54.000 0.113 0.000 0.844 126 D CB -0.136 40.753 40.800 0.147 0.000 0.925 126 D HN 0.588 nan 8.370 nan 0.000 0.513 127 A N 0.505 123.346 122.820 0.036 0.000 2.332 127 A HA 0.542 4.862 4.320 -0.000 0.000 0.258 127 A C 0.369 177.965 177.584 0.021 0.000 1.087 127 A CA -0.316 51.721 52.037 -0.000 0.000 0.802 127 A CB 0.889 19.659 19.000 -0.384 0.000 1.042 127 A HN 0.347 nan 8.150 nan 0.000 0.489 128 V N -2.120 117.826 119.914 0.054 0.000 3.102 128 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 128 V C 0.363 176.468 176.094 0.017 0.000 1.135 128 V CA -0.751 61.565 62.300 0.028 0.000 1.022 128 V CB 0.909 32.759 31.823 0.045 0.000 1.056 128 V HN 1.918 nan 8.190 nan 0.000 0.436 129 A N 1.101 123.920 122.820 -0.001 0.000 2.584 129 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 129 A C 1.587 179.182 177.584 0.017 0.000 1.043 129 A CA 1.115 53.150 52.037 -0.004 0.000 0.756 129 A CB -0.821 18.173 19.000 -0.010 0.000 0.963 129 A HN 2.896 nan 8.150 nan 0.000 0.511 130 G N 2.035 110.847 108.800 0.021 0.000 2.279 130 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.223 130 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.223 130 G C 0.103 175.038 174.900 0.059 0.000 1.015 130 G CA 0.300 45.420 45.100 0.034 0.000 0.621 130 G HN 0.826 nan 8.290 nan 0.000 0.506 131 D N 0.663 121.113 120.400 0.083 0.000 2.362 131 D HA 0.498 5.138 4.640 -0.000 0.000 0.238 131 D C 0.897 177.283 176.300 0.142 0.000 1.212 131 D CA 0.347 54.435 54.000 0.147 0.000 0.902 131 D CB 0.774 41.726 40.800 0.253 0.000 1.180 131 D HN 0.400 nan 8.370 nan 0.000 0.445 132 I N 0.933 121.616 120.570 0.189 0.000 2.493 132 I HA 0.229 4.399 4.170 -0.000 0.000 0.298 132 I C -0.546 175.709 176.117 0.230 0.000 0.998 132 I CA -1.046 60.356 61.300 0.170 0.000 1.137 132 I CB 1.746 39.823 38.000 0.129 0.000 1.310 132 I HN 0.035 nan 8.210 nan 0.000 0.445 133 L N 7.370 128.715 121.223 0.204 0.000 2.298 133 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 133 L C -1.275 175.737 176.870 0.236 0.000 1.013 133 L CA -0.471 54.495 54.840 0.210 0.000 0.824 133 L CB 1.392 43.553 42.059 0.170 0.000 1.221 133 L HN 0.484 nan 8.230 nan 0.000 0.418 134 L N 5.060 126.396 121.223 0.188 0.000 2.313 134 L HA 0.628 4.968 4.340 -0.000 0.000 0.283 134 L C -0.855 176.096 176.870 0.134 0.000 1.013 134 L CA 0.229 55.182 54.840 0.189 0.000 0.816 134 L CB 1.432 43.570 42.059 0.131 0.000 1.236 134 L HN 0.761 nan 8.230 nan 0.000 0.419 135 Q N 2.876 122.795 119.800 0.198 0.000 2.451 135 Q HA 0.564 4.904 4.340 -0.000 0.000 0.281 135 Q C -1.178 174.935 176.000 0.189 0.000 1.099 135 Q CA -0.903 54.954 55.803 0.089 0.000 0.806 135 Q CB 2.648 31.297 28.738 -0.149 0.000 1.419 135 Q HN 0.663 nan 8.270 nan 0.000 0.427 136 Q N -0.633 119.179 119.800 0.020 0.000 3.207 136 Q HA 0.504 4.844 4.340 -0.000 0.000 0.224 136 Q C 0.451 176.445 176.000 -0.010 0.000 1.062 136 Q CA -0.394 55.396 55.803 -0.023 0.000 0.789 136 Q CB 0.279 28.974 28.738 -0.072 0.000 2.631 136 Q HN 0.798 nan 8.270 nan 0.000 0.409 137 G N -0.629 108.170 108.800 -0.003 0.000 3.609 137 G HA2 0.082 4.041 3.960 -0.000 0.000 0.280 137 G HA3 0.082 4.041 3.960 -0.000 0.000 0.280 137 G C -0.136 174.867 174.900 0.170 0.000 1.155 137 G CA -0.143 45.098 45.100 0.235 0.000 0.876 137 G HN 0.480 nan 8.290 nan 0.000 0.535 138 N N -0.149 118.471 118.700 -0.134 0.000 2.188 138 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 138 N C 0.015 175.481 175.510 -0.073 0.000 1.018 138 N CA 0.602 53.510 53.050 -0.237 0.000 0.858 138 N CB 0.020 38.164 38.487 -0.572 0.000 0.989 138 N HN 0.279 nan 8.380 nan 0.000 0.426 139 F N 0.618 120.656 119.950 0.147 0.000 2.411 139 F HA 0.358 4.885 4.527 -0.000 0.000 0.324 139 F C 1.215 177.129 175.800 0.192 0.000 1.086 139 F CA -2.279 55.788 58.000 0.111 0.000 1.028 139 F CB 0.254 39.270 39.000 0.027 0.000 1.284 139 F HN -0.152 nan 8.300 nan 0.000 0.501 140 S N 0.882 116.780 115.700 0.329 0.000 2.606 140 S HA 0.122 4.592 4.470 -0.000 0.000 0.257 140 S C 1.083 175.850 174.600 0.277 0.000 1.327 140 S CA -0.577 57.748 58.200 0.208 0.000 0.984 140 S CB 0.401 63.667 63.200 0.109 0.000 0.941 140 S HN 0.669 nan 8.310 nan 0.000 0.576 141 L N 0.770 122.120 121.223 0.212 0.000 1.989 141 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 141 L C 1.846 178.814 176.870 0.163 0.000 1.071 141 L CA 2.196 57.190 54.840 0.258 0.000 0.749 141 L CB -1.353 40.804 42.059 0.162 0.000 0.890 141 L HN 0.752 nan 8.230 nan 0.000 0.431 142 D N -0.349 120.108 120.400 0.095 0.000 2.123 142 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 142 D C 2.173 178.481 176.300 0.013 0.000 0.992 142 D CA 1.558 55.584 54.000 0.044 0.000 0.833 142 D CB -0.100 40.712 40.800 0.020 0.000 0.954 142 D HN 0.415 nan 8.370 nan 0.000 0.455 143 K N 0.021 120.426 120.400 0.009 0.000 2.057 143 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 143 K C 1.966 178.531 176.600 -0.059 0.000 1.050 143 K CA 1.335 57.575 56.287 -0.078 0.000 0.935 143 K CB 0.023 32.434 32.500 -0.147 0.000 0.715 143 K HN -0.006 nan 8.250 nan 0.000 0.439 144 T N 0.596 115.188 114.554 0.062 0.000 2.708 144 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 144 T C 1.821 176.443 174.700 -0.131 0.000 1.037 144 T CA 1.460 63.539 62.100 -0.035 0.000 1.146 144 T CB -0.207 68.669 68.868 0.013 0.000 0.865 144 T HN 0.320 nan 8.240 nan 0.000 0.435 145 R N 0.940 121.440 120.500 -0.001 0.000 2.081 145 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 145 R C 2.595 178.912 176.300 0.029 0.000 1.131 145 R CA 1.367 57.495 56.100 0.046 0.000 0.960 145 R CB -0.454 29.873 30.300 0.046 0.000 0.856 145 R HN 0.367 nan 8.270 nan 0.000 0.436 146 A N 1.102 123.913 122.820 -0.016 0.000 1.908 146 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 146 A C 2.191 179.763 177.584 -0.020 0.000 1.181 146 A CA 1.296 53.321 52.037 -0.021 0.000 0.627 146 A CB -0.559 18.405 19.000 -0.060 0.000 0.818 146 A HN 0.357 nan 8.150 nan 0.000 0.445 147 L N -2.072 119.085 121.223 -0.110 0.000 2.046 147 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 147 L C 2.517 179.353 176.870 -0.056 0.000 1.077 147 L CA 1.354 56.113 54.840 -0.136 0.000 0.747 147 L CB -0.516 41.378 42.059 -0.276 0.000 0.896 147 L HN 0.448 nan 8.230 nan 0.000 0.432 148 F N -0.188 119.736 119.950 -0.044 0.000 2.186 148 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 148 F C 2.733 178.505 175.800 -0.046 0.000 1.090 148 F CA 0.825 58.781 58.000 -0.073 0.000 1.307 148 F CB -0.101 38.797 39.000 -0.171 0.000 1.019 148 F HN 0.116 nan 8.300 nan 0.000 0.489 149 Q N -0.886 119.007 119.800 0.155 0.000 2.119 149 Q HA -0.238 4.102 4.340 -0.000 0.000 0.201 149 Q C 1.930 177.968 176.000 0.063 0.000 0.972 149 Q CA 1.625 57.477 55.803 0.081 0.000 0.847 149 Q CB -0.455 28.318 28.738 0.058 0.000 0.903 149 Q HN 0.521 nan 8.270 nan 0.000 0.433 150 Y N 1.249 121.538 120.300 -0.018 0.000 2.145 150 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 150 Y C 2.265 178.145 175.900 -0.033 0.000 1.145 150 Y CA 1.368 59.443 58.100 -0.041 0.000 1.148 150 Y CB -0.470 37.946 38.460 -0.074 0.000 0.981 150 Y HN 0.073 nan 8.280 nan 0.000 0.507 151 A N 0.853 123.666 122.820 -0.012 0.000 1.883 151 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 151 A C 2.356 179.873 177.584 -0.111 0.000 1.186 151 A CA 2.032 54.032 52.037 -0.063 0.000 0.624 151 A CB -0.718 18.345 19.000 0.104 0.000 0.822 151 A HN 0.540 nan 8.150 nan 0.000 0.444 152 R N 0.017 120.488 120.500 -0.048 0.000 2.081 152 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 152 R C 2.625 178.860 176.300 -0.108 0.000 1.131 152 R CA 1.729 57.796 56.100 -0.056 0.000 0.960 152 R CB -0.495 29.790 30.300 -0.026 0.000 0.856 152 R HN 0.754 nan 8.270 nan 0.000 0.436 153 S N 0.543 116.147 115.700 -0.160 0.000 2.419 153 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 153 S C 1.583 176.045 174.600 -0.230 0.000 1.016 153 S CA 0.740 58.831 58.200 -0.181 0.000 0.974 153 S CB -0.000 63.081 63.200 -0.197 0.000 0.786 153 S HN 0.190 nan 8.310 nan 0.000 0.492 154 R N 1.858 122.166 120.500 -0.319 0.000 2.388 154 R HA 0.355 4.695 4.340 -0.000 0.000 0.247 154 R C 1.362 177.570 176.300 -0.153 0.000 0.931 154 R CA 0.482 56.416 56.100 -0.276 0.000 1.082 154 R CB -0.758 29.296 30.300 -0.409 0.000 1.135 154 R HN 0.577 nan 8.270 nan 0.000 0.525 158 T N -0.201 114.393 114.554 0.068 0.000 2.823 158 T HA 0.826 5.176 4.350 -0.000 0.000 0.279 158 T C -0.525 174.233 174.700 0.096 0.000 0.998 158 T CA -0.758 61.412 62.100 0.117 0.000 0.994 158 T CB 1.315 70.170 68.868 -0.022 0.000 0.960 158 T HN 0.411 nan 8.240 nan 0.000 0.448 159 V N 3.803 123.852 119.914 0.225 0.000 2.588 159 V HA 0.699 4.819 4.120 -0.000 0.000 0.304 159 V C -1.198 175.128 176.094 0.387 0.000 1.042 159 V CA -0.898 61.533 62.300 0.218 0.000 0.877 159 V CB 1.521 33.449 31.823 0.176 0.000 0.996 159 V HN 0.926 nan 8.190 nan 0.000 0.425 160 F N 4.308 124.327 119.950 0.115 0.000 2.547 160 F HA 0.650 5.177 4.527 -0.000 0.000 0.316 160 F C -0.459 175.414 175.800 0.122 0.000 1.121 160 F CA -1.367 56.721 58.000 0.146 0.000 0.911 160 F CB 1.989 40.982 39.000 -0.012 0.000 1.179 160 F HN 0.535 nan 8.300 nan 0.000 0.443 161 N N 7.321 125.891 118.700 -0.215 0.000 2.696 161 N HA 0.399 5.139 4.740 -0.000 0.000 0.246 161 N C -2.773 172.367 175.510 -0.617 0.000 1.057 161 N CA -2.332 50.536 53.050 -0.303 0.000 0.867 161 N CB 1.409 39.847 38.487 -0.083 0.000 1.141 161 N HN 0.204 nan 8.380 nan 0.000 0.517 162 P HA 0.031 nan 4.420 nan 0.000 0.235 162 P C -0.891 176.350 177.300 -0.098 0.000 1.720 162 P CA 0.276 62.940 63.100 -0.725 0.000 1.003 162 P CB -0.271 31.102 31.700 -0.545 0.000 1.968 163 S N 1.825 117.484 115.700 -0.069 0.000 2.672 163 S HA 0.573 5.043 4.470 -0.000 0.000 0.291 163 S C -2.927 171.694 174.600 0.036 0.000 1.145 163 S CA -1.998 56.213 58.200 0.018 0.000 1.013 163 S CB 1.205 64.396 63.200 -0.015 0.000 1.017 163 S HN -0.096 nan 8.310 nan 0.000 0.487 164 P HA 0.071 nan 4.420 nan 0.000 0.268 164 P C -0.418 176.960 177.300 0.131 0.000 1.208 164 P CA -0.322 62.818 63.100 0.068 0.000 0.777 164 P CB 0.490 32.215 31.700 0.041 0.000 0.875 165 V N 3.064 123.026 119.914 0.080 0.000 2.924 165 V HA 0.232 4.352 4.120 -0.000 0.000 0.305 165 V C 0.068 176.102 176.094 -0.101 0.000 1.073 165 V CA 0.179 62.529 62.300 0.085 0.000 1.098 165 V CB 0.588 32.447 31.823 0.059 0.000 1.000 165 V HN 0.596 nan 8.190 nan 0.000 0.484 166 N N 5.193 123.689 118.700 -0.339 0.000 2.454 166 N HA 0.457 5.197 4.740 -0.000 0.000 0.291 166 N C -2.260 173.008 175.510 -0.403 0.000 1.079 166 N CA -1.694 50.980 53.050 -0.628 0.000 0.893 166 N CB 2.446 40.040 38.487 -1.489 0.000 1.512 166 N HN 0.201 nan 8.380 nan 0.000 0.497 167 P HA -0.126 nan 4.420 nan 0.000 0.216 167 P C 0.335 177.561 177.300 -0.123 0.000 1.154 167 P CA 1.290 64.325 63.100 -0.108 0.000 0.865 167 P CB 0.348 32.001 31.700 -0.077 0.000 0.789 168 D N -1.847 118.458 120.400 -0.158 0.000 2.350 168 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 168 D C 1.679 177.988 176.300 0.016 0.000 0.968 168 D CA 0.620 54.571 54.000 -0.081 0.000 0.894 168 D CB -0.506 40.299 40.800 0.008 0.000 0.909 168 D HN 0.330 nan 8.370 nan 0.000 0.520 169 F N 1.009 120.929 119.950 -0.050 0.000 2.451 169 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 169 F C 2.590 178.229 175.800 -0.269 0.000 1.101 169 F CA 0.132 58.091 58.000 -0.068 0.000 1.436 169 F CB -0.202 38.837 39.000 0.065 0.000 1.074 169 F HN 0.150 nan 8.300 nan 0.000 0.553 170 C N -1.124 118.150 119.300 -0.043 0.000 2.422 170 C HA -0.172 4.288 4.460 -0.000 0.000 0.286 170 C C 1.783 176.721 174.990 -0.087 0.000 1.412 170 C CA 0.641 59.634 59.018 -0.042 0.000 1.786 170 C CB -2.246 25.519 27.740 0.041 0.000 1.835 170 C HN 0.428 nan 8.230 nan 0.000 0.533 171 H N -0.382 118.700 119.070 0.020 0.000 2.526 171 H HA 0.240 4.795 4.556 -0.000 0.000 0.274 171 H C 1.296 176.583 175.328 -0.069 0.000 0.999 171 H CA -0.068 56.004 56.048 0.040 0.000 1.157 171 H CB 0.247 30.041 29.762 0.054 0.000 1.407 171 H HN 0.324 nan 8.280 nan 0.000 0.568 172 L N -1.456 119.642 121.223 -0.208 0.000 2.513 172 L HA 0.068 4.408 4.340 -0.000 0.000 0.222 172 L C 1.191 177.831 176.870 -0.382 0.000 1.096 172 L CA 0.421 55.056 54.840 -0.343 0.000 0.857 172 L CB -0.640 41.093 42.059 -0.544 0.000 1.026 172 L HN 0.400 nan 8.230 nan 0.000 0.469 173 W N 1.643 122.880 121.300 -0.106 0.000 2.308 173 W HA -0.201 4.459 4.660 -0.000 0.000 0.301 173 W C -0.184 176.146 176.519 -0.316 0.000 1.220 173 W CA 0.854 58.032 57.345 -0.278 0.000 1.240 173 W CB -1.721 27.415 29.460 -0.540 0.000 1.142 173 W HN 0.165 nan 8.180 nan 0.000 0.521 174 P HA -0.129 nan 4.420 nan 0.000 0.225 174 P C 1.075 178.331 177.300 -0.073 0.000 1.148 174 P CA 1.421 64.497 63.100 -0.040 0.000 0.779 174 P CB -0.196 31.526 31.700 0.036 0.000 0.780 175 L N -1.256 119.881 121.223 -0.143 0.000 2.585 175 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 175 L C 0.865 177.538 176.870 -0.327 0.000 1.113 175 L CA -0.149 54.566 54.840 -0.207 0.000 0.876 175 L CB -0.056 41.861 42.059 -0.237 0.000 1.072 175 L HN -0.147 nan 8.230 nan 0.000 0.468 176 I N 0.041 120.447 120.570 -0.273 0.000 2.353 176 I HA 0.128 4.298 4.170 -0.000 0.000 0.293 176 I C 0.625 176.693 176.117 -0.081 0.000 0.992 176 I CA 0.013 61.172 61.300 -0.235 0.000 1.268 176 I CB 1.285 39.266 38.000 -0.031 0.000 1.387 176 I HN 0.001 nan 8.210 nan 0.000 0.478 177 D N 5.065 125.426 120.400 -0.065 0.000 2.269 177 D HA 0.227 4.867 4.640 -0.000 0.000 0.220 177 D C 0.555 176.860 176.300 0.010 0.000 0.962 177 D CA 1.368 55.357 54.000 -0.019 0.000 0.884 177 D CB 0.910 41.706 40.800 -0.007 0.000 1.023 177 D HN 0.362 nan 8.370 nan 0.000 0.484 178 I N 0.850 121.443 120.570 0.038 0.000 2.447 178 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 178 I C -0.800 175.382 176.117 0.109 0.000 1.023 178 I CA -0.821 60.514 61.300 0.059 0.000 1.083 178 I CB 2.209 40.247 38.000 0.064 0.000 1.245 178 I HN -0.188 nan 8.210 nan 0.000 0.434 179 A N 6.391 129.266 122.820 0.092 0.000 2.331 179 A HA 0.832 5.152 4.320 -0.000 0.000 0.320 179 A C -0.946 176.677 177.584 0.064 0.000 1.138 179 A CA -0.518 51.603 52.037 0.140 0.000 0.790 179 A CB 1.507 20.568 19.000 0.101 0.000 1.206 179 A HN 0.428 nan 8.150 nan 0.000 0.470 180 V N 3.516 123.472 119.914 0.071 0.000 2.444 180 V HA 0.634 4.754 4.120 -0.000 0.000 0.294 180 V C -0.175 175.925 176.094 0.009 0.000 1.022 180 V CA -0.354 61.975 62.300 0.048 0.000 0.850 180 V CB 1.215 33.087 31.823 0.082 0.000 0.992 180 V HN 1.167 nan 8.190 nan 0.000 0.426 181 V N 2.136 122.048 119.914 -0.003 0.000 3.114 181 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 181 V C -0.621 175.461 176.094 -0.020 0.000 1.168 181 V CA -1.006 61.289 62.300 -0.009 0.000 1.015 181 V CB 2.251 34.076 31.823 0.005 0.000 1.050 181 V HN 0.835 nan 8.190 nan 0.000 0.433 182 N N 0.687 119.379 118.700 -0.015 0.000 2.448 182 N HA 0.306 5.046 4.740 -0.000 0.000 0.274 182 N C 0.843 176.354 175.510 0.002 0.000 1.239 182 N CA -0.162 52.877 53.050 -0.019 0.000 0.982 182 N CB 0.254 38.730 38.487 -0.018 0.000 1.199 182 N HN 0.892 nan 8.380 nan 0.000 0.576 183 E N -1.255 118.951 120.200 0.011 0.000 2.118 183 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 183 E C 1.307 177.915 176.600 0.013 0.000 0.992 183 E CA 1.540 57.951 56.400 0.018 0.000 0.804 183 E CB -0.306 29.413 29.700 0.032 0.000 0.741 183 E HN 0.526 nan 8.360 nan 0.000 0.458 184 S N 1.003 116.712 115.700 0.015 0.000 2.356 184 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 184 S C 1.882 176.500 174.600 0.031 0.000 1.032 184 S CA 1.496 59.708 58.200 0.019 0.000 1.005 184 S CB -0.156 63.054 63.200 0.018 0.000 0.867 184 S HN 0.366 nan 8.310 nan 0.000 0.449 185 E N 0.869 121.092 120.200 0.038 0.000 2.110 185 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 185 E C 2.384 179.032 176.600 0.080 0.000 0.988 185 E CA 1.044 57.485 56.400 0.069 0.000 0.804 185 E CB -0.361 29.379 29.700 0.067 0.000 0.745 185 E HN 0.619 nan 8.360 nan 0.000 0.458 186 A N 1.177 124.016 122.820 0.032 0.000 1.908 186 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 186 A C 2.100 179.688 177.584 0.007 0.000 1.181 186 A CA 1.841 53.874 52.037 -0.006 0.000 0.627 186 A CB -0.429 18.547 19.000 -0.040 0.000 0.818 186 A HN 0.268 nan 8.150 nan 0.000 0.445 187 E N -0.698 119.510 120.200 0.014 0.000 2.112 187 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 187 E C 1.988 178.613 176.600 0.042 0.000 0.979 187 E CA 0.605 57.014 56.400 0.014 0.000 0.814 187 E CB -0.133 29.570 29.700 0.004 0.000 0.762 187 E HN 0.590 nan 8.360 nan 0.000 0.460 188 L N 0.500 121.757 121.223 0.057 0.000 2.093 188 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 188 L C 1.836 178.777 176.870 0.119 0.000 1.085 188 L CA 0.936 55.818 54.840 0.071 0.000 0.755 188 L CB 0.151 42.248 42.059 0.063 0.000 0.904 188 L HN 0.226 nan 8.230 nan 0.000 0.435 189 L N -1.467 119.869 121.223 0.189 0.000 2.693 189 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 189 L C 0.119 177.237 176.870 0.414 0.000 1.127 189 L CA -0.294 54.752 54.840 0.344 0.000 0.914 189 L CB 0.231 42.609 42.059 0.531 0.000 1.193 189 L HN 0.158 nan 8.230 nan 0.000 0.502 190 Q N 0.074 119.987 119.800 0.188 0.000 2.429 190 Q HA -0.163 4.177 4.340 -0.000 0.000 0.365 190 Q C -2.184 173.802 176.000 -0.022 0.000 1.384 190 Q CA 0.399 56.255 55.803 0.088 0.000 1.089 190 Q CB -1.579 27.225 28.738 0.110 0.000 1.264 190 Q HN 0.228 nan 8.270 nan 0.000 0.342 191 P HA 0.101 nan 4.420 nan 0.000 0.268 191 P C -0.677 176.300 177.300 -0.538 0.000 1.205 191 P CA 0.255 62.556 63.100 -1.331 0.000 0.771 191 P CB 0.316 31.195 31.700 -1.368 0.000 0.858 192 Y N -1.615 118.363 120.300 -0.538 0.000 2.581 192 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 192 Y C 0.876 176.712 175.900 -0.106 0.000 1.108 192 Y CA -1.070 56.902 58.100 -0.213 0.000 1.033 192 Y CB 0.500 38.908 38.460 -0.088 0.000 1.318 192 Y HN 0.606 nan 8.280 nan 0.000 0.459 193 G N 0.671 109.470 108.800 -0.001 0.000 2.233 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.270 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.270 193 G C -0.503 174.333 174.900 -0.105 0.000 1.011 193 G CA 0.403 45.488 45.100 -0.025 0.000 0.762 193 G HN 0.834 nan 8.290 nan 0.000 0.511 194 V N 0.168 119.992 119.914 -0.150 0.000 2.407 194 V HA 0.254 4.374 4.120 -0.000 0.000 0.278 194 V C 1.689 177.743 176.094 -0.067 0.000 1.037 194 V CA 0.063 62.296 62.300 -0.112 0.000 0.900 194 V CB 1.543 33.275 31.823 -0.152 0.000 0.983 194 V HN 0.394 nan 8.190 nan 0.000 0.459 195 K N 2.065 122.443 120.400 -0.038 0.000 2.059 195 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 195 K C 0.476 177.067 176.600 -0.016 0.000 1.050 195 K CA 1.410 57.685 56.287 -0.020 0.000 0.927 195 K CB -0.069 32.426 32.500 -0.010 0.000 0.714 195 K HN 0.668 nan 8.250 nan 0.000 0.447 196 T N 0.993 115.539 114.554 -0.013 0.000 2.840 196 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 196 T C -1.361 173.331 174.700 -0.013 0.000 0.991 196 T CA -0.646 61.454 62.100 -0.001 0.000 0.964 196 T CB 1.464 70.343 68.868 0.017 0.000 0.954 196 T HN -0.056 nan 8.240 nan 0.000 0.438 197 L N 5.000 126.212 121.223 -0.018 0.000 2.356 197 L HA 0.822 5.162 4.340 -0.000 0.000 0.277 197 L C -1.350 175.530 176.870 0.017 0.000 0.996 197 L CA -0.591 54.224 54.840 -0.042 0.000 0.822 197 L CB 1.674 43.669 42.059 -0.106 0.000 1.256 197 L HN 0.431 nan 8.230 nan 0.000 0.413 198 V N 6.609 126.542 119.914 0.032 0.000 2.487 198 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 198 V C -0.224 175.900 176.094 0.049 0.000 1.028 198 V CA -0.363 61.987 62.300 0.084 0.000 0.860 198 V CB 1.734 33.641 31.823 0.140 0.000 0.991 198 V HN 0.614 nan 8.190 nan 0.000 0.427 199 I N 4.705 125.326 120.570 0.085 0.000 2.382 199 I HA 0.366 4.536 4.170 -0.000 0.000 0.285 199 I C 0.531 176.676 176.117 0.048 0.000 1.007 199 I CA -0.310 61.028 61.300 0.064 0.000 1.142 199 I CB 2.009 40.066 38.000 0.094 0.000 1.289 199 I HN 0.694 nan 8.210 nan 0.000 0.453 200 T N 2.207 116.714 114.554 -0.079 0.000 2.909 200 T HA 0.396 4.746 4.350 -0.000 0.000 0.289 200 T C -0.002 174.655 174.700 -0.071 0.000 1.005 200 T CA -0.555 61.420 62.100 -0.208 0.000 1.084 200 T CB 1.673 70.306 68.868 -0.393 0.000 0.975 200 T HN 0.630 nan 8.240 nan 0.000 0.509 201 Q N 1.462 121.226 119.800 -0.060 0.000 2.366 201 Q HA 0.384 4.724 4.340 -0.000 0.000 0.356 201 Q C 1.116 177.113 176.000 -0.004 0.000 0.866 201 Q CA -0.491 55.324 55.803 0.020 0.000 1.109 201 Q CB 0.676 29.491 28.738 0.129 0.000 1.361 201 Q HN 1.226 nan 8.270 nan 0.000 0.404 202 G N 1.817 110.587 108.800 -0.050 0.000 2.627 202 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.312 202 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.312 202 G C 0.918 175.807 174.900 -0.017 0.000 1.299 202 G CA 0.368 45.450 45.100 -0.030 0.000 0.989 202 G HN 0.581 nan 8.290 nan 0.000 0.547 203 A N -0.381 122.444 122.820 0.008 0.000 2.131 203 A HA 0.361 4.681 4.320 -0.000 0.000 0.220 203 A C 2.484 180.089 177.584 0.036 0.000 1.158 203 A CA 2.398 54.446 52.037 0.019 0.000 0.665 203 A CB -0.594 18.420 19.000 0.024 0.000 0.795 203 A HN 2.235 nan 8.150 nan 0.000 0.460 204 A N -0.852 122.000 122.820 0.054 0.000 2.476 204 A HA 0.499 4.819 4.320 -0.000 0.000 0.263 204 A C 1.377 179.087 177.584 0.210 0.000 1.342 204 A CA 0.921 53.031 52.037 0.121 0.000 0.926 204 A CB -1.422 17.642 19.000 0.105 0.000 1.019 204 A HN 2.005 nan 8.150 nan 0.000 0.515 205 G N -1.014 107.807 108.800 0.035 0.000 2.593 205 G HA2 0.346 4.306 3.960 -0.000 0.000 0.237 205 G HA3 0.346 4.306 3.960 -0.000 0.000 0.237 205 G C 0.015 174.770 174.900 -0.242 0.000 1.312 205 G CA -0.310 44.673 45.100 -0.195 0.000 0.896 205 G HN 2.054 nan 8.290 nan 0.000 0.574 206 A N -1.819 120.717 122.820 -0.474 0.000 2.574 206 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 206 A C -1.296 176.138 177.584 -0.249 0.000 1.062 206 A CA -0.042 51.830 52.037 -0.275 0.000 0.686 206 A CB 1.008 19.772 19.000 -0.393 0.000 1.285 206 A HN 1.392 nan 8.150 nan 0.000 0.403 207 W N 0.731 122.050 121.300 0.032 0.000 2.551 207 W HA 0.614 5.274 4.660 -0.000 0.000 0.330 207 W C -0.347 176.197 176.519 0.042 0.000 1.063 207 W CA -0.358 57.044 57.345 0.094 0.000 1.222 207 W CB 1.907 31.439 29.460 0.120 0.000 1.349 207 W HN 0.565 nan 8.180 nan 0.000 0.536 208 L N 4.517 125.929 121.223 0.316 0.000 2.298 208 L HA 0.676 5.015 4.340 -0.000 0.000 0.284 208 L C -1.131 175.855 176.870 0.193 0.000 1.013 208 L CA -0.791 54.164 54.840 0.192 0.000 0.824 208 L CB 1.058 43.188 42.059 0.118 0.000 1.221 208 L HN 0.176 nan 8.230 nan 0.000 0.418 209 V N 5.694 125.678 119.914 0.118 0.000 2.350 209 V HA 0.580 4.700 4.120 -0.000 0.000 0.285 209 V C -0.331 175.779 176.094 0.027 0.000 1.014 209 V CA -0.457 61.880 62.300 0.063 0.000 0.831 209 V CB 1.074 32.899 31.823 0.003 0.000 1.000 209 V HN 0.833 nan 8.190 nan 0.000 0.433 210 Q N 2.082 121.901 119.800 0.030 0.000 2.389 210 Q HA 0.427 4.767 4.340 -0.000 0.000 0.277 210 Q C -0.180 175.827 176.000 0.012 0.000 1.082 210 Q CA -0.966 54.846 55.803 0.016 0.000 0.810 210 Q CB 2.667 31.418 28.738 0.022 0.000 1.374 210 Q HN 0.833 nan 8.270 nan 0.000 0.422 211 E N 0.680 120.883 120.200 0.004 0.000 1.867 211 E HA -0.358 3.992 4.350 -0.000 0.000 0.164 211 E C 0.664 177.267 176.600 0.005 0.000 1.355 211 E CA 0.879 57.282 56.400 0.004 0.000 0.575 211 E CB -1.256 28.448 29.700 0.006 0.000 1.037 211 E HN 0.979 nan 8.360 nan 0.000 0.286 212 G N 1.054 109.854 108.800 -0.000 0.000 2.435 212 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.245 212 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.245 212 G C 0.064 174.968 174.900 0.007 0.000 1.073 212 G CA 0.620 45.719 45.100 -0.002 0.000 0.638 212 G HN 0.494 nan 8.290 nan 0.000 0.521 213 Q N 1.016 120.829 119.800 0.022 0.000 2.293 213 Q HA 0.635 4.975 4.340 -0.000 0.000 0.251 213 Q C 0.534 176.577 176.000 0.072 0.000 0.930 213 Q CA 0.169 55.999 55.803 0.044 0.000 0.893 213 Q CB 0.840 29.605 28.738 0.046 0.000 1.215 213 Q HN 0.680 nan 8.270 nan 0.000 0.425 214 R N 1.672 122.242 120.500 0.117 0.000 2.534 214 R HA 0.476 4.816 4.340 -0.000 0.000 0.301 214 R C -0.428 176.081 176.300 0.348 0.000 0.961 214 R CA -0.529 55.706 56.100 0.225 0.000 0.871 214 R CB 1.783 32.172 30.300 0.148 0.000 1.170 214 R HN 0.496 nan 8.270 nan 0.000 0.446 215 Q N 2.284 122.313 119.800 0.382 0.000 2.323 215 Q HA 0.344 4.684 4.340 -0.000 0.000 0.271 215 Q C -1.542 174.548 176.000 0.150 0.000 1.048 215 Q CA -0.765 55.182 55.803 0.240 0.000 0.792 215 Q CB 2.763 31.566 28.738 0.107 0.000 1.280 215 Q HN 0.430 nan 8.270 nan 0.000 0.441 216 F N 2.019 121.774 119.950 -0.326 0.000 2.420 216 F HA 0.479 5.006 4.527 -0.000 0.000 0.342 216 F C -0.947 174.613 175.800 -0.400 0.000 1.113 216 F CA -1.060 56.475 58.000 -0.774 0.000 1.059 216 F CB 0.913 39.106 39.000 -1.344 0.000 1.128 216 F HN 0.600 nan 8.300 nan 0.000 0.475 217 C N 10.411 128.995 119.300 -1.193 0.000 2.281 217 C HA 0.592 5.052 4.460 -0.000 0.000 0.323 217 C C -2.330 171.960 174.990 -1.166 0.000 1.270 217 C CA -2.207 56.316 59.018 -0.824 0.000 1.559 217 C CB 0.278 27.793 27.740 -0.374 0.000 2.239 217 C HN 0.709 nan 8.230 nan 0.000 0.488 218 P HA 0.271 nan 4.420 nan 0.000 0.272 218 P C -0.441 176.717 177.300 -0.235 0.000 1.223 218 P CA 0.170 63.009 63.100 -0.434 0.000 0.784 218 P CB 0.888 32.530 31.700 -0.097 0.000 0.923 219 A N 2.659 125.408 122.820 -0.119 0.000 2.351 219 A HA 0.308 4.628 4.320 -0.000 0.000 0.257 219 A C 0.094 177.667 177.584 -0.017 0.000 1.087 219 A CA -0.511 51.498 52.037 -0.046 0.000 0.798 219 A CB 0.008 18.999 19.000 -0.016 0.000 1.033 219 A HN 0.390 nan 8.150 nan 0.000 0.488 220 V N 4.350 124.266 119.914 0.004 0.000 2.455 220 V HA 0.233 4.353 4.120 -0.000 0.000 0.273 220 V C -1.651 174.452 176.094 0.015 0.000 1.045 220 V CA -1.024 61.281 62.300 0.008 0.000 0.976 220 V CB 0.657 32.490 31.823 0.016 0.000 0.993 220 V HN 0.890 nan 8.190 nan 0.000 0.475 221 P HA 0.310 nan 4.420 nan 0.000 0.264 221 P C -0.592 176.719 177.300 0.020 0.000 1.183 221 P CA 0.174 63.285 63.100 0.017 0.000 0.763 221 P CB 0.894 32.603 31.700 0.014 0.000 0.807 222 A N 1.768 124.601 122.820 0.022 0.000 2.594 222 A HA 0.459 4.779 4.320 -0.000 0.000 0.295 222 A C -0.915 176.683 177.584 0.023 0.000 1.071 222 A CA -0.655 51.396 52.037 0.024 0.000 0.685 222 A CB 1.333 20.351 19.000 0.031 0.000 1.285 222 A HN 0.435 nan 8.150 nan 0.000 0.405 223 E N 1.210 121.424 120.200 0.023 0.000 2.105 223 E HA 0.543 4.893 4.350 -0.000 0.000 0.285 223 E C 0.156 176.771 176.600 0.025 0.000 1.055 223 E CA 0.244 56.657 56.400 0.021 0.000 0.843 223 E CB 0.935 30.646 29.700 0.018 0.000 1.067 223 E HN 0.938 nan 8.360 nan 0.000 0.398 224 A N 6.642 129.477 122.820 0.025 0.000 2.906 224 A HA 0.168 4.488 4.320 -0.000 0.000 0.289 224 A C 0.810 178.411 177.584 0.027 0.000 1.675 224 A CA -0.172 51.882 52.037 0.029 0.000 1.372 224 A CB -0.554 18.463 19.000 0.029 0.000 1.091 224 A HN 0.883 nan 8.150 nan 0.000 0.579 225 L N 0.103 121.342 121.223 0.026 0.000 2.131 225 L HA 0.084 4.424 4.340 -0.000 0.000 0.206 225 L C 0.385 177.270 176.870 0.025 0.000 1.087 225 L CA 0.747 55.601 54.840 0.023 0.000 0.767 225 L CB 0.062 42.133 42.059 0.019 0.000 0.917 225 L HN 0.566 nan 8.230 nan 0.000 0.441 226 D N -1.088 119.330 120.400 0.030 0.000 2.591 226 D HA 0.067 4.707 4.640 -0.000 0.000 0.222 226 D C 0.593 176.920 176.300 0.046 0.000 1.360 226 D CA -0.058 53.962 54.000 0.033 0.000 0.967 226 D CB 1.424 42.238 40.800 0.023 0.000 1.456 226 D HN -0.008 nan 8.370 nan 0.000 0.588 227 T N -0.384 114.200 114.554 0.049 0.000 3.148 227 T HA 0.067 4.417 4.350 -0.000 0.000 0.253 227 T C 0.860 175.606 174.700 0.077 0.000 1.134 227 T CA 0.127 62.262 62.100 0.060 0.000 1.051 227 T CB -0.316 68.580 68.868 0.047 0.000 0.959 227 T HN 0.274 nan 8.240 nan 0.000 0.525 228 T N 2.485 117.084 114.554 0.074 0.000 2.866 228 T HA 0.393 4.743 4.350 -0.000 0.000 0.293 228 T C 1.501 176.298 174.700 0.163 0.000 1.005 228 T CA 0.970 63.124 62.100 0.090 0.000 1.162 228 T CB -0.006 68.899 68.868 0.062 0.000 0.968 228 T HN 0.775 nan 8.240 nan 0.000 0.530 229 G N 2.144 111.056 108.800 0.188 0.000 2.179 229 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 229 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 229 G C 1.140 176.160 174.900 0.200 0.000 0.977 229 G CA 0.322 45.599 45.100 0.294 0.000 0.641 229 G HN 1.038 nan 8.290 nan 0.000 0.533 230 A N 0.259 123.166 122.820 0.145 0.000 1.883 230 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 230 A C 2.820 180.462 177.584 0.098 0.000 1.186 230 A CA 2.433 54.538 52.037 0.113 0.000 0.624 230 A CB -1.070 17.980 19.000 0.083 0.000 0.822 230 A HN 1.620 nan 8.150 nan 0.000 0.444 231 G N -0.355 108.485 108.800 0.067 0.000 2.422 231 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 231 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 231 G C 1.136 176.080 174.900 0.074 0.000 1.146 231 G CA 1.180 46.315 45.100 0.059 0.000 0.769 231 G HN 0.487 nan 8.290 nan 0.000 0.547 232 D N 0.332 120.746 120.400 0.023 0.000 2.144 232 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 232 D C 2.659 178.887 176.300 -0.119 0.000 0.978 232 D CA 1.394 55.366 54.000 -0.046 0.000 0.833 232 D CB -0.477 40.277 40.800 -0.077 0.000 0.961 232 D HN 0.215 nan 8.370 nan 0.000 0.470 233 T N 0.660 115.127 114.554 -0.145 0.000 2.737 233 T HA -0.132 4.217 4.350 -0.000 0.000 0.265 233 T C 1.737 176.402 174.700 -0.058 0.000 1.038 233 T CA 0.569 62.556 62.100 -0.187 0.000 1.144 233 T CB -0.466 68.330 68.868 -0.121 0.000 0.866 233 T HN 0.104 nan 8.240 nan 0.000 0.434 234 F N 1.414 121.315 119.950 -0.083 0.000 2.095 234 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 234 F C 2.106 177.876 175.800 -0.050 0.000 1.104 234 F CA 1.069 59.037 58.000 -0.053 0.000 1.232 234 F CB -0.359 38.618 39.000 -0.037 0.000 0.987 234 F HN 0.043 nan 8.300 nan 0.000 0.475 235 L N -0.051 121.284 121.223 0.187 0.000 1.989 235 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 235 L C 2.564 179.417 176.870 -0.028 0.000 1.071 235 L CA 1.725 56.624 54.840 0.099 0.000 0.749 235 L CB -0.845 41.267 42.059 0.089 0.000 0.890 235 L HN 0.215 nan 8.230 nan 0.000 0.431 236 A N -0.511 122.271 122.820 -0.064 0.000 1.883 236 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 236 A C 1.371 178.886 177.584 -0.114 0.000 1.186 236 A CA 1.468 53.449 52.037 -0.092 0.000 0.624 236 A CB -0.976 17.942 19.000 -0.136 0.000 0.822 236 A HN 0.275 nan 8.150 nan 0.000 0.444 240 A N -0.327 122.463 122.820 -0.050 0.000 1.877 240 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 240 A C 2.289 179.850 177.584 -0.038 0.000 1.186 240 A CA 2.585 54.593 52.037 -0.048 0.000 0.620 240 A CB -0.998 17.960 19.000 -0.071 0.000 0.822 240 A HN 0.542 nan 8.150 nan 0.000 0.443 241 S N -0.429 115.252 115.700 -0.032 0.000 2.359 241 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 241 S C 2.203 176.820 174.600 0.029 0.000 1.035 241 S CA 1.801 60.016 58.200 0.026 0.000 1.018 241 S CB -0.548 62.747 63.200 0.158 0.000 0.876 241 S HN 0.860 nan 8.310 nan 0.000 0.448 242 A N 1.399 124.224 122.820 0.008 0.000 1.877 242 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 242 A C 2.124 179.711 177.584 0.005 0.000 1.186 242 A CA 1.591 53.631 52.037 0.005 0.000 0.620 242 A CB -0.952 18.048 19.000 -0.001 0.000 0.822 242 A HN 0.512 nan 8.150 nan 0.000 0.443 243 L N -0.314 120.909 121.223 0.000 0.000 2.012 243 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 243 L C 2.517 179.386 176.870 -0.002 0.000 1.073 243 L CA 1.532 56.372 54.840 0.001 0.000 0.748 243 L CB -0.997 41.060 42.059 -0.003 0.000 0.891 243 L HN 0.390 nan 8.230 nan 0.000 0.431 244 L N -1.242 119.977 121.223 -0.008 0.000 2.131 244 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 244 L C 2.232 179.101 176.870 -0.001 0.000 1.092 244 L CA 1.098 55.932 54.840 -0.010 0.000 0.759 244 L CB -0.313 41.731 42.059 -0.024 0.000 0.903 244 L HN 0.235 nan 8.230 nan 0.000 0.435 245 R N -0.303 120.201 120.500 0.008 0.000 2.334 245 R HA 0.156 4.496 4.340 -0.000 0.000 0.216 245 R C 0.982 177.286 176.300 0.008 0.000 0.905 245 R CA 0.498 56.605 56.100 0.011 0.000 1.064 245 R CB 0.353 30.666 30.300 0.022 0.000 1.046 245 R HN 0.351 nan 8.270 nan 0.000 0.508 246 G N 1.764 110.568 108.800 0.006 0.000 2.323 246 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.292 246 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.292 246 G C 0.071 174.975 174.900 0.007 0.000 1.040 246 G CA 0.602 45.706 45.100 0.007 0.000 0.942 246 G HN 0.287 nan 8.290 nan 0.000 0.506 247 V N -4.186 115.732 119.914 0.006 0.000 3.167 247 V HA 0.997 5.117 4.120 -0.000 0.000 0.310 247 V C 0.540 176.637 176.094 0.006 0.000 1.207 247 V CA -0.711 61.592 62.300 0.005 0.000 1.059 247 V CB 1.488 33.312 31.823 0.002 0.000 1.079 247 V HN 1.762 nan 8.190 nan 0.000 0.446 248 A N 1.179 124.003 122.820 0.006 0.000 2.332 248 A HA 0.758 5.078 4.320 -0.000 0.000 0.258 248 A C -2.387 175.200 177.584 0.005 0.000 1.087 248 A CA -1.395 50.647 52.037 0.008 0.000 0.802 248 A CB -0.726 18.280 19.000 0.009 0.000 1.042 248 A HN 0.850 nan 8.150 nan 0.000 0.489 249 P HA 0.118 nan 4.420 nan 0.000 0.264 249 P C -0.952 176.348 177.300 -0.000 0.000 1.183 249 P CA 0.569 63.671 63.100 0.002 0.000 0.763 249 P CB 0.422 32.131 31.700 0.016 0.000 0.807 250 D N 1.310 121.700 120.400 -0.017 0.000 2.732 250 D HA 0.416 5.056 4.640 -0.000 0.000 0.292 250 D C 0.873 177.146 176.300 -0.044 0.000 1.135 250 D CA -0.854 53.133 54.000 -0.022 0.000 1.071 250 D CB -0.001 40.783 40.800 -0.026 0.000 1.457 250 D HN 0.150 nan 8.370 nan 0.000 0.547 251 A N -0.362 122.428 122.820 -0.049 0.000 1.908 251 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 251 A C 2.002 179.506 177.584 -0.133 0.000 1.181 251 A CA 1.961 53.953 52.037 -0.075 0.000 0.627 251 A CB -0.922 18.040 19.000 -0.064 0.000 0.818 251 A HN 0.491 nan 8.150 nan 0.000 0.445 252 L N -0.339 120.788 121.223 -0.160 0.000 2.083 252 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 252 L C 2.658 179.303 176.870 -0.375 0.000 1.083 252 L CA 2.105 56.769 54.840 -0.293 0.000 0.752 252 L CB -0.821 41.078 42.059 -0.267 0.000 0.899 252 L HN 0.347 nan 8.230 nan 0.000 0.433 253 A N -0.749 121.953 122.820 -0.197 0.000 1.902 253 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 253 A C 2.140 179.603 177.584 -0.202 0.000 1.181 253 A CA 2.008 53.966 52.037 -0.133 0.000 0.623 253 A CB -0.833 18.122 19.000 -0.076 0.000 0.818 253 A HN 0.439 nan 8.150 nan 0.000 0.443 254 L N -0.594 120.522 121.223 -0.179 0.000 2.141 254 L HA -0.063 4.276 4.340 -0.000 0.000 0.209 254 L C 2.927 179.691 176.870 -0.177 0.000 1.094 254 L CA 1.567 56.302 54.840 -0.175 0.000 0.763 254 L CB -0.638 41.423 42.059 0.004 0.000 0.908 254 L HN 0.385 nan 8.230 nan 0.000 0.437 255 A N -1.193 121.513 122.820 -0.189 0.000 1.873 255 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 255 A C 2.166 179.684 177.584 -0.110 0.000 1.186 255 A CA 1.625 53.564 52.037 -0.163 0.000 0.616 255 A CB -0.883 17.989 19.000 -0.214 0.000 0.823 255 A HN 0.522 nan 8.150 nan 0.000 0.442 256 H N -0.644 118.341 119.070 -0.143 0.000 2.319 256 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 256 H C 2.542 177.747 175.328 -0.205 0.000 1.092 256 H CA 0.961 56.922 56.048 -0.146 0.000 1.302 256 H CB -0.021 29.657 29.762 -0.141 0.000 1.373 256 H HN 0.553 nan 8.280 nan 0.000 0.497 257 A N 0.436 123.116 122.820 -0.234 0.000 1.940 257 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 257 A C 2.478 179.897 177.584 -0.275 0.000 1.176 257 A CA 1.952 53.668 52.037 -0.534 0.000 0.631 257 A CB -0.633 17.489 19.000 -1.464 0.000 0.814 257 A HN 0.335 nan 8.150 nan 0.000 0.446 258 S N -0.510 115.136 115.700 -0.090 0.000 2.368 258 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 258 S C 2.045 176.683 174.600 0.064 0.000 1.030 258 S CA 1.403 59.683 58.200 0.132 0.000 0.999 258 S CB -0.297 62.960 63.200 0.095 0.000 0.844 258 S HN 0.636 nan 8.310 nan 0.000 0.459 259 R N 1.130 121.643 120.500 0.021 0.000 2.092 259 R HA 0.052 4.392 4.340 -0.000 0.000 0.231 259 R C 2.521 178.833 176.300 0.020 0.000 1.119 259 R CA 1.170 57.283 56.100 0.023 0.000 0.970 259 R CB -0.405 29.911 30.300 0.026 0.000 0.864 259 R HN 0.400 nan 8.270 nan 0.000 0.440 260 A N 1.238 124.058 122.820 0.001 0.000 1.897 260 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 260 A C 2.348 179.952 177.584 0.035 0.000 1.181 260 A CA 1.361 53.396 52.037 -0.004 0.000 0.620 260 A CB -0.544 18.424 19.000 -0.054 0.000 0.821 260 A HN 0.351 nan 8.150 nan 0.000 0.443 261 A N -0.140 122.719 122.820 0.065 0.000 2.019 261 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 261 A C 2.400 180.042 177.584 0.097 0.000 1.164 261 A CA 1.845 53.950 52.037 0.113 0.000 0.644 261 A CB -0.805 18.325 19.000 0.216 0.000 0.805 261 A HN 0.977 nan 8.150 nan 0.000 0.449 262 A N 0.101 122.967 122.820 0.078 0.000 1.930 262 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 262 A C 2.081 179.701 177.584 0.058 0.000 1.175 262 A CA 1.418 53.491 52.037 0.060 0.000 0.627 262 A CB -0.539 18.488 19.000 0.045 0.000 0.815 262 A HN 0.501 nan 8.150 nan 0.000 0.443 263 I N -0.607 119.998 120.570 0.058 0.000 2.179 263 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 263 I C 2.613 178.780 176.117 0.083 0.000 1.088 263 I CA 1.781 63.117 61.300 0.060 0.000 1.357 263 I CB -0.786 37.248 38.000 0.056 0.000 1.051 263 I HN 0.237 nan 8.210 nan 0.000 0.409 264 T N 0.899 115.524 114.554 0.118 0.000 2.720 264 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 264 T C 1.952 176.722 174.700 0.118 0.000 1.037 264 T CA 1.915 64.117 62.100 0.170 0.000 1.144 264 T CB -0.453 68.562 68.868 0.246 0.000 0.864 264 T HN 0.407 nan 8.240 nan 0.000 0.444 265 V N 1.318 121.288 119.914 0.094 0.000 2.626 265 V HA -0.057 4.063 4.120 -0.000 0.000 0.252 265 V C 2.328 178.453 176.094 0.052 0.000 1.067 265 V CA 1.788 64.130 62.300 0.070 0.000 1.081 265 V CB -1.153 30.706 31.823 0.060 0.000 0.686 265 V HN 0.561 nan 8.190 nan 0.000 0.468 266 S N -0.143 115.586 115.700 0.050 0.000 2.562 266 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 266 S C 0.950 175.568 174.600 0.031 0.000 0.975 266 S CA -0.238 57.983 58.200 0.036 0.000 0.918 266 S CB -0.291 62.929 63.200 0.034 0.000 0.772 266 S HN 0.744 nan 8.310 nan 0.000 0.531 267 R N 0.466 120.986 120.500 0.034 0.000 2.832 267 R HA 0.577 4.917 4.340 -0.000 0.000 0.271 267 R C -0.610 175.694 176.300 0.006 0.000 0.996 267 R CA -0.868 55.243 56.100 0.019 0.000 0.977 267 R CB 1.268 31.579 30.300 0.018 0.000 1.168 267 R HN 0.171 nan 8.270 nan 0.000 0.482 268 R N 0.412 120.907 120.500 -0.007 0.000 2.457 268 R HA 0.541 4.881 4.340 -0.000 0.000 0.284 268 R C 0.246 176.520 176.300 -0.044 0.000 1.024 268 R CA 0.192 56.283 56.100 -0.015 0.000 1.025 268 R CB 1.489 31.784 30.300 -0.008 0.000 1.063 268 R HN 0.900 nan 8.270 nan 0.000 0.493 269 G N 0.721 109.493 108.800 -0.047 0.000 2.548 269 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.208 269 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.208 269 G C 0.010 174.816 174.900 -0.157 0.000 1.308 269 G CA -0.191 44.861 45.100 -0.080 0.000 0.924 269 G HN 0.522 nan 8.290 nan 0.000 0.540 270 T N -0.452 113.947 114.554 -0.258 0.000 3.330 270 T HA 0.340 4.690 4.350 -0.000 0.000 0.185 270 T C 2.205 176.263 174.700 -1.069 0.000 0.874 270 T CA 0.999 62.823 62.100 -0.460 0.000 1.268 270 T CB -0.542 68.194 68.868 -0.221 0.000 1.866 270 T HN 1.062 nan 8.240 nan 0.000 0.395 271 L N 2.492 123.265 121.223 -0.751 0.000 2.081 271 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 271 L C 2.357 178.928 176.870 -0.499 0.000 1.080 271 L CA 2.433 56.867 54.840 -0.676 0.000 0.754 271 L CB -0.983 40.937 42.059 -0.233 0.000 0.893 271 L HN 0.487 nan 8.230 nan 0.000 0.433 272 S N -1.241 114.262 115.700 -0.329 0.000 2.507 272 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 272 S C 1.826 176.325 174.600 -0.168 0.000 0.988 272 S CA 0.561 58.658 58.200 -0.172 0.000 0.944 272 S CB -0.621 62.526 63.200 -0.090 0.000 0.762 272 S HN 0.510 nan 8.310 nan 0.000 0.526 273 A N 0.277 122.918 122.820 -0.298 0.000 2.220 273 A HA 0.473 4.793 4.320 -0.000 0.000 0.211 273 A C 0.269 177.865 177.584 0.020 0.000 1.176 273 A CA -0.350 51.602 52.037 -0.142 0.000 0.834 273 A CB -0.302 18.621 19.000 -0.128 0.000 0.868 273 A HN 0.410 nan 8.150 nan 0.000 0.488 274 F N 0.677 120.631 119.950 0.007 0.000 2.459 274 F HA 0.400 4.927 4.527 -0.000 0.000 0.346 274 F C -2.112 173.688 175.800 -0.001 0.000 1.128 274 F CA -2.980 55.021 58.000 0.003 0.000 1.268 274 F CB -0.446 38.552 39.000 -0.003 0.000 1.161 274 F HN -0.067 nan 8.300 nan 0.000 0.583 275 P HA 0.169 nan 4.420 nan 0.000 0.268 275 P C 0.099 177.447 177.300 0.080 0.000 1.205 275 P CA -0.047 63.110 63.100 0.094 0.000 0.771 275 P CB 0.518 32.246 31.700 0.045 0.000 0.858 276 G N 0.953 109.784 108.800 0.050 0.000 2.562 276 G HA2 0.163 4.123 3.960 -0.000 0.000 0.275 276 G HA3 0.163 4.123 3.960 -0.000 0.000 0.275 276 G C 1.063 175.971 174.900 0.014 0.000 1.196 276 G CA -0.382 44.740 45.100 0.037 0.000 0.908 276 G HN 0.375 nan 8.290 nan 0.000 0.524 277 S N -0.241 115.463 115.700 0.008 0.000 2.365 277 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 277 S C 2.457 177.048 174.600 -0.016 0.000 1.039 277 S CA 1.379 59.574 58.200 -0.008 0.000 1.033 277 S CB -0.210 62.986 63.200 -0.007 0.000 0.887 277 S HN 0.589 nan 8.310 nan 0.000 0.447 278 R N 0.834 121.328 120.500 -0.010 0.000 2.075 278 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 278 R C 2.379 178.668 176.300 -0.019 0.000 1.126 278 R CA 1.317 57.409 56.100 -0.014 0.000 0.963 278 R CB -0.279 30.016 30.300 -0.008 0.000 0.858 278 R HN 0.540 nan 8.270 nan 0.000 0.435 279 E N 0.714 120.907 120.200 -0.012 0.000 2.077 279 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 279 E C 2.066 178.647 176.600 -0.032 0.000 0.989 279 E CA 1.023 57.414 56.400 -0.014 0.000 0.800 279 E CB -0.103 29.598 29.700 0.001 0.000 0.746 279 E HN 0.295 nan 8.360 nan 0.000 0.452 280 L N 0.567 121.767 121.223 -0.038 0.000 2.056 280 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 280 L C 2.616 179.430 176.870 -0.092 0.000 1.078 280 L CA 0.923 55.723 54.840 -0.068 0.000 0.749 280 L CB -0.465 41.556 42.059 -0.063 0.000 0.901 280 L HN 0.143 nan 8.230 nan 0.000 0.433 281 A N 0.148 122.926 122.820 -0.070 0.000 1.883 281 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 281 A C 2.520 180.057 177.584 -0.079 0.000 1.186 281 A CA 1.893 53.885 52.037 -0.074 0.000 0.624 281 A CB -0.821 18.150 19.000 -0.049 0.000 0.822 281 A HN 0.402 nan 8.150 nan 0.000 0.444 282 A N -0.950 121.835 122.820 -0.058 0.000 1.933 282 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 282 A C 2.115 179.661 177.584 -0.064 0.000 1.175 282 A CA 1.732 53.740 52.037 -0.048 0.000 0.628 282 A CB -0.546 18.436 19.000 -0.029 0.000 0.814 282 A HN 0.534 nan 8.150 nan 0.000 0.444 283 L N -0.444 120.729 121.223 -0.083 0.000 2.056 283 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 283 L C 2.179 178.911 176.870 -0.230 0.000 1.078 283 L CA 1.540 56.319 54.840 -0.101 0.000 0.749 283 L CB -0.404 41.600 42.059 -0.093 0.000 0.901 283 L HN 0.397 nan 8.230 nan 0.000 0.433 284 L N -1.114 119.908 121.223 -0.334 0.000 2.478 284 L HA -0.018 4.322 4.340 -0.000 0.000 0.223 284 L C 1.104 177.772 176.870 -0.337 0.000 1.140 284 L CA 0.559 55.035 54.840 -0.606 0.000 0.842 284 L CB -0.913 40.905 42.059 -0.402 0.000 0.953 284 L HN 0.417 nan 8.230 nan 0.000 0.452 285 T N 0.000 114.466 114.554 -0.147 0.000 3.816 285 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 285 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 285 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658