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 1jpm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.408 176.300 0.180 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 K N 3.964 124.480 120.400 0.194 0.000 2.270 2 K HA 0.693 5.013 4.320 -0.000 0.000 0.255 2 K C -0.758 175.933 176.600 0.151 0.000 0.936 2 K CA -0.845 55.538 56.287 0.159 0.000 0.809 2 K CB 2.273 34.822 32.500 0.081 0.000 1.131 2 K HN 0.623 nan 8.250 nan 0.000 0.427 3 I N 4.711 125.309 120.570 0.046 0.000 2.452 3 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 3 I C 1.339 177.382 176.117 -0.125 0.000 1.079 3 I CA 0.281 61.475 61.300 -0.177 0.000 1.387 3 I CB 0.278 38.160 38.000 -0.198 0.000 1.404 3 I HN 0.673 nan 8.210 nan 0.000 0.522 4 I N 2.832 123.310 120.570 -0.153 0.000 4.403 4 I HA 0.415 4.585 4.170 -0.000 0.000 0.331 4 I C 0.526 176.580 176.117 -0.105 0.000 1.327 4 I CA -0.171 61.074 61.300 -0.092 0.000 1.175 4 I CB 0.441 38.412 38.000 -0.049 0.000 1.165 4 I HN 0.535 nan 8.210 nan 0.000 0.413 5 R N 1.668 122.073 120.500 -0.158 0.000 2.561 5 R HA 0.645 4.985 4.340 -0.000 0.000 0.266 5 R C -2.214 173.979 176.300 -0.179 0.000 1.091 5 R CA -0.569 55.449 56.100 -0.137 0.000 0.927 5 R CB 2.403 32.638 30.300 -0.108 0.000 1.240 5 R HN 0.234 nan 8.270 nan 0.000 0.449 6 I N 3.330 123.815 120.570 -0.142 0.000 2.468 6 I HA 0.339 4.509 4.170 -0.000 0.000 0.285 6 I C -0.841 175.203 176.117 -0.121 0.000 1.039 6 I CA -0.563 60.640 61.300 -0.161 0.000 1.074 6 I CB 2.243 40.142 38.000 -0.169 0.000 1.228 6 I HN 0.575 nan 8.210 nan 0.000 0.436 7 E N 3.693 123.818 120.200 -0.126 0.000 2.288 7 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 7 E C -0.892 175.666 176.600 -0.070 0.000 0.885 7 E CA -0.857 55.507 56.400 -0.060 0.000 0.767 7 E CB 2.716 32.386 29.700 -0.049 0.000 1.220 7 E HN 0.592 nan 8.360 nan 0.000 0.427 8 T N -1.317 113.243 114.554 0.009 0.000 2.893 8 T HA 0.751 5.101 4.350 -0.000 0.000 0.291 8 T C -0.406 174.345 174.700 0.085 0.000 1.028 8 T CA -0.846 61.270 62.100 0.026 0.000 0.995 8 T CB 1.496 70.370 68.868 0.010 0.000 1.051 8 T HN 0.453 nan 8.240 nan 0.000 0.470 9 S N 1.468 117.219 115.700 0.085 0.000 2.618 9 S HA 0.769 5.239 4.470 -0.000 0.000 0.277 9 S C -1.038 173.620 174.600 0.096 0.000 1.138 9 S CA -1.318 56.934 58.200 0.087 0.000 0.844 9 S CB 1.732 64.984 63.200 0.087 0.000 1.127 9 S HN 0.902 nan 8.310 nan 0.000 0.474 10 R N 0.475 121.024 120.500 0.082 0.000 2.664 10 R HA 0.792 5.132 4.340 -0.000 0.000 0.286 10 R C -0.556 175.792 176.300 0.080 0.000 0.967 10 R CA -0.836 55.314 56.100 0.082 0.000 0.933 10 R CB 1.562 31.902 30.300 0.066 0.000 1.146 10 R HN 0.840 nan 8.270 nan 0.000 0.468 11 I N -2.244 118.379 120.570 0.089 0.000 2.969 11 I HA 0.848 5.018 4.170 -0.000 0.000 0.307 11 I C -1.216 174.946 176.117 0.076 0.000 1.149 11 I CA -1.141 60.207 61.300 0.080 0.000 1.008 11 I CB 2.677 40.739 38.000 0.103 0.000 1.232 11 I HN 0.618 nan 8.210 nan 0.000 0.435 12 A N 4.343 127.200 122.820 0.061 0.000 2.499 12 A HA 0.687 5.007 4.320 -0.000 0.000 0.280 12 A C -1.170 176.448 177.584 0.057 0.000 1.135 12 A CA -0.493 51.581 52.037 0.061 0.000 0.744 12 A CB 1.206 20.235 19.000 0.049 0.000 1.213 12 A HN 0.517 nan 8.150 nan 0.000 0.434 13 V N 4.853 124.809 119.914 0.070 0.000 2.370 13 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 13 V C -2.067 174.069 176.094 0.070 0.000 1.023 13 V CA -1.802 60.537 62.300 0.065 0.000 0.857 13 V CB 1.444 33.312 31.823 0.075 0.000 0.985 13 V HN 0.800 nan 8.190 nan 0.000 0.443 14 P HA 0.068 nan 4.420 nan 0.000 0.264 14 P C -0.566 176.782 177.300 0.080 0.000 1.183 14 P CA 0.119 63.265 63.100 0.076 0.000 0.763 14 P CB 0.841 32.578 31.700 0.062 0.000 0.807 15 L N 2.903 124.183 121.223 0.095 0.000 2.350 15 L HA 0.166 4.506 4.340 -0.000 0.000 0.275 15 L C 2.187 179.107 176.870 0.084 0.000 1.099 15 L CA -0.214 54.682 54.840 0.093 0.000 0.808 15 L CB 0.634 42.762 42.059 0.116 0.000 1.149 15 L HN 0.436 nan 8.230 nan 0.000 0.442 16 T N -1.237 113.360 114.554 0.071 0.000 2.951 16 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 16 T C 0.586 175.328 174.700 0.070 0.000 1.073 16 T CA 0.770 62.910 62.100 0.066 0.000 1.134 16 T CB -0.077 68.828 68.868 0.061 0.000 0.884 16 T HN 0.376 nan 8.240 nan 0.000 0.479 17 K N 2.555 122.999 120.400 0.074 0.000 2.675 17 K HA 0.411 4.731 4.320 -0.000 0.000 0.224 17 K C -2.873 173.781 176.600 0.090 0.000 1.003 17 K CA -1.810 54.520 56.287 0.072 0.000 1.034 17 K CB 1.950 34.489 32.500 0.065 0.000 1.218 17 K HN 0.188 nan 8.250 nan 0.000 0.507 18 P HA 0.085 nan 4.420 nan 0.000 0.269 18 P C -0.696 176.572 177.300 -0.054 0.000 1.215 18 P CA -0.202 62.814 63.100 -0.140 0.000 0.780 18 P CB 0.402 31.840 31.700 -0.436 0.000 0.898 19 F N -2.575 117.247 119.950 -0.214 0.000 2.629 19 F HA 0.807 5.334 4.527 -0.000 0.000 0.316 19 F C -0.449 175.253 175.800 -0.162 0.000 1.081 19 F CA -1.461 56.448 58.000 -0.152 0.000 0.954 19 F CB 0.672 39.611 39.000 -0.102 0.000 1.337 19 F HN 0.354 nan 8.300 nan 0.000 0.474 20 K N 0.193 120.589 120.400 -0.007 0.000 2.156 20 K HA 0.823 5.143 4.320 -0.000 0.000 0.254 20 K C -0.296 176.339 176.600 0.058 0.000 0.950 20 K CA -0.216 56.022 56.287 -0.081 0.000 0.849 20 K CB 1.021 33.492 32.500 -0.047 0.000 1.100 20 K HN 1.118 nan 8.250 nan 0.000 0.434 21 T N -2.754 111.798 114.554 -0.004 0.000 2.870 21 T HA 0.615 4.965 4.350 -0.000 0.000 0.277 21 T C 1.494 176.208 174.700 0.024 0.000 1.000 21 T CA 0.185 62.317 62.100 0.054 0.000 0.982 21 T CB 1.352 70.247 68.868 0.045 0.000 1.249 21 T HN 0.940 nan 8.240 nan 0.000 0.589 22 A N -0.253 122.584 122.820 0.029 0.000 2.019 22 A HA 0.177 4.497 4.320 -0.000 0.000 0.219 22 A C 2.092 179.683 177.584 0.012 0.000 1.164 22 A CA 1.076 53.125 52.037 0.019 0.000 0.644 22 A CB -0.966 18.046 19.000 0.021 0.000 0.805 22 A HN 0.746 nan 8.150 nan 0.000 0.449 23 L N -2.115 119.113 121.223 0.008 0.000 2.609 23 L HA 0.236 4.576 4.340 -0.000 0.000 0.230 23 L C 1.056 177.924 176.870 -0.003 0.000 1.087 23 L CA 0.239 55.082 54.840 0.005 0.000 0.874 23 L CB 0.066 42.130 42.059 0.008 0.000 1.114 23 L HN 0.602 nan 8.230 nan 0.000 0.488 24 R N -2.191 118.297 120.500 -0.020 0.000 3.061 24 R HA 0.460 4.800 4.340 -0.000 0.000 0.265 24 R C -1.179 175.064 176.300 -0.096 0.000 1.003 24 R CA -0.787 55.293 56.100 -0.033 0.000 0.871 24 R CB 0.739 31.027 30.300 -0.020 0.000 1.458 24 R HN -0.356 nan 8.270 nan 0.000 0.431 25 T N 1.078 115.562 114.554 -0.116 0.000 2.809 25 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 25 T C -0.838 173.601 174.700 -0.435 0.000 0.992 25 T CA -0.688 61.227 62.100 -0.309 0.000 0.957 25 T CB 1.605 70.307 68.868 -0.278 0.000 0.942 25 T HN 0.319 nan 8.240 nan 0.000 0.439 26 V N 4.588 124.058 119.914 -0.739 0.000 2.432 26 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 26 V C -0.240 175.471 176.094 -0.638 0.000 1.043 26 V CA -0.269 61.642 62.300 -0.647 0.000 0.925 26 V CB 0.619 31.865 31.823 -0.963 0.000 0.985 26 V HN 0.929 nan 8.190 nan 0.000 0.466 27 Y N 1.949 122.141 120.300 -0.179 0.000 2.462 27 Y HA 0.192 4.742 4.550 -0.000 0.000 0.253 27 Y C 1.408 177.288 175.900 -0.034 0.000 1.095 27 Y CA 0.141 58.188 58.100 -0.087 0.000 1.283 27 Y CB 0.603 39.028 38.460 -0.058 0.000 1.138 27 Y HN 0.710 nan 8.280 nan 0.000 0.522 28 T N -1.634 112.984 114.554 0.106 0.000 2.916 28 T HA 0.827 5.177 4.350 -0.000 0.000 0.292 28 T C -0.601 174.151 174.700 0.086 0.000 1.055 28 T CA -0.973 61.182 62.100 0.092 0.000 1.009 28 T CB 2.082 70.999 68.868 0.081 0.000 1.118 28 T HN 0.066 nan 8.240 nan 0.000 0.497 29 A N 1.935 124.813 122.820 0.097 0.000 2.253 29 A HA 0.614 4.934 4.320 -0.000 0.000 0.316 29 A C 0.076 177.717 177.584 0.095 0.000 1.327 29 A CA -0.733 51.368 52.037 0.108 0.000 0.917 29 A CB 0.048 19.112 19.000 0.107 0.000 1.162 29 A HN 0.854 nan 8.150 nan 0.000 0.535 30 E N 1.158 121.413 120.200 0.090 0.000 2.248 30 E HA 0.651 5.001 4.350 -0.000 0.000 0.272 30 E C -0.341 176.312 176.600 0.088 0.000 1.008 30 E CA -0.433 56.017 56.400 0.083 0.000 0.856 30 E CB 1.704 31.447 29.700 0.071 0.000 1.120 30 E HN 0.797 nan 8.360 nan 0.000 0.397 31 S N -0.508 115.249 115.700 0.093 0.000 2.565 31 S HA 0.303 4.773 4.470 -0.000 0.000 0.274 31 S C -1.100 173.562 174.600 0.104 0.000 1.144 31 S CA -1.005 57.253 58.200 0.096 0.000 0.849 31 S CB 0.926 64.189 63.200 0.106 0.000 1.103 31 S HN 0.182 nan 8.310 nan 0.000 0.455 32 V N 2.778 122.747 119.914 0.092 0.000 2.407 32 V HA 0.470 4.590 4.120 -0.000 0.000 0.278 32 V C -0.431 175.731 176.094 0.113 0.000 1.037 32 V CA -0.667 61.687 62.300 0.091 0.000 0.900 32 V CB 0.982 32.842 31.823 0.062 0.000 0.983 32 V HN 0.776 nan 8.190 nan 0.000 0.459 33 I N 5.573 126.232 120.570 0.148 0.000 2.359 33 I HA 0.436 4.606 4.170 -0.000 0.000 0.294 33 I C -0.017 176.179 176.117 0.131 0.000 0.987 33 I CA -0.474 60.953 61.300 0.212 0.000 1.225 33 I CB 1.644 39.861 38.000 0.362 0.000 1.366 33 I HN 0.242 nan 8.210 nan 0.000 0.466 34 V N 7.451 127.426 119.914 0.102 0.000 2.459 34 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 34 V C -0.004 176.032 176.094 -0.096 0.000 1.029 34 V CA -0.795 61.499 62.300 -0.008 0.000 0.874 34 V CB 2.072 33.878 31.823 -0.029 0.000 0.985 34 V HN 0.621 nan 8.190 nan 0.000 0.438 35 R N 4.075 124.447 120.500 -0.213 0.000 2.409 35 R HA 0.645 4.985 4.340 -0.000 0.000 0.313 35 R C -1.087 175.025 176.300 -0.312 0.000 0.953 35 R CA -0.212 55.638 56.100 -0.417 0.000 0.849 35 R CB 1.587 31.582 30.300 -0.509 0.000 1.171 35 R HN 0.657 nan 8.270 nan 0.000 0.458 36 I N 2.665 123.050 120.570 -0.308 0.000 2.330 36 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 36 I C -0.244 175.642 176.117 -0.386 0.000 1.001 36 I CA -0.441 60.654 61.300 -0.341 0.000 1.193 36 I CB 2.087 39.879 38.000 -0.346 0.000 1.345 36 I HN 0.487 nan 8.210 nan 0.000 0.461 37 T N 5.678 120.017 114.554 -0.357 0.000 2.767 37 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 37 T C -0.527 173.996 174.700 -0.296 0.000 0.963 37 T CA -0.249 61.720 62.100 -0.218 0.000 1.019 37 T CB 0.428 69.218 68.868 -0.129 0.000 0.923 37 T HN 0.150 nan 8.240 nan 0.000 0.468 38 Y N 1.528 121.815 120.300 -0.021 0.000 2.432 38 Y HA 0.230 4.780 4.550 -0.000 0.000 0.322 38 Y C 1.794 177.695 175.900 0.002 0.000 1.246 38 Y CA -1.202 56.897 58.100 -0.002 0.000 1.268 38 Y CB 0.648 39.118 38.460 0.016 0.000 1.276 38 Y HN 0.644 nan 8.280 nan 0.000 0.499 39 D N -1.353 119.146 120.400 0.164 0.000 2.265 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.208 39 D C 1.503 177.856 176.300 0.088 0.000 0.977 39 D CA 1.539 55.594 54.000 0.093 0.000 0.871 39 D CB -0.690 40.155 40.800 0.075 0.000 0.925 39 D HN 0.427 nan 8.370 nan 0.000 0.485 40 S N -1.597 114.171 115.700 0.115 0.000 2.561 40 S HA 0.299 4.769 4.470 -0.000 0.000 0.225 40 S C 1.911 176.556 174.600 0.076 0.000 0.977 40 S CA 0.475 58.721 58.200 0.076 0.000 0.926 40 S CB -0.227 63.006 63.200 0.055 0.000 0.769 40 S HN 0.622 nan 8.310 nan 0.000 0.533 41 G N 0.776 109.635 108.800 0.097 0.000 2.213 41 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.236 41 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.236 41 G C 0.340 175.304 174.900 0.107 0.000 0.991 41 G CA -0.083 45.066 45.100 0.082 0.000 0.629 41 G HN 1.290 nan 8.290 nan 0.000 0.517 42 A N -0.290 122.613 122.820 0.139 0.000 2.466 42 A HA 0.599 4.919 4.320 -0.000 0.000 0.238 42 A C 0.362 178.090 177.584 0.240 0.000 1.074 42 A CA 0.895 53.027 52.037 0.158 0.000 0.774 42 A CB 0.827 19.877 19.000 0.083 0.000 1.015 42 A HN 1.228 nan 8.150 nan 0.000 0.498 43 V N 1.608 121.642 119.914 0.199 0.000 2.444 43 V HA 0.595 4.715 4.120 -0.000 0.000 0.294 43 V C 0.730 176.896 176.094 0.119 0.000 1.022 43 V CA -0.032 62.323 62.300 0.093 0.000 0.850 43 V CB 1.649 33.447 31.823 -0.041 0.000 0.992 43 V HN 1.211 nan 8.190 nan 0.000 0.426 44 G N 3.331 112.205 108.800 0.123 0.000 2.356 44 G HA2 0.559 4.519 3.960 -0.000 0.000 0.322 44 G HA3 0.559 4.519 3.960 -0.000 0.000 0.322 44 G C -1.469 173.397 174.900 -0.058 0.000 1.125 44 G CA -0.366 44.853 45.100 0.198 0.000 0.885 44 G HN 0.575 nan 8.290 nan 0.000 0.467 45 W N 0.746 122.116 121.300 0.116 0.000 2.551 45 W HA 0.683 5.343 4.660 -0.000 0.000 0.330 45 W C 0.407 176.950 176.519 0.038 0.000 1.063 45 W CA -0.387 57.003 57.345 0.074 0.000 1.222 45 W CB 2.603 32.095 29.460 0.054 0.000 1.349 45 W HN 0.787 nan 8.180 nan 0.000 0.536 46 G N 0.915 109.855 108.800 0.234 0.000 2.660 46 G HA2 0.620 4.579 3.960 -0.000 0.000 0.294 46 G HA3 0.620 4.579 3.960 -0.000 0.000 0.294 46 G C -2.043 172.923 174.900 0.110 0.000 1.369 46 G CA -0.719 44.459 45.100 0.130 0.000 0.912 46 G HN 0.392 nan 8.290 nan 0.000 0.479 47 E N -0.591 119.644 120.200 0.059 0.000 2.331 47 E HA 0.658 5.008 4.350 -0.000 0.000 0.275 47 E C -1.270 175.354 176.600 0.041 0.000 0.895 47 E CA -1.089 55.344 56.400 0.054 0.000 0.753 47 E CB 2.245 31.950 29.700 0.008 0.000 1.216 47 E HN 0.939 nan 8.360 nan 0.000 0.434 48 A N 4.966 127.817 122.820 0.052 0.000 2.547 48 A HA 0.507 4.827 4.320 -0.000 0.000 0.279 48 A C -2.874 174.741 177.584 0.052 0.000 1.088 48 A CA -1.165 50.897 52.037 0.041 0.000 0.796 48 A CB 1.500 20.518 19.000 0.031 0.000 1.308 48 A HN 0.408 nan 8.150 nan 0.000 0.415 49 P HA 0.571 nan 4.420 nan 0.000 0.283 49 P C -2.997 174.336 177.300 0.054 0.000 1.278 49 P CA -1.911 61.225 63.100 0.059 0.000 0.834 49 P CB 1.478 33.214 31.700 0.060 0.000 1.150 50 P HA 0.200 nan 4.420 nan 0.000 0.282 50 P C -0.577 176.758 177.300 0.058 0.000 1.249 50 P CA -0.135 62.999 63.100 0.057 0.000 0.806 50 P CB 0.455 32.189 31.700 0.057 0.000 0.984 51 T N -0.692 113.895 114.554 0.055 0.000 3.428 51 T HA 0.264 4.614 4.350 -0.000 0.000 0.301 51 T C 1.137 175.870 174.700 0.055 0.000 1.323 51 T CA -0.525 61.607 62.100 0.053 0.000 1.647 51 T CB -0.789 68.105 68.868 0.045 0.000 0.871 51 T HN 0.103 nan 8.240 nan 0.000 0.627 52 L N 0.664 121.919 121.223 0.052 0.000 2.129 52 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 52 L C 2.406 179.300 176.870 0.040 0.000 1.087 52 L CA 1.251 56.118 54.840 0.044 0.000 0.757 52 L CB -0.370 41.714 42.059 0.042 0.000 0.896 52 L HN 0.435 nan 8.230 nan 0.000 0.434 53 V N -0.947 118.991 119.914 0.041 0.000 2.878 53 V HA -0.087 4.033 4.120 -0.000 0.000 0.250 53 V C 1.993 178.109 176.094 0.038 0.000 1.075 53 V CA 1.023 63.342 62.300 0.030 0.000 1.096 53 V CB 0.282 32.118 31.823 0.021 0.000 0.724 53 V HN 0.289 nan 8.190 nan 0.000 0.467 54 I N 0.613 121.217 120.570 0.058 0.000 2.499 54 I HA -0.079 4.091 4.170 -0.000 0.000 0.243 54 I C 2.525 178.766 176.117 0.207 0.000 1.085 54 I CA 1.782 63.148 61.300 0.109 0.000 1.422 54 I CB -0.356 37.682 38.000 0.064 0.000 1.165 54 I HN 0.435 nan 8.210 nan 0.000 0.440 55 T N -2.722 111.934 114.554 0.169 0.000 3.034 55 T HA 0.297 4.647 4.350 -0.000 0.000 0.248 55 T C 1.602 176.349 174.700 0.079 0.000 1.040 55 T CA 0.704 62.919 62.100 0.192 0.000 1.107 55 T CB 0.808 69.787 68.868 0.184 0.000 0.932 55 T HN 0.493 nan 8.240 nan 0.000 0.474 56 G N 1.452 110.288 108.800 0.059 0.000 2.194 56 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.236 56 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.236 56 G C -0.371 174.550 174.900 0.035 0.000 0.987 56 G CA -0.003 45.118 45.100 0.034 0.000 0.635 56 G HN 0.594 nan 8.290 nan 0.000 0.520 57 D N 1.322 121.749 120.400 0.045 0.000 2.345 57 D HA 0.537 5.177 4.640 -0.000 0.000 0.247 57 D C 0.793 177.119 176.300 0.043 0.000 1.108 57 D CA 0.973 54.997 54.000 0.041 0.000 0.894 57 D CB 1.607 42.434 40.800 0.045 0.000 1.203 57 D HN 0.594 nan 8.370 nan 0.000 0.430 58 S N 1.036 116.760 115.700 0.041 0.000 2.677 58 S HA 0.324 4.794 4.470 -0.000 0.000 0.304 58 S C 1.299 175.927 174.600 0.046 0.000 1.108 58 S CA -0.799 57.426 58.200 0.043 0.000 0.944 58 S CB 1.707 64.930 63.200 0.038 0.000 1.127 58 S HN 0.210 nan 8.310 nan 0.000 0.511 59 M N 1.266 120.896 119.600 0.049 0.000 2.082 59 M HA -0.137 4.343 4.480 -0.000 0.000 0.258 59 M C 1.208 177.541 176.300 0.055 0.000 1.069 59 M CA 1.822 57.154 55.300 0.053 0.000 1.102 59 M CB -1.671 30.960 32.600 0.053 0.000 1.336 59 M HN 0.721 nan 8.290 nan 0.000 0.404 60 D N 0.404 120.835 120.400 0.052 0.000 2.117 60 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 60 D C 2.147 178.486 176.300 0.065 0.000 0.987 60 D CA 1.924 55.959 54.000 0.058 0.000 0.829 60 D CB -0.266 40.563 40.800 0.048 0.000 0.961 60 D HN 0.460 nan 8.370 nan 0.000 0.460 61 S N 0.252 115.984 115.700 0.053 0.000 2.383 61 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 61 S C 2.284 176.915 174.600 0.052 0.000 1.026 61 S CA 0.407 58.638 58.200 0.052 0.000 0.981 61 S CB -0.575 62.648 63.200 0.038 0.000 0.818 61 S HN 0.221 nan 8.310 nan 0.000 0.472 62 I N 1.754 122.351 120.570 0.045 0.000 2.142 62 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 62 I C 3.032 179.168 176.117 0.030 0.000 1.078 62 I CA 1.900 63.220 61.300 0.033 0.000 1.343 62 I CB -0.395 37.625 38.000 0.033 0.000 1.046 62 I HN 0.387 nan 8.210 nan 0.000 0.405 63 E N 0.136 120.370 120.200 0.057 0.000 2.077 63 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 63 E C 2.297 178.979 176.600 0.138 0.000 0.989 63 E CA 1.457 57.912 56.400 0.091 0.000 0.800 63 E CB 0.013 29.801 29.700 0.148 0.000 0.746 63 E HN 0.302 nan 8.360 nan 0.000 0.452 64 S N -0.173 115.611 115.700 0.140 0.000 2.368 64 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 64 S C 2.049 176.752 174.600 0.172 0.000 1.030 64 S CA 1.239 59.564 58.200 0.208 0.000 0.999 64 S CB -0.217 63.124 63.200 0.235 0.000 0.844 64 S HN 0.372 nan 8.310 nan 0.000 0.459 65 A N 1.345 124.222 122.820 0.095 0.000 1.908 65 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 65 A C 2.135 179.720 177.584 0.002 0.000 1.181 65 A CA 1.584 53.654 52.037 0.055 0.000 0.627 65 A CB -0.751 18.263 19.000 0.024 0.000 0.818 65 A HN 0.648 nan 8.150 nan 0.000 0.445 66 I N -1.535 118.999 120.570 -0.061 0.000 2.286 66 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 66 I C 2.406 178.389 176.117 -0.223 0.000 1.104 66 I CA 1.121 62.321 61.300 -0.167 0.000 1.397 66 I CB -0.511 37.332 38.000 -0.261 0.000 1.072 66 I HN 0.386 nan 8.210 nan 0.000 0.417 67 H N -0.332 118.652 119.070 -0.144 0.000 2.436 67 H HA -0.021 4.535 4.556 -0.000 0.000 0.294 67 H C 1.814 176.954 175.328 -0.314 0.000 1.048 67 H CA 1.172 57.061 56.048 -0.265 0.000 1.353 67 H CB 0.061 29.582 29.762 -0.402 0.000 1.414 67 H HN 0.428 nan 8.280 nan 0.000 0.536 68 H N -0.805 118.323 119.070 0.097 0.000 2.595 68 H HA 0.151 4.707 4.556 -0.000 0.000 0.265 68 H C 1.801 177.140 175.328 0.018 0.000 0.953 68 H CA 0.397 56.474 56.048 0.049 0.000 1.197 68 H CB 1.008 30.794 29.762 0.040 0.000 1.438 68 H HN 0.109 nan 8.280 nan 0.000 0.531 69 V N -0.126 119.845 119.914 0.095 0.000 3.054 69 V HA -0.014 4.106 4.120 -0.000 0.000 0.227 69 V C 2.383 178.479 176.094 0.002 0.000 1.252 69 V CA 0.180 62.507 62.300 0.046 0.000 1.279 69 V CB -0.039 31.805 31.823 0.035 0.000 1.118 69 V HN 0.065 nan 8.190 nan 0.000 0.504 70 L N 0.631 121.840 121.223 -0.025 0.000 2.005 70 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 70 L C 2.531 179.362 176.870 -0.064 0.000 1.072 70 L CA 2.106 56.915 54.840 -0.051 0.000 0.744 70 L CB -0.632 41.385 42.059 -0.070 0.000 0.895 70 L HN 0.335 nan 8.230 nan 0.000 0.433 71 K N 0.707 121.059 120.400 -0.081 0.000 2.001 71 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 71 K C -0.557 176.011 176.600 -0.054 0.000 1.050 71 K CA 2.017 58.252 56.287 -0.086 0.000 0.934 71 K CB -1.008 31.433 32.500 -0.099 0.000 0.718 71 K HN 0.181 nan 8.250 nan 0.000 0.443 72 P HA -0.107 nan 4.420 nan 0.000 0.228 72 P C 0.462 177.752 177.300 -0.017 0.000 1.151 72 P CA 1.498 64.590 63.100 -0.013 0.000 0.770 72 P CB 0.110 31.817 31.700 0.010 0.000 0.786 73 A N -0.636 122.170 122.820 -0.025 0.000 2.044 73 A HA 0.136 4.455 4.320 -0.000 0.000 0.213 73 A C 2.199 179.760 177.584 -0.039 0.000 1.169 73 A CA 0.363 52.386 52.037 -0.024 0.000 0.724 73 A CB -0.855 18.133 19.000 -0.020 0.000 0.840 73 A HN 0.116 nan 8.150 nan 0.000 0.463 74 L N -0.239 120.950 121.223 -0.056 0.000 2.354 74 L HA 0.207 4.547 4.340 -0.000 0.000 0.212 74 L C 0.202 177.031 176.870 -0.068 0.000 1.091 74 L CA -0.115 54.683 54.840 -0.071 0.000 0.828 74 L CB -0.317 41.685 42.059 -0.095 0.000 0.973 74 L HN 0.227 nan 8.230 nan 0.000 0.461 75 L N 0.888 122.072 121.223 -0.064 0.000 2.540 75 L HA 0.027 4.367 4.340 -0.000 0.000 0.276 75 L C 1.410 178.257 176.870 -0.039 0.000 1.212 75 L CA 0.927 55.730 54.840 -0.060 0.000 0.893 75 L CB 0.100 42.129 42.059 -0.050 0.000 1.138 75 L HN 0.417 nan 8.230 nan 0.000 0.491 76 G N 1.825 110.604 108.800 -0.035 0.000 2.253 76 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 76 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 76 G C 0.432 175.332 174.900 -0.001 0.000 0.998 76 G CA -0.300 44.791 45.100 -0.014 0.000 0.621 76 G HN 0.475 nan 8.290 nan 0.000 0.524 77 K N 1.403 121.798 120.400 -0.008 0.000 2.258 77 K HA 0.525 4.845 4.320 -0.000 0.000 0.264 77 K C 0.702 177.325 176.600 0.038 0.000 1.007 77 K CA 0.545 56.834 56.287 0.004 0.000 0.941 77 K CB 1.280 33.769 32.500 -0.019 0.000 0.966 77 K HN 0.724 nan 8.250 nan 0.000 0.480 78 S N 0.744 116.475 115.700 0.051 0.000 2.501 78 S HA 0.342 4.812 4.470 -0.000 0.000 0.301 78 S C 1.039 175.708 174.600 0.115 0.000 1.096 78 S CA -0.927 57.329 58.200 0.093 0.000 1.063 78 S CB 0.868 64.115 63.200 0.077 0.000 1.042 78 S HN 0.502 nan 8.310 nan 0.000 0.494 79 L N 1.459 122.789 121.223 0.178 0.000 2.633 79 L HA 0.021 4.361 4.340 -0.000 0.000 0.235 79 L C 2.438 179.453 176.870 0.241 0.000 1.163 79 L CA 0.693 55.687 54.840 0.257 0.000 0.859 79 L CB -0.990 41.264 42.059 0.326 0.000 0.973 79 L HN 0.949 nan 8.230 nan 0.000 0.451 80 A N 0.202 123.118 122.820 0.160 0.000 2.016 80 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 80 A C 1.701 179.356 177.584 0.119 0.000 1.162 80 A CA 1.120 53.239 52.037 0.136 0.000 0.662 80 A CB -0.310 18.744 19.000 0.090 0.000 0.812 80 A HN 0.390 nan 8.150 nan 0.000 0.450 81 G N -2.119 106.737 108.800 0.093 0.000 4.649 81 G HA2 0.366 4.326 3.960 -0.000 0.000 0.312 81 G HA3 0.366 4.326 3.960 -0.000 0.000 0.312 81 G C 0.358 175.279 174.900 0.035 0.000 1.403 81 G CA -0.307 44.827 45.100 0.057 0.000 1.248 81 G HN 0.271 nan 8.290 nan 0.000 0.581 82 Y N 0.826 121.049 120.300 -0.129 0.000 2.181 82 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 82 Y C 2.600 178.387 175.900 -0.189 0.000 1.146 82 Y CA 2.075 60.016 58.100 -0.265 0.000 1.164 82 Y CB 0.238 38.375 38.460 -0.539 0.000 0.982 82 Y HN 0.511 nan 8.280 nan 0.000 0.515 83 E N -0.003 120.210 120.200 0.021 0.000 2.070 83 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 83 E C 2.188 178.781 176.600 -0.013 0.000 1.004 83 E CA 1.752 58.157 56.400 0.010 0.000 0.805 83 E CB -0.478 29.240 29.700 0.029 0.000 0.744 83 E HN 0.418 nan 8.360 nan 0.000 0.451 84 A N 0.137 122.940 122.820 -0.029 0.000 1.969 84 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 84 A C 2.318 179.884 177.584 -0.031 0.000 1.169 84 A CA 1.280 53.304 52.037 -0.020 0.000 0.635 84 A CB -0.542 18.440 19.000 -0.030 0.000 0.810 84 A HN 0.364 nan 8.150 nan 0.000 0.445 85 I N -0.360 120.132 120.570 -0.129 0.000 2.202 85 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 85 I C 2.330 178.329 176.117 -0.197 0.000 1.091 85 I CA 1.041 62.225 61.300 -0.193 0.000 1.368 85 I CB -0.311 37.483 38.000 -0.343 0.000 1.058 85 I HN 0.285 nan 8.210 nan 0.000 0.410 86 L N -0.180 120.888 121.223 -0.258 0.000 2.046 86 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 86 L C 2.774 179.632 176.870 -0.020 0.000 1.077 86 L CA 1.342 56.081 54.840 -0.168 0.000 0.747 86 L CB -0.975 41.000 42.059 -0.140 0.000 0.896 86 L HN 0.417 nan 8.230 nan 0.000 0.432 87 H N 0.419 119.476 119.070 -0.023 0.000 2.353 87 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 87 H C 1.633 177.031 175.328 0.117 0.000 1.090 87 H CA 1.840 57.944 56.048 0.093 0.000 1.327 87 H CB 0.184 29.963 29.762 0.028 0.000 1.383 87 H HN 0.337 nan 8.280 nan 0.000 0.508 88 D N 0.556 121.025 120.400 0.115 0.000 2.144 88 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 88 D C 2.523 178.806 176.300 -0.027 0.000 0.984 88 D CA 0.814 54.848 54.000 0.056 0.000 0.834 88 D CB -0.110 40.710 40.800 0.034 0.000 0.955 88 D HN 0.460 nan 8.370 nan 0.000 0.465 89 I N 0.975 121.507 120.570 -0.064 0.000 2.226 89 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 89 I C 2.306 178.351 176.117 -0.121 0.000 1.100 89 I CA 0.955 62.203 61.300 -0.087 0.000 1.374 89 I CB -0.084 37.857 38.000 -0.099 0.000 1.057 89 I HN -0.067 nan 8.210 nan 0.000 0.413 90 Q N -0.415 119.281 119.800 -0.174 0.000 2.311 90 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 90 Q C 1.554 177.229 176.000 -0.541 0.000 0.954 90 Q CA 1.217 56.820 55.803 -0.333 0.000 0.885 90 Q CB -0.097 28.410 28.738 -0.384 0.000 0.963 90 Q HN 0.659 nan 8.270 nan 0.000 0.471 91 H N -0.973 117.952 119.070 -0.241 0.000 2.755 91 H HA 0.236 4.792 4.556 -0.000 0.000 0.273 91 H C 1.786 177.050 175.328 -0.107 0.000 1.055 91 H CA -0.134 55.787 56.048 -0.212 0.000 1.191 91 H CB 0.849 30.382 29.762 -0.381 0.000 1.536 91 H HN 0.099 nan 8.280 nan 0.000 0.529 92 L N 1.163 122.383 121.223 -0.006 0.000 2.201 92 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 92 L C 0.797 177.664 176.870 -0.005 0.000 1.105 92 L CA 0.972 55.816 54.840 0.006 0.000 0.775 92 L CB 0.154 42.212 42.059 -0.002 0.000 0.913 92 L HN 0.138 nan 8.230 nan 0.000 0.440 93 L N -5.114 116.090 121.223 -0.032 0.000 2.465 93 L HA 0.557 4.897 4.340 -0.000 0.000 0.257 93 L C -0.699 176.137 176.870 -0.056 0.000 0.988 93 L CA -0.843 53.979 54.840 -0.030 0.000 0.827 93 L CB 1.854 43.900 42.059 -0.021 0.000 1.397 93 L HN -0.388 nan 8.230 nan 0.000 0.410 94 T N 0.956 115.483 114.554 -0.044 0.000 2.913 94 T HA 0.625 4.975 4.350 -0.000 0.000 0.287 94 T C 0.643 175.311 174.700 -0.054 0.000 1.008 94 T CA 0.845 62.911 62.100 -0.057 0.000 1.067 94 T CB 1.289 70.133 68.868 -0.040 0.000 0.996 94 T HN 1.339 nan 8.240 nan 0.000 0.513 95 G N 2.671 111.432 108.800 -0.065 0.000 2.566 95 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.280 95 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.280 95 G C 0.118 174.997 174.900 -0.034 0.000 1.225 95 G CA 0.094 45.163 45.100 -0.052 0.000 0.966 95 G HN 0.983 nan 8.290 nan 0.000 0.560 96 N N -0.827 117.864 118.700 -0.013 0.000 2.716 96 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 96 N C 1.627 177.137 175.510 0.000 0.000 1.033 96 N CA 1.269 54.318 53.050 -0.002 0.000 0.727 96 N CB -0.415 38.067 38.487 -0.008 0.000 0.950 96 N HN 0.514 nan 8.380 nan 0.000 0.541 97 M N -0.518 119.094 119.600 0.020 0.000 2.149 97 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 97 M C 2.146 178.460 176.300 0.023 0.000 1.064 97 M CA 1.349 56.667 55.300 0.031 0.000 1.102 97 M CB -0.993 31.669 32.600 0.104 0.000 1.369 97 M HN 0.119 nan 8.290 nan 0.000 0.408 98 S N 1.013 116.733 115.700 0.034 0.000 2.368 98 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 98 S C 2.156 176.762 174.600 0.010 0.000 1.030 98 S CA 1.340 59.554 58.200 0.024 0.000 0.999 98 S CB -0.414 62.806 63.200 0.034 0.000 0.844 98 S HN 0.587 nan 8.310 nan 0.000 0.459 99 A N 1.827 124.650 122.820 0.005 0.000 1.902 99 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 99 A C 2.045 179.616 177.584 -0.021 0.000 1.181 99 A CA 1.576 53.608 52.037 -0.010 0.000 0.623 99 A CB -0.466 18.527 19.000 -0.012 0.000 0.818 99 A HN 0.463 nan 8.150 nan 0.000 0.443 100 K N -0.241 120.144 120.400 -0.024 0.000 2.057 100 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 100 K C 2.291 178.878 176.600 -0.022 0.000 1.049 100 K CA 1.152 57.418 56.287 -0.035 0.000 0.931 100 K CB -0.332 32.139 32.500 -0.049 0.000 0.714 100 K HN 0.446 nan 8.250 nan 0.000 0.440 101 A N 1.553 124.364 122.820 -0.015 0.000 1.877 101 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 101 A C 2.403 179.991 177.584 0.007 0.000 1.186 101 A CA 1.791 53.821 52.037 -0.012 0.000 0.620 101 A CB -0.775 18.215 19.000 -0.018 0.000 0.822 101 A HN 0.323 nan 8.150 nan 0.000 0.443 102 A N -0.573 122.251 122.820 0.007 0.000 1.908 102 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 102 A C 2.235 179.832 177.584 0.022 0.000 1.181 102 A CA 1.922 53.970 52.037 0.019 0.000 0.627 102 A CB -0.925 18.082 19.000 0.012 0.000 0.818 102 A HN 0.402 nan 8.150 nan 0.000 0.445 103 V N -0.015 119.898 119.914 -0.001 0.000 2.358 103 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 103 V C 2.423 178.540 176.094 0.039 0.000 1.047 103 V CA 2.069 64.365 62.300 -0.008 0.000 1.035 103 V CB -0.746 31.050 31.823 -0.045 0.000 0.658 103 V HN 0.595 nan 8.190 nan 0.000 0.452 104 E N -0.433 119.802 120.200 0.058 0.000 2.110 104 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 104 E C 2.255 179.013 176.600 0.263 0.000 0.988 104 E CA 1.453 57.949 56.400 0.160 0.000 0.804 104 E CB -0.181 29.603 29.700 0.140 0.000 0.745 104 E HN 0.550 nan 8.360 nan 0.000 0.458 105 M N 0.291 119.986 119.600 0.157 0.000 2.065 105 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 105 M C 2.541 178.975 176.300 0.224 0.000 1.069 105 M CA 1.743 57.143 55.300 0.167 0.000 1.110 105 M CB -0.362 32.299 32.600 0.102 0.000 1.328 105 M HN 0.098 nan 8.290 nan 0.000 0.405 106 A N 0.119 123.048 122.820 0.181 0.000 1.972 106 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 106 A C 2.080 179.830 177.584 0.277 0.000 1.169 106 A CA 1.382 53.536 52.037 0.195 0.000 0.635 106 A CB -0.871 18.183 19.000 0.089 0.000 0.810 106 A HN 0.470 nan 8.150 nan 0.000 0.446 107 L N -2.624 118.753 121.223 0.258 0.000 2.072 107 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 107 L C 2.481 179.549 176.870 0.330 0.000 1.079 107 L CA 1.221 56.232 54.840 0.285 0.000 0.752 107 L CB -0.549 41.563 42.059 0.089 0.000 0.906 107 L HN 0.434 nan 8.230 nan 0.000 0.436 108 Y N -0.101 120.383 120.300 0.307 0.000 2.352 108 Y HA -0.247 4.303 4.550 -0.000 0.000 0.292 108 Y C 2.406 178.451 175.900 0.242 0.000 1.136 108 Y CA 1.433 59.735 58.100 0.337 0.000 1.227 108 Y CB -0.182 38.436 38.460 0.264 0.000 0.991 108 Y HN 0.232 nan 8.280 nan 0.000 0.545 109 D N -0.622 119.968 120.400 0.317 0.000 2.097 109 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 109 D C 2.441 178.816 176.300 0.125 0.000 0.989 109 D CA 1.588 55.707 54.000 0.197 0.000 0.827 109 D CB -0.597 40.343 40.800 0.232 0.000 0.966 109 D HN 0.308 nan 8.370 nan 0.000 0.456 110 G N -0.583 108.282 108.800 0.110 0.000 2.418 110 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 110 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 110 G C 1.531 176.347 174.900 -0.140 0.000 1.158 110 G CA 0.670 45.622 45.100 -0.247 0.000 0.771 110 G HN 0.316 nan 8.290 nan 0.000 0.545 111 W N 1.816 123.007 121.300 -0.182 0.000 2.355 111 W HA 0.035 4.695 4.660 -0.000 0.000 0.309 111 W C 2.790 179.196 176.519 -0.188 0.000 1.206 111 W CA 1.754 58.957 57.345 -0.237 0.000 1.284 111 W CB -0.521 28.684 29.460 -0.425 0.000 1.145 111 W HN 0.265 nan 8.180 nan 0.000 0.502 112 A N -0.304 122.494 122.820 -0.037 0.000 1.898 112 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 112 A C 1.909 179.396 177.584 -0.161 0.000 1.181 112 A CA 1.887 53.828 52.037 -0.160 0.000 0.620 112 A CB -0.920 18.045 19.000 -0.059 0.000 0.819 112 A HN 0.485 nan 8.150 nan 0.000 0.442 113 Q N -1.258 118.481 119.800 -0.103 0.000 2.096 113 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 113 Q C 2.180 178.102 176.000 -0.129 0.000 0.982 113 Q CA 1.752 57.498 55.803 -0.095 0.000 0.850 113 Q CB -0.307 28.389 28.738 -0.070 0.000 0.901 113 Q HN 0.812 nan 8.270 nan 0.000 0.422 114 M N -0.167 119.332 119.600 -0.168 0.000 2.108 114 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 114 M C 1.481 177.675 176.300 -0.178 0.000 1.066 114 M CA 1.484 56.688 55.300 -0.161 0.000 1.107 114 M CB 0.000 32.511 32.600 -0.148 0.000 1.356 114 M HN 0.281 nan 8.290 nan 0.000 0.406 115 C N 1.033 120.179 119.300 -0.257 0.000 2.576 115 C HA 0.308 4.768 4.460 -0.000 0.000 0.267 115 C C 1.543 176.420 174.990 -0.187 0.000 1.364 115 C CA 0.248 59.110 59.018 -0.261 0.000 1.723 115 C CB -1.611 25.887 27.740 -0.404 0.000 1.778 115 C HN 0.873 nan 8.230 nan 0.000 0.572 116 G N 0.972 109.683 108.800 -0.149 0.000 2.221 116 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.265 116 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.265 116 G C -0.319 174.515 174.900 -0.111 0.000 1.041 116 G CA 0.223 45.259 45.100 -0.108 0.000 0.807 116 G HN 0.553 nan 8.290 nan 0.000 0.502 117 L N -1.204 119.938 121.223 -0.136 0.000 2.393 117 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 117 L C -2.422 174.378 176.870 -0.118 0.000 1.002 117 L CA -2.735 52.021 54.840 -0.140 0.000 0.818 117 L CB 2.542 44.487 42.059 -0.189 0.000 1.369 117 L HN -0.184 nan 8.230 nan 0.000 0.412 118 P HA 0.044 nan 4.420 nan 0.000 0.271 118 P C 0.399 177.663 177.300 -0.060 0.000 1.216 118 P CA -0.353 62.749 63.100 0.002 0.000 0.776 118 P CB 0.754 32.527 31.700 0.121 0.000 0.881 119 L N 4.910 126.073 121.223 -0.101 0.000 2.043 119 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 119 L C 2.128 179.093 176.870 0.158 0.000 1.075 119 L CA 2.000 56.813 54.840 -0.046 0.000 0.752 119 L CB -1.676 40.253 42.059 -0.216 0.000 0.891 119 L HN 0.498 nan 8.230 nan 0.000 0.432 120 Y N -1.232 119.274 120.300 0.343 0.000 2.274 120 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 120 Y C 2.247 178.221 175.900 0.124 0.000 1.145 120 Y CA 1.521 59.770 58.100 0.248 0.000 1.203 120 Y CB -0.904 37.674 38.460 0.196 0.000 0.984 120 Y HN 0.342 nan 8.280 nan 0.000 0.533 121 Q N 0.108 119.524 119.800 -0.641 0.000 2.137 121 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 121 Q C 2.396 178.265 176.000 -0.219 0.000 0.960 121 Q CA 1.349 56.834 55.803 -0.530 0.000 0.847 121 Q CB -0.073 28.296 28.738 -0.616 0.000 0.915 121 Q HN 0.714 nan 8.270 nan 0.000 0.448 122 M N 0.284 119.782 119.600 -0.171 0.000 2.213 122 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 122 M C 1.195 177.480 176.300 -0.025 0.000 1.062 122 M CA 1.411 56.624 55.300 -0.145 0.000 1.105 122 M CB 0.237 32.720 32.600 -0.195 0.000 1.385 122 M HN 0.144 nan 8.290 nan 0.000 0.417 123 L N -0.886 120.381 121.223 0.073 0.000 2.592 123 L HA 0.282 4.622 4.340 -0.000 0.000 0.227 123 L C 1.434 178.378 176.870 0.123 0.000 1.127 123 L CA 0.486 55.424 54.840 0.163 0.000 0.884 123 L CB 0.104 42.313 42.059 0.250 0.000 1.065 123 L HN 0.689 nan 8.230 nan 0.000 0.457 124 G N -1.701 107.142 108.800 0.072 0.000 3.033 124 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.208 124 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.208 124 G C 0.893 175.850 174.900 0.095 0.000 1.006 124 G CA -0.230 44.922 45.100 0.086 0.000 0.808 124 G HN 0.258 nan 8.290 nan 0.000 0.499 125 G N 0.008 108.861 108.800 0.087 0.000 2.379 125 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.297 125 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.297 125 G C 0.810 175.823 174.900 0.189 0.000 1.004 125 G CA 1.299 46.464 45.100 0.107 0.000 0.921 125 G HN 1.280 nan 8.290 nan 0.000 0.511 126 Y N 0.589 120.956 120.300 0.110 0.000 2.181 126 Y HA -0.025 4.525 4.550 -0.000 0.000 0.288 126 Y C 1.821 177.762 175.900 0.069 0.000 1.146 126 Y CA 2.191 60.334 58.100 0.071 0.000 1.164 126 Y CB 0.216 38.705 38.460 0.047 0.000 0.982 126 Y HN 0.712 nan 8.280 nan 0.000 0.515 127 R N -0.514 120.029 120.500 0.072 0.000 2.740 127 R HA 0.336 4.676 4.340 -0.000 0.000 0.273 127 R C -0.940 175.286 176.300 -0.123 0.000 0.998 127 R CA -0.106 55.953 56.100 -0.068 0.000 0.900 127 R CB 1.062 31.333 30.300 -0.048 0.000 1.223 127 R HN 0.084 nan 8.270 nan 0.000 0.466 128 D N -0.566 119.716 120.400 -0.197 0.000 2.433 128 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 128 D C -0.153 175.915 176.300 -0.387 0.000 1.114 128 D CA 0.116 53.884 54.000 -0.386 0.000 0.837 128 D CB 0.714 41.415 40.800 -0.165 0.000 0.984 128 D HN 0.661 nan 8.370 nan 0.000 0.505 129 T N -1.080 113.290 114.554 -0.307 0.000 2.900 129 T HA 0.691 5.041 4.350 -0.000 0.000 0.303 129 T C -0.835 173.665 174.700 -0.333 0.000 1.142 129 T CA -0.996 60.925 62.100 -0.299 0.000 1.007 129 T CB 2.085 70.827 68.868 -0.209 0.000 1.156 129 T HN 0.199 nan 8.240 nan 0.000 0.490 130 L N -1.643 119.347 121.223 -0.388 0.000 2.518 130 L HA 0.821 5.161 4.340 -0.000 0.000 0.257 130 L C -1.092 175.585 176.870 -0.322 0.000 0.980 130 L CA -1.094 53.433 54.840 -0.521 0.000 0.837 130 L CB 1.729 43.087 42.059 -1.167 0.000 1.410 130 L HN 0.530 nan 8.230 nan 0.000 0.410 131 E N 1.041 121.156 120.200 -0.143 0.000 2.146 131 E HA 0.395 4.745 4.350 -0.000 0.000 0.282 131 E C -0.697 175.991 176.600 0.147 0.000 0.989 131 E CA -0.273 56.133 56.400 0.011 0.000 0.799 131 E CB 2.007 31.741 29.700 0.057 0.000 1.088 131 E HN 0.743 nan 8.360 nan 0.000 0.397 132 T N 2.099 116.743 114.554 0.150 0.000 2.907 132 T HA 0.233 4.583 4.350 -0.000 0.000 0.284 132 T C -0.261 174.613 174.700 0.290 0.000 1.004 132 T CA -0.843 61.395 62.100 0.230 0.000 1.063 132 T CB 0.697 69.762 68.868 0.329 0.000 0.992 132 T HN 0.391 nan 8.240 nan 0.000 0.483 133 D N 1.869 122.387 120.400 0.198 0.000 2.433 133 D HA 0.271 4.910 4.640 -0.000 0.000 0.255 133 D C -0.988 175.440 176.300 0.213 0.000 1.226 133 D CA -0.238 53.883 54.000 0.201 0.000 1.015 133 D CB 0.227 41.062 40.800 0.059 0.000 1.091 133 D HN 0.552 nan 8.370 nan 0.000 0.527 134 Y N -1.685 118.568 120.300 -0.079 0.000 2.457 134 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 134 Y C -0.801 174.918 175.900 -0.301 0.000 0.994 134 Y CA -0.750 57.127 58.100 -0.372 0.000 1.031 134 Y CB 2.246 40.089 38.460 -1.028 0.000 1.246 134 Y HN 0.349 nan 8.280 nan 0.000 0.449 135 T N 4.992 119.108 114.554 -0.730 0.000 2.817 135 T HA 0.355 4.705 4.350 -0.000 0.000 0.293 135 T C -0.715 173.870 174.700 -0.191 0.000 0.964 135 T CA -0.419 61.449 62.100 -0.387 0.000 1.085 135 T CB 0.632 69.268 68.868 -0.386 0.000 0.921 135 T HN 0.376 nan 8.240 nan 0.000 0.502 136 V N 4.350 124.274 119.914 0.016 0.000 2.334 136 V HA 0.167 4.287 4.120 -0.000 0.000 0.267 136 V C 0.661 176.799 176.094 0.073 0.000 1.040 136 V CA -0.614 61.796 62.300 0.184 0.000 0.866 136 V CB 0.724 32.659 31.823 0.186 0.000 1.019 136 V HN 1.010 nan 8.190 nan 0.000 0.468 137 S N 4.015 119.765 115.700 0.083 0.000 2.558 137 S HA 0.104 4.574 4.470 -0.000 0.000 0.293 137 S C 0.327 174.941 174.600 0.023 0.000 1.292 137 S CA -0.401 57.815 58.200 0.026 0.000 1.063 137 S CB 0.761 63.989 63.200 0.046 0.000 0.831 137 S HN 0.490 nan 8.310 nan 0.000 0.499 138 V N 5.179 125.091 119.914 -0.002 0.000 2.673 138 V HA 0.202 4.322 4.120 -0.000 0.000 0.303 138 V C 0.682 176.783 176.094 0.011 0.000 1.046 138 V CA 0.359 62.660 62.300 0.002 0.000 1.126 138 V CB 0.091 31.907 31.823 -0.012 0.000 0.934 138 V HN 0.875 nan 8.190 nan 0.000 0.487 139 N N 0.433 119.142 118.700 0.014 0.000 3.465 139 N HA 0.153 4.893 4.740 -0.000 0.000 0.332 139 N C -0.876 174.642 175.510 0.013 0.000 1.492 139 N CA -0.289 52.769 53.050 0.014 0.000 0.867 139 N CB 1.341 39.836 38.487 0.014 0.000 1.899 139 N HN 0.684 nan 8.380 nan 0.000 0.502 140 S N 1.294 117.001 115.700 0.011 0.000 2.562 140 S HA 0.187 4.657 4.470 -0.000 0.000 0.281 140 S C -1.544 173.061 174.600 0.009 0.000 1.333 140 S CA -0.560 57.645 58.200 0.010 0.000 1.052 140 S CB 1.135 64.340 63.200 0.007 0.000 0.884 140 S HN 0.382 nan 8.310 nan 0.000 0.506 141 P HA -0.232 nan 4.420 nan 0.000 0.217 141 P C 1.296 178.598 177.300 0.004 0.000 1.151 141 P CA 1.279 64.385 63.100 0.011 0.000 0.849 141 P CB 0.129 31.836 31.700 0.012 0.000 0.787 142 E N 0.422 120.623 120.200 0.001 0.000 2.072 142 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 142 E C 2.109 178.702 176.600 -0.013 0.000 0.985 142 E CA 1.053 57.450 56.400 -0.005 0.000 0.801 142 E CB -0.280 29.418 29.700 -0.004 0.000 0.750 142 E HN 0.348 nan 8.360 nan 0.000 0.452 143 E N -0.353 119.841 120.200 -0.010 0.000 2.107 143 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 143 E C 2.252 178.835 176.600 -0.027 0.000 0.982 143 E CA 0.771 57.160 56.400 -0.018 0.000 0.809 143 E CB 0.028 29.723 29.700 -0.008 0.000 0.756 143 E HN 0.238 nan 8.360 nan 0.000 0.459 144 M N 0.184 119.777 119.600 -0.011 0.000 2.132 144 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 144 M C 2.480 178.766 176.300 -0.022 0.000 1.065 144 M CA 1.418 56.716 55.300 -0.003 0.000 1.122 144 M CB -0.159 32.452 32.600 0.018 0.000 1.365 144 M HN 0.174 nan 8.290 nan 0.000 0.411 145 A N 0.498 123.307 122.820 -0.018 0.000 1.933 145 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 145 A C 2.365 179.916 177.584 -0.055 0.000 1.175 145 A CA 1.898 53.921 52.037 -0.022 0.000 0.628 145 A CB -0.834 18.159 19.000 -0.011 0.000 0.814 145 A HN 0.497 nan 8.150 nan 0.000 0.444 146 A N 0.185 122.964 122.820 -0.069 0.000 1.855 146 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 146 A C 1.806 179.277 177.584 -0.187 0.000 1.191 146 A CA 1.773 53.752 52.037 -0.097 0.000 0.613 146 A CB -0.598 18.356 19.000 -0.078 0.000 0.829 146 A HN 0.455 nan 8.150 nan 0.000 0.442 147 D N 0.240 120.492 120.400 -0.247 0.000 2.123 147 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 147 D C 2.253 178.107 176.300 -0.743 0.000 0.992 147 D CA 1.571 55.233 54.000 -0.563 0.000 0.833 147 D CB -0.543 39.995 40.800 -0.438 0.000 0.954 147 D HN 0.417 nan 8.370 nan 0.000 0.455 148 A N 1.088 123.738 122.820 -0.282 0.000 1.883 148 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 148 A C 2.145 179.698 177.584 -0.051 0.000 1.186 148 A CA 2.022 54.024 52.037 -0.058 0.000 0.624 148 A CB -0.705 18.314 19.000 0.032 0.000 0.822 148 A HN 0.308 nan 8.150 nan 0.000 0.444 149 E N -0.280 119.872 120.200 -0.080 0.000 2.110 149 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 149 E C 1.632 178.203 176.600 -0.049 0.000 0.988 149 E CA 1.246 57.623 56.400 -0.038 0.000 0.804 149 E CB -0.157 29.520 29.700 -0.039 0.000 0.745 149 E HN 0.600 nan 8.360 nan 0.000 0.458 150 N N -0.275 118.336 118.700 -0.149 0.000 2.244 150 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 150 N C 1.576 177.072 175.510 -0.023 0.000 1.016 150 N CA 0.987 53.960 53.050 -0.128 0.000 0.866 150 N CB -0.253 38.104 38.487 -0.216 0.000 0.980 150 N HN 0.424 nan 8.380 nan 0.000 0.430 151 Y N 0.551 120.839 120.300 -0.021 0.000 2.263 151 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 151 Y C 2.342 178.333 175.900 0.152 0.000 1.130 151 Y CA -0.070 58.013 58.100 -0.028 0.000 1.179 151 Y CB -0.043 38.324 38.460 -0.154 0.000 0.998 151 Y HN -0.018 nan 8.280 nan 0.000 0.532 152 L N 1.011 122.378 121.223 0.240 0.000 2.046 152 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 152 L C 1.928 178.877 176.870 0.131 0.000 1.077 152 L CA 1.860 56.807 54.840 0.178 0.000 0.747 152 L CB -0.438 41.684 42.059 0.106 0.000 0.896 152 L HN -0.014 nan 8.230 nan 0.000 0.432 153 K N -0.844 119.615 120.400 0.099 0.000 2.211 153 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 153 K C 1.891 178.536 176.600 0.075 0.000 1.050 153 K CA 1.259 57.584 56.287 0.064 0.000 0.945 153 K CB -0.107 32.415 32.500 0.036 0.000 0.732 153 K HN 0.545 nan 8.250 nan 0.000 0.451 154 Q N -0.611 119.274 119.800 0.142 0.000 2.444 154 Q HA 0.023 4.363 4.340 -0.000 0.000 0.206 154 Q C 0.737 176.748 176.000 0.018 0.000 0.948 154 Q CA 0.601 56.486 55.803 0.137 0.000 0.946 154 Q CB 0.703 29.605 28.738 0.273 0.000 1.027 154 Q HN 0.547 nan 8.270 nan 0.000 0.513 155 G N 0.381 109.186 108.800 0.007 0.000 2.184 155 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 155 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 155 G C -0.261 174.505 174.900 -0.224 0.000 0.995 155 G CA -0.666 44.348 45.100 -0.143 0.000 0.651 155 G HN 0.239 nan 8.290 nan 0.000 0.511 156 F N 1.929 121.898 119.950 0.033 0.000 2.421 156 F HA 0.470 4.997 4.527 -0.000 0.000 0.358 156 F C 1.640 177.478 175.800 0.063 0.000 1.115 156 F CA -0.021 58.010 58.000 0.051 0.000 1.160 156 F CB 1.270 40.298 39.000 0.047 0.000 1.123 156 F HN 0.101 nan 8.300 nan 0.000 0.508 157 Q N 0.855 120.757 119.800 0.170 0.000 2.384 157 Q HA 0.126 4.466 4.340 -0.000 0.000 0.207 157 Q C -0.073 176.005 176.000 0.131 0.000 0.904 157 Q CA 0.429 56.306 55.803 0.123 0.000 0.933 157 Q CB 0.522 29.300 28.738 0.066 0.000 1.077 157 Q HN 0.531 nan 8.270 nan 0.000 0.522 158 T N 1.386 116.043 114.554 0.172 0.000 2.841 158 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 158 T C -0.760 174.033 174.700 0.156 0.000 0.991 158 T CA -0.441 61.739 62.100 0.133 0.000 0.966 158 T CB 1.169 70.099 68.868 0.103 0.000 0.962 158 T HN 0.015 nan 8.240 nan 0.000 0.438 159 L N 2.501 123.791 121.223 0.111 0.000 2.354 159 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 159 L C -0.093 176.800 176.870 0.038 0.000 1.005 159 L CA -1.076 53.822 54.840 0.096 0.000 0.819 159 L CB 2.255 44.394 42.059 0.133 0.000 1.311 159 L HN 0.379 nan 8.230 nan 0.000 0.423 160 K N 2.515 122.912 120.400 -0.005 0.000 2.221 160 K HA 0.723 5.043 4.320 -0.000 0.000 0.258 160 K C -1.446 175.130 176.600 -0.040 0.000 0.944 160 K CA -0.490 55.772 56.287 -0.041 0.000 0.823 160 K CB 1.581 34.027 32.500 -0.090 0.000 1.113 160 K HN 0.506 nan 8.250 nan 0.000 0.431 161 I N 3.784 124.333 120.570 -0.035 0.000 2.466 161 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 161 I C -0.643 175.439 176.117 -0.058 0.000 1.026 161 I CA -0.977 60.305 61.300 -0.030 0.000 1.078 161 I CB 2.079 40.081 38.000 0.004 0.000 1.249 161 I HN 0.437 nan 8.210 nan 0.000 0.429 162 K N 5.438 125.792 120.400 -0.077 0.000 2.322 162 K HA 0.535 4.855 4.320 -0.000 0.000 0.283 162 K C -0.375 176.165 176.600 -0.099 0.000 1.042 162 K CA -0.331 55.891 56.287 -0.109 0.000 0.958 162 K CB 1.428 33.854 32.500 -0.122 0.000 0.984 162 K HN 0.489 nan 8.250 nan 0.000 0.473 163 V N -1.529 118.291 119.914 -0.157 0.000 3.156 163 V HA 0.847 4.966 4.120 -0.000 0.000 0.310 163 V C 0.587 176.463 176.094 -0.363 0.000 1.234 163 V CA -0.174 62.034 62.300 -0.154 0.000 1.065 163 V CB 1.320 33.113 31.823 -0.050 0.000 1.088 163 V HN 0.873 nan 8.190 nan 0.000 0.451 164 G N -1.177 107.417 108.800 -0.344 0.000 2.157 164 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.248 164 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.248 164 G C 0.506 175.263 174.900 -0.238 0.000 0.979 164 G CA 1.274 45.990 45.100 -0.640 0.000 0.650 164 G HN 1.621 nan 8.290 nan 0.000 0.529 165 K N -0.447 119.896 120.400 -0.096 0.000 2.225 165 K HA 0.381 4.701 4.320 -0.000 0.000 0.204 165 K C 1.153 177.769 176.600 0.027 0.000 1.047 165 K CA 1.482 57.745 56.287 -0.040 0.000 0.970 165 K CB -0.198 32.273 32.500 -0.047 0.000 0.939 165 K HN 0.413 nan 8.250 nan 0.000 0.472 166 D N 1.074 121.503 120.400 0.048 0.000 2.507 166 D HA 0.209 4.849 4.640 -0.000 0.000 0.280 166 D C -0.685 175.681 176.300 0.110 0.000 1.219 166 D CA -0.372 53.668 54.000 0.066 0.000 1.085 166 D CB 0.053 40.883 40.800 0.050 0.000 1.134 166 D HN 0.366 nan 8.370 nan 0.000 0.583 167 D N -0.203 120.250 120.400 0.088 0.000 2.400 167 D HA 0.044 4.684 4.640 -0.000 0.000 0.238 167 D C 1.345 177.714 176.300 0.115 0.000 1.157 167 D CA -0.104 53.950 54.000 0.090 0.000 0.889 167 D CB 0.778 41.610 40.800 0.053 0.000 1.199 167 D HN 0.245 nan 8.370 nan 0.000 0.436 168 I N 0.841 121.469 120.570 0.096 0.000 2.286 168 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 168 I C 2.287 178.434 176.117 0.050 0.000 1.115 168 I CA 1.067 62.411 61.300 0.074 0.000 1.392 168 I CB -0.255 37.706 38.000 -0.064 0.000 1.065 168 I HN 0.493 nan 8.210 nan 0.000 0.418 169 A N 0.475 123.313 122.820 0.030 0.000 1.902 169 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 169 A C 2.380 179.985 177.584 0.035 0.000 1.181 169 A CA 2.415 54.465 52.037 0.022 0.000 0.623 169 A CB -1.008 18.001 19.000 0.014 0.000 0.818 169 A HN 0.370 nan 8.150 nan 0.000 0.443 170 T N 0.092 114.674 114.554 0.046 0.000 2.777 170 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 170 T C 1.564 176.297 174.700 0.055 0.000 1.040 170 T CA 1.431 63.558 62.100 0.046 0.000 1.141 170 T CB -0.397 68.499 68.868 0.047 0.000 0.868 170 T HN 0.447 nan 8.240 nan 0.000 0.444 171 D N 1.060 121.509 120.400 0.083 0.000 2.092 171 D HA -0.043 4.597 4.640 -0.000 0.000 0.193 171 D C 2.124 178.469 176.300 0.076 0.000 0.994 171 D CA 0.921 54.979 54.000 0.098 0.000 0.828 171 D CB -0.375 40.532 40.800 0.179 0.000 0.963 171 D HN 0.332 nan 8.370 nan 0.000 0.450 172 I N 1.095 121.705 120.570 0.066 0.000 2.208 172 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 172 I C 2.459 178.595 176.117 0.033 0.000 1.097 172 I CA 1.014 62.340 61.300 0.044 0.000 1.363 172 I CB -0.199 37.816 38.000 0.025 0.000 1.051 172 I HN -0.069 nan 8.210 nan 0.000 0.413 173 A N 0.769 123.606 122.820 0.029 0.000 1.933 173 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 173 A C 2.363 179.961 177.584 0.023 0.000 1.175 173 A CA 1.423 53.474 52.037 0.022 0.000 0.628 173 A CB -0.503 18.509 19.000 0.020 0.000 0.814 173 A HN 0.303 nan 8.150 nan 0.000 0.444 174 R N -0.424 120.094 120.500 0.029 0.000 2.070 174 R HA -0.062 4.278 4.340 -0.000 0.000 0.233 174 R C 2.003 178.320 176.300 0.028 0.000 1.137 174 R CA 1.789 57.905 56.100 0.027 0.000 0.945 174 R CB -0.519 29.799 30.300 0.031 0.000 0.845 174 R HN 0.584 nan 8.270 nan 0.000 0.430 175 I N 0.755 121.346 120.570 0.035 0.000 2.226 175 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 175 I C 2.451 178.585 176.117 0.028 0.000 1.100 175 I CA 1.414 62.735 61.300 0.035 0.000 1.374 175 I CB -0.355 37.670 38.000 0.042 0.000 1.057 175 I HN 0.271 nan 8.210 nan 0.000 0.413 176 Q N 0.390 120.204 119.800 0.024 0.000 2.061 176 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 176 Q C 2.189 178.198 176.000 0.015 0.000 0.984 176 Q CA 1.848 57.662 55.803 0.018 0.000 0.846 176 Q CB -0.120 28.627 28.738 0.015 0.000 0.902 176 Q HN 0.325 nan 8.270 nan 0.000 0.421 177 E N 0.715 120.923 120.200 0.015 0.000 2.118 177 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 177 E C 1.630 178.236 176.600 0.011 0.000 0.992 177 E CA 1.000 57.406 56.400 0.010 0.000 0.804 177 E CB -0.136 29.570 29.700 0.009 0.000 0.741 177 E HN 0.333 nan 8.360 nan 0.000 0.458 178 I N 0.088 120.668 120.570 0.016 0.000 2.142 178 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 178 I C 2.310 178.440 176.117 0.021 0.000 1.078 178 I CA 0.970 62.282 61.300 0.020 0.000 1.343 178 I CB -0.218 37.801 38.000 0.032 0.000 1.046 178 I HN 0.054 nan 8.210 nan 0.000 0.405 179 R N 0.926 121.439 120.500 0.023 0.000 2.159 179 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 179 R C 2.074 178.384 176.300 0.016 0.000 1.131 179 R CA 1.028 57.141 56.100 0.021 0.000 0.982 179 R CB -0.726 29.586 30.300 0.020 0.000 0.868 179 R HN 0.416 nan 8.270 nan 0.000 0.453 180 K N 0.648 121.055 120.400 0.012 0.000 2.209 180 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 180 K C 1.336 177.939 176.600 0.006 0.000 1.048 180 K CA 1.146 57.438 56.287 0.008 0.000 0.940 180 K CB 0.222 32.725 32.500 0.006 0.000 0.729 180 K HN -0.035 nan 8.250 nan 0.000 0.451 181 R N -0.274 120.230 120.500 0.006 0.000 2.335 181 R HA 0.051 4.391 4.340 -0.000 0.000 0.210 181 R C 1.665 177.971 176.300 0.009 0.000 0.892 181 R CA 0.729 56.831 56.100 0.003 0.000 1.048 181 R CB 0.865 31.161 30.300 -0.007 0.000 1.067 181 R HN 0.272 nan 8.270 nan 0.000 0.524 182 V N -4.556 115.368 119.914 0.017 0.000 3.426 182 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 182 V C 0.958 177.068 176.094 0.026 0.000 1.544 182 V CA 0.349 62.664 62.300 0.026 0.000 1.017 182 V CB 0.281 32.128 31.823 0.040 0.000 0.821 182 V HN 0.275 nan 8.190 nan 0.000 0.432 183 G N 1.810 110.623 108.800 0.022 0.000 2.574 183 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.282 183 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.282 183 G C 0.697 175.612 174.900 0.024 0.000 1.257 183 G CA 0.561 45.673 45.100 0.020 0.000 0.956 183 G HN 0.947 nan 8.290 nan 0.000 0.560 184 S N 0.979 116.692 115.700 0.022 0.000 2.603 184 S HA 0.317 4.787 4.470 -0.000 0.000 0.220 184 S C 2.457 177.074 174.600 0.029 0.000 0.967 184 S CA 1.291 59.505 58.200 0.024 0.000 0.920 184 S CB -0.047 63.164 63.200 0.018 0.000 0.773 184 S HN 1.542 nan 8.310 nan 0.000 0.529 185 A N 0.970 123.808 122.820 0.030 0.000 2.093 185 A HA 0.201 4.521 4.320 -0.000 0.000 0.222 185 A C 1.056 178.668 177.584 0.047 0.000 1.162 185 A CA 1.676 53.733 52.037 0.034 0.000 0.655 185 A CB -0.710 18.311 19.000 0.034 0.000 0.805 185 A HN 0.541 nan 8.150 nan 0.000 0.461 186 V N -1.073 118.873 119.914 0.053 0.000 2.823 186 V HA 0.622 4.742 4.120 -0.000 0.000 0.312 186 V C -0.154 175.974 176.094 0.057 0.000 1.072 186 V CA -1.246 61.096 62.300 0.069 0.000 0.937 186 V CB 1.415 33.294 31.823 0.093 0.000 1.013 186 V HN 0.225 nan 8.190 nan 0.000 0.430 187 K N 3.520 123.954 120.400 0.058 0.000 2.118 187 K HA 0.814 5.134 4.320 -0.000 0.000 0.267 187 K C -1.315 175.312 176.600 0.045 0.000 0.991 187 K CA -0.330 55.983 56.287 0.042 0.000 0.916 187 K CB 1.618 34.138 32.500 0.032 0.000 1.041 187 K HN 0.638 nan 8.250 nan 0.000 0.455 188 L N 3.819 125.063 121.223 0.034 0.000 2.298 188 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 188 L C -0.112 176.769 176.870 0.018 0.000 1.013 188 L CA -0.613 54.247 54.840 0.032 0.000 0.824 188 L CB 1.306 43.387 42.059 0.036 0.000 1.221 188 L HN 0.412 nan 8.230 nan 0.000 0.418 189 R N 4.256 124.760 120.500 0.007 0.000 2.338 189 R HA 0.682 5.022 4.340 -0.000 0.000 0.317 189 R C -1.019 175.271 176.300 -0.018 0.000 0.968 189 R CA -0.624 55.468 56.100 -0.013 0.000 0.849 189 R CB 1.737 32.017 30.300 -0.034 0.000 1.128 189 R HN 0.503 nan 8.270 nan 0.000 0.448 190 L N 1.706 122.921 121.223 -0.014 0.000 2.331 190 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 190 L C -0.371 176.462 176.870 -0.062 0.000 1.022 190 L CA -0.807 54.019 54.840 -0.024 0.000 0.812 190 L CB 1.671 43.744 42.059 0.023 0.000 1.257 190 L HN 0.470 nan 8.230 nan 0.000 0.435 191 D N 1.067 121.404 120.400 -0.106 0.000 2.473 191 D HA 0.392 5.032 4.640 -0.000 0.000 0.253 191 D C 0.261 176.424 176.300 -0.228 0.000 1.233 191 D CA -0.384 53.530 54.000 -0.144 0.000 0.908 191 D CB 2.225 42.943 40.800 -0.137 0.000 1.170 191 D HN 0.583 nan 8.370 nan 0.000 0.558 192 A N 3.650 126.282 122.820 -0.315 0.000 2.167 192 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 192 A C 0.932 178.263 177.584 -0.422 0.000 1.151 192 A CA 0.061 51.756 52.037 -0.570 0.000 0.735 192 A CB -0.291 18.163 19.000 -0.910 0.000 0.802 192 A HN 0.719 nan 8.150 nan 0.000 0.467 193 N N 0.095 118.636 118.700 -0.266 0.000 2.705 193 N HA -0.234 4.506 4.740 -0.000 0.000 0.255 193 N C -0.313 175.080 175.510 -0.194 0.000 1.008 193 N CA 1.287 54.217 53.050 -0.200 0.000 0.742 193 N CB -1.569 36.808 38.487 -0.183 0.000 0.906 193 N HN 0.786 nan 8.380 nan 0.000 0.541 194 Q N -3.789 115.905 119.800 -0.178 0.000 2.468 194 Q HA -0.256 4.084 4.340 -0.000 0.000 0.256 194 Q C 1.279 177.205 176.000 -0.123 0.000 0.984 194 Q CA 1.135 56.864 55.803 -0.123 0.000 1.110 194 Q CB -1.863 26.794 28.738 -0.135 0.000 1.527 194 Q HN 0.660 nan 8.270 nan 0.000 0.535 195 G N -1.149 107.493 108.800 -0.264 0.000 2.650 195 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.214 195 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.214 195 G C 0.001 174.844 174.900 -0.096 0.000 1.136 195 G CA 0.084 45.030 45.100 -0.257 0.000 0.789 195 G HN 0.236 nan 8.290 nan 0.000 0.536 196 W N 0.194 121.505 121.300 0.017 0.000 2.647 196 W HA 0.636 5.296 4.660 -0.000 0.000 0.353 196 W C 0.176 176.712 176.519 0.029 0.000 1.080 196 W CA -1.728 55.629 57.345 0.019 0.000 1.208 196 W CB 0.720 30.187 29.460 0.012 0.000 1.396 196 W HN -0.180 nan 8.180 nan 0.000 0.573 197 R N 1.813 122.477 120.500 0.273 0.000 2.500 197 R HA 0.179 4.519 4.340 -0.000 0.000 0.275 197 R C -1.233 175.146 176.300 0.131 0.000 1.051 197 R CA -1.339 54.853 56.100 0.154 0.000 1.088 197 R CB 0.658 31.015 30.300 0.095 0.000 1.063 197 R HN 0.064 nan 8.270 nan 0.000 0.511 198 P HA -0.311 nan 4.420 nan 0.000 0.214 198 P C 0.895 178.212 177.300 0.028 0.000 1.172 198 P CA 1.700 64.842 63.100 0.069 0.000 0.925 198 P CB 0.114 31.844 31.700 0.050 0.000 0.793 199 K N 0.229 120.634 120.400 0.008 0.000 2.152 199 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 199 K C 2.310 178.870 176.600 -0.067 0.000 1.048 199 K CA 1.643 57.916 56.287 -0.024 0.000 0.933 199 K CB -0.287 32.201 32.500 -0.020 0.000 0.721 199 K HN 0.073 nan 8.250 nan 0.000 0.447 200 E N -0.308 119.853 120.200 -0.065 0.000 2.150 200 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 200 E C 1.637 178.024 176.600 -0.354 0.000 0.985 200 E CA 0.866 57.167 56.400 -0.165 0.000 0.814 200 E CB -0.048 29.599 29.700 -0.087 0.000 0.752 200 E HN 0.446 nan 8.360 nan 0.000 0.466 201 A N 0.447 123.155 122.820 -0.186 0.000 1.897 201 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 201 A C 2.367 179.818 177.584 -0.221 0.000 1.181 201 A CA 1.075 52.989 52.037 -0.205 0.000 0.620 201 A CB -0.558 18.559 19.000 0.194 0.000 0.821 201 A HN 0.199 nan 8.150 nan 0.000 0.443 202 V N 0.006 119.851 119.914 -0.115 0.000 2.287 202 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 202 V C 2.753 178.764 176.094 -0.138 0.000 1.053 202 V CA 2.563 64.809 62.300 -0.091 0.000 1.027 202 V CB -1.355 30.436 31.823 -0.054 0.000 0.646 202 V HN 0.600 nan 8.190 nan 0.000 0.447 203 T N 0.407 114.856 114.554 -0.175 0.000 2.652 203 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 203 T C 2.051 176.614 174.700 -0.229 0.000 1.039 203 T CA 1.840 63.833 62.100 -0.177 0.000 1.153 203 T CB -0.482 68.281 68.868 -0.175 0.000 0.863 203 T HN 0.587 nan 8.240 nan 0.000 0.428 204 A N 0.785 123.369 122.820 -0.393 0.000 1.933 204 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 204 A C 2.279 179.699 177.584 -0.274 0.000 1.175 204 A CA 1.144 52.914 52.037 -0.445 0.000 0.628 204 A CB -0.704 17.717 19.000 -0.965 0.000 0.814 204 A HN 0.546 nan 8.150 nan 0.000 0.444 205 I N -1.276 119.155 120.570 -0.232 0.000 2.439 205 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 205 I C 2.734 178.815 176.117 -0.060 0.000 1.139 205 I CA 0.930 62.180 61.300 -0.084 0.000 1.438 205 I CB -0.277 37.707 38.000 -0.026 0.000 1.085 205 I HN 0.268 nan 8.210 nan 0.000 0.427 206 R N 1.113 121.566 120.500 -0.077 0.000 2.073 206 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 206 R C 2.731 179.001 176.300 -0.050 0.000 1.120 206 R CA 1.678 57.746 56.100 -0.054 0.000 0.967 206 R CB -0.432 29.835 30.300 -0.056 0.000 0.862 206 R HN 0.300 nan 8.270 nan 0.000 0.436 207 K N 1.025 121.383 120.400 -0.070 0.000 2.063 207 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 207 K C 1.905 178.484 176.600 -0.035 0.000 1.048 207 K CA 1.936 58.190 56.287 -0.056 0.000 0.928 207 K CB -0.756 31.700 32.500 -0.074 0.000 0.713 207 K HN 0.193 nan 8.250 nan 0.000 0.442 208 M N -0.138 119.443 119.600 -0.031 0.000 2.175 208 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 208 M C 2.310 178.608 176.300 -0.004 0.000 1.063 208 M CA 1.758 57.054 55.300 -0.007 0.000 1.119 208 M CB -0.172 32.435 32.600 0.011 0.000 1.377 208 M HN 0.506 nan 8.290 nan 0.000 0.415 209 E N 0.549 120.743 120.200 -0.010 0.000 2.047 209 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 209 E C 1.565 178.160 176.600 -0.008 0.000 0.987 209 E CA 1.150 57.546 56.400 -0.007 0.000 0.799 209 E CB 0.014 29.708 29.700 -0.010 0.000 0.752 209 E HN 0.427 nan 8.360 nan 0.000 0.449 210 D N 0.213 120.604 120.400 -0.014 0.000 2.221 210 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 210 D C 1.399 177.694 176.300 -0.009 0.000 0.982 210 D CA 1.047 55.040 54.000 -0.013 0.000 0.857 210 D CB -0.088 40.702 40.800 -0.018 0.000 0.934 210 D HN 0.146 nan 8.370 nan 0.000 0.475 211 A N 0.103 122.918 122.820 -0.007 0.000 2.278 211 A HA 0.392 4.711 4.320 -0.000 0.000 0.212 211 A C 1.617 179.202 177.584 0.002 0.000 1.213 211 A CA 0.696 52.731 52.037 -0.003 0.000 0.840 211 A CB -0.427 18.572 19.000 -0.001 0.000 0.866 211 A HN 0.185 nan 8.150 nan 0.000 0.489 212 G N -0.105 108.695 108.800 0.001 0.000 2.390 212 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.299 212 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.299 212 G C 0.579 175.484 174.900 0.008 0.000 1.002 212 G CA 0.626 45.729 45.100 0.004 0.000 0.979 212 G HN 0.526 nan 8.290 nan 0.000 0.513 213 L N -0.125 121.104 121.223 0.011 0.000 2.492 213 L HA 0.233 4.573 4.340 -0.000 0.000 0.223 213 L C 2.138 179.019 176.870 0.018 0.000 1.132 213 L CA 0.502 55.352 54.840 0.016 0.000 0.850 213 L CB -0.343 41.728 42.059 0.021 0.000 0.966 213 L HN 0.903 nan 8.230 nan 0.000 0.454 214 G N 1.996 110.805 108.800 0.015 0.000 2.372 214 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.297 214 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.297 214 G C 0.131 175.042 174.900 0.018 0.000 1.005 214 G CA -0.265 44.844 45.100 0.014 0.000 1.173 214 G HN 0.154 nan 8.290 nan 0.000 0.511 215 I N 0.521 121.104 120.570 0.021 0.000 2.598 215 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 215 I C 1.488 177.615 176.117 0.016 0.000 1.140 215 I CA 0.151 61.466 61.300 0.024 0.000 1.420 215 I CB 0.931 38.952 38.000 0.036 0.000 1.387 215 I HN 0.611 nan 8.210 nan 0.000 0.553 216 E N 6.211 126.418 120.200 0.012 0.000 2.047 216 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 216 E C -0.272 176.326 176.600 -0.004 0.000 0.987 216 E CA 1.154 57.555 56.400 0.001 0.000 0.799 216 E CB 0.382 30.080 29.700 -0.004 0.000 0.752 216 E HN 0.583 nan 8.360 nan 0.000 0.449 217 L N -3.738 117.484 121.223 -0.002 0.000 2.869 217 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 217 L C -1.444 175.430 176.870 0.007 0.000 1.011 217 L CA -1.114 53.724 54.840 -0.003 0.000 0.913 217 L CB 1.863 43.907 42.059 -0.025 0.000 1.490 217 L HN -0.312 nan 8.230 nan 0.000 0.410 218 V N 0.626 120.551 119.914 0.017 0.000 2.443 218 V HA 0.507 4.627 4.120 -0.000 0.000 0.293 218 V C -0.328 175.767 176.094 0.002 0.000 1.021 218 V CA -0.409 61.908 62.300 0.030 0.000 0.848 218 V CB 1.371 33.255 31.823 0.103 0.000 0.998 218 V HN 0.830 nan 8.190 nan 0.000 0.424 219 E N 2.766 122.944 120.200 -0.037 0.000 2.331 219 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 219 E C -0.094 176.470 176.600 -0.060 0.000 1.036 219 E CA -0.661 55.706 56.400 -0.054 0.000 0.864 219 E CB 0.630 30.281 29.700 -0.082 0.000 1.035 219 E HN 0.588 nan 8.360 nan 0.000 0.408 220 Q N 2.030 121.806 119.800 -0.041 0.000 2.377 220 Q HA -0.188 4.152 4.340 -0.000 0.000 0.368 220 Q C -1.779 174.195 176.000 -0.044 0.000 1.284 220 Q CA 0.262 56.044 55.803 -0.034 0.000 1.172 220 Q CB -0.303 28.401 28.738 -0.056 0.000 1.331 220 Q HN 0.387 nan 8.270 nan 0.000 0.311 221 P HA -0.112 nan 4.420 nan 0.000 0.219 221 P C 0.500 177.862 177.300 0.104 0.000 1.150 221 P CA 1.551 64.705 63.100 0.089 0.000 0.814 221 P CB 0.089 31.952 31.700 0.272 0.000 0.787 222 V N -4.128 115.845 119.914 0.098 0.000 3.234 222 V HA 0.448 4.568 4.120 -0.000 0.000 0.317 222 V C 0.563 176.715 176.094 0.096 0.000 1.147 222 V CA -1.355 61.017 62.300 0.119 0.000 1.037 222 V CB 0.605 32.509 31.823 0.134 0.000 1.148 222 V HN 0.014 nan 8.190 nan 0.000 0.455 223 H N 1.604 120.696 119.070 0.037 0.000 3.034 223 H HA 0.064 4.620 4.556 -0.000 0.000 0.324 223 H C 1.413 176.760 175.328 0.031 0.000 1.015 223 H CA 1.147 57.212 56.048 0.027 0.000 1.429 223 H CB 1.264 31.042 29.762 0.027 0.000 1.429 223 H HN 0.930 nan 8.280 nan 0.000 0.585 224 K N 3.602 123.947 120.400 -0.090 0.000 2.127 224 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 224 K C 0.574 177.287 176.600 0.188 0.000 1.047 224 K CA 2.040 58.355 56.287 0.048 0.000 0.927 224 K CB 0.144 32.632 32.500 -0.020 0.000 0.716 224 K HN 0.477 nan 8.250 nan 0.000 0.450 225 D N 0.934 121.584 120.400 0.415 0.000 2.355 225 D HA -0.056 4.584 4.640 -0.000 0.000 0.218 225 D C -0.019 176.358 176.300 0.128 0.000 1.004 225 D CA 0.602 54.736 54.000 0.223 0.000 0.880 225 D CB -0.018 40.882 40.800 0.168 0.000 0.911 225 D HN 0.245 nan 8.370 nan 0.000 0.528 226 D N 1.173 121.667 120.400 0.157 0.000 2.631 226 D HA 0.068 4.708 4.640 -0.000 0.000 0.227 226 D C 1.598 177.942 176.300 0.074 0.000 1.146 226 D CA -0.139 53.909 54.000 0.081 0.000 1.009 226 D CB -0.134 40.717 40.800 0.085 0.000 1.057 226 D HN 0.065 nan 8.370 nan 0.000 0.509 227 L N 1.117 122.377 121.223 0.062 0.000 2.046 227 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 227 L C 2.393 179.288 176.870 0.041 0.000 1.077 227 L CA 1.240 56.111 54.840 0.053 0.000 0.747 227 L CB -0.485 41.603 42.059 0.048 0.000 0.896 227 L HN 0.308 nan 8.230 nan 0.000 0.432 228 A N 0.429 123.269 122.820 0.034 0.000 1.940 228 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 228 A C 2.386 179.988 177.584 0.030 0.000 1.176 228 A CA 1.817 53.870 52.037 0.027 0.000 0.631 228 A CB -1.127 17.885 19.000 0.020 0.000 0.814 228 A HN 0.462 nan 8.150 nan 0.000 0.446 229 G N -0.523 108.300 108.800 0.039 0.000 2.403 229 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 229 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 229 G C 1.451 176.384 174.900 0.054 0.000 1.154 229 G CA 1.043 46.171 45.100 0.047 0.000 0.784 229 G HN 0.452 nan 8.290 nan 0.000 0.538 230 L N 0.781 122.039 121.223 0.057 0.000 2.083 230 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 230 L C 2.612 179.507 176.870 0.041 0.000 1.083 230 L CA 2.225 57.098 54.840 0.056 0.000 0.752 230 L CB -0.410 41.681 42.059 0.053 0.000 0.899 230 L HN 0.249 nan 8.230 nan 0.000 0.433 231 K N -0.538 119.881 120.400 0.033 0.000 2.148 231 K HA -0.235 4.085 4.320 -0.000 0.000 0.204 231 K C 2.279 178.890 176.600 0.020 0.000 1.050 231 K CA 1.391 57.691 56.287 0.022 0.000 0.942 231 K CB -0.085 32.426 32.500 0.017 0.000 0.724 231 K HN 0.298 nan 8.250 nan 0.000 0.446 232 K N 0.359 120.773 120.400 0.024 0.000 2.057 232 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 232 K C 1.791 178.403 176.600 0.019 0.000 1.049 232 K CA 1.362 57.660 56.287 0.018 0.000 0.931 232 K CB 0.111 32.623 32.500 0.020 0.000 0.714 232 K HN 0.005 nan 8.250 nan 0.000 0.440 233 V N 0.852 120.785 119.914 0.031 0.000 2.358 233 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 233 V C 2.174 178.284 176.094 0.026 0.000 1.047 233 V CA 2.189 64.509 62.300 0.034 0.000 1.035 233 V CB -0.654 31.207 31.823 0.065 0.000 0.658 233 V HN 0.424 nan 8.190 nan 0.000 0.452 234 T N -0.038 114.530 114.554 0.024 0.000 2.708 234 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 234 T C 1.554 176.259 174.700 0.008 0.000 1.037 234 T CA 1.799 63.908 62.100 0.015 0.000 1.146 234 T CB -0.363 68.512 68.868 0.012 0.000 0.865 234 T HN 0.467 nan 8.240 nan 0.000 0.435 235 D N 0.843 121.247 120.400 0.007 0.000 2.347 235 D HA 0.175 4.815 4.640 -0.000 0.000 0.215 235 D C 1.733 178.033 176.300 -0.000 0.000 0.976 235 D CA 0.381 54.382 54.000 0.002 0.000 0.884 235 D CB -0.071 40.730 40.800 0.002 0.000 0.915 235 D HN 0.427 nan 8.370 nan 0.000 0.526 236 A N -0.439 122.381 122.820 0.001 0.000 2.303 236 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 236 A C 1.161 178.740 177.584 -0.007 0.000 1.205 236 A CA 0.149 52.183 52.037 -0.005 0.000 0.875 236 A CB 0.533 19.529 19.000 -0.007 0.000 0.910 236 A HN 0.138 nan 8.150 nan 0.000 0.501 237 T N -2.135 112.418 114.554 -0.003 0.000 2.926 237 T HA 0.448 4.798 4.350 -0.000 0.000 0.289 237 T C -0.501 174.199 174.700 -0.002 0.000 1.054 237 T CA -0.348 61.750 62.100 -0.004 0.000 1.015 237 T CB 1.556 70.425 68.868 0.001 0.000 1.167 237 T HN -0.017 nan 8.240 nan 0.000 0.526 238 D N 0.717 121.115 120.400 -0.002 0.000 2.379 238 D HA 0.207 4.847 4.640 -0.000 0.000 0.208 238 D C 0.223 176.523 176.300 0.001 0.000 1.065 238 D CA 0.457 54.456 54.000 -0.002 0.000 0.848 238 D CB 0.357 41.155 40.800 -0.003 0.000 0.949 238 D HN 0.451 nan 8.370 nan 0.000 0.509 239 T N 3.418 117.975 114.554 0.006 0.000 2.832 239 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 239 T C -2.396 172.310 174.700 0.009 0.000 0.968 239 T CA -1.277 60.829 62.100 0.010 0.000 1.107 239 T CB 1.717 70.597 68.868 0.020 0.000 0.916 239 T HN -0.002 nan 8.240 nan 0.000 0.517 240 P HA 0.190 nan 4.420 nan 0.000 0.268 240 P C -0.782 176.520 177.300 0.004 0.000 1.205 240 P CA -0.368 62.730 63.100 -0.002 0.000 0.771 240 P CB 0.537 32.229 31.700 -0.014 0.000 0.858 241 I N 3.913 124.486 120.570 0.005 0.000 2.354 241 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 241 I C 0.570 176.685 176.117 -0.003 0.000 0.989 241 I CA -0.787 60.521 61.300 0.012 0.000 1.188 241 I CB 1.050 39.064 38.000 0.024 0.000 1.342 241 I HN 0.399 nan 8.210 nan 0.000 0.457 242 M N 5.865 125.459 119.600 -0.011 0.000 2.149 242 M HA 0.632 5.112 4.480 -0.000 0.000 0.342 242 M C -0.323 175.963 176.300 -0.023 0.000 1.068 242 M CA -0.482 54.802 55.300 -0.026 0.000 0.991 242 M CB 1.363 33.935 32.600 -0.046 0.000 1.596 242 M HN 0.689 nan 8.290 nan 0.000 0.439 243 A N 3.856 126.666 122.820 -0.017 0.000 2.409 243 A HA 0.308 4.628 4.320 -0.000 0.000 0.262 243 A C -0.278 177.290 177.584 -0.026 0.000 1.113 243 A CA -0.330 51.703 52.037 -0.007 0.000 0.790 243 A CB 0.341 19.346 19.000 0.009 0.000 1.046 243 A HN 0.963 nan 8.150 nan 0.000 0.496 244 D N 1.020 121.401 120.400 -0.032 0.000 3.051 244 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 244 D C 1.245 177.510 176.300 -0.059 0.000 1.454 244 D CA 0.330 54.289 54.000 -0.069 0.000 1.400 244 D CB -0.231 40.514 40.800 -0.091 0.000 0.975 244 D HN 0.402 nan 8.370 nan 0.000 0.212 245 E N 0.215 120.396 120.200 -0.033 0.000 2.273 245 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 245 E C 1.981 178.728 176.600 0.246 0.000 1.002 245 E CA 0.903 57.363 56.400 0.099 0.000 0.828 245 E CB -0.198 29.555 29.700 0.089 0.000 0.747 245 E HN 0.075 nan 8.360 nan 0.000 0.491 246 S N -0.563 115.215 115.700 0.129 0.000 2.474 246 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 246 S C 0.415 175.119 174.600 0.174 0.000 0.997 246 S CA 0.382 58.663 58.200 0.136 0.000 0.949 246 S CB 0.330 63.580 63.200 0.084 0.000 0.766 246 S HN -0.034 nan 8.310 nan 0.000 0.517 247 V N 1.970 121.986 119.914 0.170 0.000 2.380 247 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 247 V C -0.405 175.793 176.094 0.175 0.000 1.015 247 V CA -0.407 61.992 62.300 0.164 0.000 0.834 247 V CB 1.139 33.007 31.823 0.075 0.000 1.009 247 V HN 0.221 nan 8.190 nan 0.000 0.428 248 F N 1.622 121.573 119.950 0.002 0.000 2.490 248 F HA 0.160 4.687 4.527 -0.000 0.000 0.280 248 F C 1.697 177.492 175.800 -0.009 0.000 1.030 248 F CA 0.807 58.801 58.000 -0.009 0.000 1.367 248 F CB 0.172 39.163 39.000 -0.015 0.000 1.131 248 F HN 0.530 nan 8.300 nan 0.000 0.632 249 T N -1.828 112.858 114.554 0.219 0.000 2.948 249 T HA 0.315 4.665 4.350 -0.000 0.000 0.285 249 T C -1.911 172.850 174.700 0.102 0.000 1.019 249 T CA -2.024 60.146 62.100 0.117 0.000 1.013 249 T CB 1.847 70.764 68.868 0.083 0.000 1.117 249 T HN -0.208 nan 8.240 nan 0.000 0.533 250 P HA -0.055 nan 4.420 nan 0.000 0.219 250 P C 1.420 178.804 177.300 0.141 0.000 1.150 250 P CA 0.782 63.947 63.100 0.108 0.000 0.814 250 P CB 0.165 31.922 31.700 0.096 0.000 0.787 251 R N 0.456 121.021 120.500 0.108 0.000 2.092 251 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 251 R C 2.474 178.866 176.300 0.152 0.000 1.119 251 R CA 1.436 57.600 56.100 0.107 0.000 0.970 251 R CB -0.441 29.886 30.300 0.046 0.000 0.864 251 R HN 0.165 nan 8.270 nan 0.000 0.440 252 Q N -0.650 119.226 119.800 0.126 0.000 2.230 252 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 252 Q C 2.043 178.122 176.000 0.133 0.000 0.963 252 Q CA 1.191 57.069 55.803 0.124 0.000 0.866 252 Q CB 0.059 28.870 28.738 0.121 0.000 0.931 252 Q HN 0.421 nan 8.270 nan 0.000 0.452 253 A N 0.608 123.510 122.820 0.137 0.000 1.898 253 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 253 A C 1.833 179.485 177.584 0.113 0.000 1.181 253 A CA 0.876 52.978 52.037 0.108 0.000 0.620 253 A CB -0.750 18.311 19.000 0.102 0.000 0.819 253 A HN 0.433 nan 8.150 nan 0.000 0.442 254 F N 0.765 120.737 119.950 0.036 0.000 2.126 254 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 254 F C 2.245 178.062 175.800 0.028 0.000 1.096 254 F CA 2.209 60.228 58.000 0.031 0.000 1.255 254 F CB -0.026 38.993 39.000 0.032 0.000 0.997 254 F HN 0.358 nan 8.300 nan 0.000 0.479 255 E N 0.057 120.421 120.200 0.273 0.000 2.047 255 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 255 E C 2.117 178.749 176.600 0.052 0.000 0.987 255 E CA 1.761 58.267 56.400 0.177 0.000 0.799 255 E CB -0.625 29.167 29.700 0.152 0.000 0.752 255 E HN 0.242 nan 8.360 nan 0.000 0.449 256 V N 0.716 120.655 119.914 0.042 0.000 2.332 256 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 256 V C 2.442 178.514 176.094 -0.036 0.000 1.055 256 V CA 1.819 64.127 62.300 0.013 0.000 1.038 256 V CB -0.472 31.367 31.823 0.025 0.000 0.651 256 V HN 0.319 nan 8.190 nan 0.000 0.450 257 L N -0.274 120.899 121.223 -0.084 0.000 2.056 257 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 257 L C 2.681 179.441 176.870 -0.183 0.000 1.078 257 L CA 2.019 56.775 54.840 -0.140 0.000 0.749 257 L CB -0.713 41.230 42.059 -0.194 0.000 0.901 257 L HN 0.440 nan 8.230 nan 0.000 0.433 258 Q N 0.386 120.028 119.800 -0.264 0.000 2.084 258 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 258 Q C 1.913 177.860 176.000 -0.089 0.000 0.978 258 Q CA 2.428 58.095 55.803 -0.226 0.000 0.844 258 Q CB -0.145 28.467 28.738 -0.211 0.000 0.898 258 Q HN 0.573 nan 8.270 nan 0.000 0.426 259 T N -2.448 112.077 114.554 -0.048 0.000 3.100 259 T HA 0.153 4.503 4.350 -0.000 0.000 0.253 259 T C 0.339 175.026 174.700 -0.021 0.000 1.118 259 T CA 0.150 62.240 62.100 -0.017 0.000 1.058 259 T CB -0.050 68.822 68.868 0.006 0.000 0.953 259 T HN 0.405 nan 8.240 nan 0.000 0.515 260 R N 0.512 120.990 120.500 -0.037 0.000 3.422 260 R HA -0.135 4.205 4.340 -0.000 0.000 0.267 260 R C 0.598 176.889 176.300 -0.015 0.000 1.074 260 R CA 0.671 56.752 56.100 -0.031 0.000 0.718 260 R CB -2.759 27.524 30.300 -0.028 0.000 1.157 260 R HN 0.477 nan 8.270 nan 0.000 0.440 261 S N -0.588 115.107 115.700 -0.008 0.000 2.607 261 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 261 S C 0.725 175.330 174.600 0.008 0.000 0.969 261 S CA 0.589 58.793 58.200 0.006 0.000 0.927 261 S CB 0.587 63.797 63.200 0.017 0.000 0.772 261 S HN 0.646 nan 8.310 nan 0.000 0.533 262 A N 0.293 123.112 122.820 -0.002 0.000 2.604 262 A HA 0.534 4.854 4.320 -0.000 0.000 0.295 262 A C -0.435 177.142 177.584 -0.013 0.000 1.067 262 A CA -0.649 51.387 52.037 -0.002 0.000 0.683 262 A CB 0.699 19.700 19.000 0.000 0.000 1.281 262 A HN 0.035 nan 8.150 nan 0.000 0.407 263 D N 0.081 120.473 120.400 -0.013 0.000 2.249 263 D HA 0.167 4.807 4.640 -0.000 0.000 0.205 263 D C 0.311 176.593 176.300 -0.029 0.000 0.962 263 D CA 1.324 55.312 54.000 -0.021 0.000 0.860 263 D CB 0.271 41.060 40.800 -0.018 0.000 0.955 263 D HN 0.455 nan 8.370 nan 0.000 0.505 264 L N -0.003 121.202 121.223 -0.030 0.000 2.403 264 L HA 0.522 4.861 4.340 -0.000 0.000 0.253 264 L C -0.807 176.042 176.870 -0.036 0.000 1.045 264 L CA -0.864 53.952 54.840 -0.041 0.000 0.845 264 L CB 2.829 44.855 42.059 -0.054 0.000 1.447 264 L HN -0.296 nan 8.230 nan 0.000 0.411 265 I N 0.961 121.507 120.570 -0.041 0.000 2.533 265 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 265 I C -0.791 175.299 176.117 -0.046 0.000 1.056 265 I CA -0.318 60.963 61.300 -0.032 0.000 1.057 265 I CB 2.238 40.232 38.000 -0.011 0.000 1.240 265 I HN 0.593 nan 8.210 nan 0.000 0.423 266 N N 6.915 125.583 118.700 -0.054 0.000 2.422 266 N HA 0.529 5.269 4.740 -0.000 0.000 0.266 266 N C -1.100 174.377 175.510 -0.055 0.000 1.007 266 N CA -0.484 52.524 53.050 -0.070 0.000 0.941 266 N CB 1.005 39.438 38.487 -0.090 0.000 1.115 266 N HN 0.450 nan 8.380 nan 0.000 0.492 267 I N 2.790 123.351 120.570 -0.015 0.000 2.437 267 I HA 0.344 4.514 4.170 -0.000 0.000 0.298 267 I C -0.231 175.894 176.117 0.014 0.000 0.984 267 I CA -0.573 60.735 61.300 0.015 0.000 1.214 267 I CB 1.598 39.678 38.000 0.133 0.000 1.365 267 I HN 0.362 nan 8.210 nan 0.000 0.469 268 K N 5.476 125.845 120.400 -0.051 0.000 2.513 268 K HA 0.416 4.736 4.320 -0.000 0.000 0.251 268 K C 0.356 176.907 176.600 -0.081 0.000 0.939 268 K CA -0.731 55.530 56.287 -0.043 0.000 0.793 268 K CB 2.727 35.165 32.500 -0.104 0.000 1.241 268 K HN 0.501 nan 8.250 nan 0.000 0.431 269 L N 1.574 122.764 121.223 -0.055 0.000 2.042 269 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 269 L C 2.039 178.865 176.870 -0.073 0.000 1.076 269 L CA 1.273 56.055 54.840 -0.096 0.000 0.749 269 L CB -0.373 41.639 42.059 -0.078 0.000 0.893 269 L HN 0.726 nan 8.230 nan 0.000 0.432 270 M N 0.053 119.621 119.600 -0.054 0.000 2.108 270 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 270 M C 2.195 178.475 176.300 -0.033 0.000 1.066 270 M CA 1.781 57.061 55.300 -0.034 0.000 1.107 270 M CB -0.959 31.626 32.600 -0.026 0.000 1.356 270 M HN 0.210 nan 8.290 nan 0.000 0.406 271 K N -0.182 120.138 120.400 -0.133 0.000 2.025 271 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 271 K C 1.915 178.530 176.600 0.025 0.000 1.049 271 K CA 1.392 57.559 56.287 -0.199 0.000 0.933 271 K CB -0.230 31.816 32.500 -0.757 0.000 0.714 271 K HN 0.295 nan 8.250 nan 0.000 0.438 272 A N 0.533 123.323 122.820 -0.050 0.000 2.206 272 A HA 0.123 4.443 4.320 -0.000 0.000 0.211 272 A C 1.362 178.930 177.584 -0.027 0.000 1.158 272 A CA 0.920 52.942 52.037 -0.025 0.000 0.761 272 A CB -0.485 18.461 19.000 -0.089 0.000 0.801 272 A HN 0.455 nan 8.150 nan 0.000 0.473 273 G N -2.367 106.420 108.800 -0.021 0.000 2.176 273 G HA2 0.257 4.217 3.960 -0.000 0.000 0.252 273 G HA3 0.257 4.217 3.960 -0.000 0.000 0.252 273 G C 1.160 176.030 174.900 -0.049 0.000 1.024 273 G CA 0.685 45.769 45.100 -0.028 0.000 0.755 273 G HN 2.373 nan 8.290 nan 0.000 0.507 274 G N -1.709 107.043 108.800 -0.080 0.000 2.316 274 G HA2 0.192 4.152 3.960 -0.000 0.000 0.349 274 G HA3 0.192 4.152 3.960 -0.000 0.000 0.349 274 G C 0.646 175.404 174.900 -0.237 0.000 1.274 274 G CA -0.112 44.923 45.100 -0.108 0.000 1.018 274 G HN 0.770 nan 8.290 nan 0.000 0.486 275 I N 1.210 121.579 120.570 -0.334 0.000 2.333 275 I HA -0.079 4.091 4.170 -0.000 0.000 0.246 275 I C 3.120 178.985 176.117 -0.419 0.000 1.106 275 I CA 1.964 62.900 61.300 -0.606 0.000 1.411 275 I CB -0.423 36.993 38.000 -0.974 0.000 1.082 275 I HN 0.681 nan 8.210 nan 0.000 0.420 276 S N 1.324 116.939 115.700 -0.141 0.000 2.365 276 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 276 S C 2.191 176.781 174.600 -0.017 0.000 1.039 276 S CA 1.437 59.668 58.200 0.052 0.000 1.033 276 S CB -1.560 61.735 63.200 0.158 0.000 0.887 276 S HN 0.480 nan 8.310 nan 0.000 0.447 277 G N 1.572 110.337 108.800 -0.059 0.000 2.418 277 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 277 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 277 G C 1.725 176.574 174.900 -0.084 0.000 1.158 277 G CA 0.981 46.053 45.100 -0.046 0.000 0.771 277 G HN 0.829 nan 8.290 nan 0.000 0.545 278 A N 0.776 123.450 122.820 -0.243 0.000 1.908 278 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 278 A C 2.155 179.679 177.584 -0.101 0.000 1.181 278 A CA 1.995 53.819 52.037 -0.355 0.000 0.627 278 A CB -0.450 17.935 19.000 -1.025 0.000 0.818 278 A HN 0.450 nan 8.150 nan 0.000 0.445 279 E N -0.322 119.825 120.200 -0.088 0.000 2.077 279 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 279 E C 2.105 178.819 176.600 0.190 0.000 0.989 279 E CA 1.497 58.051 56.400 0.256 0.000 0.800 279 E CB -0.149 29.682 29.700 0.219 0.000 0.746 279 E HN 0.624 nan 8.360 nan 0.000 0.452 280 K N 0.408 120.877 120.400 0.115 0.000 2.057 280 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 280 K C 2.163 178.832 176.600 0.115 0.000 1.049 280 K CA 1.036 57.390 56.287 0.112 0.000 0.931 280 K CB -0.103 32.453 32.500 0.093 0.000 0.714 280 K HN 0.122 nan 8.250 nan 0.000 0.440 281 I N 1.271 121.904 120.570 0.106 0.000 2.142 281 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 281 I C 2.302 178.484 176.117 0.108 0.000 1.078 281 I CA 1.369 62.730 61.300 0.102 0.000 1.343 281 I CB -0.390 37.661 38.000 0.084 0.000 1.046 281 I HN 0.241 nan 8.210 nan 0.000 0.405 282 N N 1.138 119.931 118.700 0.154 0.000 2.120 282 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 282 N C 1.802 177.359 175.510 0.079 0.000 1.024 282 N CA 1.624 54.748 53.050 0.123 0.000 0.852 282 N CB -0.082 38.508 38.487 0.172 0.000 1.003 282 N HN 0.316 nan 8.380 nan 0.000 0.424 283 A N 0.423 123.304 122.820 0.101 0.000 1.902 283 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 283 A C 2.324 179.946 177.584 0.063 0.000 1.181 283 A CA 1.461 53.545 52.037 0.077 0.000 0.623 283 A CB -0.711 18.348 19.000 0.097 0.000 0.818 283 A HN 0.517 nan 8.150 nan 0.000 0.443 284 M N -0.488 119.158 119.600 0.077 0.000 2.067 284 M HA -0.130 4.349 4.480 -0.000 0.000 0.260 284 M C 2.371 178.685 176.300 0.024 0.000 1.069 284 M CA 1.708 57.049 55.300 0.069 0.000 1.117 284 M CB -0.249 32.412 32.600 0.103 0.000 1.334 284 M HN 0.438 nan 8.290 nan 0.000 0.407 285 A N -0.131 122.702 122.820 0.021 0.000 1.883 285 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 285 A C 1.923 179.497 177.584 -0.016 0.000 1.186 285 A CA 2.175 54.208 52.037 -0.007 0.000 0.624 285 A CB -1.081 17.918 19.000 -0.002 0.000 0.822 285 A HN 0.699 nan 8.150 nan 0.000 0.444 286 E N -0.142 120.053 120.200 -0.009 0.000 2.070 286 E HA -0.201 4.148 4.350 -0.000 0.000 0.197 286 E C 2.017 178.606 176.600 -0.017 0.000 1.004 286 E CA 1.300 57.688 56.400 -0.021 0.000 0.805 286 E CB -0.295 29.394 29.700 -0.019 0.000 0.744 286 E HN 0.548 nan 8.360 nan 0.000 0.451 287 A N -0.187 122.630 122.820 -0.005 0.000 2.125 287 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 287 A C 2.038 179.610 177.584 -0.019 0.000 1.156 287 A CA 1.183 53.218 52.037 -0.004 0.000 0.671 287 A CB -0.311 18.697 19.000 0.013 0.000 0.794 287 A HN 0.487 nan 8.150 nan 0.000 0.459 288 C N -1.337 117.943 119.300 -0.032 0.000 2.855 288 C HA 0.493 4.953 4.460 -0.000 0.000 0.279 288 C C 1.815 176.782 174.990 -0.040 0.000 1.270 288 C CA -0.074 58.916 59.018 -0.047 0.000 1.702 288 C CB -1.007 26.689 27.740 -0.073 0.000 1.949 288 C HN 1.028 nan 8.230 nan 0.000 0.618 289 G N 1.204 109.984 108.800 -0.033 0.000 2.160 289 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 289 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 289 G C -0.071 174.806 174.900 -0.037 0.000 1.008 289 G CA 0.437 45.517 45.100 -0.033 0.000 0.724 289 G HN 0.438 nan 8.290 nan 0.000 0.514 290 V N 0.719 120.609 119.914 -0.040 0.000 2.347 290 V HA 0.387 4.507 4.120 -0.000 0.000 0.280 290 V C 0.625 176.691 176.094 -0.048 0.000 1.021 290 V CA -0.760 61.515 62.300 -0.042 0.000 0.847 290 V CB 1.528 33.327 31.823 -0.039 0.000 0.990 290 V HN 0.431 nan 8.190 nan 0.000 0.444 291 E N 2.570 122.735 120.200 -0.058 0.000 2.374 291 E HA 0.421 4.771 4.350 -0.000 0.000 0.260 291 E C -0.780 175.771 176.600 -0.082 0.000 1.101 291 E CA -0.340 56.013 56.400 -0.078 0.000 0.907 291 E CB 1.216 30.862 29.700 -0.091 0.000 1.014 291 E HN 0.685 nan 8.360 nan 0.000 0.427 292 C N 1.549 120.788 119.300 -0.101 0.000 2.848 292 C HA 0.637 5.097 4.460 -0.000 0.000 0.317 292 C C -0.240 174.647 174.990 -0.171 0.000 1.260 292 C CA -0.746 58.214 59.018 -0.098 0.000 1.656 292 C CB 1.159 28.875 27.740 -0.041 0.000 2.174 292 C HN 0.764 nan 8.230 nan 0.000 0.479 293 M N 1.071 120.574 119.600 -0.162 0.000 2.591 293 M HA 0.792 5.272 4.480 -0.000 0.000 0.306 293 M C -1.826 174.388 176.300 -0.142 0.000 1.190 293 M CA -0.328 54.822 55.300 -0.250 0.000 0.889 293 M CB 1.735 34.190 32.600 -0.242 0.000 1.728 293 M HN 0.485 nan 8.290 nan 0.000 0.458 294 V N 3.146 122.963 119.914 -0.162 0.000 2.487 294 V HA 0.813 4.933 4.120 -0.000 0.000 0.298 294 V C 0.289 176.313 176.094 -0.115 0.000 1.028 294 V CA -0.340 61.982 62.300 0.036 0.000 0.860 294 V CB 1.083 33.115 31.823 0.348 0.000 0.991 294 V HN 1.051 nan 8.190 nan 0.000 0.427 295 G N 2.916 111.721 108.800 0.008 0.000 3.211 295 G HA2 0.904 4.864 3.960 -0.000 0.000 0.167 295 G HA3 0.904 4.864 3.960 -0.000 0.000 0.167 295 G C -0.358 174.655 174.900 0.188 0.000 1.212 295 G CA 0.163 45.260 45.100 -0.006 0.000 0.928 295 G HN 1.143 nan 8.290 nan 0.000 0.607 296 S N -2.257 113.504 115.700 0.101 0.000 2.669 296 S HA 0.613 5.083 4.470 -0.000 0.000 0.266 296 S C -0.864 173.746 174.600 0.016 0.000 1.149 296 S CA -0.730 57.526 58.200 0.093 0.000 0.842 296 S CB 1.054 64.356 63.200 0.170 0.000 1.160 296 S HN 0.485 nan 8.310 nan 0.000 0.487 297 M N 0.834 120.440 119.600 0.010 0.000 2.686 297 M HA 0.547 5.027 4.480 -0.000 0.000 0.262 297 M C -0.049 176.251 176.300 0.000 0.000 1.139 297 M CA -1.073 54.219 55.300 -0.013 0.000 0.928 297 M CB -0.294 32.303 32.600 -0.006 0.000 1.482 297 M HN 0.751 nan 8.290 nan 0.000 0.545 298 I N 1.533 122.101 120.570 -0.004 0.000 2.460 298 I HA 0.007 4.177 4.170 -0.000 0.000 0.297 298 I C -0.060 176.081 176.117 0.039 0.000 1.139 298 I CA 0.487 61.794 61.300 0.011 0.000 1.340 298 I CB -0.439 37.578 38.000 0.028 0.000 1.444 298 I HN 0.452 nan 8.210 nan 0.000 0.557 299 E N 3.473 123.697 120.200 0.040 0.000 2.369 299 E HA 0.390 4.740 4.350 -0.000 0.000 0.270 299 E C -0.113 176.516 176.600 0.049 0.000 0.909 299 E CA -0.848 55.579 56.400 0.045 0.000 0.775 299 E CB 1.893 31.610 29.700 0.029 0.000 1.270 299 E HN 0.566 nan 8.360 nan 0.000 0.445 300 T N -1.748 112.841 114.554 0.059 0.000 2.753 300 T HA 0.100 4.450 4.350 -0.000 0.000 0.309 300 T C 1.091 175.801 174.700 0.016 0.000 1.043 300 T CA -0.320 61.827 62.100 0.079 0.000 0.964 300 T CB 0.646 69.627 68.868 0.188 0.000 1.206 300 T HN 0.537 nan 8.240 nan 0.000 0.528 301 K N -0.696 119.722 120.400 0.030 0.000 2.362 301 K HA -0.040 4.279 4.320 -0.000 0.000 0.200 301 K C 1.976 178.481 176.600 -0.159 0.000 1.046 301 K CA 0.541 56.826 56.287 -0.003 0.000 0.952 301 K CB -0.349 32.192 32.500 0.069 0.000 0.753 301 K HN 0.500 nan 8.250 nan 0.000 0.466 302 L N 0.571 121.563 121.223 -0.385 0.000 1.961 302 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 302 L C 2.168 178.891 176.870 -0.245 0.000 1.072 302 L CA 2.437 56.950 54.840 -0.545 0.000 0.749 302 L CB -1.245 40.184 42.059 -1.051 0.000 0.889 302 L HN 0.196 nan 8.230 nan 0.000 0.432 303 G N -0.005 108.693 108.800 -0.170 0.000 2.442 303 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 303 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 303 G C 1.493 176.339 174.900 -0.091 0.000 1.141 303 G CA 0.982 46.033 45.100 -0.082 0.000 0.763 303 G HN 0.413 nan 8.290 nan 0.000 0.554 304 I N 1.435 121.937 120.570 -0.113 0.000 2.546 304 I HA -0.061 4.109 4.170 -0.000 0.000 0.255 304 I C 2.743 178.672 176.117 -0.314 0.000 1.163 304 I CA 1.120 62.291 61.300 -0.215 0.000 1.457 304 I CB -1.354 36.585 38.000 -0.102 0.000 1.092 304 I HN 0.091 nan 8.210 nan 0.000 0.434 305 T N 1.278 115.729 114.554 -0.172 0.000 2.770 305 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 305 T C 2.112 176.834 174.700 0.035 0.000 1.039 305 T CA 1.423 63.464 62.100 -0.098 0.000 1.142 305 T CB -0.156 68.697 68.868 -0.025 0.000 0.868 305 T HN 0.413 nan 8.240 nan 0.000 0.435 306 A N 1.633 124.466 122.820 0.022 0.000 1.877 306 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 306 A C 2.655 180.284 177.584 0.074 0.000 1.186 306 A CA 1.948 54.032 52.037 0.079 0.000 0.620 306 A CB -1.217 17.805 19.000 0.037 0.000 0.822 306 A HN 0.498 nan 8.150 nan 0.000 0.443 307 A N -0.199 122.600 122.820 -0.035 0.000 1.908 307 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 307 A C 2.502 180.060 177.584 -0.042 0.000 1.181 307 A CA 2.326 54.365 52.037 0.003 0.000 0.627 307 A CB -1.023 17.933 19.000 -0.073 0.000 0.818 307 A HN 1.121 nan 8.150 nan 0.000 0.445 308 A N -1.649 120.920 122.820 -0.419 0.000 1.930 308 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 308 A C 2.053 179.560 177.584 -0.129 0.000 1.175 308 A CA 1.433 53.233 52.037 -0.395 0.000 0.627 308 A CB -0.854 17.782 19.000 -0.607 0.000 0.815 308 A HN 0.674 nan 8.150 nan 0.000 0.443 309 H N -2.078 116.975 119.070 -0.027 0.000 2.357 309 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 309 H C 1.955 177.393 175.328 0.185 0.000 1.082 309 H CA 1.900 58.006 56.048 0.097 0.000 1.342 309 H CB -0.348 29.498 29.762 0.141 0.000 1.389 309 H HN 0.615 nan 8.280 nan 0.000 0.511 310 F N 1.502 121.560 119.950 0.179 0.000 2.084 310 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 310 F C 2.582 178.490 175.800 0.181 0.000 1.111 310 F CA 1.295 59.379 58.000 0.140 0.000 1.224 310 F CB -0.626 38.417 39.000 0.072 0.000 0.991 310 F HN 0.060 nan 8.300 nan 0.000 0.471 311 A N 0.795 123.609 122.820 -0.010 0.000 1.883 311 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 311 A C 2.434 180.065 177.584 0.079 0.000 1.186 311 A CA 2.090 54.145 52.037 0.031 0.000 0.624 311 A CB -1.687 17.641 19.000 0.547 0.000 0.822 311 A HN 0.573 nan 8.150 nan 0.000 0.444 312 A N 0.139 122.978 122.820 0.031 0.000 2.019 312 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 312 A C 2.420 180.085 177.584 0.135 0.000 1.164 312 A CA 2.184 54.211 52.037 -0.017 0.000 0.644 312 A CB -0.833 18.030 19.000 -0.228 0.000 0.805 312 A HN 1.056 nan 8.150 nan 0.000 0.449 313 S N -0.971 114.811 115.700 0.137 0.000 2.489 313 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 313 S C 0.656 175.320 174.600 0.107 0.000 0.995 313 S CA 0.266 58.572 58.200 0.176 0.000 0.934 313 S CB -0.005 63.294 63.200 0.165 0.000 0.771 313 S HN 0.309 nan 8.310 nan 0.000 0.522 314 K N 1.441 121.827 120.400 -0.023 0.000 2.182 314 K HA 0.361 4.681 4.320 -0.000 0.000 0.262 314 K C 0.621 177.096 176.600 -0.207 0.000 0.957 314 K CA -0.589 55.633 56.287 -0.109 0.000 0.842 314 K CB 1.608 33.974 32.500 -0.223 0.000 1.099 314 K HN 0.166 nan 8.250 nan 0.000 0.438 315 R N 1.720 121.931 120.500 -0.483 0.000 2.092 315 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 315 R C 1.209 177.247 176.300 -0.437 0.000 1.119 315 R CA 1.735 57.252 56.100 -0.971 0.000 0.970 315 R CB 0.046 29.718 30.300 -1.048 0.000 0.864 315 R HN 0.555 nan 8.270 nan 0.000 0.440 316 N N 0.106 118.645 118.700 -0.267 0.000 2.550 316 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 316 N C -0.326 175.092 175.510 -0.152 0.000 1.110 316 N CA 0.393 53.341 53.050 -0.170 0.000 0.912 316 N CB 0.156 38.574 38.487 -0.114 0.000 0.968 316 N HN 0.192 nan 8.380 nan 0.000 0.448 317 I N 0.852 121.326 120.570 -0.160 0.000 2.287 317 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 317 I C 0.711 176.699 176.117 -0.215 0.000 1.069 317 I CA -0.229 60.961 61.300 -0.184 0.000 1.237 317 I CB 1.164 39.068 38.000 -0.159 0.000 1.418 317 I HN 0.125 nan 8.210 nan 0.000 0.481 318 T N 2.157 116.514 114.554 -0.328 0.000 3.054 318 T HA 0.335 4.685 4.350 -0.000 0.000 0.255 318 T C 0.699 175.027 174.700 -0.620 0.000 1.035 318 T CA -0.247 61.664 62.100 -0.315 0.000 0.941 318 T CB 0.218 68.995 68.868 -0.151 0.000 1.026 318 T HN 0.428 nan 8.240 nan 0.000 0.533 319 R N 0.085 119.970 120.500 -1.025 0.000 2.725 319 R HA 0.681 5.021 4.340 -0.000 0.000 0.277 319 R C -1.835 173.638 176.300 -1.379 0.000 0.987 319 R CA -0.748 54.782 56.100 -0.950 0.000 0.901 319 R CB 1.828 31.865 30.300 -0.437 0.000 1.207 319 R HN 0.198 nan 8.270 nan 0.000 0.463 320 F N 0.122 119.925 119.950 -0.243 0.000 2.565 320 F HA 0.302 4.829 4.527 -0.000 0.000 0.313 320 F C -0.223 175.246 175.800 -0.552 0.000 1.091 320 F CA -0.967 56.718 58.000 -0.524 0.000 0.915 320 F CB 2.025 40.777 39.000 -0.413 0.000 1.208 320 F HN 0.329 nan 8.300 nan 0.000 0.453 321 D N 2.662 122.627 120.400 -0.725 0.000 2.400 321 D HA 0.328 4.967 4.640 -0.000 0.000 0.272 321 D C -1.267 174.837 176.300 -0.327 0.000 1.220 321 D CA -0.129 53.639 54.000 -0.385 0.000 0.897 321 D CB 0.012 40.656 40.800 -0.259 0.000 1.134 321 D HN 0.443 nan 8.370 nan 0.000 0.507 322 F N 1.682 121.705 119.950 0.123 0.000 2.597 322 F HA 0.193 4.720 4.527 -0.000 0.000 0.336 322 F C 0.860 176.772 175.800 0.186 0.000 1.432 322 F CA -0.701 57.380 58.000 0.136 0.000 1.120 322 F CB 0.838 39.926 39.000 0.145 0.000 1.253 322 F HN 0.096 nan 8.300 nan 0.000 0.546 323 D N -0.080 120.437 120.400 0.195 0.000 2.349 323 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 323 D C 1.779 178.055 176.300 -0.040 0.000 1.063 323 D CA 0.339 54.376 54.000 0.061 0.000 0.847 323 D CB 0.073 40.726 40.800 -0.244 0.000 0.933 323 D HN 0.246 nan 8.370 nan 0.000 0.513 324 A N 1.795 124.623 122.820 0.014 0.000 1.892 324 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 324 A C -0.001 177.576 177.584 -0.011 0.000 1.188 324 A CA 1.540 53.568 52.037 -0.015 0.000 0.631 324 A CB -1.600 17.416 19.000 0.026 0.000 0.822 324 A HN 0.268 nan 8.150 nan 0.000 0.447 325 P HA -0.108 nan 4.420 nan 0.000 0.218 325 P C 1.081 178.326 177.300 -0.091 0.000 1.148 325 P CA 0.813 63.898 63.100 -0.025 0.000 0.822 325 P CB -0.143 31.551 31.700 -0.010 0.000 0.784 326 L N -2.143 119.001 121.223 -0.133 0.000 2.551 326 L HA 0.014 4.354 4.340 -0.000 0.000 0.228 326 L C 1.601 178.463 176.870 -0.012 0.000 1.153 326 L CA 0.616 55.401 54.840 -0.092 0.000 0.851 326 L CB -0.647 41.410 42.059 -0.004 0.000 0.959 326 L HN 0.033 nan 8.230 nan 0.000 0.451 327 M N -0.162 119.419 119.600 -0.032 0.000 2.428 327 M HA 0.262 4.742 4.480 -0.000 0.000 0.239 327 M C 0.338 176.649 176.300 0.019 0.000 1.121 327 M CA 0.383 55.675 55.300 -0.013 0.000 1.019 327 M CB -0.215 32.352 32.600 -0.055 0.000 1.485 327 M HN 0.074 nan 8.290 nan 0.000 0.484 328 L N 0.073 121.307 121.223 0.017 0.000 2.334 328 L HA 0.322 4.662 4.340 -0.000 0.000 0.275 328 L C 1.335 178.224 176.870 0.031 0.000 1.036 328 L CA -0.491 54.370 54.840 0.035 0.000 0.807 328 L CB 1.408 43.491 42.059 0.041 0.000 1.231 328 L HN 0.090 nan 8.230 nan 0.000 0.438 329 K N -0.007 120.416 120.400 0.039 0.000 2.288 329 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 329 K C 0.584 177.200 176.600 0.026 0.000 1.048 329 K CA 0.748 57.055 56.287 0.034 0.000 0.956 329 K CB 0.163 32.687 32.500 0.039 0.000 0.746 329 K HN 0.633 nan 8.250 nan 0.000 0.461 330 T N -0.386 114.184 114.554 0.027 0.000 2.883 330 T HA 0.124 4.474 4.350 -0.000 0.000 0.301 330 T C -2.127 172.591 174.700 0.030 0.000 1.158 330 T CA -0.971 61.142 62.100 0.022 0.000 1.007 330 T CB 1.901 70.778 68.868 0.016 0.000 1.186 330 T HN -0.111 nan 8.240 nan 0.000 0.499 331 D N 2.616 123.032 120.400 0.027 0.000 2.460 331 D HA 0.281 4.921 4.640 -0.000 0.000 0.232 331 D C 1.347 177.666 176.300 0.032 0.000 1.079 331 D CA -0.584 53.447 54.000 0.052 0.000 0.864 331 D CB 1.084 41.913 40.800 0.048 0.000 1.048 331 D HN 0.417 nan 8.370 nan 0.000 0.523 332 V N 1.389 121.320 119.914 0.028 0.000 3.630 332 V HA 0.377 4.497 4.120 -0.000 0.000 0.273 332 V C 0.053 175.931 176.094 -0.361 0.000 1.248 332 V CA 0.125 62.342 62.300 -0.138 0.000 1.170 332 V CB -1.410 30.299 31.823 -0.191 0.000 0.899 332 V HN 0.197 nan 8.190 nan 0.000 0.457 333 F N 1.081 120.995 119.950 -0.059 0.000 2.532 333 F HA 0.602 5.129 4.527 -0.000 0.000 0.321 333 F C 0.124 175.858 175.800 -0.110 0.000 1.089 333 F CA -0.960 56.967 58.000 -0.122 0.000 0.926 333 F CB 1.679 40.587 39.000 -0.153 0.000 1.168 333 F HN -0.039 nan 8.300 nan 0.000 0.459 334 N N 1.594 120.308 118.700 0.023 0.000 2.422 334 N HA 0.624 5.364 4.740 -0.000 0.000 0.266 334 N C 0.027 175.530 175.510 -0.011 0.000 1.007 334 N CA 0.864 53.912 53.050 -0.004 0.000 0.941 334 N CB 1.102 39.569 38.487 -0.034 0.000 1.115 334 N HN 0.937 nan 8.380 nan 0.000 0.492 335 G N 1.694 110.497 108.800 0.005 0.000 2.472 335 G HA2 0.396 4.356 3.960 -0.000 0.000 0.205 335 G HA3 0.396 4.356 3.960 -0.000 0.000 0.205 335 G C 0.249 175.150 174.900 0.001 0.000 1.270 335 G CA -0.166 44.933 45.100 -0.002 0.000 0.974 335 G HN 1.602 nan 8.290 nan 0.000 0.542 336 G N -1.086 107.713 108.800 -0.001 0.000 2.593 336 G HA2 0.272 4.232 3.960 -0.000 0.000 0.237 336 G HA3 0.272 4.232 3.960 -0.000 0.000 0.237 336 G C 0.602 175.491 174.900 -0.019 0.000 1.312 336 G CA 0.860 45.961 45.100 0.002 0.000 0.896 336 G HN 2.450 nan 8.290 nan 0.000 0.574 337 I N -0.997 119.530 120.570 -0.071 0.000 3.004 337 I HA 0.680 4.850 4.170 -0.000 0.000 0.287 337 I C 0.846 176.915 176.117 -0.080 0.000 1.144 337 I CA 0.097 61.304 61.300 -0.155 0.000 1.353 337 I CB 1.238 39.064 38.000 -0.291 0.000 1.417 337 I HN 1.049 nan 8.210 nan 0.000 0.602 338 T N 0.833 115.311 114.554 -0.126 0.000 2.887 338 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 338 T C -0.975 173.678 174.700 -0.079 0.000 1.021 338 T CA -0.592 61.497 62.100 -0.019 0.000 1.000 338 T CB 1.205 70.061 68.868 -0.019 0.000 1.034 338 T HN 0.491 nan 8.240 nan 0.000 0.467 339 Y N 0.768 121.052 120.300 -0.027 0.000 2.360 339 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 339 Y C 0.675 176.557 175.900 -0.030 0.000 1.039 339 Y CA -0.735 57.354 58.100 -0.017 0.000 1.109 339 Y CB 2.321 40.800 38.460 0.031 0.000 1.201 339 Y HN 0.804 nan 8.280 nan 0.000 0.458 340 S N 2.572 118.321 115.700 0.080 0.000 2.620 340 S HA 0.566 5.036 4.470 -0.000 0.000 0.244 340 S C 0.178 174.749 174.600 -0.048 0.000 1.192 340 S CA 0.143 58.350 58.200 0.011 0.000 1.148 340 S CB -0.394 62.785 63.200 -0.034 0.000 1.106 340 S HN 1.296 nan 8.310 nan 0.000 0.474 341 G N 3.810 112.578 108.800 -0.053 0.000 2.556 341 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.283 341 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.283 341 G C 0.978 175.629 174.900 -0.415 0.000 1.177 341 G CA 0.734 45.687 45.100 -0.244 0.000 0.978 341 G HN 1.832 nan 8.290 nan 0.000 0.554 342 S N -0.749 114.534 115.700 -0.694 0.000 2.575 342 S HA 0.389 4.859 4.470 -0.000 0.000 0.215 342 S C 0.838 175.329 174.600 -0.182 0.000 0.966 342 S CA 1.282 59.134 58.200 -0.580 0.000 0.911 342 S CB 0.182 62.964 63.200 -0.697 0.000 0.780 342 S HN 1.008 nan 8.310 nan 0.000 0.514 343 T N 3.146 117.592 114.554 -0.179 0.000 2.749 343 T HA 0.476 4.826 4.350 -0.000 0.000 0.295 343 T C -0.219 174.353 174.700 -0.214 0.000 0.936 343 T CA -0.249 61.751 62.100 -0.166 0.000 1.060 343 T CB 0.576 69.354 68.868 -0.149 0.000 0.904 343 T HN 0.285 nan 8.240 nan 0.000 0.500 344 I N 2.812 123.206 120.570 -0.293 0.000 2.336 344 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 344 I C 0.387 176.286 176.117 -0.364 0.000 0.991 344 I CA -0.331 60.707 61.300 -0.438 0.000 1.227 344 I CB 1.362 39.064 38.000 -0.498 0.000 1.366 344 I HN 0.521 nan 8.210 nan 0.000 0.466 345 S N 6.961 122.463 115.700 -0.331 0.000 2.472 345 S HA 0.546 5.016 4.470 -0.000 0.000 0.303 345 S C -0.136 174.264 174.600 -0.334 0.000 1.099 345 S CA -0.804 57.222 58.200 -0.291 0.000 1.077 345 S CB 1.380 64.464 63.200 -0.194 0.000 1.031 345 S HN 0.365 nan 8.310 nan 0.000 0.487 346 M N 4.637 123.985 119.600 -0.419 0.000 2.233 346 M HA 0.341 4.821 4.480 -0.000 0.000 0.350 346 M C -2.060 174.107 176.300 -0.222 0.000 1.176 346 M CA -2.663 52.338 55.300 -0.498 0.000 1.150 346 M CB -0.607 31.404 32.600 -0.982 0.000 1.530 346 M HN 0.366 nan 8.290 nan 0.000 0.459 347 P HA 0.274 nan 4.420 nan 0.000 0.276 347 P C 0.379 177.762 177.300 0.139 0.000 1.261 347 P CA -0.264 62.858 63.100 0.036 0.000 0.800 347 P CB 0.714 32.458 31.700 0.073 0.000 1.066 348 G N -0.904 107.957 108.800 0.101 0.000 2.833 348 G HA2 0.174 4.134 3.960 -0.000 0.000 0.210 348 G HA3 0.174 4.134 3.960 -0.000 0.000 0.210 348 G C 0.770 175.721 174.900 0.083 0.000 1.139 348 G CA 0.184 45.349 45.100 0.108 0.000 0.771 348 G HN 0.816 nan 8.290 nan 0.000 0.535 349 K N 1.004 121.450 120.400 0.076 0.000 2.276 349 K HA 0.540 4.860 4.320 -0.000 0.000 0.259 349 K C -2.557 174.071 176.600 0.047 0.000 1.001 349 K CA -1.348 54.970 56.287 0.051 0.000 0.927 349 K CB -0.688 31.842 32.500 0.049 0.000 0.969 349 K HN 0.094 nan 8.250 nan 0.000 0.490 350 P HA 0.330 nan 4.420 nan 0.000 0.269 350 P C 0.781 178.076 177.300 -0.008 0.000 1.209 350 P CA 1.371 64.462 63.100 -0.015 0.000 0.776 350 P CB 0.851 32.533 31.700 -0.031 0.000 0.876 351 G N 1.056 109.829 108.800 -0.045 0.000 2.525 351 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 351 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 351 G C 0.679 175.486 174.900 -0.155 0.000 1.238 351 G CA -0.047 45.022 45.100 -0.052 0.000 0.926 351 G HN 0.455 nan 8.290 nan 0.000 0.574 352 L N 1.510 122.671 121.223 -0.104 0.000 2.217 352 L HA 0.288 4.628 4.340 -0.000 0.000 0.211 352 L C 2.585 179.491 176.870 0.060 0.000 1.107 352 L CA 1.526 56.276 54.840 -0.151 0.000 0.783 352 L CB -0.592 41.467 42.059 0.001 0.000 0.919 352 L HN 2.202 nan 8.230 nan 0.000 0.442 353 G N 0.042 108.878 108.800 0.058 0.000 2.141 353 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 353 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 353 G C 0.213 175.123 174.900 0.018 0.000 0.982 353 G CA -0.437 44.707 45.100 0.073 0.000 0.662 353 G HN 0.127 nan 8.290 nan 0.000 0.527 354 I N 1.554 122.101 120.570 -0.038 0.000 2.363 354 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 354 I C 1.884 177.880 176.117 -0.202 0.000 1.075 354 I CA -0.429 60.750 61.300 -0.202 0.000 1.333 354 I CB 0.550 38.273 38.000 -0.461 0.000 1.415 354 I HN 0.080 nan 8.210 nan 0.000 0.502 355 I N 5.129 125.620 120.570 -0.131 0.000 2.277 355 I HA 0.058 4.228 4.170 -0.000 0.000 0.243 355 I C 1.315 177.400 176.117 -0.053 0.000 1.094 355 I CA 0.780 62.058 61.300 -0.037 0.000 1.393 355 I CB -0.038 37.958 38.000 -0.008 0.000 1.078 355 I HN 0.772 nan 8.210 nan 0.000 0.417 356 G N -0.416 108.243 108.800 -0.235 0.000 2.344 356 G HA2 0.451 4.411 3.960 -0.000 0.000 0.282 356 G HA3 0.451 4.411 3.960 -0.000 0.000 0.282 356 G C -1.568 173.164 174.900 -0.281 0.000 1.281 356 G CA -0.260 44.686 45.100 -0.257 0.000 0.877 356 G HN 0.228 nan 8.290 nan 0.000 0.494 357 A N -0.160 122.545 122.820 -0.192 0.000 2.454 357 A HA 0.743 5.063 4.320 -0.000 0.000 0.260 357 A C 1.112 178.584 177.584 -0.186 0.000 1.106 357 A CA 1.112 52.965 52.037 -0.306 0.000 0.780 357 A CB -0.178 18.714 19.000 -0.181 0.000 1.044 357 A HN 2.369 nan 8.150 nan 0.000 0.498 358 A N 1.113 123.809 122.820 -0.206 0.000 2.409 358 A HA 0.647 4.967 4.320 -0.000 0.000 0.246 358 A C 0.386 177.925 177.584 -0.075 0.000 1.099 358 A CA 0.780 52.755 52.037 -0.103 0.000 0.789 358 A CB -0.127 18.826 19.000 -0.078 0.000 1.053 358 A HN 2.636 nan 8.150 nan 0.000 0.503 359 L N 0.000 121.198 121.223 -0.042 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 359 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 359 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502