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 3a37_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTVEPNLHSL ITSTTHKWIF VGGKGGVGKT TSSCSIAIQM ALSQPNKQFL DATA SEQUENCE LISTDPAHNL SDAFGEKFGK DARKVTGMNN LSCMEIDPSA ALKDMNDMAV DATA SEQUENCE SRANNNXXXX XXXXXXSLLQ GGALADLTGS IPGIDEALSF MEVMKHIKRQ DATA SEQUENCE EQDEGETFDT VIFDTAPTGH TLRFLQLPNT LSKLLEKFGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXDI SGKLNELKAN VETIRQQFTD PDLTTFVCVC ISEFLSLYET DATA SEQUENCE ERLIQELISY DMDVNSIIVN QLLFAENDQE HNCKRCQARW KMQKKYLDQI DATA SEQUENCE DELYEDFHVV KMPLCAGEIR GLNNLTKFSQ FLNKEYNPIT DGKVIYEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.881 176.870 0.018 0.000 1.165 3 L CA 0.000 54.852 54.840 0.019 0.000 0.813 3 L CB 0.000 42.072 42.059 0.022 0.000 0.961 4 T N 1.986 116.553 114.554 0.023 0.000 2.932 4 T HA 0.315 4.666 4.350 0.000 0.000 0.312 4 T C 0.339 175.052 174.700 0.021 0.000 1.071 4 T CA -0.080 62.034 62.100 0.024 0.000 1.128 4 T CB 1.406 70.293 68.868 0.032 0.000 0.984 4 T HN 0.419 nan 8.240 nan 0.000 0.549 5 V N 4.346 124.259 119.914 -0.001 0.000 2.408 5 V HA 0.138 4.258 4.120 0.000 0.000 0.267 5 V C 0.852 176.966 176.094 0.034 0.000 1.047 5 V CA -0.571 61.697 62.300 -0.053 0.000 0.937 5 V CB 0.422 32.122 31.823 -0.206 0.000 0.999 5 V HN 0.834 nan 8.190 nan 0.000 0.472 6 E N 7.224 127.504 120.200 0.134 0.000 2.481 6 E HA 0.011 4.362 4.350 0.000 0.000 0.263 6 E C -1.968 174.787 176.600 0.259 0.000 0.992 6 E CA -0.936 55.575 56.400 0.185 0.000 0.938 6 E CB 0.604 30.419 29.700 0.191 0.000 0.933 6 E HN 0.498 nan 8.360 nan 0.000 0.453 7 P HA 0.064 nan 4.420 nan 0.000 0.214 7 P C -1.455 175.942 177.300 0.162 0.000 1.826 7 P CA 0.019 63.227 63.100 0.180 0.000 0.977 7 P CB -0.245 31.538 31.700 0.139 0.000 1.930 8 N N -0.295 118.510 118.700 0.174 0.000 3.179 8 N HA 0.214 4.954 4.740 0.000 0.000 0.250 8 N C -0.382 175.109 175.510 -0.032 0.000 1.507 8 N CA -0.932 52.169 53.050 0.084 0.000 0.883 8 N CB 0.243 38.778 38.487 0.080 0.000 1.435 8 N HN -0.189 nan 8.380 nan 0.000 0.532 9 L N -0.094 121.093 121.223 -0.060 0.000 2.818 9 L HA 0.271 4.612 4.340 0.000 0.000 0.243 9 L C 1.368 178.165 176.870 -0.122 0.000 1.185 9 L CA -0.171 54.571 54.840 -0.163 0.000 0.988 9 L CB -0.693 41.293 42.059 -0.121 0.000 1.292 9 L HN 0.720 nan 8.230 nan 0.000 0.519 10 H N 1.694 120.685 119.070 -0.133 0.000 2.252 10 H HA -0.267 4.289 4.556 0.000 0.000 0.292 10 H C 2.363 177.629 175.328 -0.103 0.000 1.082 10 H CA 2.374 58.366 56.048 -0.092 0.000 1.229 10 H CB -0.004 29.731 29.762 -0.046 0.000 1.353 10 H HN 0.375 nan 8.280 nan 0.000 0.488 11 S N 0.062 115.609 115.700 -0.257 0.000 2.419 11 S HA -0.174 4.296 4.470 0.000 0.000 0.235 11 S C 2.353 176.799 174.600 -0.256 0.000 1.019 11 S CA 1.405 59.436 58.200 -0.283 0.000 0.982 11 S CB -0.688 62.453 63.200 -0.100 0.000 0.789 11 S HN 0.503 nan 8.310 nan 0.000 0.490 12 L N 0.646 121.701 121.223 -0.281 0.000 2.034 12 L HA 0.168 4.508 4.340 0.000 0.000 0.203 12 L C 2.458 179.180 176.870 -0.247 0.000 1.074 12 L CA 1.227 55.881 54.840 -0.309 0.000 0.748 12 L CB -0.359 41.508 42.059 -0.322 0.000 0.905 12 L HN 0.284 nan 8.230 nan 0.000 0.439 13 I N -0.292 120.147 120.570 -0.219 0.000 2.315 13 I HA -0.334 3.836 4.170 0.000 0.000 0.251 13 I C 2.259 178.274 176.117 -0.170 0.000 1.125 13 I CA 1.598 62.787 61.300 -0.186 0.000 1.392 13 I CB -0.309 37.603 38.000 -0.146 0.000 1.065 13 I HN 0.309 nan 8.210 nan 0.000 0.424 14 T N -0.532 113.883 114.554 -0.232 0.000 3.009 14 T HA -0.017 4.334 4.350 0.000 0.000 0.258 14 T C 1.025 175.662 174.700 -0.105 0.000 1.063 14 T CA 0.415 62.386 62.100 -0.215 0.000 1.139 14 T CB -0.058 68.528 68.868 -0.470 0.000 0.890 14 T HN 0.367 nan 8.240 nan 0.000 0.471 15 S N 1.981 117.627 115.700 -0.089 0.000 2.571 15 S HA -0.054 4.416 4.470 0.000 0.000 0.298 15 S C 1.139 175.783 174.600 0.073 0.000 1.280 15 S CA 0.789 59.004 58.200 0.026 0.000 1.052 15 S CB 0.422 63.689 63.200 0.111 0.000 0.799 15 S HN 0.557 nan 8.310 nan 0.000 0.501 16 T N 0.644 115.245 114.554 0.079 0.000 3.200 16 T HA 0.236 4.587 4.350 0.000 0.000 0.284 16 T C 1.013 175.745 174.700 0.053 0.000 1.009 16 T CA 0.225 62.361 62.100 0.060 0.000 0.907 16 T CB 0.272 69.160 68.868 0.033 0.000 1.120 16 T HN 0.589 nan 8.240 nan 0.000 0.534 17 T N 0.464 115.071 114.554 0.088 0.000 3.018 17 T HA 0.216 4.566 4.350 0.000 0.000 0.246 17 T C 0.153 174.835 174.700 -0.031 0.000 1.026 17 T CA 0.102 62.209 62.100 0.013 0.000 1.081 17 T CB -0.144 68.704 68.868 -0.034 0.000 0.970 17 T HN 0.543 nan 8.240 nan 0.000 0.475 18 H N 1.009 120.085 119.070 0.011 0.000 2.629 18 H HA 0.434 4.990 4.556 0.000 0.000 0.357 18 H C 0.957 176.234 175.328 -0.085 0.000 1.121 18 H CA 0.394 56.445 56.048 0.005 0.000 1.406 18 H CB 0.975 30.748 29.762 0.018 0.000 1.456 18 H HN 0.149 nan 8.280 nan 0.000 0.579 19 K N 1.203 121.548 120.400 -0.091 0.000 2.538 19 K HA 0.125 4.445 4.320 0.000 0.000 0.215 19 K C -0.911 175.086 176.600 -1.005 0.000 1.345 19 K CA -0.033 55.907 56.287 -0.579 0.000 0.985 19 K CB 0.962 33.045 32.500 -0.695 0.000 1.116 19 K HN 0.493 nan 8.250 nan 0.000 0.582 20 W N 1.887 123.315 121.300 0.213 0.000 2.687 20 W HA 0.492 5.153 4.660 0.001 0.000 0.328 20 W C -0.871 175.721 176.519 0.121 0.000 1.012 20 W CA -0.450 56.998 57.345 0.173 0.000 1.262 20 W CB 0.757 30.281 29.460 0.106 0.000 1.331 20 W HN -0.234 nan 8.180 nan 0.000 0.433 21 I N 3.533 124.202 120.570 0.165 0.000 2.389 21 I HA 0.461 4.631 4.170 0.000 0.000 0.288 21 I C -0.802 175.289 176.117 -0.043 0.000 0.999 21 I CA -0.926 60.432 61.300 0.097 0.000 1.129 21 I CB 1.129 39.134 38.000 0.008 0.000 1.288 21 I HN 0.181 nan 8.210 nan 0.000 0.444 22 F N 5.016 124.898 119.950 -0.113 0.000 2.458 22 F HA 0.587 5.115 4.527 0.001 0.000 0.330 22 F C -0.008 175.381 175.800 -0.686 0.000 1.082 22 F CA -0.875 56.935 58.000 -0.316 0.000 0.995 22 F CB 2.030 40.795 39.000 -0.391 0.000 1.170 22 F HN 0.007 nan 8.300 nan 0.000 0.478 23 V N 2.368 122.040 119.914 -0.404 0.000 2.419 23 V HA 0.696 4.817 4.120 0.000 0.000 0.287 23 V C 0.005 175.938 176.094 -0.269 0.000 1.017 23 V CA -0.617 61.449 62.300 -0.391 0.000 0.844 23 V CB 0.946 32.674 31.823 -0.159 0.000 1.011 23 V HN 0.917 nan 8.190 nan 0.000 0.429 24 G N 1.934 110.594 108.800 -0.234 0.000 2.600 24 G HA2 0.845 4.805 3.960 0.000 0.000 0.303 24 G HA3 0.845 4.805 3.960 0.000 0.000 0.303 24 G C -0.246 174.800 174.900 0.243 0.000 1.253 24 G CA -0.759 44.486 45.100 0.242 0.000 0.974 24 G HN 1.257 nan 8.290 nan 0.000 0.483 25 G N -0.042 108.868 108.800 0.185 0.000 1.882 25 G HA2 0.332 4.292 3.960 0.000 0.000 0.256 25 G HA3 0.332 4.292 3.960 0.000 0.000 0.256 25 G C -0.689 174.256 174.900 0.075 0.000 2.065 25 G CA -0.756 44.414 45.100 0.116 0.000 0.882 25 G HN 0.599 nan 8.290 nan 0.000 0.574 26 K N 1.208 121.643 120.400 0.059 0.000 2.202 26 K HA 0.652 4.972 4.320 0.000 0.000 0.264 26 K C 0.841 177.456 176.600 0.024 0.000 1.010 26 K CA 1.046 57.355 56.287 0.037 0.000 0.940 26 K CB 0.968 33.483 32.500 0.025 0.000 0.983 26 K HN 2.034 nan 8.250 nan 0.000 0.475 27 G N 0.832 109.643 108.800 0.020 0.000 2.699 27 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 27 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 27 G C 0.038 174.947 174.900 0.015 0.000 1.301 27 G CA -0.571 44.538 45.100 0.014 0.000 0.816 27 G HN 0.787 nan 8.290 nan 0.000 0.595 28 G N -0.367 108.440 108.800 0.012 0.000 3.213 28 G HA2 0.533 4.493 3.960 0.000 0.000 0.263 28 G HA3 0.533 4.493 3.960 0.000 0.000 0.263 28 G C 1.418 176.323 174.900 0.009 0.000 0.829 28 G CA 1.154 46.259 45.100 0.008 0.000 1.983 28 G HN 2.030 nan 8.290 nan 0.000 0.616 29 V N -0.571 119.352 119.914 0.015 0.000 2.599 29 V HA 0.565 4.685 4.120 0.000 0.000 0.245 29 V C 1.431 177.539 176.094 0.022 0.000 1.046 29 V CA 1.261 63.573 62.300 0.021 0.000 1.065 29 V CB 0.003 31.842 31.823 0.027 0.000 0.703 29 V HN 1.048 nan 8.190 nan 0.000 0.464 30 G N 0.128 108.938 108.800 0.016 0.000 2.332 30 G HA2 -0.113 3.848 3.960 0.000 0.000 0.216 30 G HA3 -0.113 3.848 3.960 0.000 0.000 0.216 30 G C 0.691 175.599 174.900 0.014 0.000 1.041 30 G CA 0.259 45.364 45.100 0.009 0.000 0.836 30 G HN 0.335 nan 8.290 nan 0.000 0.530 31 K N 0.491 120.900 120.400 0.015 0.000 2.020 31 K HA -0.124 4.197 4.320 0.000 0.000 0.212 31 K C 2.298 178.892 176.600 -0.011 0.000 1.050 31 K CA 2.371 58.667 56.287 0.015 0.000 0.929 31 K CB -0.546 31.973 32.500 0.031 0.000 0.714 31 K HN 0.318 nan 8.250 nan 0.000 0.443 32 T N 0.685 115.223 114.554 -0.026 0.000 2.674 32 T HA -0.116 4.234 4.350 0.000 0.000 0.265 32 T C 1.931 176.576 174.700 -0.092 0.000 1.039 32 T CA 2.183 64.247 62.100 -0.060 0.000 1.150 32 T CB -0.602 68.225 68.868 -0.069 0.000 0.864 32 T HN 0.378 nan 8.240 nan 0.000 0.427 33 T N 2.046 116.546 114.554 -0.090 0.000 2.699 33 T HA -0.122 4.229 4.350 0.000 0.000 0.268 33 T C 2.403 177.092 174.700 -0.019 0.000 1.036 33 T CA 1.534 63.573 62.100 -0.100 0.000 1.147 33 T CB -0.469 68.327 68.868 -0.120 0.000 0.862 33 T HN 0.308 nan 8.240 nan 0.000 0.446 34 S N 1.127 116.839 115.700 0.020 0.000 2.383 34 S HA -0.075 4.395 4.470 0.000 0.000 0.227 34 S C 2.506 177.093 174.600 -0.021 0.000 1.026 34 S CA 0.941 59.163 58.200 0.037 0.000 0.981 34 S CB -0.344 62.879 63.200 0.040 0.000 0.818 34 S HN 0.440 nan 8.310 nan 0.000 0.472 35 S N 0.987 116.658 115.700 -0.049 0.000 2.351 35 S HA -0.157 4.314 4.470 0.000 0.000 0.220 35 S C 2.227 176.782 174.600 -0.076 0.000 1.035 35 S CA 1.365 59.522 58.200 -0.072 0.000 1.031 35 S CB -0.648 62.505 63.200 -0.078 0.000 0.928 35 S HN 0.634 nan 8.310 nan 0.000 0.433 36 C N 1.598 120.838 119.300 -0.099 0.000 2.393 36 C HA -0.086 4.374 4.460 0.000 0.000 0.276 36 C C 3.085 178.054 174.990 -0.035 0.000 1.215 36 C CA 1.127 60.087 59.018 -0.097 0.000 1.743 36 C CB -1.610 25.919 27.740 -0.353 0.000 2.044 36 C HN 0.585 nan 8.230 nan 0.000 0.464 37 S N 1.162 116.842 115.700 -0.034 0.000 2.353 37 S HA -0.149 4.321 4.470 0.000 0.000 0.222 37 S C 1.640 176.205 174.600 -0.058 0.000 1.035 37 S CA 1.694 59.889 58.200 -0.008 0.000 1.025 37 S CB -0.490 62.747 63.200 0.062 0.000 0.902 37 S HN 0.581 nan 8.310 nan 0.000 0.440 38 I N 1.967 122.493 120.570 -0.072 0.000 2.127 38 I HA -0.263 3.907 4.170 0.000 0.000 0.241 38 I C 2.823 178.843 176.117 -0.162 0.000 1.075 38 I CA 1.219 62.452 61.300 -0.113 0.000 1.334 38 I CB -0.688 37.249 38.000 -0.106 0.000 1.040 38 I HN 0.289 nan 8.210 nan 0.000 0.405 39 A N 1.242 123.979 122.820 -0.137 0.000 1.865 39 A HA -0.215 4.105 4.320 0.000 0.000 0.217 39 A C 2.315 179.772 177.584 -0.213 0.000 1.191 39 A CA 1.791 53.724 52.037 -0.174 0.000 0.623 39 A CB -0.968 17.982 19.000 -0.083 0.000 0.826 39 A HN 0.379 nan 8.150 nan 0.000 0.444 40 I N -1.097 119.418 120.570 -0.092 0.000 2.127 40 I HA -0.317 3.853 4.170 0.000 0.000 0.241 40 I C 2.821 178.846 176.117 -0.154 0.000 1.075 40 I CA 1.984 63.239 61.300 -0.074 0.000 1.334 40 I CB -0.415 37.596 38.000 0.018 0.000 1.040 40 I HN 0.390 nan 8.210 nan 0.000 0.405 41 Q N 0.532 120.242 119.800 -0.150 0.000 2.135 41 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 41 Q C 2.184 178.045 176.000 -0.230 0.000 0.981 41 Q CA 1.900 57.607 55.803 -0.159 0.000 0.856 41 Q CB -0.113 28.544 28.738 -0.135 0.000 0.902 41 Q HN 0.423 nan 8.270 nan 0.000 0.425 42 M N -1.283 118.096 119.600 -0.368 0.000 2.077 42 M HA -0.114 4.366 4.480 0.000 0.000 0.261 42 M C 2.165 178.008 176.300 -0.762 0.000 1.070 42 M CA 1.463 56.421 55.300 -0.570 0.000 1.125 42 M CB -0.526 31.581 32.600 -0.822 0.000 1.339 42 M HN 0.345 nan 8.290 nan 0.000 0.409 43 A N 0.423 122.700 122.820 -0.906 0.000 1.908 43 A HA -0.149 4.171 4.320 0.000 0.000 0.218 43 A C 2.087 179.594 177.584 -0.129 0.000 1.181 43 A CA 1.427 53.166 52.037 -0.496 0.000 0.627 43 A CB -0.971 17.896 19.000 -0.221 0.000 0.818 43 A HN 0.462 nan 8.150 nan 0.000 0.445 44 L N -0.939 120.201 121.223 -0.139 0.000 2.201 44 L HA -0.094 4.246 4.340 0.000 0.000 0.212 44 L C 2.715 179.561 176.870 -0.040 0.000 1.105 44 L CA 1.363 56.165 54.840 -0.063 0.000 0.775 44 L CB -0.121 41.898 42.059 -0.065 0.000 0.913 44 L HN 0.456 nan 8.230 nan 0.000 0.440 45 S N -1.343 114.319 115.700 -0.064 0.000 2.501 45 S HA 0.018 4.488 4.470 0.000 0.000 0.220 45 S C 0.979 175.589 174.600 0.017 0.000 0.997 45 S CA 0.341 58.525 58.200 -0.026 0.000 0.919 45 S CB 0.160 63.332 63.200 -0.047 0.000 0.778 45 S HN 0.401 nan 8.310 nan 0.000 0.523 46 Q N 0.317 120.152 119.800 0.059 0.000 3.075 46 Q HA 0.278 4.618 4.340 0.000 0.000 0.318 46 Q C -2.314 173.791 176.000 0.175 0.000 0.907 46 Q CA -1.604 54.284 55.803 0.141 0.000 0.882 46 Q CB 1.605 30.496 28.738 0.255 0.000 1.386 46 Q HN 0.214 nan 8.270 nan 0.000 0.408 47 P HA -0.239 nan 4.420 nan 0.000 0.217 47 P C 0.926 178.262 177.300 0.061 0.000 1.148 47 P CA 1.293 64.440 63.100 0.078 0.000 0.828 47 P CB 0.149 31.874 31.700 0.041 0.000 0.783 48 N N -0.392 118.335 118.700 0.046 0.000 2.289 48 N HA -0.132 4.608 4.740 0.000 0.000 0.184 48 N C 0.537 176.037 175.510 -0.016 0.000 1.016 48 N CA 1.247 54.304 53.050 0.012 0.000 0.872 48 N CB -0.385 38.107 38.487 0.008 0.000 0.973 48 N HN 0.229 nan 8.380 nan 0.000 0.433 49 K N -0.277 120.116 120.400 -0.011 0.000 2.210 49 K HA 0.311 4.631 4.320 0.000 0.000 0.236 49 K C -0.072 176.396 176.600 -0.221 0.000 1.016 49 K CA -0.736 55.455 56.287 -0.160 0.000 0.913 49 K CB 0.926 33.254 32.500 -0.287 0.000 1.141 49 K HN -0.083 nan 8.250 nan 0.000 0.462 50 Q N 0.853 120.409 119.800 -0.407 0.000 2.312 50 Q HA 0.442 4.782 4.340 0.000 0.000 0.263 50 Q C -1.248 174.471 176.000 -0.469 0.000 0.995 50 Q CA -0.380 55.264 55.803 -0.266 0.000 0.853 50 Q CB 1.432 30.058 28.738 -0.186 0.000 1.300 50 Q HN 0.400 nan 8.270 nan 0.000 0.448 51 F N 1.224 121.252 119.950 0.131 0.000 2.551 51 F HA 0.518 5.045 4.527 0.000 0.000 0.316 51 F C -0.198 175.574 175.800 -0.046 0.000 1.089 51 F CA -0.770 57.257 58.000 0.045 0.000 0.915 51 F CB 1.820 40.794 39.000 -0.043 0.000 1.186 51 F HN 0.201 nan 8.300 nan 0.000 0.456 52 L N 4.564 125.696 121.223 -0.153 0.000 2.356 52 L HA 0.593 4.933 4.340 0.000 0.000 0.277 52 L C -1.774 174.864 176.870 -0.386 0.000 0.996 52 L CA -1.103 53.407 54.840 -0.549 0.000 0.822 52 L CB 1.829 43.102 42.059 -1.310 0.000 1.256 52 L HN 0.615 nan 8.230 nan 0.000 0.413 53 L N 6.757 127.780 121.223 -0.334 0.000 2.295 53 L HA 0.528 4.869 4.340 0.000 0.000 0.281 53 L C -0.765 175.904 176.870 -0.335 0.000 1.018 53 L CA 0.007 54.674 54.840 -0.287 0.000 0.841 53 L CB 0.919 42.873 42.059 -0.175 0.000 1.218 53 L HN 0.411 nan 8.230 nan 0.000 0.424 54 I N 3.134 123.466 120.570 -0.396 0.000 2.428 54 I HA 0.443 4.613 4.170 0.000 0.000 0.296 54 I C 0.249 176.244 176.117 -0.204 0.000 0.985 54 I CA -0.403 60.697 61.300 -0.333 0.000 1.260 54 I CB 1.866 39.609 38.000 -0.428 0.000 1.389 54 I HN 0.649 nan 8.210 nan 0.000 0.484 55 S N 2.506 118.127 115.700 -0.131 0.000 2.634 55 S HA 0.540 5.010 4.470 0.000 0.000 0.296 55 S C 0.137 174.734 174.600 -0.005 0.000 1.104 55 S CA -0.254 57.915 58.200 -0.052 0.000 0.920 55 S CB 2.061 65.224 63.200 -0.062 0.000 1.111 55 S HN 0.679 nan 8.310 nan 0.000 0.493 56 T N 0.908 115.490 114.554 0.047 0.000 2.969 56 T HA 0.218 4.569 4.350 0.000 0.000 0.258 56 T C -0.525 174.223 174.700 0.080 0.000 0.962 56 T CA -0.203 61.940 62.100 0.071 0.000 0.903 56 T CB -0.044 68.895 68.868 0.119 0.000 1.177 56 T HN 0.669 nan 8.240 nan 0.000 0.511 57 D N 2.922 123.368 120.400 0.077 0.000 2.426 57 D HA 0.060 4.700 4.640 0.000 0.000 0.261 57 D C -1.719 174.658 176.300 0.128 0.000 1.245 57 D CA -1.620 52.433 54.000 0.088 0.000 0.917 57 D CB 1.437 42.281 40.800 0.073 0.000 1.123 57 D HN 0.076 nan 8.370 nan 0.000 0.508 58 P HA -0.109 nan 4.420 nan 0.000 0.219 58 P C 0.786 178.213 177.300 0.213 0.000 1.146 58 P CA 1.215 64.422 63.100 0.178 0.000 0.808 58 P CB 0.135 31.897 31.700 0.103 0.000 0.779 59 A N -1.192 121.712 122.820 0.140 0.000 2.259 59 A HA -0.179 4.141 4.320 0.000 0.000 0.212 59 A C 0.294 177.997 177.584 0.200 0.000 1.178 59 A CA 0.496 52.595 52.037 0.104 0.000 0.734 59 A CB -1.574 17.468 19.000 0.070 0.000 0.774 59 A HN 0.371 nan 8.150 nan 0.000 0.481 60 H N -0.438 118.662 119.070 0.049 0.000 2.702 60 H HA -0.141 4.415 4.556 0.000 0.000 0.328 60 H C 0.821 176.187 175.328 0.064 0.000 1.111 60 H CA 0.193 56.282 56.048 0.069 0.000 1.109 60 H CB -0.954 28.857 29.762 0.081 0.000 1.606 60 H HN 0.895 nan 8.280 nan 0.000 0.399 61 N N 1.183 119.959 118.700 0.126 0.000 2.250 61 N HA -0.068 4.672 4.740 0.000 0.000 0.181 61 N C 1.794 177.326 175.510 0.037 0.000 1.017 61 N CA 0.652 53.741 53.050 0.064 0.000 0.866 61 N CB -0.210 38.293 38.487 0.026 0.000 0.985 61 N HN 0.493 nan 8.380 nan 0.000 0.429 62 L N 0.681 121.919 121.223 0.025 0.000 2.131 62 L HA -0.047 4.293 4.340 0.000 0.000 0.210 62 L C 2.377 179.368 176.870 0.201 0.000 1.092 62 L CA 0.873 55.716 54.840 0.004 0.000 0.759 62 L CB -0.367 41.626 42.059 -0.109 0.000 0.903 62 L HN 0.151 nan 8.230 nan 0.000 0.435 63 S N -0.154 115.731 115.700 0.308 0.000 2.355 63 S HA -0.212 4.258 4.470 0.000 0.000 0.222 63 S C 1.594 176.363 174.600 0.282 0.000 1.031 63 S CA 1.630 60.110 58.200 0.467 0.000 0.993 63 S CB -0.239 63.188 63.200 0.378 0.000 0.859 63 S HN 0.579 nan 8.310 nan 0.000 0.453 64 D N 1.400 121.904 120.400 0.173 0.000 2.219 64 D HA 0.006 4.646 4.640 0.000 0.000 0.205 64 D C 1.773 178.102 176.300 0.048 0.000 0.970 64 D CA 1.105 55.164 54.000 0.097 0.000 0.851 64 D CB -0.173 40.666 40.800 0.065 0.000 0.943 64 D HN 0.314 nan 8.370 nan 0.000 0.488 65 A N -0.538 122.286 122.820 0.007 0.000 1.872 65 A HA 0.005 4.326 4.320 0.000 0.000 0.214 65 A C 1.795 179.278 177.584 -0.169 0.000 1.187 65 A CA 0.833 52.780 52.037 -0.150 0.000 0.614 65 A CB -0.859 17.957 19.000 -0.306 0.000 0.826 65 A HN 0.320 nan 8.150 nan 0.000 0.442 66 F N -0.863 119.146 119.950 0.097 0.000 2.569 66 F HA 0.307 4.834 4.527 0.000 0.000 0.295 66 F C 1.944 177.811 175.800 0.110 0.000 1.115 66 F CA 0.636 58.712 58.000 0.127 0.000 1.450 66 F CB -0.053 39.100 39.000 0.255 0.000 1.107 66 F HN 0.391 nan 8.300 nan 0.000 0.563 67 G N 0.650 109.609 108.800 0.266 0.000 2.132 67 G HA2 -0.222 3.738 3.960 0.000 0.000 0.228 67 G HA3 -0.222 3.738 3.960 0.000 0.000 0.228 67 G C 0.074 175.034 174.900 0.099 0.000 1.000 67 G CA 0.110 45.298 45.100 0.147 0.000 0.693 67 G HN 0.379 nan 8.290 nan 0.000 0.515 68 E N -1.028 119.237 120.200 0.108 0.000 2.428 68 E HA 0.647 4.997 4.350 0.000 0.000 0.259 68 E C -0.527 175.916 176.600 -0.261 0.000 0.930 68 E CA -1.119 55.182 56.400 -0.166 0.000 0.823 68 E CB 1.572 31.016 29.700 -0.428 0.000 1.403 68 E HN 0.072 nan 8.360 nan 0.000 0.415 69 K N 1.388 121.496 120.400 -0.487 0.000 2.483 69 K HA 0.380 4.700 4.320 0.000 0.000 0.256 69 K C -1.660 174.645 176.600 -0.491 0.000 0.961 69 K CA -0.249 55.861 56.287 -0.296 0.000 0.873 69 K CB 0.455 32.877 32.500 -0.130 0.000 1.107 69 K HN 0.240 nan 8.250 nan 0.000 0.432 70 F N 0.967 120.921 119.950 0.007 0.000 2.541 70 F HA 0.702 5.229 4.527 0.000 0.000 0.331 70 F C 1.062 176.813 175.800 -0.082 0.000 1.057 70 F CA -0.484 57.492 58.000 -0.040 0.000 0.975 70 F CB 2.090 41.057 39.000 -0.055 0.000 1.246 70 F HN 0.603 nan 8.300 nan 0.000 0.484 71 G N 0.275 109.145 108.800 0.117 0.000 3.039 71 G HA2 0.267 4.227 3.960 0.000 0.000 0.202 71 G HA3 0.267 4.227 3.960 0.000 0.000 0.202 71 G C -0.095 174.817 174.900 0.020 0.000 1.151 71 G CA -0.762 44.355 45.100 0.028 0.000 0.836 71 G HN 0.431 nan 8.290 nan 0.000 0.598 72 K N 0.413 120.825 120.400 0.020 0.000 2.365 72 K HA 0.079 4.400 4.320 0.000 0.000 0.199 72 K C -0.425 176.165 176.600 -0.016 0.000 1.045 72 K CA 0.690 56.982 56.287 0.008 0.000 0.962 72 K CB 0.097 32.578 32.500 -0.032 0.000 0.759 72 K HN 0.293 nan 8.250 nan 0.000 0.469 73 D N 1.352 121.754 120.400 0.004 0.000 2.303 73 D HA 0.233 4.874 4.640 0.000 0.000 0.236 73 D C -0.373 175.960 176.300 0.055 0.000 1.068 73 D CA -0.229 53.780 54.000 0.015 0.000 0.830 73 D CB 1.611 42.416 40.800 0.007 0.000 1.109 73 D HN 0.031 nan 8.370 nan 0.000 0.496 74 A N 3.638 126.501 122.820 0.072 0.000 2.555 74 A HA 0.173 4.493 4.320 0.000 0.000 0.233 74 A C 0.334 177.991 177.584 0.123 0.000 1.060 74 A CA 0.305 52.404 52.037 0.103 0.000 0.759 74 A CB 0.329 19.451 19.000 0.202 0.000 0.995 74 A HN 0.567 nan 8.150 nan 0.000 0.506 75 R N 1.536 122.131 120.500 0.158 0.000 2.508 75 R HA 0.183 4.523 4.340 0.000 0.000 0.283 75 R C -1.147 175.253 176.300 0.166 0.000 1.120 75 R CA -0.750 55.438 56.100 0.146 0.000 0.958 75 R CB 1.895 32.271 30.300 0.128 0.000 1.215 75 R HN 0.818 nan 8.270 nan 0.000 0.427 76 K N 1.541 122.000 120.400 0.097 0.000 2.485 76 K HA 0.067 4.387 4.320 0.000 0.000 0.277 76 K C 0.189 176.824 176.600 0.058 0.000 0.990 76 K CA -0.002 56.324 56.287 0.066 0.000 0.994 76 K CB 0.737 33.258 32.500 0.036 0.000 0.906 76 K HN 0.210 nan 8.250 nan 0.000 0.488 77 V N 3.612 123.517 119.914 -0.014 0.000 2.485 77 V HA -0.057 4.063 4.120 0.000 0.000 0.287 77 V C 0.523 176.572 176.094 -0.075 0.000 1.022 77 V CA 0.192 62.435 62.300 -0.095 0.000 1.067 77 V CB 0.621 32.195 31.823 -0.416 0.000 0.967 77 V HN 0.745 nan 8.190 nan 0.000 0.479 78 T N 5.412 119.934 114.554 -0.053 0.000 2.778 78 T HA 0.321 4.671 4.350 0.000 0.000 0.282 78 T C 1.192 175.874 174.700 -0.030 0.000 0.983 78 T CA 1.348 63.424 62.100 -0.040 0.000 1.193 78 T CB -0.038 68.805 68.868 -0.040 0.000 0.938 78 T HN 1.349 nan 8.240 nan 0.000 0.523 79 G N 3.349 112.135 108.800 -0.022 0.000 2.211 79 G HA2 -0.159 3.801 3.960 0.000 0.000 0.201 79 G HA3 -0.159 3.801 3.960 0.000 0.000 0.201 79 G C 0.046 174.938 174.900 -0.014 0.000 0.997 79 G CA -0.513 44.580 45.100 -0.012 0.000 0.652 79 G HN 0.541 nan 8.290 nan 0.000 0.500 80 M N 0.106 119.691 119.600 -0.025 0.000 2.664 80 M HA 0.514 4.994 4.480 0.000 0.000 0.314 80 M C 0.642 176.940 176.300 -0.005 0.000 1.200 80 M CA -0.768 54.520 55.300 -0.019 0.000 0.916 80 M CB 1.488 34.062 32.600 -0.044 0.000 1.717 80 M HN -0.019 nan 8.290 nan 0.000 0.470 81 N N 0.983 119.690 118.700 0.011 0.000 2.463 81 N HA 0.035 4.775 4.740 0.000 0.000 0.183 81 N C 0.325 175.857 175.510 0.036 0.000 1.064 81 N CA 0.593 53.653 53.050 0.017 0.000 0.879 81 N CB 0.423 38.920 38.487 0.016 0.000 1.148 81 N HN 0.631 nan 8.380 nan 0.000 0.451 82 N N 0.416 119.157 118.700 0.068 0.000 2.291 82 N HA 0.106 4.846 4.740 0.000 0.000 0.244 82 N C -0.669 174.954 175.510 0.190 0.000 1.216 82 N CA -0.202 52.924 53.050 0.126 0.000 0.879 82 N CB 0.203 38.796 38.487 0.176 0.000 1.167 82 N HN -0.003 nan 8.380 nan 0.000 0.515 83 L N 1.082 122.364 121.223 0.099 0.000 2.343 83 L HA 0.620 4.961 4.340 0.000 0.000 0.278 83 L C -1.062 175.806 176.870 -0.004 0.000 0.996 83 L CA -0.353 54.523 54.840 0.059 0.000 0.831 83 L CB 1.688 43.729 42.059 -0.030 0.000 1.232 83 L HN 0.082 nan 8.230 nan 0.000 0.413 84 S N 3.448 119.154 115.700 0.010 0.000 2.526 84 S HA 0.762 5.232 4.470 0.000 0.000 0.293 84 S C -0.716 173.772 174.600 -0.186 0.000 1.092 84 S CA -0.653 57.537 58.200 -0.017 0.000 0.980 84 S CB 1.420 64.713 63.200 0.155 0.000 1.048 84 S HN 0.685 nan 8.310 nan 0.000 0.483 85 C N 2.991 122.133 119.300 -0.265 0.000 2.486 85 C HA 0.911 5.371 4.460 0.000 0.000 0.348 85 C C -0.185 174.650 174.990 -0.259 0.000 1.203 85 C CA -0.902 57.841 59.018 -0.457 0.000 1.911 85 C CB 0.596 27.670 27.740 -1.109 0.000 2.340 85 C HN 1.017 nan 8.230 nan 0.000 0.511 86 M N 0.108 119.554 119.600 -0.257 0.000 2.333 86 M HA 0.549 5.029 4.480 0.000 0.000 0.286 86 M C -1.844 174.378 176.300 -0.130 0.000 1.113 86 M CA -0.318 54.911 55.300 -0.117 0.000 0.959 86 M CB 1.475 34.022 32.600 -0.088 0.000 1.776 86 M HN 0.589 nan 8.290 nan 0.000 0.492 87 E N 4.853 124.996 120.200 -0.096 0.000 2.165 87 E HA 0.769 5.119 4.350 0.000 0.000 0.266 87 E C -0.986 175.568 176.600 -0.077 0.000 0.889 87 E CA -0.763 55.555 56.400 -0.136 0.000 0.756 87 E CB 2.652 32.173 29.700 -0.299 0.000 1.131 87 E HN 0.754 nan 8.360 nan 0.000 0.411 88 I N -1.217 119.346 120.570 -0.011 0.000 3.042 88 I HA 0.590 4.760 4.170 0.000 0.000 0.310 88 I C -0.956 175.198 176.117 0.060 0.000 1.117 88 I CA -1.029 60.308 61.300 0.060 0.000 1.003 88 I CB 2.433 40.509 38.000 0.126 0.000 1.228 88 I HN 0.199 nan 8.210 nan 0.000 0.443 89 D N 4.770 125.219 120.400 0.082 0.000 2.462 89 D HA 0.371 5.011 4.640 0.000 0.000 0.249 89 D C -1.698 174.624 176.300 0.036 0.000 1.117 89 D CA -2.383 51.661 54.000 0.072 0.000 0.900 89 D CB 1.531 42.387 40.800 0.093 0.000 1.039 89 D HN 0.361 nan 8.370 nan 0.000 0.516 90 P HA -0.157 nan 4.420 nan 0.000 0.217 90 P C 1.201 178.492 177.300 -0.015 0.000 1.150 90 P CA 0.820 63.889 63.100 -0.052 0.000 0.832 90 P CB 0.269 31.941 31.700 -0.047 0.000 0.787 91 S N 0.589 116.301 115.700 0.020 0.000 2.368 91 S HA -0.071 4.399 4.470 0.000 0.000 0.224 91 S C 2.351 176.966 174.600 0.026 0.000 1.029 91 S CA 1.115 59.331 58.200 0.026 0.000 0.988 91 S CB -1.454 61.770 63.200 0.040 0.000 0.838 91 S HN 0.175 nan 8.310 nan 0.000 0.462 92 A N 2.623 125.465 122.820 0.035 0.000 1.845 92 A HA 0.248 4.568 4.320 0.000 0.000 0.215 92 A C 2.563 180.170 177.584 0.039 0.000 1.195 92 A CA 1.901 53.962 52.037 0.041 0.000 0.616 92 A CB -1.604 17.428 19.000 0.054 0.000 0.832 92 A HN 0.850 nan 8.150 nan 0.000 0.443 93 A N -0.917 121.930 122.820 0.044 0.000 2.076 93 A HA -0.034 4.286 4.320 0.000 0.000 0.220 93 A C 2.135 179.734 177.584 0.024 0.000 1.160 93 A CA 1.471 53.540 52.037 0.053 0.000 0.653 93 A CB -0.516 18.532 19.000 0.080 0.000 0.801 93 A HN 0.548 nan 8.150 nan 0.000 0.455 94 L N -1.369 119.858 121.223 0.006 0.000 2.240 94 L HA -0.044 4.296 4.340 0.000 0.000 0.211 94 L C 2.445 179.320 176.870 0.009 0.000 1.106 94 L CA 1.417 56.255 54.840 -0.002 0.000 0.793 94 L CB -0.177 41.876 42.059 -0.010 0.000 0.927 94 L HN 0.462 nan 8.230 nan 0.000 0.446 95 K N -0.376 120.034 120.400 0.016 0.000 2.076 95 K HA -0.141 4.180 4.320 0.000 0.000 0.204 95 K C 1.486 178.097 176.600 0.018 0.000 1.051 95 K CA 1.317 57.614 56.287 0.017 0.000 0.949 95 K CB 0.123 32.635 32.500 0.021 0.000 0.726 95 K HN 0.261 nan 8.250 nan 0.000 0.443 96 D N 0.584 120.998 120.400 0.024 0.000 2.178 96 D HA -0.159 4.481 4.640 0.000 0.000 0.201 96 D C 1.895 178.208 176.300 0.022 0.000 0.980 96 D CA 0.980 54.994 54.000 0.025 0.000 0.842 96 D CB 0.076 40.896 40.800 0.032 0.000 0.948 96 D HN 0.237 nan 8.370 nan 0.000 0.472 97 M N 0.472 120.085 119.600 0.021 0.000 2.156 97 M HA -0.071 4.409 4.480 0.000 0.000 0.264 97 M C 1.930 178.237 176.300 0.011 0.000 1.067 97 M CA 0.746 56.056 55.300 0.017 0.000 1.131 97 M CB -0.991 31.617 32.600 0.015 0.000 1.368 97 M HN 0.022 nan 8.290 nan 0.000 0.416 98 N N 0.802 119.507 118.700 0.009 0.000 2.080 98 N HA -0.169 4.572 4.740 0.000 0.000 0.189 98 N C 1.124 176.639 175.510 0.008 0.000 1.036 98 N CA 1.514 54.568 53.050 0.007 0.000 0.846 98 N CB -0.085 38.406 38.487 0.006 0.000 1.015 98 N HN 0.166 nan 8.380 nan 0.000 0.423 99 D N 0.368 120.774 120.400 0.010 0.000 2.133 99 D HA -0.169 4.471 4.640 0.000 0.000 0.192 99 D C 1.843 178.148 176.300 0.009 0.000 1.001 99 D CA 1.021 55.027 54.000 0.010 0.000 0.844 99 D CB -0.121 40.687 40.800 0.012 0.000 0.944 99 D HN 0.252 nan 8.370 nan 0.000 0.447 100 M N -0.347 119.259 119.600 0.010 0.000 2.492 100 M HA 0.085 4.566 4.480 0.000 0.000 0.262 100 M C 1.902 178.206 176.300 0.007 0.000 1.090 100 M CA 0.456 55.761 55.300 0.009 0.000 1.110 100 M CB -0.482 32.125 32.600 0.010 0.000 1.407 100 M HN 0.008 nan 8.290 nan 0.000 0.470 101 A N -0.744 122.080 122.820 0.007 0.000 2.016 101 A HA -0.014 4.306 4.320 0.000 0.000 0.217 101 A C 2.154 179.741 177.584 0.004 0.000 1.162 101 A CA 0.960 52.999 52.037 0.005 0.000 0.662 101 A CB -0.504 18.498 19.000 0.004 0.000 0.812 101 A HN 0.287 nan 8.150 nan 0.000 0.450 102 V N -0.656 119.261 119.914 0.005 0.000 2.719 102 V HA -0.119 4.001 4.120 0.000 0.000 0.252 102 V C 2.636 178.733 176.094 0.005 0.000 1.065 102 V CA 1.968 64.271 62.300 0.005 0.000 1.086 102 V CB -0.374 31.453 31.823 0.006 0.000 0.700 102 V HN 0.608 nan 8.190 nan 0.000 0.467 103 S N 0.098 115.801 115.700 0.005 0.000 2.387 103 S HA -0.083 4.388 4.470 0.000 0.000 0.226 103 S C 1.939 176.542 174.600 0.004 0.000 1.026 103 S CA 0.946 59.148 58.200 0.005 0.000 0.972 103 S CB -0.159 63.044 63.200 0.006 0.000 0.814 103 S HN 0.574 nan 8.310 nan 0.000 0.477 104 R N 0.328 120.831 120.500 0.004 0.000 2.320 104 R HA 0.279 4.619 4.340 0.000 0.000 0.211 104 R C 1.718 178.020 176.300 0.003 0.000 0.931 104 R CA 0.532 56.634 56.100 0.003 0.000 1.071 104 R CB -0.015 30.287 30.300 0.003 0.000 1.025 104 R HN 0.421 nan 8.270 nan 0.000 0.495 105 A N 1.008 123.830 122.820 0.003 0.000 1.920 105 A HA -0.014 4.307 4.320 0.000 0.000 0.209 105 A C 1.543 179.128 177.584 0.002 0.000 1.229 105 A CA 0.431 52.469 52.037 0.002 0.000 0.671 105 A CB -0.071 18.930 19.000 0.003 0.000 0.886 105 A HN 0.164 nan 8.150 nan 0.000 0.461 106 N N 1.573 120.274 118.700 0.003 0.000 2.120 106 N HA -0.094 4.646 4.740 0.000 0.000 0.188 106 N C 0.222 175.733 175.510 0.002 0.000 1.024 106 N CA 1.482 54.533 53.050 0.003 0.000 0.852 106 N CB -0.169 38.319 38.487 0.003 0.000 1.003 106 N HN 0.465 nan 8.380 nan 0.000 0.424 107 N N 1.631 120.333 118.700 0.003 0.000 2.453 107 N HA 0.026 4.766 4.740 0.000 0.000 0.270 107 N C -0.532 174.979 175.510 0.002 0.000 1.195 107 N CA -0.222 52.829 53.050 0.002 0.000 0.902 107 N CB -0.371 38.118 38.487 0.003 0.000 1.186 107 N HN 0.393 nan 8.380 nan 0.000 0.510 120 L N 1.991 123.208 121.223 -0.010 0.000 2.362 120 L HA 0.162 4.502 4.340 0.000 0.000 0.219 120 L C 0.958 177.823 176.870 -0.008 0.000 1.134 120 L CA 1.508 56.344 54.840 -0.007 0.000 0.807 120 L CB -0.402 41.654 42.059 -0.006 0.000 0.927 120 L HN 0.587 nan 8.230 nan 0.000 0.447 121 L N -1.318 119.898 121.223 -0.012 0.000 2.858 121 L HA 0.197 4.538 4.340 0.000 0.000 0.243 121 L C 0.929 177.792 176.870 -0.012 0.000 1.416 121 L CA 0.768 55.600 54.840 -0.013 0.000 1.182 121 L CB -1.300 40.748 42.059 -0.018 0.000 1.564 121 L HN 0.273 nan 8.230 nan 0.000 0.436 122 Q N 0.180 119.975 119.800 -0.008 0.000 2.101 122 Q HA 0.239 4.579 4.340 0.000 0.000 0.236 122 Q C 0.949 176.947 176.000 -0.003 0.000 0.772 122 Q CA 0.420 56.220 55.803 -0.006 0.000 0.944 122 Q CB 1.184 29.919 28.738 -0.005 0.000 1.171 122 Q HN 0.681 nan 8.270 nan 0.000 0.463 123 G N 1.087 109.886 108.800 -0.003 0.000 2.147 123 G HA2 0.145 4.106 3.960 0.000 0.000 0.269 123 G HA3 0.145 4.106 3.960 0.000 0.000 0.269 123 G C 1.044 175.943 174.900 -0.000 0.000 0.912 123 G CA 1.107 46.206 45.100 -0.001 0.000 1.057 123 G HN 0.387 nan 8.290 nan 0.000 0.364 124 G N 2.150 110.950 108.800 0.001 0.000 5.347 124 G HA2 0.202 4.163 3.960 0.000 0.000 0.299 124 G HA3 0.202 4.163 3.960 0.000 0.000 0.299 124 G C 0.501 175.402 174.900 0.002 0.000 1.492 124 G CA 1.162 46.263 45.100 0.001 0.000 0.991 124 G HN 2.637 nan 8.290 nan 0.000 0.749 125 A N -1.976 120.845 122.820 0.001 0.000 2.045 125 A HA 0.663 4.984 4.320 0.000 0.000 0.298 125 A C 0.143 177.728 177.584 0.001 0.000 1.052 125 A CA 0.707 52.745 52.037 0.001 0.000 0.961 125 A CB 0.231 19.233 19.000 0.003 0.000 1.350 125 A HN 2.030 nan 8.150 nan 0.000 0.352 126 L N 1.872 123.094 121.223 -0.001 0.000 2.567 126 L HA 0.542 4.882 4.340 0.000 0.000 0.225 126 L C 1.691 178.561 176.870 -0.001 0.000 1.119 126 L CA 2.193 57.032 54.840 -0.002 0.000 0.871 126 L CB 0.239 42.295 42.059 -0.006 0.000 1.036 126 L HN 0.937 nan 8.230 nan 0.000 0.459 127 A N -1.409 121.411 122.820 0.001 0.000 2.302 127 A HA 0.088 4.408 4.320 0.000 0.000 0.219 127 A C 1.536 179.124 177.584 0.007 0.000 1.243 127 A CA 0.418 52.458 52.037 0.004 0.000 0.856 127 A CB -0.502 18.501 19.000 0.004 0.000 0.893 127 A HN 0.428 nan 8.150 nan 0.000 0.491 128 D N -0.103 120.301 120.400 0.006 0.000 2.271 128 D HA 0.031 4.672 4.640 0.000 0.000 0.206 128 D C 1.532 177.837 176.300 0.009 0.000 0.967 128 D CA 0.624 54.628 54.000 0.008 0.000 0.867 128 D CB 0.173 40.977 40.800 0.006 0.000 0.960 128 D HN 0.495 nan 8.370 nan 0.000 0.509 129 L N 0.662 121.890 121.223 0.007 0.000 2.622 129 L HA -0.019 4.322 4.340 0.000 0.000 0.233 129 L C 2.220 179.097 176.870 0.012 0.000 1.156 129 L CA 0.308 55.153 54.840 0.008 0.000 0.866 129 L CB -0.506 41.557 42.059 0.006 0.000 0.980 129 L HN -0.117 nan 8.230 nan 0.000 0.448 130 T N 0.560 115.122 114.554 0.013 0.000 2.665 130 T HA -0.183 4.168 4.350 0.000 0.000 0.268 130 T C 1.633 176.346 174.700 0.022 0.000 1.035 130 T CA 1.754 63.865 62.100 0.019 0.000 1.151 130 T CB -0.326 68.553 68.868 0.020 0.000 0.862 130 T HN 0.593 nan 8.240 nan 0.000 0.438 131 G N -0.189 108.622 108.800 0.020 0.000 3.332 131 G HA2 0.274 4.234 3.960 0.000 0.000 0.242 131 G HA3 0.274 4.234 3.960 0.000 0.000 0.242 131 G C 0.924 175.835 174.900 0.018 0.000 1.276 131 G CA 0.177 45.289 45.100 0.021 0.000 0.988 131 G HN 0.468 nan 8.290 nan 0.000 0.517 132 S N -0.640 115.070 115.700 0.016 0.000 3.472 132 S HA 0.278 4.748 4.470 0.000 0.000 0.247 132 S C 0.458 175.066 174.600 0.012 0.000 1.084 132 S CA -0.155 58.053 58.200 0.013 0.000 0.795 132 S CB 0.346 63.552 63.200 0.010 0.000 0.892 132 S HN 0.180 nan 8.310 nan 0.000 0.513 133 I N 4.021 124.598 120.570 0.012 0.000 2.304 133 I HA 0.349 4.519 4.170 0.000 0.000 0.291 133 I C -2.853 173.273 176.117 0.015 0.000 1.018 133 I CA -2.324 58.983 61.300 0.010 0.000 1.260 133 I CB 1.155 39.160 38.000 0.007 0.000 1.390 133 I HN 0.017 nan 8.210 nan 0.000 0.475 134 P HA 0.116 nan 4.420 nan 0.000 0.268 134 P C 0.866 178.176 177.300 0.017 0.000 1.204 134 P CA 0.484 63.595 63.100 0.018 0.000 0.768 134 P CB 0.770 32.475 31.700 0.009 0.000 0.842 135 G N 2.177 110.997 108.800 0.033 0.000 2.199 135 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 135 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 135 G C 0.993 175.930 174.900 0.062 0.000 0.982 135 G CA 0.202 45.333 45.100 0.051 0.000 0.632 135 G HN 0.490 nan 8.290 nan 0.000 0.529 136 I N 0.708 121.300 120.570 0.037 0.000 2.252 136 I HA -0.075 4.095 4.170 0.000 0.000 0.245 136 I C 2.506 178.634 176.117 0.019 0.000 1.102 136 I CA 1.772 63.084 61.300 0.021 0.000 1.385 136 I CB -0.188 37.820 38.000 0.013 0.000 1.064 136 I HN 0.287 nan 8.210 nan 0.000 0.414 137 D N 0.954 121.374 120.400 0.032 0.000 2.117 137 D HA -0.203 4.437 4.640 0.000 0.000 0.198 137 D C 1.915 178.239 176.300 0.041 0.000 0.982 137 D CA 1.505 55.525 54.000 0.033 0.000 0.828 137 D CB 0.162 40.989 40.800 0.044 0.000 0.967 137 D HN 0.341 nan 8.370 nan 0.000 0.464 138 E N 0.268 120.515 120.200 0.077 0.000 2.106 138 E HA -0.034 4.316 4.350 0.000 0.000 0.192 138 E C 2.089 178.687 176.600 -0.004 0.000 0.984 138 E CA 1.016 57.490 56.400 0.123 0.000 0.806 138 E CB -0.144 29.695 29.700 0.233 0.000 0.750 138 E HN 0.310 nan 8.360 nan 0.000 0.458 139 A N 0.700 123.487 122.820 -0.055 0.000 1.898 139 A HA -0.133 4.187 4.320 0.000 0.000 0.216 139 A C 2.133 179.579 177.584 -0.231 0.000 1.181 139 A CA 1.021 52.880 52.037 -0.296 0.000 0.620 139 A CB -0.532 18.414 19.000 -0.090 0.000 0.819 139 A HN 0.152 nan 8.150 nan 0.000 0.442 140 L N -1.002 120.159 121.223 -0.104 0.000 2.044 140 L HA -0.120 4.220 4.340 0.000 0.000 0.205 140 L C 2.904 179.726 176.870 -0.080 0.000 1.075 140 L CA 1.407 56.198 54.840 -0.082 0.000 0.747 140 L CB -0.540 41.493 42.059 -0.043 0.000 0.903 140 L HN 0.488 nan 8.230 nan 0.000 0.435 141 S N -0.161 115.515 115.700 -0.041 0.000 2.370 141 S HA -0.253 4.217 4.470 0.000 0.000 0.226 141 S C 1.980 176.561 174.600 -0.032 0.000 1.033 141 S CA 1.470 59.661 58.200 -0.015 0.000 1.011 141 S CB -0.343 62.887 63.200 0.049 0.000 0.852 141 S HN 0.378 nan 8.310 nan 0.000 0.457 142 F N 1.471 121.295 119.950 -0.210 0.000 2.163 142 F HA 0.141 4.668 4.527 0.000 0.000 0.297 142 F C 2.195 177.873 175.800 -0.204 0.000 1.094 142 F CA 1.539 59.400 58.000 -0.232 0.000 1.290 142 F CB -0.409 38.225 39.000 -0.611 0.000 1.017 142 F HN 0.195 nan 8.300 nan 0.000 0.483 143 M N -0.243 119.202 119.600 -0.258 0.000 2.202 143 M HA -0.198 4.282 4.480 0.000 0.000 0.262 143 M C 2.098 178.245 176.300 -0.254 0.000 1.063 143 M CA 1.322 56.470 55.300 -0.254 0.000 1.097 143 M CB -0.419 32.090 32.600 -0.153 0.000 1.382 143 M HN 0.060 nan 8.290 nan 0.000 0.413 144 E N 0.023 120.084 120.200 -0.231 0.000 2.110 144 E HA -0.144 4.207 4.350 0.000 0.000 0.193 144 E C 2.015 178.400 176.600 -0.358 0.000 0.988 144 E CA 1.239 57.493 56.400 -0.244 0.000 0.804 144 E CB -0.139 29.434 29.700 -0.212 0.000 0.745 144 E HN 0.338 nan 8.360 nan 0.000 0.458 145 V N 1.085 120.776 119.914 -0.372 0.000 2.307 145 V HA -0.243 3.877 4.120 0.000 0.000 0.245 145 V C 2.392 178.322 176.094 -0.274 0.000 1.045 145 V CA 1.350 63.444 62.300 -0.344 0.000 1.024 145 V CB -0.428 31.202 31.823 -0.322 0.000 0.651 145 V HN 0.271 nan 8.190 nan 0.000 0.449 146 M N -0.294 119.083 119.600 -0.372 0.000 2.446 146 M HA -0.134 4.346 4.480 0.000 0.000 0.263 146 M C 2.011 178.274 176.300 -0.062 0.000 1.066 146 M CA 1.443 56.629 55.300 -0.191 0.000 1.087 146 M CB -1.117 31.345 32.600 -0.231 0.000 1.406 146 M HN 0.368 nan 8.290 nan 0.000 0.459 147 K N -0.442 119.914 120.400 -0.073 0.000 2.044 147 K HA -0.086 4.234 4.320 0.000 0.000 0.204 147 K C 1.756 178.435 176.600 0.132 0.000 1.045 147 K CA 0.872 57.173 56.287 0.023 0.000 0.951 147 K CB -0.098 32.415 32.500 0.020 0.000 0.738 147 K HN 0.413 nan 8.250 nan 0.000 0.443 148 H N 0.233 119.288 119.070 -0.026 0.000 2.489 148 H HA -0.086 4.470 4.556 0.001 0.000 0.295 148 H C 2.074 177.409 175.328 0.013 0.000 1.082 148 H CA 1.038 57.081 56.048 -0.009 0.000 1.295 148 H CB 0.093 29.842 29.762 -0.023 0.000 1.380 148 H HN 0.199 nan 8.280 nan 0.000 0.548 149 I N 0.557 121.211 120.570 0.140 0.000 2.235 149 I HA -0.199 3.971 4.170 0.000 0.000 0.241 149 I C 2.283 178.504 176.117 0.173 0.000 1.085 149 I CA 0.725 62.105 61.300 0.133 0.000 1.378 149 I CB -0.116 37.955 38.000 0.118 0.000 1.076 149 I HN 0.051 nan 8.210 nan 0.000 0.415 150 K N 0.898 121.382 120.400 0.141 0.000 2.103 150 K HA -0.211 4.110 4.320 0.000 0.000 0.207 150 K C 2.165 178.821 176.600 0.093 0.000 1.048 150 K CA 1.363 57.723 56.287 0.122 0.000 0.930 150 K CB -0.495 32.060 32.500 0.091 0.000 0.716 150 K HN 0.124 nan 8.250 nan 0.000 0.444 151 R N 1.519 122.070 120.500 0.084 0.000 2.081 151 R HA -0.089 4.251 4.340 0.000 0.000 0.235 151 R C 2.038 178.369 176.300 0.051 0.000 1.131 151 R CA 1.500 57.632 56.100 0.054 0.000 0.960 151 R CB -0.295 30.030 30.300 0.041 0.000 0.856 151 R HN 0.140 nan 8.270 nan 0.000 0.436 152 Q N 0.360 120.212 119.800 0.085 0.000 2.297 152 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 152 Q C 1.495 177.550 176.000 0.091 0.000 0.962 152 Q CA 1.314 57.177 55.803 0.100 0.000 0.879 152 Q CB 0.172 29.009 28.738 0.165 0.000 0.947 152 Q HN 0.610 nan 8.270 nan 0.000 0.462 153 E N 0.119 120.376 120.200 0.096 0.000 2.371 153 E HA -0.124 4.226 4.350 0.000 0.000 0.194 153 E C 1.777 178.361 176.600 -0.027 0.000 1.012 153 E CA 0.223 56.622 56.400 -0.001 0.000 0.860 153 E CB 0.206 29.932 29.700 0.044 0.000 0.811 153 E HN 0.325 nan 8.360 nan 0.000 0.502 154 Q N 0.764 120.566 119.800 0.004 0.000 2.165 154 Q HA -0.127 4.213 4.340 0.000 0.000 0.197 154 Q C 1.933 177.923 176.000 -0.016 0.000 0.952 154 Q CA 1.023 56.823 55.803 -0.006 0.000 0.848 154 Q CB 0.282 29.025 28.738 0.008 0.000 0.931 154 Q HN 0.062 nan 8.270 nan 0.000 0.470 155 D N 0.526 120.919 120.400 -0.011 0.000 2.091 155 D HA -0.185 4.455 4.640 0.000 0.000 0.199 155 D C 1.172 177.456 176.300 -0.028 0.000 0.980 155 D CA 0.999 54.989 54.000 -0.016 0.000 0.831 155 D CB 0.070 40.864 40.800 -0.009 0.000 0.987 155 D HN 0.312 nan 8.370 nan 0.000 0.460 156 E N -0.489 119.689 120.200 -0.037 0.000 2.512 156 E HA 0.051 4.401 4.350 0.000 0.000 0.195 156 E C 1.077 177.626 176.600 -0.086 0.000 1.083 156 E CA 0.463 56.828 56.400 -0.057 0.000 0.873 156 E CB -0.355 29.307 29.700 -0.063 0.000 0.897 156 E HN 0.433 nan 8.360 nan 0.000 0.514 157 G N 1.488 110.243 108.800 -0.076 0.000 2.249 157 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 157 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 157 G C 0.046 174.873 174.900 -0.122 0.000 0.995 157 G CA 0.894 45.945 45.100 -0.081 0.000 0.671 157 G HN 0.313 nan 8.290 nan 0.000 0.539 158 E N 1.225 121.313 120.200 -0.187 0.000 2.114 158 E HA 0.389 4.739 4.350 0.000 0.000 0.266 158 E C 0.611 176.944 176.600 -0.445 0.000 0.896 158 E CA 0.170 56.407 56.400 -0.273 0.000 0.750 158 E CB 1.129 30.660 29.700 -0.281 0.000 1.121 158 E HN 0.455 nan 8.360 nan 0.000 0.413 159 T N -0.050 114.302 114.554 -0.338 0.000 2.910 159 T HA 0.468 4.818 4.350 0.000 0.000 0.293 159 T C 0.254 174.693 174.700 -0.435 0.000 1.015 159 T CA -0.528 61.372 62.100 -0.334 0.000 1.094 159 T CB 0.234 69.028 68.868 -0.124 0.000 0.968 159 T HN 0.115 nan 8.240 nan 0.000 0.521 160 F N 1.425 121.310 119.950 -0.109 0.000 2.412 160 F HA 0.286 4.814 4.527 0.000 0.000 0.348 160 F C 1.605 177.250 175.800 -0.258 0.000 1.102 160 F CA -0.675 57.209 58.000 -0.192 0.000 1.196 160 F CB 0.716 39.609 39.000 -0.179 0.000 1.144 160 F HN 0.658 nan 8.300 nan 0.000 0.541 161 D N 0.898 121.169 120.400 -0.214 0.000 2.234 161 D HA -0.018 4.623 4.640 0.000 0.000 0.205 161 D C 0.200 176.288 176.300 -0.354 0.000 0.962 161 D CA 1.286 55.108 54.000 -0.298 0.000 0.855 161 D CB 0.356 40.920 40.800 -0.393 0.000 0.951 161 D HN 0.436 nan 8.370 nan 0.000 0.500 162 T N 0.243 114.559 114.554 -0.397 0.000 2.993 162 T HA 0.342 4.692 4.350 0.000 0.000 0.312 162 T C -0.677 173.898 174.700 -0.208 0.000 1.115 162 T CA -0.582 61.336 62.100 -0.303 0.000 1.027 162 T CB 3.067 71.910 68.868 -0.042 0.000 1.116 162 T HN -0.336 nan 8.240 nan 0.000 0.464 163 V N 3.784 123.515 119.914 -0.305 0.000 2.409 163 V HA 0.506 4.626 4.120 0.000 0.000 0.291 163 V C -0.604 175.364 176.094 -0.210 0.000 1.020 163 V CA -0.814 61.305 62.300 -0.301 0.000 0.848 163 V CB 1.257 32.873 31.823 -0.344 0.000 0.990 163 V HN 0.753 nan 8.190 nan 0.000 0.430 164 I N 5.410 125.833 120.570 -0.245 0.000 2.304 164 I HA 0.360 4.530 4.170 0.000 0.000 0.291 164 I C -0.345 175.593 176.117 -0.300 0.000 1.018 164 I CA 0.141 61.335 61.300 -0.176 0.000 1.260 164 I CB 0.505 38.423 38.000 -0.136 0.000 1.390 164 I HN 0.351 nan 8.210 nan 0.000 0.475 165 F N 4.286 124.009 119.950 -0.379 0.000 2.375 165 F HA 0.179 4.706 4.527 0.001 0.000 0.362 165 F C 0.801 176.490 175.800 -0.185 0.000 1.129 165 F CA -0.716 57.075 58.000 -0.348 0.000 1.154 165 F CB 0.238 38.797 39.000 -0.734 0.000 1.205 165 F HN 0.432 nan 8.300 nan 0.000 0.513 166 D N 3.330 123.729 120.400 -0.001 0.000 2.416 166 D HA 0.043 4.683 4.640 0.000 0.000 0.240 166 D C 0.162 176.526 176.300 0.106 0.000 1.250 166 D CA 0.032 54.040 54.000 0.014 0.000 0.967 166 D CB 0.306 41.087 40.800 -0.032 0.000 1.059 166 D HN 0.378 nan 8.370 nan 0.000 0.512 167 T N 2.332 116.983 114.554 0.162 0.000 2.923 167 T HA 0.167 4.517 4.350 0.000 0.000 0.320 167 T C 0.455 175.260 174.700 0.175 0.000 1.074 167 T CA 0.082 62.327 62.100 0.242 0.000 1.131 167 T CB 0.621 69.648 68.868 0.265 0.000 1.058 167 T HN 0.485 nan 8.240 nan 0.000 0.535 168 A N 5.097 128.030 122.820 0.188 0.000 2.388 168 A HA 0.413 4.733 4.320 0.000 0.000 0.257 168 A C -0.234 177.415 177.584 0.108 0.000 1.095 168 A CA -1.476 50.641 52.037 0.134 0.000 0.791 168 A CB 0.042 19.124 19.000 0.138 0.000 1.029 168 A HN 0.673 nan 8.150 nan 0.000 0.489 169 P HA -0.131 nan 4.420 nan 0.000 0.219 169 P C 0.649 177.971 177.300 0.038 0.000 1.144 169 P CA 2.083 65.218 63.100 0.057 0.000 0.806 169 P CB -0.190 31.537 31.700 0.045 0.000 0.771 170 T N -5.926 108.648 114.554 0.033 0.000 2.724 170 T HA 0.599 4.949 4.350 0.000 0.000 0.274 170 T C 0.816 175.491 174.700 -0.042 0.000 0.984 170 T CA -0.120 61.975 62.100 -0.008 0.000 1.024 170 T CB 1.220 70.087 68.868 -0.001 0.000 1.320 170 T HN 0.257 nan 8.240 nan 0.000 0.555 171 G N 0.618 109.351 108.800 -0.113 0.000 2.581 171 G HA2 -0.208 3.752 3.960 0.000 0.000 0.291 171 G HA3 -0.208 3.752 3.960 0.000 0.000 0.291 171 G C -0.251 174.419 174.900 -0.384 0.000 1.277 171 G CA 0.462 45.453 45.100 -0.181 0.000 0.959 171 G HN 1.122 nan 8.290 nan 0.000 0.554 172 H N 1.182 120.310 119.070 0.097 0.000 2.535 172 H HA 0.264 4.820 4.556 0.001 0.000 0.232 172 H C 2.122 177.520 175.328 0.115 0.000 1.405 172 H CA 0.918 57.029 56.048 0.106 0.000 1.224 172 H CB -0.185 29.636 29.762 0.098 0.000 1.763 172 H HN 0.881 nan 8.280 nan 0.000 0.529 173 T N -0.467 114.216 114.554 0.215 0.000 2.840 173 T HA -0.272 4.078 4.350 0.000 0.000 0.255 173 T C 1.299 176.156 174.700 0.263 0.000 1.037 173 T CA 1.853 64.105 62.100 0.253 0.000 1.162 173 T CB -0.478 68.565 68.868 0.291 0.000 0.833 173 T HN 0.518 nan 8.240 nan 0.000 0.486 174 L N -1.508 119.760 121.223 0.075 0.000 3.168 174 L HA 0.579 4.919 4.340 0.000 0.000 0.277 174 L C 1.667 178.039 176.870 -0.830 0.000 1.308 174 L CA -0.720 53.910 54.840 -0.351 0.000 0.976 174 L CB 0.111 41.853 42.059 -0.529 0.000 1.383 174 L HN 0.037 nan 8.230 nan 0.000 0.572 175 R N 1.226 121.447 120.500 -0.465 0.000 2.148 175 R HA -0.099 4.241 4.340 0.000 0.000 0.223 175 R C 1.945 177.847 176.300 -0.663 0.000 1.088 175 R CA 1.664 57.364 56.100 -0.667 0.000 0.985 175 R CB -0.304 29.907 30.300 -0.147 0.000 0.880 175 R HN 0.679 nan 8.270 nan 0.000 0.451 176 F N -0.064 119.675 119.950 -0.352 0.000 2.411 176 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 176 F C 1.298 176.906 175.800 -0.319 0.000 1.077 176 F CA 0.685 58.524 58.000 -0.268 0.000 1.439 176 F CB -0.566 38.319 39.000 -0.191 0.000 1.085 176 F HN -0.045 nan 8.300 nan 0.000 0.564 177 L N -0.041 120.551 121.223 -1.051 0.000 2.450 177 L HA -0.159 4.182 4.340 0.000 0.000 0.224 177 L C 2.270 178.918 176.870 -0.371 0.000 1.149 177 L CA 1.130 55.535 54.840 -0.725 0.000 0.816 177 L CB -0.617 40.951 42.059 -0.818 0.000 0.932 177 L HN 0.365 nan 8.230 nan 0.000 0.449 178 Q N -1.166 118.428 119.800 -0.343 0.000 2.396 178 Q HA -0.012 4.328 4.340 0.000 0.000 0.209 178 Q C 2.171 178.118 176.000 -0.088 0.000 0.906 178 Q CA -0.078 55.629 55.803 -0.160 0.000 0.927 178 Q CB 0.312 28.977 28.738 -0.121 0.000 1.069 178 Q HN 0.381 nan 8.270 nan 0.000 0.523 179 L N 1.590 122.771 121.223 -0.070 0.000 2.034 179 L HA -0.194 4.147 4.340 0.000 0.000 0.217 179 L C -0.835 176.023 176.870 -0.019 0.000 1.077 179 L CA 2.325 57.155 54.840 -0.017 0.000 0.769 179 L CB -1.449 40.629 42.059 0.032 0.000 0.890 179 L HN 0.117 nan 8.230 nan 0.000 0.435 180 P HA -0.192 nan 4.420 nan 0.000 0.213 180 P C 1.498 178.784 177.300 -0.022 0.000 1.170 180 P CA 1.654 64.740 63.100 -0.024 0.000 0.902 180 P CB -0.172 31.509 31.700 -0.032 0.000 0.789 181 N N -1.401 117.283 118.700 -0.027 0.000 2.309 181 N HA -0.095 4.646 4.740 0.000 0.000 0.182 181 N C 1.314 176.814 175.510 -0.017 0.000 1.018 181 N CA 1.394 54.432 53.050 -0.021 0.000 0.876 181 N CB -0.287 38.187 38.487 -0.021 0.000 0.972 181 N HN 0.088 nan 8.380 nan 0.000 0.434 182 T N 1.085 115.628 114.554 -0.018 0.000 2.942 182 T HA 0.084 4.434 4.350 0.000 0.000 0.265 182 T C 1.984 176.678 174.700 -0.010 0.000 1.062 182 T CA 0.337 62.429 62.100 -0.013 0.000 1.139 182 T CB 0.192 69.051 68.868 -0.014 0.000 0.883 182 T HN 0.175 nan 8.240 nan 0.000 0.468 183 L N 1.431 122.648 121.223 -0.010 0.000 2.131 183 L HA -0.031 4.309 4.340 0.000 0.000 0.206 183 L C 2.938 179.803 176.870 -0.008 0.000 1.087 183 L CA 1.189 56.024 54.840 -0.008 0.000 0.767 183 L CB -0.680 41.375 42.059 -0.008 0.000 0.917 183 L HN 0.377 nan 8.230 nan 0.000 0.441 184 S N -0.154 115.541 115.700 -0.010 0.000 2.382 184 S HA -0.204 4.266 4.470 0.000 0.000 0.228 184 S C 1.993 176.589 174.600 -0.007 0.000 1.027 184 S CA 0.945 59.140 58.200 -0.009 0.000 0.991 184 S CB -0.186 63.008 63.200 -0.010 0.000 0.823 184 S HN 0.177 nan 8.310 nan 0.000 0.469 185 K N 1.345 121.741 120.400 -0.007 0.000 2.057 185 K HA 0.268 4.588 4.320 0.000 0.000 0.206 185 K C 2.040 178.637 176.600 -0.005 0.000 1.050 185 K CA 1.112 57.395 56.287 -0.006 0.000 0.935 185 K CB -0.753 31.742 32.500 -0.007 0.000 0.715 185 K HN 0.390 nan 8.250 nan 0.000 0.439 186 L N -0.035 121.185 121.223 -0.005 0.000 2.156 186 L HA -0.045 4.295 4.340 0.000 0.000 0.208 186 L C 1.873 178.741 176.870 -0.003 0.000 1.095 186 L CA 0.683 55.521 54.840 -0.003 0.000 0.770 186 L CB -0.132 41.925 42.059 -0.003 0.000 0.914 186 L HN 0.151 nan 8.230 nan 0.000 0.439 187 L N -0.171 121.050 121.223 -0.004 0.000 2.275 187 L HA -0.184 4.157 4.340 0.000 0.000 0.215 187 L C 2.530 179.397 176.870 -0.004 0.000 1.119 187 L CA 1.123 55.961 54.840 -0.004 0.000 0.790 187 L CB -0.377 41.679 42.059 -0.005 0.000 0.919 187 L HN 0.428 nan 8.230 nan 0.000 0.443 188 E N 0.638 120.836 120.200 -0.004 0.000 2.122 188 E HA -0.147 4.203 4.350 0.000 0.000 0.190 188 E C 2.343 178.941 176.600 -0.003 0.000 0.977 188 E CA 1.044 57.442 56.400 -0.004 0.000 0.820 188 E CB -0.112 29.586 29.700 -0.004 0.000 0.770 188 E HN 0.299 nan 8.360 nan 0.000 0.462 189 K N 0.950 121.349 120.400 -0.003 0.000 2.025 189 K HA -0.038 4.283 4.320 0.000 0.000 0.207 189 K C 1.995 178.594 176.600 -0.002 0.000 1.049 189 K CA 1.615 57.901 56.287 -0.002 0.000 0.933 189 K CB -1.719 30.780 32.500 -0.002 0.000 0.714 189 K HN 0.405 nan 8.250 nan 0.000 0.438 190 F N 1.679 121.628 119.950 -0.002 0.000 2.697 190 F HA 0.537 5.064 4.527 0.000 0.000 0.297 190 F C 1.033 176.832 175.800 -0.002 0.000 1.203 190 F CA -0.117 57.882 58.000 -0.001 0.000 1.421 190 F CB -0.815 38.184 39.000 -0.001 0.000 1.033 190 F HN 0.565 nan 8.300 nan 0.000 0.512 212 I N 1.034 121.603 120.570 -0.002 0.000 2.127 212 I HA -0.158 4.012 4.170 0.000 0.000 0.241 212 I C 2.810 178.924 176.117 -0.004 0.000 1.075 212 I CA 2.282 63.581 61.300 -0.003 0.000 1.334 212 I CB -0.073 37.926 38.000 -0.002 0.000 1.040 212 I HN 0.432 nan 8.210 nan 0.000 0.405 213 S N 0.303 116.001 115.700 -0.003 0.000 2.420 213 S HA -0.171 4.299 4.470 0.000 0.000 0.237 213 S C 1.896 176.494 174.600 -0.005 0.000 1.023 213 S CA 1.580 59.778 58.200 -0.004 0.000 0.991 213 S CB -0.463 62.735 63.200 -0.003 0.000 0.792 213 S HN 0.644 nan 8.310 nan 0.000 0.488 214 G N 0.687 109.484 108.800 -0.005 0.000 2.430 214 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 214 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 214 G C 1.580 176.475 174.900 -0.007 0.000 1.146 214 G CA 0.210 45.307 45.100 -0.006 0.000 0.793 214 G HN 0.362 nan 8.290 nan 0.000 0.537 215 K N 0.293 120.689 120.400 -0.007 0.000 2.167 215 K HA 0.214 4.534 4.320 0.000 0.000 0.203 215 K C 2.398 178.991 176.600 -0.011 0.000 1.052 215 K CA 0.169 56.450 56.287 -0.009 0.000 0.956 215 K CB -0.411 32.084 32.500 -0.008 0.000 0.735 215 K HN 0.311 nan 8.250 nan 0.000 0.451 216 L N 1.294 122.512 121.223 -0.009 0.000 2.027 216 L HA -0.160 4.180 4.340 0.000 0.000 0.206 216 L C 2.077 178.941 176.870 -0.011 0.000 1.074 216 L CA 1.071 55.906 54.840 -0.009 0.000 0.745 216 L CB -0.331 41.724 42.059 -0.007 0.000 0.898 216 L HN 0.223 nan 8.230 nan 0.000 0.433 217 N N -0.396 118.298 118.700 -0.010 0.000 2.216 217 N HA -0.206 4.534 4.740 0.000 0.000 0.183 217 N C 1.714 177.216 175.510 -0.013 0.000 1.017 217 N CA 0.937 53.980 53.050 -0.011 0.000 0.861 217 N CB 0.010 38.491 38.487 -0.009 0.000 0.986 217 N HN 0.394 nan 8.380 nan 0.000 0.428 218 E N 0.592 120.784 120.200 -0.014 0.000 2.204 218 E HA -0.153 4.198 4.350 0.000 0.000 0.194 218 E C 1.802 178.389 176.600 -0.021 0.000 0.989 218 E CA 0.514 56.904 56.400 -0.016 0.000 0.824 218 E CB 0.149 29.840 29.700 -0.014 0.000 0.756 218 E HN 0.121 nan 8.360 nan 0.000 0.477 219 L N 1.372 122.582 121.223 -0.022 0.000 2.084 219 L HA -0.014 4.326 4.340 0.000 0.000 0.202 219 L C 2.263 179.117 176.870 -0.026 0.000 1.074 219 L CA 1.716 56.539 54.840 -0.028 0.000 0.757 219 L CB -0.456 41.588 42.059 -0.025 0.000 0.918 219 L HN -0.121 nan 8.230 nan 0.000 0.444 220 K N -0.520 119.868 120.400 -0.019 0.000 2.520 220 K HA -0.130 4.190 4.320 0.000 0.000 0.197 220 K C 1.516 178.103 176.600 -0.022 0.000 1.043 220 K CA 1.059 57.336 56.287 -0.018 0.000 0.944 220 K CB 0.003 32.494 32.500 -0.014 0.000 0.770 220 K HN 0.496 nan 8.250 nan 0.000 0.480 221 A N 0.512 123.317 122.820 -0.024 0.000 1.973 221 A HA 0.008 4.328 4.320 0.000 0.000 0.210 221 A C 1.518 179.081 177.584 -0.035 0.000 1.200 221 A CA 0.679 52.700 52.037 -0.026 0.000 0.707 221 A CB -0.276 18.711 19.000 -0.021 0.000 0.862 221 A HN 0.418 nan 8.150 nan 0.000 0.461 222 N N 0.266 118.942 118.700 -0.039 0.000 2.058 222 N HA -0.135 4.605 4.740 0.000 0.000 0.191 222 N C 1.609 177.078 175.510 -0.067 0.000 1.037 222 N CA 1.512 54.530 53.050 -0.053 0.000 0.848 222 N CB -0.232 38.221 38.487 -0.056 0.000 1.021 222 N HN 0.216 nan 8.380 nan 0.000 0.422 223 V N 1.850 121.733 119.914 -0.052 0.000 2.287 223 V HA -0.233 3.887 4.120 0.000 0.000 0.248 223 V C 2.012 178.069 176.094 -0.061 0.000 1.053 223 V CA 1.735 64.015 62.300 -0.034 0.000 1.027 223 V CB -0.559 31.277 31.823 0.023 0.000 0.646 223 V HN 0.315 nan 8.190 nan 0.000 0.447 224 E N 0.322 120.491 120.200 -0.052 0.000 2.153 224 E HA -0.207 4.143 4.350 0.000 0.000 0.194 224 E C 2.288 178.848 176.600 -0.067 0.000 0.988 224 E CA 1.775 58.142 56.400 -0.055 0.000 0.811 224 E CB -0.286 29.392 29.700 -0.037 0.000 0.746 224 E HN 0.847 nan 8.360 nan 0.000 0.466 225 T N -0.905 113.607 114.554 -0.070 0.000 2.951 225 T HA -0.037 4.313 4.350 0.000 0.000 0.268 225 T C 1.918 176.548 174.700 -0.117 0.000 1.073 225 T CA 0.511 62.570 62.100 -0.068 0.000 1.134 225 T CB -0.206 68.630 68.868 -0.052 0.000 0.884 225 T HN 0.067 nan 8.240 nan 0.000 0.479 226 I N 0.666 121.122 120.570 -0.189 0.000 2.333 226 I HA -0.010 4.160 4.170 0.000 0.000 0.246 226 I C 3.118 179.012 176.117 -0.373 0.000 1.106 226 I CA 0.834 61.901 61.300 -0.389 0.000 1.411 226 I CB -0.314 37.394 38.000 -0.487 0.000 1.082 226 I HN 0.125 nan 8.210 nan 0.000 0.420 227 R N 0.490 120.857 120.500 -0.222 0.000 2.127 227 R HA -0.244 4.096 4.340 0.000 0.000 0.238 227 R C 2.236 178.510 176.300 -0.043 0.000 1.134 227 R CA 1.330 57.356 56.100 -0.123 0.000 0.975 227 R CB -0.326 29.919 30.300 -0.092 0.000 0.865 227 R HN 0.305 nan 8.270 nan 0.000 0.447 228 Q N 0.600 120.373 119.800 -0.046 0.000 2.226 228 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 228 Q C 1.798 177.826 176.000 0.047 0.000 0.975 228 Q CA 1.603 57.406 55.803 0.000 0.000 0.866 228 Q CB 0.122 28.857 28.738 -0.006 0.000 0.915 228 Q HN 0.211 nan 8.270 nan 0.000 0.440 229 Q N -1.520 118.306 119.800 0.044 0.000 2.141 229 Q HA 0.059 4.399 4.340 0.000 0.000 0.194 229 Q C 1.166 177.372 176.000 0.343 0.000 0.975 229 Q CA 0.994 56.900 55.803 0.172 0.000 0.834 229 Q CB -0.217 28.569 28.738 0.081 0.000 0.916 229 Q HN 0.386 nan 8.270 nan 0.000 0.484 230 F N 0.222 120.154 119.950 -0.030 0.000 2.494 230 F HA -0.061 4.466 4.527 0.001 0.000 0.298 230 F C 1.863 177.656 175.800 -0.012 0.000 1.106 230 F CA 1.072 59.060 58.000 -0.020 0.000 1.452 230 F CB -0.692 38.215 39.000 -0.154 0.000 1.085 230 F HN 0.106 nan 8.300 nan 0.000 0.569 231 T N -1.764 112.895 114.554 0.175 0.000 3.044 231 T HA -0.032 4.318 4.350 0.000 0.000 0.250 231 T C 0.274 175.023 174.700 0.082 0.000 1.081 231 T CA 0.059 62.213 62.100 0.090 0.000 1.040 231 T CB -0.159 68.737 68.868 0.045 0.000 0.962 231 T HN -0.059 nan 8.240 nan 0.000 0.506 232 D N 1.703 122.169 120.400 0.110 0.000 2.339 232 D HA 0.202 4.842 4.640 0.000 0.000 0.241 232 D C -1.788 174.552 176.300 0.066 0.000 1.183 232 D CA -2.511 51.538 54.000 0.080 0.000 0.859 232 D CB 1.734 42.588 40.800 0.090 0.000 1.067 232 D HN -0.016 nan 8.370 nan 0.000 0.484 233 P HA -0.127 nan 4.420 nan 0.000 0.217 233 P C 0.451 177.729 177.300 -0.036 0.000 1.151 233 P CA 1.023 64.147 63.100 0.041 0.000 0.849 233 P CB 0.312 32.032 31.700 0.034 0.000 0.787 234 D N -1.771 118.561 120.400 -0.114 0.000 2.347 234 D HA 0.038 4.679 4.640 0.000 0.000 0.213 234 D C 1.787 177.792 176.300 -0.491 0.000 0.985 234 D CA 0.676 54.483 54.000 -0.323 0.000 0.879 234 D CB 0.076 40.789 40.800 -0.145 0.000 0.919 234 D HN 0.262 nan 8.370 nan 0.000 0.526 235 L N -0.428 120.689 121.223 -0.178 0.000 2.362 235 L HA 0.093 4.433 4.340 0.000 0.000 0.204 235 L C 1.067 178.054 176.870 0.194 0.000 1.060 235 L CA 0.522 55.372 54.840 0.017 0.000 0.827 235 L CB 0.527 42.715 42.059 0.216 0.000 1.027 235 L HN -0.048 nan 8.230 nan 0.000 0.474 236 T N -2.158 112.547 114.554 0.252 0.000 2.933 236 T HA 0.476 4.826 4.350 0.000 0.000 0.305 236 T C -0.774 174.108 174.700 0.303 0.000 1.092 236 T CA -0.384 61.932 62.100 0.359 0.000 1.008 236 T CB 2.561 71.638 68.868 0.349 0.000 1.102 236 T HN -0.057 nan 8.240 nan 0.000 0.469 237 T N 2.830 117.582 114.554 0.330 0.000 2.883 237 T HA 0.675 5.025 4.350 0.000 0.000 0.301 237 T C -1.935 172.929 174.700 0.273 0.000 1.158 237 T CA -0.709 61.542 62.100 0.252 0.000 1.007 237 T CB 1.354 70.347 68.868 0.209 0.000 1.186 237 T HN 0.619 nan 8.240 nan 0.000 0.499 238 F N 3.384 123.385 119.950 0.085 0.000 2.469 238 F HA 0.749 5.277 4.527 0.001 0.000 0.332 238 F C -0.731 175.112 175.800 0.070 0.000 1.103 238 F CA -0.727 57.334 58.000 0.102 0.000 0.979 238 F CB 1.527 40.539 39.000 0.019 0.000 1.137 238 F HN 0.394 nan 8.300 nan 0.000 0.463 239 V N 6.656 126.612 119.914 0.070 0.000 2.444 239 V HA 0.472 4.592 4.120 0.000 0.000 0.294 239 V C -0.924 175.296 176.094 0.209 0.000 1.022 239 V CA -0.560 61.837 62.300 0.161 0.000 0.850 239 V CB 0.734 32.569 31.823 0.020 0.000 0.992 239 V HN 0.984 nan 8.190 nan 0.000 0.426 240 C N 5.640 125.155 119.300 0.358 0.000 2.534 240 C HA 0.776 5.236 4.460 0.000 0.000 0.385 240 C C 0.255 175.333 174.990 0.148 0.000 1.264 240 C CA -0.567 58.642 59.018 0.318 0.000 2.342 240 C CB 0.667 28.513 27.740 0.176 0.000 2.564 240 C HN 0.754 nan 8.230 nan 0.000 0.603 241 V N 1.388 121.373 119.914 0.119 0.000 2.735 241 V HA 0.767 4.887 4.120 0.000 0.000 0.310 241 V C -0.060 176.064 176.094 0.050 0.000 1.061 241 V CA -0.315 62.029 62.300 0.073 0.000 0.913 241 V CB 1.414 33.277 31.823 0.066 0.000 1.005 241 V HN 1.244 nan 8.190 nan 0.000 0.428 242 C N 3.980 123.301 119.300 0.034 0.000 3.285 242 C HA 0.844 5.305 4.460 0.000 0.000 0.325 242 C C -1.059 173.944 174.990 0.022 0.000 1.304 242 C CA -0.732 58.294 59.018 0.013 0.000 1.319 242 C CB 0.919 28.647 27.740 -0.020 0.000 1.640 242 C HN 0.907 nan 8.230 nan 0.000 0.477 243 I N 1.442 122.018 120.570 0.011 0.000 2.793 243 I HA 0.630 4.800 4.170 0.000 0.000 0.313 243 I C 0.743 176.864 176.117 0.007 0.000 0.998 243 I CA -0.396 60.916 61.300 0.021 0.000 1.140 243 I CB 1.997 40.009 38.000 0.019 0.000 1.327 243 I HN 0.892 nan 8.210 nan 0.000 0.491 244 S N 4.459 120.176 115.700 0.028 0.000 4.069 244 S HA 0.314 4.784 4.470 0.000 0.000 0.192 244 S C -0.265 174.337 174.600 0.003 0.000 1.441 244 S CA -0.233 57.991 58.200 0.041 0.000 0.994 244 S CB -1.074 62.171 63.200 0.075 0.000 1.456 244 S HN 0.645 nan 8.310 nan 0.000 0.458 245 E N 0.415 120.532 120.200 -0.138 0.000 2.392 245 E HA 0.289 4.640 4.350 0.000 0.000 0.269 245 E C -0.031 176.253 176.600 -0.527 0.000 0.924 245 E CA -0.819 55.401 56.400 -0.301 0.000 0.784 245 E CB 0.786 30.426 29.700 -0.101 0.000 1.292 245 E HN 0.329 nan 8.360 nan 0.000 0.447 246 F N 1.549 120.982 119.950 -0.862 0.000 2.043 246 F HA -0.219 4.308 4.527 0.000 0.000 0.297 246 F C 1.657 177.376 175.800 -0.135 0.000 1.121 246 F CA 1.792 59.456 58.000 -0.560 0.000 1.199 246 F CB -0.085 38.726 39.000 -0.316 0.000 0.968 246 F HN 0.404 nan 8.300 nan 0.000 0.478 247 L N -0.948 120.251 121.223 -0.040 0.000 2.191 247 L HA -0.216 4.125 4.340 0.000 0.000 0.212 247 L C 2.626 179.441 176.870 -0.092 0.000 1.103 247 L CA 1.467 56.269 54.840 -0.064 0.000 0.769 247 L CB -0.910 41.172 42.059 0.037 0.000 0.908 247 L HN 0.230 nan 8.230 nan 0.000 0.438 248 S N -0.036 115.604 115.700 -0.100 0.000 2.414 248 S HA -0.083 4.387 4.470 0.000 0.000 0.227 248 S C 1.803 176.336 174.600 -0.111 0.000 1.022 248 S CA 0.523 58.675 58.200 -0.080 0.000 0.958 248 S CB -0.024 63.142 63.200 -0.057 0.000 0.797 248 S HN 0.325 nan 8.310 nan 0.000 0.493 249 L N 0.500 121.625 121.223 -0.164 0.000 2.056 249 L HA 0.110 4.451 4.340 0.000 0.000 0.207 249 L C 1.743 178.438 176.870 -0.292 0.000 1.078 249 L CA 1.933 56.662 54.840 -0.186 0.000 0.749 249 L CB -1.011 40.941 42.059 -0.178 0.000 0.901 249 L HN 0.323 nan 8.230 nan 0.000 0.433 250 Y N 0.042 120.140 120.300 -0.338 0.000 2.263 250 Y HA -0.131 4.419 4.550 0.000 0.000 0.292 250 Y C 2.637 178.429 175.900 -0.179 0.000 1.130 250 Y CA 1.491 59.413 58.100 -0.298 0.000 1.179 250 Y CB -0.325 37.856 38.460 -0.465 0.000 0.998 250 Y HN 0.386 nan 8.280 nan 0.000 0.532 251 E N -0.075 120.094 120.200 -0.052 0.000 2.077 251 E HA -0.166 4.184 4.350 0.000 0.000 0.193 251 E C 1.968 178.525 176.600 -0.071 0.000 0.989 251 E CA 2.303 58.679 56.400 -0.040 0.000 0.800 251 E CB -0.644 29.038 29.700 -0.030 0.000 0.746 251 E HN 0.269 nan 8.360 nan 0.000 0.452 252 T N 0.935 115.427 114.554 -0.104 0.000 2.788 252 T HA -0.110 4.240 4.350 0.000 0.000 0.268 252 T C 1.534 176.133 174.700 -0.170 0.000 1.044 252 T CA 1.271 63.292 62.100 -0.131 0.000 1.139 252 T CB -0.225 68.549 68.868 -0.156 0.000 0.867 252 T HN 0.173 nan 8.240 nan 0.000 0.454 253 E N 1.305 121.401 120.200 -0.174 0.000 2.072 253 E HA -0.094 4.256 4.350 0.000 0.000 0.191 253 E C 2.400 178.923 176.600 -0.127 0.000 0.985 253 E CA 0.813 57.124 56.400 -0.149 0.000 0.801 253 E CB -0.209 29.345 29.700 -0.243 0.000 0.750 253 E HN 0.380 nan 8.360 nan 0.000 0.452 254 R N 0.559 120.995 120.500 -0.107 0.000 2.096 254 R HA -0.141 4.199 4.340 0.000 0.000 0.240 254 R C 2.643 178.869 176.300 -0.123 0.000 1.139 254 R CA 1.329 57.379 56.100 -0.084 0.000 0.952 254 R CB -0.477 29.800 30.300 -0.039 0.000 0.854 254 R HN 0.223 nan 8.270 nan 0.000 0.436 255 L N 0.655 121.798 121.223 -0.133 0.000 2.027 255 L HA -0.154 4.186 4.340 0.000 0.000 0.206 255 L C 2.331 179.042 176.870 -0.266 0.000 1.074 255 L CA 1.386 56.111 54.840 -0.191 0.000 0.745 255 L CB -0.183 41.776 42.059 -0.167 0.000 0.898 255 L HN 0.305 nan 8.230 nan 0.000 0.433 256 I N -0.561 119.881 120.570 -0.213 0.000 2.361 256 I HA -0.291 3.880 4.170 0.000 0.000 0.251 256 I C 2.582 178.600 176.117 -0.165 0.000 1.133 256 I CA 0.752 61.948 61.300 -0.175 0.000 1.413 256 I CB -0.334 37.595 38.000 -0.119 0.000 1.073 256 I HN 0.418 nan 8.210 nan 0.000 0.424 257 Q N 0.600 120.301 119.800 -0.164 0.000 2.016 257 Q HA -0.241 4.099 4.340 0.000 0.000 0.200 257 Q C 2.030 177.869 176.000 -0.268 0.000 0.978 257 Q CA 1.603 57.308 55.803 -0.164 0.000 0.833 257 Q CB -0.506 28.152 28.738 -0.132 0.000 0.895 257 Q HN 0.574 nan 8.270 nan 0.000 0.427 258 E N 0.561 120.554 120.200 -0.345 0.000 2.085 258 E HA -0.177 4.173 4.350 0.000 0.000 0.194 258 E C 2.044 178.113 176.600 -0.885 0.000 0.994 258 E CA 0.854 56.901 56.400 -0.588 0.000 0.801 258 E CB -0.071 29.335 29.700 -0.491 0.000 0.743 258 E HN 0.279 nan 8.360 nan 0.000 0.453 259 L N 0.530 121.387 121.223 -0.610 0.000 2.201 259 L HA -0.112 4.228 4.340 0.000 0.000 0.212 259 L C 2.480 179.153 176.870 -0.329 0.000 1.105 259 L CA 0.520 55.052 54.840 -0.513 0.000 0.775 259 L CB -0.215 41.566 42.059 -0.462 0.000 0.913 259 L HN 0.266 nan 8.230 nan 0.000 0.440 260 I N -0.414 119.997 120.570 -0.266 0.000 2.353 260 I HA -0.250 3.921 4.170 0.000 0.000 0.248 260 I C 2.762 178.788 176.117 -0.151 0.000 1.119 260 I CA 1.387 62.598 61.300 -0.148 0.000 1.417 260 I CB -0.189 37.753 38.000 -0.096 0.000 1.078 260 I HN 0.314 nan 8.210 nan 0.000 0.421 261 S N 0.259 115.812 115.700 -0.246 0.000 2.442 261 S HA -0.188 4.282 4.470 0.000 0.000 0.236 261 S C 1.857 176.427 174.600 -0.050 0.000 1.007 261 S CA 1.029 59.118 58.200 -0.184 0.000 0.965 261 S CB -0.678 62.362 63.200 -0.267 0.000 0.773 261 S HN 0.560 nan 8.310 nan 0.000 0.504 262 Y N 0.680 120.890 120.300 -0.149 0.000 2.500 262 Y HA 0.152 4.702 4.550 -0.000 0.000 0.270 262 Y C 0.730 176.544 175.900 -0.143 0.000 1.134 262 Y CA -0.250 57.744 58.100 -0.177 0.000 1.293 262 Y CB 0.312 38.622 38.460 -0.249 0.000 1.063 262 Y HN 0.186 nan 8.280 nan 0.000 0.534 263 D N -0.133 120.280 120.400 0.022 0.000 3.059 263 D HA -0.175 4.465 4.640 0.000 0.000 0.208 263 D C -0.053 176.249 176.300 0.003 0.000 1.079 263 D CA 0.652 54.653 54.000 0.002 0.000 0.986 263 D CB -1.381 39.422 40.800 0.004 0.000 1.090 263 D HN 0.299 nan 8.370 nan 0.000 0.428 264 M N 1.216 120.810 119.600 -0.010 0.000 2.250 264 M HA 0.289 4.770 4.480 0.000 0.000 0.344 264 M C -0.120 176.174 176.300 -0.010 0.000 1.150 264 M CA -0.133 55.156 55.300 -0.018 0.000 1.147 264 M CB 1.045 33.605 32.600 -0.067 0.000 1.498 264 M HN -0.082 nan 8.290 nan 0.000 0.461 265 D N 2.811 123.229 120.400 0.030 0.000 2.348 265 D HA 0.419 5.059 4.640 0.000 0.000 0.253 265 D C -1.462 174.861 176.300 0.038 0.000 1.161 265 D CA 0.066 54.085 54.000 0.031 0.000 0.876 265 D CB 0.663 41.504 40.800 0.069 0.000 1.160 265 D HN 0.404 nan 8.370 nan 0.000 0.459 266 V N 5.265 125.162 119.914 -0.029 0.000 2.447 266 V HA 0.332 4.452 4.120 0.000 0.000 0.292 266 V C 0.419 176.286 176.094 -0.378 0.000 1.021 266 V CA -0.728 61.555 62.300 -0.029 0.000 0.850 266 V CB 1.299 33.160 31.823 0.062 0.000 1.005 266 V HN 0.780 nan 8.190 nan 0.000 0.426 267 N N 1.967 120.443 118.700 -0.373 0.000 2.082 267 N HA 0.144 4.884 4.740 0.000 0.000 0.228 267 N C -0.261 175.086 175.510 -0.272 0.000 1.341 267 N CA -0.010 52.616 53.050 -0.707 0.000 0.873 267 N CB 0.803 39.131 38.487 -0.264 0.000 1.137 267 N HN 0.615 nan 8.380 nan 0.000 0.505 268 S N 0.849 116.577 115.700 0.045 0.000 2.571 268 S HA 0.531 5.001 4.470 0.000 0.000 0.284 268 S C -0.843 173.901 174.600 0.240 0.000 1.128 268 S CA -0.502 57.825 58.200 0.211 0.000 0.970 268 S CB 2.143 65.413 63.200 0.117 0.000 1.039 268 S HN 0.131 nan 8.310 nan 0.000 0.485 269 I N 2.876 123.582 120.570 0.225 0.000 2.465 269 I HA 0.461 4.631 4.170 0.000 0.000 0.291 269 I C -0.930 175.245 176.117 0.097 0.000 1.014 269 I CA -0.678 60.691 61.300 0.114 0.000 1.093 269 I CB 1.640 39.625 38.000 -0.026 0.000 1.267 269 I HN 0.494 nan 8.210 nan 0.000 0.431 270 I N 6.688 127.304 120.570 0.078 0.000 2.307 270 I HA 0.224 4.394 4.170 0.000 0.000 0.289 270 I C -0.345 175.814 176.117 0.070 0.000 1.021 270 I CA -0.685 60.660 61.300 0.075 0.000 1.224 270 I CB 1.490 39.530 38.000 0.066 0.000 1.376 270 I HN 0.209 nan 8.210 nan 0.000 0.470 271 V N 6.108 126.070 119.914 0.079 0.000 2.284 271 V HA 0.176 4.297 4.120 0.000 0.000 0.260 271 V C 0.291 176.439 176.094 0.089 0.000 1.084 271 V CA -0.528 61.817 62.300 0.075 0.000 0.894 271 V CB 0.388 32.260 31.823 0.081 0.000 1.119 271 V HN 0.675 nan 8.190 nan 0.000 0.484 272 N N 2.733 121.487 118.700 0.089 0.000 2.434 272 N HA 0.243 4.983 4.740 0.000 0.000 0.266 272 N C 0.519 176.085 175.510 0.093 0.000 1.223 272 N CA -0.058 53.062 53.050 0.117 0.000 0.972 272 N CB 0.581 39.148 38.487 0.134 0.000 1.207 272 N HN 0.607 nan 8.380 nan 0.000 0.525 273 Q N -1.544 118.320 119.800 0.108 0.000 2.481 273 Q HA -0.204 4.136 4.340 0.000 0.000 0.258 273 Q C -0.883 175.147 176.000 0.050 0.000 0.961 273 Q CA 0.157 56.002 55.803 0.070 0.000 1.121 273 Q CB -1.441 27.326 28.738 0.048 0.000 1.503 273 Q HN 0.364 nan 8.270 nan 0.000 0.544 274 L N 1.249 122.488 121.223 0.027 0.000 2.456 274 L HA 0.212 4.552 4.340 0.000 0.000 0.272 274 L C 0.418 177.188 176.870 -0.167 0.000 1.189 274 L CA 0.592 55.396 54.840 -0.059 0.000 0.846 274 L CB 0.658 42.584 42.059 -0.221 0.000 1.111 274 L HN 0.291 nan 8.230 nan 0.000 0.475 275 L N 0.793 121.916 121.223 -0.166 0.000 2.366 275 L HA 0.482 4.823 4.340 0.000 0.000 0.266 275 L C -0.867 175.536 176.870 -0.779 0.000 1.010 275 L CA -0.615 54.092 54.840 -0.222 0.000 0.879 275 L CB 0.450 42.492 42.059 -0.028 0.000 1.228 275 L HN 0.265 nan 8.230 nan 0.000 0.439 276 F N 2.738 122.215 119.950 -0.787 0.000 2.670 276 F HA 0.246 4.773 4.527 0.000 0.000 0.345 276 F C 1.774 177.021 175.800 -0.923 0.000 1.303 276 F CA 0.110 57.302 58.000 -1.346 0.000 1.172 276 F CB 0.258 38.934 39.000 -0.539 0.000 1.602 276 F HN 0.743 nan 8.300 nan 0.000 0.679 277 A N 1.321 123.526 122.820 -1.023 0.000 2.121 277 A HA -0.129 4.191 4.320 0.000 0.000 0.218 277 A C 2.153 179.606 177.584 -0.218 0.000 1.154 277 A CA 1.004 52.809 52.037 -0.385 0.000 0.679 277 A CB -0.399 18.511 19.000 -0.151 0.000 0.795 277 A HN 0.635 nan 8.150 nan 0.000 0.458 278 E N -0.504 119.533 120.200 -0.272 0.000 2.204 278 E HA -0.169 4.181 4.350 0.000 0.000 0.194 278 E C 2.038 178.636 176.600 -0.004 0.000 0.989 278 E CA 0.739 57.138 56.400 -0.002 0.000 0.824 278 E CB -0.532 29.269 29.700 0.168 0.000 0.756 278 E HN 0.845 nan 8.360 nan 0.000 0.477 279 N N 1.435 120.113 118.700 -0.036 0.000 2.573 279 N HA -0.262 4.478 4.740 0.000 0.000 0.196 279 N C 1.265 176.767 175.510 -0.014 0.000 1.064 279 N CA 2.057 55.097 53.050 -0.017 0.000 0.922 279 N CB -1.403 37.080 38.487 -0.006 0.000 0.947 279 N HN 0.462 nan 8.380 nan 0.000 0.450 280 D N -4.709 115.684 120.400 -0.012 0.000 3.006 280 D HA -0.034 4.606 4.640 0.000 0.000 0.208 280 D C 0.646 176.928 176.300 -0.030 0.000 1.116 280 D CA 2.346 56.339 54.000 -0.012 0.000 0.998 280 D CB -2.517 38.281 40.800 -0.004 0.000 1.124 280 D HN 1.729 nan 8.370 nan 0.000 0.413 281 Q N -1.833 117.941 119.800 -0.043 0.000 2.361 281 Q HA 0.767 5.107 4.340 0.000 0.000 0.250 281 Q C 1.380 177.309 176.000 -0.119 0.000 1.023 281 Q CA 1.495 57.245 55.803 -0.087 0.000 0.915 281 Q CB -0.494 28.183 28.738 -0.102 0.000 1.238 281 Q HN 2.403 nan 8.270 nan 0.000 0.451 282 E N -1.430 118.706 120.200 -0.107 0.000 3.801 282 E HA -0.280 4.070 4.350 0.000 0.000 0.319 282 E C 1.004 177.574 176.600 -0.049 0.000 0.784 282 E CA 2.293 58.635 56.400 -0.096 0.000 1.183 282 E CB -2.919 26.687 29.700 -0.156 0.000 1.601 282 E HN 2.463 nan 8.360 nan 0.000 0.441 283 H N -1.977 117.072 119.070 -0.035 0.000 2.565 283 H HA 0.281 4.837 4.556 0.000 0.000 0.285 283 H C 2.545 177.873 175.328 0.000 0.000 1.064 283 H CA 2.174 58.215 56.048 -0.011 0.000 1.196 283 H CB -1.860 27.900 29.762 -0.004 0.000 1.332 283 H HN 1.723 nan 8.280 nan 0.000 0.621 284 N N -0.476 118.219 118.700 -0.008 0.000 2.405 284 N HA -0.084 4.657 4.740 0.000 0.000 0.189 284 N C 1.449 176.965 175.510 0.009 0.000 1.021 284 N CA 1.269 54.318 53.050 -0.001 0.000 0.891 284 N CB -0.820 37.663 38.487 -0.008 0.000 0.955 284 N HN 0.825 nan 8.380 nan 0.000 0.443 285 C N 0.373 119.682 119.300 0.015 0.000 2.350 285 C HA 0.471 4.931 4.460 0.000 0.000 0.348 285 C C 1.444 176.456 174.990 0.037 0.000 1.260 285 C CA -0.883 58.150 59.018 0.025 0.000 1.966 285 C CB 0.561 28.318 27.740 0.028 0.000 2.380 285 C HN 0.563 nan 8.230 nan 0.000 0.535 286 K N 3.085 123.507 120.400 0.037 0.000 2.168 286 K HA 0.026 4.346 4.320 0.000 0.000 0.201 286 K C 2.136 178.768 176.600 0.053 0.000 1.049 286 K CA 0.671 56.985 56.287 0.045 0.000 0.974 286 K CB -0.161 32.360 32.500 0.035 0.000 0.792 286 K HN 0.690 nan 8.250 nan 0.000 0.463 287 R N 0.819 121.346 120.500 0.046 0.000 2.119 287 R HA -0.165 4.175 4.340 0.000 0.000 0.246 287 R C 2.446 178.785 176.300 0.066 0.000 1.146 287 R CA 1.873 58.003 56.100 0.049 0.000 0.962 287 R CB -0.412 29.912 30.300 0.040 0.000 0.863 287 R HN 0.211 nan 8.270 nan 0.000 0.442 288 C N -0.086 119.256 119.300 0.070 0.000 2.466 288 C HA -0.023 4.437 4.460 0.000 0.000 0.278 288 C C 2.576 177.647 174.990 0.135 0.000 1.288 288 C CA 0.208 59.281 59.018 0.092 0.000 1.722 288 C CB -0.561 27.223 27.740 0.074 0.000 2.017 288 C HN 0.500 nan 8.230 nan 0.000 0.488 289 Q N 0.920 120.793 119.800 0.123 0.000 2.197 289 Q HA -0.163 4.177 4.340 0.000 0.000 0.207 289 Q C 2.440 178.546 176.000 0.177 0.000 0.984 289 Q CA 1.986 57.890 55.803 0.168 0.000 0.869 289 Q CB -0.698 28.111 28.738 0.120 0.000 0.906 289 Q HN 0.755 nan 8.270 nan 0.000 0.426 290 A N 0.938 123.829 122.820 0.119 0.000 1.858 290 A HA -0.180 4.140 4.320 0.000 0.000 0.216 290 A C 2.188 179.834 177.584 0.103 0.000 1.190 290 A CA 1.207 53.298 52.037 0.090 0.000 0.617 290 A CB -0.457 18.581 19.000 0.064 0.000 0.827 290 A HN 0.192 nan 8.150 nan 0.000 0.443 291 R N -1.370 119.206 120.500 0.126 0.000 2.096 291 R HA -0.209 4.131 4.340 0.000 0.000 0.240 291 R C 2.202 178.612 176.300 0.183 0.000 1.139 291 R CA 1.777 57.959 56.100 0.137 0.000 0.952 291 R CB -0.575 29.809 30.300 0.140 0.000 0.854 291 R HN 0.882 nan 8.270 nan 0.000 0.436 292 W N 1.968 123.278 121.300 0.017 0.000 2.335 292 W HA -0.282 4.378 4.660 0.000 0.000 0.311 292 W C 1.952 178.475 176.519 0.006 0.000 1.213 292 W CA 1.356 58.701 57.345 0.000 0.000 1.274 292 W CB -0.165 29.299 29.460 0.007 0.000 1.148 292 W HN 0.094 nan 8.180 nan 0.000 0.498 293 K N 0.326 120.673 120.400 -0.088 0.000 2.074 293 K HA -0.305 4.016 4.320 0.000 0.000 0.209 293 K C 2.307 178.759 176.600 -0.247 0.000 1.048 293 K CA 2.117 58.270 56.287 -0.225 0.000 0.926 293 K CB -0.695 31.766 32.500 -0.066 0.000 0.713 293 K HN 0.208 nan 8.250 nan 0.000 0.444 294 M N 0.834 120.367 119.600 -0.112 0.000 2.059 294 M HA -0.254 4.226 4.480 0.000 0.000 0.259 294 M C 1.989 178.267 176.300 -0.036 0.000 1.072 294 M CA 1.767 57.044 55.300 -0.039 0.000 1.117 294 M CB -0.309 32.345 32.600 0.090 0.000 1.320 294 M HN 0.204 nan 8.290 nan 0.000 0.408 295 Q N 0.473 120.245 119.800 -0.046 0.000 2.096 295 Q HA -0.264 4.077 4.340 0.000 0.000 0.208 295 Q C 2.042 177.889 176.000 -0.255 0.000 0.993 295 Q CA 2.282 58.050 55.803 -0.059 0.000 0.862 295 Q CB -0.414 28.297 28.738 -0.045 0.000 0.915 295 Q HN 0.600 nan 8.270 nan 0.000 0.416 296 K N 0.877 120.897 120.400 -0.633 0.000 2.063 296 K HA -0.196 4.124 4.320 0.000 0.000 0.208 296 K C 2.120 178.520 176.600 -0.332 0.000 1.048 296 K CA 1.307 57.218 56.287 -0.627 0.000 0.928 296 K CB -0.140 31.862 32.500 -0.829 0.000 0.713 296 K HN 0.098 nan 8.250 nan 0.000 0.442 297 K N 0.235 120.442 120.400 -0.322 0.000 2.063 297 K HA -0.203 4.117 4.320 0.000 0.000 0.208 297 K C 1.703 178.082 176.600 -0.367 0.000 1.048 297 K CA 1.687 57.756 56.287 -0.362 0.000 0.928 297 K CB -0.086 32.116 32.500 -0.496 0.000 0.713 297 K HN 0.217 nan 8.250 nan 0.000 0.442 298 Y N 0.365 120.626 120.300 -0.066 0.000 2.448 298 Y HA 0.016 4.566 4.550 0.000 0.000 0.289 298 Y C 2.037 177.920 175.900 -0.029 0.000 1.114 298 Y CA 0.225 58.317 58.100 -0.014 0.000 1.235 298 Y CB 0.117 38.593 38.460 0.027 0.000 1.045 298 Y HN -0.027 nan 8.280 nan 0.000 0.554 299 L N -0.020 121.235 121.223 0.053 0.000 2.079 299 L HA -0.264 4.077 4.340 0.000 0.000 0.210 299 L C 1.445 178.328 176.870 0.021 0.000 1.081 299 L CA 1.401 56.260 54.840 0.032 0.000 0.752 299 L CB -0.277 41.767 42.059 -0.026 0.000 0.896 299 L HN 0.224 nan 8.230 nan 0.000 0.433 300 D N -0.949 119.434 120.400 -0.028 0.000 2.178 300 D HA -0.166 4.474 4.640 0.000 0.000 0.202 300 D C 2.244 178.529 176.300 -0.024 0.000 0.974 300 D CA 0.823 54.804 54.000 -0.033 0.000 0.841 300 D CB 0.045 40.804 40.800 -0.070 0.000 0.953 300 D HN 0.357 nan 8.370 nan 0.000 0.478 301 Q N -0.081 119.714 119.800 -0.008 0.000 2.020 301 Q HA -0.000 4.340 4.340 0.000 0.000 0.198 301 Q C 2.363 178.349 176.000 -0.023 0.000 0.974 301 Q CA 0.654 56.453 55.803 -0.007 0.000 0.829 301 Q CB 0.001 28.782 28.738 0.071 0.000 0.894 301 Q HN 0.300 nan 8.270 nan 0.000 0.433 302 I N 1.277 121.880 120.570 0.056 0.000 2.248 302 I HA -0.307 3.864 4.170 0.000 0.000 0.248 302 I C 1.528 177.701 176.117 0.093 0.000 1.107 302 I CA 1.029 62.405 61.300 0.126 0.000 1.373 302 I CB -0.293 37.807 38.000 0.166 0.000 1.055 302 I HN 0.204 nan 8.210 nan 0.000 0.418 303 D N 0.235 120.665 120.400 0.049 0.000 2.183 303 D HA -0.159 4.481 4.640 0.000 0.000 0.203 303 D C 2.077 178.371 176.300 -0.010 0.000 0.969 303 D CA 1.002 55.028 54.000 0.042 0.000 0.842 303 D CB 0.027 40.853 40.800 0.042 0.000 0.957 303 D HN 0.402 nan 8.370 nan 0.000 0.484 304 E N -0.255 119.911 120.200 -0.056 0.000 2.250 304 E HA 0.023 4.374 4.350 0.000 0.000 0.192 304 E C 2.078 178.574 176.600 -0.174 0.000 0.986 304 E CA 0.046 56.394 56.400 -0.086 0.000 0.849 304 E CB 0.261 29.916 29.700 -0.075 0.000 0.797 304 E HN 0.192 nan 8.360 nan 0.000 0.482 305 L N -0.344 120.692 121.223 -0.312 0.000 2.209 305 L HA -0.047 4.294 4.340 0.000 0.000 0.207 305 L C 0.619 176.988 176.870 -0.835 0.000 1.094 305 L CA 0.687 55.154 54.840 -0.622 0.000 0.790 305 L CB 0.164 41.662 42.059 -0.935 0.000 0.932 305 L HN 0.168 nan 8.230 nan 0.000 0.447 306 Y N -1.057 119.135 120.300 -0.180 0.000 2.685 306 Y HA 0.149 4.699 4.550 0.000 0.000 0.339 306 Y C 1.501 177.388 175.900 -0.022 0.000 0.961 306 Y CA -0.367 57.586 58.100 -0.244 0.000 1.330 306 Y CB 0.027 38.187 38.460 -0.500 0.000 1.269 306 Y HN 0.060 nan 8.280 nan 0.000 0.566 307 E N 0.802 121.036 120.200 0.057 0.000 2.118 307 E HA -0.250 4.100 4.350 0.000 0.000 0.195 307 E C 0.902 177.576 176.600 0.124 0.000 0.992 307 E CA 1.742 58.187 56.400 0.074 0.000 0.804 307 E CB 0.207 29.922 29.700 0.025 0.000 0.741 307 E HN 0.497 nan 8.360 nan 0.000 0.458 308 D N -0.836 119.678 120.400 0.191 0.000 2.347 308 D HA 0.023 4.663 4.640 0.000 0.000 0.215 308 D C -0.045 176.373 176.300 0.197 0.000 0.976 308 D CA 0.331 54.438 54.000 0.179 0.000 0.884 308 D CB 0.021 40.934 40.800 0.188 0.000 0.915 308 D HN 0.087 nan 8.370 nan 0.000 0.526 309 F N -0.627 119.329 119.950 0.011 0.000 2.368 309 F HA 0.237 4.764 4.527 0.000 0.000 0.315 309 F C 0.892 176.654 175.800 -0.063 0.000 1.145 309 F CA -0.785 57.213 58.000 -0.004 0.000 1.095 309 F CB 0.665 39.708 39.000 0.070 0.000 1.286 309 F HN -0.195 nan 8.300 nan 0.000 0.530 310 H N 0.322 119.521 119.070 0.214 0.000 2.787 310 H HA 0.313 4.869 4.556 0.000 0.000 0.275 310 H C -0.820 174.609 175.328 0.168 0.000 1.183 310 H CA -0.366 55.766 56.048 0.140 0.000 1.290 310 H CB 0.563 30.368 29.762 0.072 0.000 1.438 310 H HN 0.124 nan 8.280 nan 0.000 0.487 311 V N 5.280 125.347 119.914 0.254 0.000 2.284 311 V HA 0.028 4.148 4.120 0.000 0.000 0.260 311 V C 0.095 176.292 176.094 0.172 0.000 1.084 311 V CA -0.582 61.836 62.300 0.197 0.000 0.894 311 V CB 0.730 32.658 31.823 0.174 0.000 1.119 311 V HN 0.444 nan 8.190 nan 0.000 0.484 312 V N 5.903 125.910 119.914 0.155 0.000 2.432 312 V HA 0.491 4.611 4.120 0.000 0.000 0.271 312 V C 0.158 176.330 176.094 0.130 0.000 1.046 312 V CA -0.430 61.950 62.300 0.133 0.000 0.945 312 V CB 1.303 33.185 31.823 0.099 0.000 0.992 312 V HN 0.795 nan 8.190 nan 0.000 0.471 313 K N 7.583 128.082 120.400 0.165 0.000 2.276 313 K HA 0.560 4.881 4.320 0.000 0.000 0.285 313 K C -0.368 176.345 176.600 0.188 0.000 1.062 313 K CA -0.003 56.413 56.287 0.216 0.000 0.918 313 K CB 0.976 33.681 32.500 0.342 0.000 1.055 313 K HN 0.647 nan 8.250 nan 0.000 0.477 314 M N 5.354 125.032 119.600 0.129 0.000 2.311 314 M HA 0.369 4.849 4.480 0.000 0.000 0.325 314 M C -2.343 174.001 176.300 0.074 0.000 1.061 314 M CA -2.919 52.383 55.300 0.003 0.000 0.957 314 M CB 1.475 34.072 32.600 -0.004 0.000 1.646 314 M HN 0.359 nan 8.290 nan 0.000 0.434 315 P HA 0.173 nan 4.420 nan 0.000 0.272 315 P C -0.807 176.544 177.300 0.084 0.000 1.223 315 P CA -0.589 62.487 63.100 -0.040 0.000 0.784 315 P CB 1.012 32.263 31.700 -0.747 0.000 0.923 316 L N 3.495 124.751 121.223 0.056 0.000 2.281 316 L HA 0.276 4.616 4.340 0.000 0.000 0.285 316 L C -0.255 176.613 176.870 -0.003 0.000 1.074 316 L CA -0.235 54.629 54.840 0.040 0.000 0.817 316 L CB -0.222 41.858 42.059 0.034 0.000 1.168 316 L HN 0.402 nan 8.230 nan 0.000 0.434 317 C N 3.248 122.532 119.300 -0.028 0.000 2.396 317 C HA 0.711 5.171 4.460 0.000 0.000 0.359 317 C C 0.850 175.827 174.990 -0.021 0.000 1.307 317 C CA -0.528 58.453 59.018 -0.063 0.000 2.392 317 C CB 0.790 28.468 27.740 -0.103 0.000 2.245 317 C HN 0.952 nan 8.230 nan 0.000 0.615 318 A N 1.304 124.128 122.820 0.007 0.000 2.650 318 A HA 0.602 4.922 4.320 0.000 0.000 0.320 318 A C 0.642 178.236 177.584 0.016 0.000 1.466 318 A CA 0.695 52.767 52.037 0.058 0.000 1.099 318 A CB -0.987 18.093 19.000 0.133 0.000 1.136 318 A HN 2.064 nan 8.150 nan 0.000 0.532 319 G N 1.931 110.729 108.800 -0.003 0.000 2.512 319 G HA2 -0.055 3.905 3.960 0.000 0.000 0.210 319 G HA3 -0.055 3.905 3.960 0.000 0.000 0.210 319 G C -0.301 174.563 174.900 -0.060 0.000 1.295 319 G CA -0.157 44.930 45.100 -0.021 0.000 0.934 319 G HN 1.360 nan 8.290 nan 0.000 0.554 320 E N -0.598 119.564 120.200 -0.063 0.000 2.319 320 E HA 0.606 4.956 4.350 0.000 0.000 0.268 320 E C -0.139 176.385 176.600 -0.127 0.000 1.050 320 E CA -0.841 55.502 56.400 -0.095 0.000 0.878 320 E CB 1.489 31.148 29.700 -0.069 0.000 1.066 320 E HN 0.546 nan 8.360 nan 0.000 0.406 321 I N 2.602 123.057 120.570 -0.192 0.000 2.347 321 I HA 0.328 4.499 4.170 0.000 0.000 0.283 321 I C 0.004 176.010 176.117 -0.184 0.000 1.058 321 I CA -0.390 60.770 61.300 -0.233 0.000 1.202 321 I CB 0.358 38.093 38.000 -0.442 0.000 1.386 321 I HN 0.385 nan 8.210 nan 0.000 0.475 322 R N 3.591 124.020 120.500 -0.117 0.000 2.837 322 R HA 0.797 5.137 4.340 0.000 0.000 0.271 322 R C -0.468 175.808 176.300 -0.040 0.000 0.993 322 R CA -0.948 55.096 56.100 -0.094 0.000 0.931 322 R CB 2.353 32.617 30.300 -0.060 0.000 1.206 322 R HN 0.710 nan 8.270 nan 0.000 0.474 323 G N 0.942 109.741 108.800 -0.003 0.000 2.777 323 G HA2 -0.197 3.764 3.960 0.000 0.000 0.686 323 G HA3 -0.197 3.764 3.960 0.000 0.000 0.686 323 G C 0.092 175.069 174.900 0.128 0.000 1.177 323 G CA -0.293 44.861 45.100 0.090 0.000 0.775 323 G HN 0.564 nan 8.290 nan 0.000 0.613 324 L N 1.661 123.036 121.223 0.252 0.000 2.051 324 L HA -0.131 4.209 4.340 0.000 0.000 0.214 324 L C 2.321 179.265 176.870 0.124 0.000 1.076 324 L CA 3.207 58.200 54.840 0.255 0.000 0.758 324 L CB -0.800 41.374 42.059 0.192 0.000 0.890 324 L HN 0.712 nan 8.230 nan 0.000 0.433 325 N N 0.065 118.814 118.700 0.081 0.000 2.058 325 N HA -0.162 4.578 4.740 0.000 0.000 0.191 325 N C 1.614 177.144 175.510 0.032 0.000 1.037 325 N CA 1.743 54.820 53.050 0.046 0.000 0.848 325 N CB -0.419 38.090 38.487 0.037 0.000 1.021 325 N HN 0.465 nan 8.380 nan 0.000 0.422 326 N N 0.406 119.120 118.700 0.024 0.000 2.216 326 N HA -0.019 4.721 4.740 0.000 0.000 0.183 326 N C 1.797 177.315 175.510 0.012 0.000 1.017 326 N CA 0.348 53.404 53.050 0.010 0.000 0.861 326 N CB -0.248 38.230 38.487 -0.016 0.000 0.986 326 N HN 0.247 nan 8.380 nan 0.000 0.428 327 L N 1.047 122.270 121.223 -0.000 0.000 2.042 327 L HA -0.177 4.164 4.340 0.000 0.000 0.210 327 L C 2.605 179.503 176.870 0.047 0.000 1.076 327 L CA 1.670 56.509 54.840 -0.002 0.000 0.749 327 L CB -0.763 41.260 42.059 -0.059 0.000 0.893 327 L HN 0.351 nan 8.230 nan 0.000 0.432 328 T N -3.541 111.035 114.554 0.036 0.000 2.857 328 T HA -0.181 4.170 4.350 0.000 0.000 0.266 328 T C 1.880 176.543 174.700 -0.062 0.000 1.048 328 T CA 0.730 62.828 62.100 -0.004 0.000 1.139 328 T CB -0.137 68.732 68.868 0.001 0.000 0.874 328 T HN 0.185 nan 8.240 nan 0.000 0.455 329 K N -0.253 120.121 120.400 -0.042 0.000 2.063 329 K HA -0.025 4.295 4.320 0.000 0.000 0.208 329 K C 1.922 178.386 176.600 -0.226 0.000 1.048 329 K CA 1.536 57.760 56.287 -0.104 0.000 0.928 329 K CB -0.366 32.124 32.500 -0.017 0.000 0.713 329 K HN 0.385 nan 8.250 nan 0.000 0.442 330 F N 1.718 121.525 119.950 -0.238 0.000 2.060 330 F HA -0.236 4.291 4.527 0.000 0.000 0.295 330 F C 2.584 178.200 175.800 -0.306 0.000 1.120 330 F CA 1.867 59.733 58.000 -0.224 0.000 1.205 330 F CB -0.799 38.147 39.000 -0.090 0.000 0.986 330 F HN 0.047 nan 8.300 nan 0.000 0.470 331 S N 0.100 115.750 115.700 -0.083 0.000 2.428 331 S HA -0.414 4.057 4.470 0.000 0.000 0.240 331 S C 2.098 176.521 174.600 -0.294 0.000 1.036 331 S CA 1.687 59.788 58.200 -0.165 0.000 1.009 331 S CB -1.284 61.877 63.200 -0.065 0.000 0.803 331 S HN 0.765 nan 8.310 nan 0.000 0.486 332 Q N 0.371 119.909 119.800 -0.437 0.000 2.248 332 Q HA -0.130 4.210 4.340 0.000 0.000 0.208 332 Q C 1.046 176.821 176.000 -0.375 0.000 0.984 332 Q CA 1.560 57.090 55.803 -0.454 0.000 0.875 332 Q CB -0.319 28.048 28.738 -0.618 0.000 0.910 332 Q HN 0.847 nan 8.270 nan 0.000 0.433 333 F N -0.186 119.659 119.950 -0.176 0.000 2.731 333 F HA 0.098 4.626 4.527 0.000 0.000 0.304 333 F C 1.381 177.086 175.800 -0.159 0.000 1.133 333 F CA -0.284 57.621 58.000 -0.157 0.000 1.380 333 F CB 0.326 39.193 39.000 -0.222 0.000 1.079 333 F HN 0.059 nan 8.300 nan 0.000 0.550 334 L N -0.586 120.605 121.223 -0.053 0.000 2.416 334 L HA 0.006 4.346 4.340 0.000 0.000 0.216 334 L C 1.948 178.813 176.870 -0.008 0.000 1.098 334 L CA 0.459 55.272 54.840 -0.045 0.000 0.840 334 L CB -0.205 41.803 42.059 -0.086 0.000 0.981 334 L HN 0.147 nan 8.230 nan 0.000 0.462 335 N N 0.476 119.175 118.700 -0.002 0.000 2.333 335 N HA -0.068 4.672 4.740 0.000 0.000 0.183 335 N C 0.628 176.159 175.510 0.036 0.000 1.030 335 N CA 0.877 53.948 53.050 0.035 0.000 0.867 335 N CB 0.442 38.945 38.487 0.026 0.000 1.027 335 N HN -0.052 nan 8.380 nan 0.000 0.435 336 K N 1.574 122.002 120.400 0.047 0.000 2.389 336 K HA 0.067 4.387 4.320 0.000 0.000 0.261 336 K C -0.819 175.851 176.600 0.117 0.000 1.014 336 K CA -0.633 55.684 56.287 0.050 0.000 0.920 336 K CB 0.537 33.063 32.500 0.042 0.000 1.149 336 K HN 0.160 nan 8.250 nan 0.000 0.444 337 E N 4.337 124.587 120.200 0.082 0.000 2.708 337 E HA -0.234 4.117 4.350 0.000 0.000 0.260 337 E C -0.657 175.979 176.600 0.060 0.000 0.937 337 E CA 0.246 56.701 56.400 0.092 0.000 0.953 337 E CB 0.102 29.845 29.700 0.072 0.000 0.915 337 E HN 0.478 nan 8.360 nan 0.000 0.487 338 Y N 3.361 123.574 120.300 -0.145 0.000 2.578 338 Y HA 0.006 4.557 4.550 0.000 0.000 0.339 338 Y C 0.023 175.678 175.900 -0.408 0.000 1.231 338 Y CA 0.284 58.110 58.100 -0.457 0.000 1.461 338 Y CB 0.668 38.724 38.460 -0.675 0.000 1.323 338 Y HN 0.567 nan 8.280 nan 0.000 0.590 339 N N 7.765 125.802 118.700 -1.105 0.000 2.626 339 N HA 0.261 5.002 4.740 0.000 0.000 0.249 339 N C -2.173 172.568 175.510 -1.282 0.000 1.021 339 N CA -2.394 50.123 53.050 -0.887 0.000 0.886 339 N CB 1.448 39.642 38.487 -0.488 0.000 1.149 339 N HN 0.412 nan 8.380 nan 0.000 0.517 340 P HA -0.158 nan 4.420 nan 0.000 0.219 340 P C 1.350 178.365 177.300 -0.475 0.000 1.144 340 P CA 1.076 63.610 63.100 -0.942 0.000 0.806 340 P CB 0.741 31.937 31.700 -0.839 0.000 0.771 341 I N -0.715 119.624 120.570 -0.384 0.000 2.296 341 I HA -0.120 4.050 4.170 0.000 0.000 0.242 341 I C 2.304 178.301 176.117 -0.201 0.000 1.087 341 I CA 1.592 62.763 61.300 -0.215 0.000 1.393 341 I CB -0.947 36.960 38.000 -0.155 0.000 1.093 341 I HN -0.035 nan 8.210 nan 0.000 0.421 342 T N -0.550 113.850 114.554 -0.256 0.000 2.852 342 T HA -0.061 4.290 4.350 0.000 0.000 0.256 342 T C 1.225 175.807 174.700 -0.196 0.000 1.038 342 T CA 0.877 62.862 62.100 -0.192 0.000 1.141 342 T CB -0.209 68.553 68.868 -0.176 0.000 0.869 342 T HN 0.163 nan 8.240 nan 0.000 0.439 343 D N 1.181 121.359 120.400 -0.370 0.000 2.352 343 D HA 0.123 4.763 4.640 0.000 0.000 0.232 343 D C 2.025 178.240 176.300 -0.141 0.000 1.055 343 D CA 0.134 53.954 54.000 -0.300 0.000 0.891 343 D CB -0.483 39.940 40.800 -0.629 0.000 0.897 343 D HN 0.451 nan 8.370 nan 0.000 0.529 344 G N 1.655 110.386 108.800 -0.115 0.000 2.446 344 G HA2 -0.283 3.678 3.960 0.000 0.000 0.217 344 G HA3 -0.283 3.678 3.960 0.000 0.000 0.217 344 G C 1.624 176.675 174.900 0.252 0.000 1.168 344 G CA 0.449 45.621 45.100 0.121 0.000 0.771 344 G HN 0.189 nan 8.290 nan 0.000 0.551 345 K N 0.487 120.997 120.400 0.183 0.000 2.362 345 K HA -0.047 4.274 4.320 0.000 0.000 0.202 345 K C 2.394 179.101 176.600 0.178 0.000 1.045 345 K CA 0.785 57.185 56.287 0.188 0.000 0.936 345 K CB -0.527 32.034 32.500 0.103 0.000 0.747 345 K HN 0.392 nan 8.250 nan 0.000 0.467 346 V N 1.679 121.696 119.914 0.172 0.000 2.535 346 V HA -0.099 4.021 4.120 0.000 0.000 0.246 346 V C 2.160 178.365 176.094 0.186 0.000 1.045 346 V CA 1.128 63.554 62.300 0.209 0.000 1.058 346 V CB -0.536 31.505 31.823 0.364 0.000 0.689 346 V HN 0.296 nan 8.190 nan 0.000 0.461 347 I N -3.788 116.839 120.570 0.095 0.000 3.684 347 I HA 0.042 4.213 4.170 0.000 0.000 0.304 347 I C 1.717 177.708 176.117 -0.211 0.000 1.278 347 I CA 1.071 62.343 61.300 -0.048 0.000 1.272 347 I CB -0.331 37.557 38.000 -0.188 0.000 1.029 347 I HN 0.169 nan 8.210 nan 0.000 0.458 348 Y N 1.720 122.088 120.300 0.114 0.000 2.485 348 Y HA 0.288 4.838 4.550 0.000 0.000 0.260 348 Y C 1.410 177.346 175.900 0.060 0.000 1.173 348 Y CA -0.235 57.909 58.100 0.073 0.000 1.252 348 Y CB -0.030 38.464 38.460 0.057 0.000 1.123 348 Y HN 0.299 nan 8.280 nan 0.000 0.524 349 E N -0.417 119.882 120.200 0.165 0.000 2.501 349 E HA 0.197 4.548 4.350 0.000 0.000 0.201 349 E C -0.438 176.211 176.600 0.083 0.000 1.016 349 E CA 0.141 56.609 56.400 0.115 0.000 0.920 349 E CB 0.536 30.296 29.700 0.100 0.000 1.023 349 E HN 0.176 nan 8.360 nan 0.000 0.474 350 L N 0.000 121.270 121.223 0.078 0.000 2.949 350 L HA 0.000 4.340 4.340 0.000 0.000 0.249 350 L CA 0.000 54.867 54.840 0.045 0.000 0.813 350 L CB 0.000 42.076 42.059 0.029 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502