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 1plg_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLYW YLQKPGQSPK DATA SEQUENCE PLIYRVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcFQGTHVP DATA SEQUENCE YTFGGGTRLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 V N 1.092 120.981 119.914 -0.041 0.000 2.607 2 V HA 0.437 4.556 4.120 -0.002 0.000 0.289 2 V C 0.163 176.246 176.094 -0.019 0.000 1.053 2 V CA -0.475 61.785 62.300 -0.066 0.000 0.996 2 V CB 1.677 33.440 31.823 -0.100 0.000 0.995 2 V HN 0.386 nan 8.190 nan 0.000 0.476 3 V N 6.180 126.090 119.914 -0.006 0.000 2.481 3 V HA 0.465 4.584 4.120 -0.002 0.000 0.286 3 V C 0.009 176.123 176.094 0.035 0.000 1.042 3 V CA -0.574 61.739 62.300 0.021 0.000 0.928 3 V CB 1.683 33.520 31.823 0.023 0.000 0.986 3 V HN 0.710 nan 8.190 nan 0.000 0.462 4 M N 3.887 123.518 119.600 0.052 0.000 2.181 4 M HA 0.427 4.906 4.480 -0.002 0.000 0.323 4 M C -0.379 175.975 176.300 0.090 0.000 1.004 4 M CA -0.262 55.078 55.300 0.065 0.000 0.941 4 M CB 1.322 33.952 32.600 0.049 0.000 1.579 4 M HN 0.510 nan 8.290 nan 0.000 0.427 5 T N 3.640 118.253 114.554 0.098 0.000 2.770 5 T HA 0.513 4.862 4.350 -0.002 0.000 0.283 5 T C -0.057 174.721 174.700 0.129 0.000 0.988 5 T CA -0.616 61.546 62.100 0.103 0.000 0.957 5 T CB 1.548 70.466 68.868 0.083 0.000 0.930 5 T HN 0.488 nan 8.240 nan 0.000 0.443 6 Q N 1.527 121.414 119.800 0.144 0.000 2.235 6 Q HA 0.646 4.986 4.340 -0.002 0.000 0.256 6 Q C -0.580 175.511 176.000 0.152 0.000 0.951 6 Q CA -0.744 55.170 55.803 0.184 0.000 0.890 6 Q CB 1.896 30.767 28.738 0.222 0.000 1.279 6 Q HN 0.491 nan 8.270 nan 0.000 0.444 7 T N 3.055 117.705 114.554 0.160 0.000 2.916 7 T HA 0.432 4.781 4.350 -0.002 0.000 0.298 7 T C -2.453 172.312 174.700 0.109 0.000 1.031 7 T CA -1.185 60.983 62.100 0.113 0.000 0.993 7 T CB 1.780 70.705 68.868 0.094 0.000 1.045 7 T HN 0.422 nan 8.240 nan 0.000 0.454 8 P HA 0.310 nan 4.420 nan 0.000 0.293 8 P C 0.280 177.625 177.300 0.075 0.000 1.298 8 P CA -0.370 62.769 63.100 0.065 0.000 0.757 8 P CB 1.156 32.884 31.700 0.047 0.000 1.262 9 L N -2.058 119.197 121.223 0.054 0.000 2.590 9 L HA 0.219 4.558 4.340 -0.002 0.000 0.227 9 L C 1.126 178.018 176.870 0.035 0.000 1.099 9 L CA 0.611 55.479 54.840 0.047 0.000 0.872 9 L CB 0.244 42.319 42.059 0.027 0.000 1.088 9 L HN 0.288 nan 8.230 nan 0.000 0.479 10 S N 0.458 116.180 115.700 0.037 0.000 2.614 10 S HA 0.573 5.042 4.470 -0.002 0.000 0.275 10 S C -1.446 173.189 174.600 0.059 0.000 1.161 10 S CA -0.360 57.865 58.200 0.042 0.000 0.969 10 S CB 1.930 65.138 63.200 0.012 0.000 1.059 10 S HN 0.010 nan 8.310 nan 0.000 0.482 11 L N 7.033 128.303 121.223 0.078 0.000 2.415 11 L HA 0.622 4.961 4.340 -0.002 0.000 0.268 11 L C -2.575 174.349 176.870 0.091 0.000 0.984 11 L CA -1.684 53.197 54.840 0.069 0.000 0.853 11 L CB 1.862 43.948 42.059 0.046 0.000 1.215 11 L HN 0.337 nan 8.230 nan 0.000 0.419 12 P HA 0.236 nan 4.420 nan 0.000 0.280 12 P C -1.146 176.197 177.300 0.073 0.000 1.244 12 P CA -0.113 63.065 63.100 0.131 0.000 0.784 12 P CB 2.096 33.918 31.700 0.203 0.000 0.913 13 V N 2.823 122.768 119.914 0.052 0.000 2.851 13 V HA 0.255 4.374 4.120 -0.002 0.000 0.307 13 V C -0.365 175.731 176.094 0.004 0.000 1.129 13 V CA -0.474 61.837 62.300 0.018 0.000 0.932 13 V CB 2.597 34.425 31.823 0.009 0.000 1.024 13 V HN 0.544 nan 8.190 nan 0.000 0.426 14 S N 5.563 121.257 115.700 -0.010 0.000 2.562 14 S HA 0.579 5.048 4.470 -0.002 0.000 0.275 14 S C -0.287 174.300 174.600 -0.022 0.000 1.281 14 S CA -0.514 57.674 58.200 -0.020 0.000 1.045 14 S CB 1.216 64.402 63.200 -0.023 0.000 0.962 14 S HN 0.525 nan 8.310 nan 0.000 0.503 15 L N 2.279 123.489 121.223 -0.022 0.000 2.499 15 L HA 0.301 4.640 4.340 -0.002 0.000 0.281 15 L C 1.645 178.498 176.870 -0.029 0.000 1.234 15 L CA 1.937 56.764 54.840 -0.022 0.000 0.839 15 L CB -0.647 41.402 42.059 -0.017 0.000 1.104 15 L HN 1.046 nan 8.230 nan 0.000 0.500 16 G N 0.864 109.642 108.800 -0.036 0.000 2.267 16 G HA2 -0.266 3.694 3.960 -0.002 0.000 0.257 16 G HA3 -0.266 3.694 3.960 -0.002 0.000 0.257 16 G C 0.313 175.183 174.900 -0.050 0.000 0.998 16 G CA 0.279 45.354 45.100 -0.042 0.000 0.620 16 G HN 0.610 nan 8.290 nan 0.000 0.529 17 D N 0.440 120.810 120.400 -0.049 0.000 2.361 17 D HA 0.501 5.140 4.640 -0.002 0.000 0.239 17 D C 0.723 176.975 176.300 -0.080 0.000 1.200 17 D CA 0.128 54.095 54.000 -0.055 0.000 0.915 17 D CB 0.539 41.313 40.800 -0.043 0.000 1.170 17 D HN 0.475 nan 8.370 nan 0.000 0.444 18 Q N -0.277 119.475 119.800 -0.079 0.000 2.260 18 Q HA 0.600 4.939 4.340 -0.002 0.000 0.242 18 Q C -1.587 174.351 176.000 -0.103 0.000 0.932 18 Q CA -0.591 55.152 55.803 -0.100 0.000 0.891 18 Q CB 1.273 29.962 28.738 -0.081 0.000 1.222 18 Q HN 0.454 nan 8.270 nan 0.000 0.453 19 A N 2.004 124.743 122.820 -0.136 0.000 2.547 19 A HA 0.754 5.073 4.320 -0.002 0.000 0.297 19 A C -1.398 176.091 177.584 -0.158 0.000 1.056 19 A CA -0.648 51.309 52.037 -0.133 0.000 0.688 19 A CB 1.901 20.808 19.000 -0.155 0.000 1.282 19 A HN 0.629 nan 8.150 nan 0.000 0.400 20 S N 0.955 116.581 115.700 -0.124 0.000 2.557 20 S HA 0.743 5.212 4.470 -0.002 0.000 0.291 20 S C -0.716 173.826 174.600 -0.097 0.000 1.116 20 S CA -0.338 57.786 58.200 -0.127 0.000 0.992 20 S CB 1.091 64.242 63.200 -0.080 0.000 1.028 20 S HN 0.580 nan 8.310 nan 0.000 0.484 21 I N 2.190 122.684 120.570 -0.127 0.000 2.740 21 I HA 0.617 4.787 4.170 -0.002 0.000 0.303 21 I C -0.127 176.044 176.117 0.091 0.000 1.044 21 I CA -0.621 60.668 61.300 -0.018 0.000 1.064 21 I CB 2.385 40.348 38.000 -0.061 0.000 1.249 21 I HN 0.712 nan 8.210 nan 0.000 0.433 22 S N 2.493 118.344 115.700 0.250 0.000 2.599 22 S HA 0.702 5.171 4.470 -0.002 0.000 0.287 22 S C -1.126 173.737 174.600 0.438 0.000 1.105 22 S CA -0.789 57.610 58.200 0.331 0.000 0.899 22 S CB 2.082 65.392 63.200 0.183 0.000 1.100 22 S HN 0.779 nan 8.310 nan 0.000 0.482 23 c N 1.545 120.409 118.600 0.440 0.000 2.551 23 c HA 0.825 5.394 4.570 -0.002 0.000 0.332 23 c C -0.771 173.508 174.090 0.315 0.000 1.139 23 c CA -0.267 56.248 56.329 0.311 0.000 1.328 23 c CB 0.829 43.423 42.510 0.139 0.000 1.903 23 c HN 1.119 nan 8.230 nan 0.000 0.459 24 R N 3.415 124.045 120.500 0.217 0.000 2.534 24 R HA 0.715 5.054 4.340 -0.002 0.000 0.301 24 R C -0.195 176.205 176.300 0.166 0.000 0.961 24 R CA 0.063 56.274 56.100 0.186 0.000 0.871 24 R CB 1.753 32.119 30.300 0.110 0.000 1.170 24 R HN 0.926 nan 8.270 nan 0.000 0.446 25 S N 1.488 117.308 115.700 0.198 0.000 2.654 25 S HA 0.192 4.661 4.470 -0.002 0.000 0.283 25 S C 0.666 175.315 174.600 0.081 0.000 1.180 25 S CA -0.357 57.925 58.200 0.137 0.000 1.021 25 S CB 1.754 65.062 63.200 0.180 0.000 1.018 25 S HN 0.699 nan 8.310 nan 0.000 0.532 26 S N -0.050 115.673 115.700 0.038 0.000 2.660 26 S HA 0.150 4.619 4.470 -0.002 0.000 0.223 26 S C 0.294 174.891 174.600 -0.005 0.000 0.963 26 S CA -0.098 58.109 58.200 0.012 0.000 0.932 26 S CB -1.050 62.147 63.200 -0.005 0.000 0.775 26 S HN 0.961 nan 8.310 nan 0.000 0.531 27 Q N -1.425 118.380 119.800 0.008 0.000 2.791 27 Q HA 0.419 4.759 4.340 -0.002 0.000 0.280 27 Q C -1.109 174.944 176.000 0.088 0.000 0.928 27 Q CA -0.802 55.007 55.803 0.009 0.000 0.819 27 Q CB 0.290 28.985 28.738 -0.073 0.000 1.552 27 Q HN -0.048 nan 8.270 nan 0.000 0.410 28 S N 0.311 116.083 115.700 0.121 0.000 2.552 28 S HA 0.149 4.618 4.470 -0.002 0.000 0.289 28 S C 0.461 175.246 174.600 0.307 0.000 1.304 28 S CA -0.120 58.194 58.200 0.189 0.000 1.063 28 S CB 0.031 63.314 63.200 0.137 0.000 0.848 28 S HN 0.499 nan 8.310 nan 0.000 0.499 29 L N 5.007 126.407 121.223 0.295 0.000 2.700 29 L HA 0.230 4.569 4.340 -0.002 0.000 0.234 29 L C 0.176 177.141 176.870 0.158 0.000 1.156 29 L CA -0.377 54.608 54.840 0.242 0.000 0.946 29 L CB -0.072 42.081 42.059 0.155 0.000 1.216 29 L HN 0.530 nan 8.230 nan 0.000 0.493 30 V N -2.602 117.404 119.914 0.153 0.000 2.521 30 V HA 0.165 4.284 4.120 -0.002 0.000 0.286 30 V C 0.043 176.204 176.094 0.110 0.000 1.034 30 V CA -0.502 61.857 62.300 0.098 0.000 1.045 30 V CB 0.405 32.275 31.823 0.079 0.000 0.974 30 V HN 0.211 nan 8.190 nan 0.000 0.480 31 H N 3.746 122.812 119.070 -0.006 0.000 2.495 31 H HA 0.402 4.957 4.556 -0.002 0.000 0.350 31 H C 1.539 176.884 175.328 0.029 0.000 1.202 31 H CA 0.379 56.445 56.048 0.031 0.000 1.322 31 H CB 1.920 31.771 29.762 0.149 0.000 1.544 31 H HN 0.910 nan 8.280 nan 0.000 0.565 32 S N 1.409 116.966 115.700 -0.238 0.000 2.420 32 S HA -0.255 4.214 4.470 -0.002 0.000 0.237 32 S C 1.363 176.009 174.600 0.076 0.000 1.023 32 S CA 1.295 59.433 58.200 -0.103 0.000 0.991 32 S CB -0.393 62.670 63.200 -0.228 0.000 0.792 32 S HN 0.836 nan 8.310 nan 0.000 0.488 33 N N 1.184 120.062 118.700 0.297 0.000 2.383 33 N HA 0.253 4.992 4.740 -0.002 0.000 0.192 33 N C 1.236 176.817 175.510 0.118 0.000 1.141 33 N CA 0.724 53.903 53.050 0.215 0.000 0.851 33 N CB -0.269 38.385 38.487 0.278 0.000 0.976 33 N HN 0.567 nan 8.380 nan 0.000 0.465 34 G N -0.162 108.693 108.800 0.092 0.000 2.317 34 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.227 34 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.227 34 G C -0.077 174.803 174.900 -0.032 0.000 1.042 34 G CA -0.072 45.045 45.100 0.027 0.000 0.623 34 G HN 0.475 nan 8.290 nan 0.000 0.509 35 N N 1.488 120.126 118.700 -0.104 0.000 2.441 35 N HA 0.385 5.124 4.740 -0.002 0.000 0.251 35 N C -0.282 174.974 175.510 -0.423 0.000 1.242 35 N CA 1.011 53.863 53.050 -0.329 0.000 0.898 35 N CB 0.723 38.847 38.487 -0.605 0.000 1.100 35 N HN 0.284 nan 8.380 nan 0.000 0.443 36 T N 2.461 116.777 114.554 -0.396 0.000 2.809 36 T HA 0.236 4.585 4.350 -0.002 0.000 0.296 36 T C -0.345 174.156 174.700 -0.332 0.000 1.015 36 T CA -0.364 61.581 62.100 -0.257 0.000 0.954 36 T CB -0.025 68.820 68.868 -0.038 0.000 0.950 36 T HN 0.218 nan 8.240 nan 0.000 0.450 37 Y N 3.427 123.718 120.300 -0.015 0.000 2.667 37 Y HA 0.453 5.002 4.550 -0.002 0.000 0.340 37 Y C 0.021 175.942 175.900 0.034 0.000 1.303 37 Y CA -1.016 57.126 58.100 0.070 0.000 1.769 37 Y CB -0.154 38.288 38.460 -0.031 0.000 1.804 37 Y HN 0.448 nan 8.280 nan 0.000 0.451 38 L N 2.434 123.667 121.223 0.016 0.000 2.325 38 L HA 0.575 4.914 4.340 -0.002 0.000 0.281 38 L C -1.535 175.314 176.870 -0.035 0.000 1.004 38 L CA -0.567 54.177 54.840 -0.161 0.000 0.823 38 L CB 0.648 42.311 42.059 -0.660 0.000 1.236 38 L HN 0.219 nan 8.230 nan 0.000 0.415 39 Y N 2.904 123.186 120.300 -0.029 0.000 2.549 39 Y HA 0.597 5.146 4.550 -0.002 0.000 0.339 39 Y C -1.118 174.720 175.900 -0.104 0.000 1.053 39 Y CA -0.549 57.579 58.100 0.046 0.000 1.105 39 Y CB 1.875 40.442 38.460 0.178 0.000 1.258 39 Y HN 0.524 nan 8.280 nan 0.000 0.478 40 W N 1.542 122.813 121.300 -0.049 0.000 2.839 40 W HA 0.587 5.246 4.660 -0.002 0.000 0.334 40 W C -1.705 174.715 176.519 -0.165 0.000 1.064 40 W CA -0.684 56.697 57.345 0.060 0.000 1.236 40 W CB 1.261 30.794 29.460 0.122 0.000 1.405 40 W HN 0.296 nan 8.180 nan 0.000 0.478 41 Y N 2.520 123.146 120.300 0.544 0.000 2.562 41 Y HA 0.685 5.234 4.550 -0.001 0.000 0.343 41 Y C -0.457 175.628 175.900 0.308 0.000 1.025 41 Y CA -1.438 56.868 58.100 0.343 0.000 1.082 41 Y CB 1.724 40.353 38.460 0.281 0.000 1.264 41 Y HN 0.177 nan 8.280 nan 0.000 0.478 42 L N 2.302 123.670 121.223 0.242 0.000 2.333 42 L HA 0.516 4.855 4.340 -0.002 0.000 0.280 42 L C -1.104 175.768 176.870 0.004 0.000 1.004 42 L CA -0.619 54.173 54.840 -0.080 0.000 0.820 42 L CB 1.663 43.608 42.059 -0.191 0.000 1.247 42 L HN 0.718 nan 8.230 nan 0.000 0.416 43 Q N 4.991 124.775 119.800 -0.027 0.000 2.348 43 Q HA 0.350 4.689 4.340 -0.002 0.000 0.265 43 Q C -1.232 174.743 176.000 -0.041 0.000 0.998 43 Q CA -0.646 55.184 55.803 0.045 0.000 0.831 43 Q CB 1.539 30.404 28.738 0.212 0.000 1.251 43 Q HN 0.512 nan 8.270 nan 0.000 0.456 44 K N 4.256 124.642 120.400 -0.024 0.000 2.130 44 K HA 0.253 4.573 4.320 -0.002 0.000 0.268 44 K C -1.912 174.688 176.600 -0.000 0.000 0.983 44 K CA -2.053 54.220 56.287 -0.022 0.000 0.893 44 K CB 1.423 33.916 32.500 -0.011 0.000 1.066 44 K HN 0.404 nan 8.250 nan 0.000 0.450 45 P HA -0.193 nan 4.420 nan 0.000 0.217 45 P C 0.698 178.011 177.300 0.022 0.000 1.151 45 P CA 1.169 64.281 63.100 0.019 0.000 0.849 45 P CB 0.225 31.942 31.700 0.028 0.000 0.787 46 G N -1.530 107.280 108.800 0.016 0.000 3.609 46 G HA2 0.161 4.120 3.960 -0.002 0.000 0.280 46 G HA3 0.161 4.120 3.960 -0.002 0.000 0.280 46 G C 0.153 175.057 174.900 0.006 0.000 1.155 46 G CA -0.192 44.916 45.100 0.014 0.000 0.876 46 G HN 0.327 nan 8.290 nan 0.000 0.535 47 Q N -1.403 118.400 119.800 0.004 0.000 2.707 47 Q HA 0.419 4.758 4.340 -0.002 0.000 0.307 47 Q C -0.860 175.134 176.000 -0.010 0.000 0.934 47 Q CA -0.732 55.069 55.803 -0.004 0.000 0.753 47 Q CB 0.242 28.977 28.738 -0.005 0.000 1.478 47 Q HN -0.023 nan 8.270 nan 0.000 0.458 48 S N 2.012 117.698 115.700 -0.024 0.000 2.558 48 S HA 0.184 4.653 4.470 -0.002 0.000 0.287 48 S C -2.220 172.363 174.600 -0.027 0.000 1.321 48 S CA -0.386 57.789 58.200 -0.042 0.000 1.048 48 S CB -0.457 62.714 63.200 -0.049 0.000 0.844 48 S HN 0.374 nan 8.310 nan 0.000 0.512 49 P HA 0.178 nan 4.420 nan 0.000 0.267 49 P C -0.479 176.842 177.300 0.036 0.000 1.201 49 P CA -0.105 63.008 63.100 0.022 0.000 0.775 49 P CB 0.385 32.054 31.700 -0.052 0.000 0.854 50 K N 3.536 123.986 120.400 0.084 0.000 2.324 50 K HA 0.495 4.814 4.320 -0.002 0.000 0.253 50 K C -2.811 173.817 176.600 0.047 0.000 0.932 50 K CA -2.653 53.648 56.287 0.023 0.000 0.799 50 K CB 1.060 33.548 32.500 -0.020 0.000 1.154 50 K HN 0.173 nan 8.250 nan 0.000 0.425 51 P HA 0.123 nan 4.420 nan 0.000 0.276 51 P C -0.464 176.609 177.300 -0.379 0.000 1.230 51 P CA -0.196 62.633 63.100 -0.451 0.000 0.776 51 P CB 1.227 32.235 31.700 -1.153 0.000 0.888 52 L N 2.147 123.291 121.223 -0.132 0.000 2.738 52 L HA 0.326 4.666 4.340 -0.002 0.000 0.175 52 L C 0.617 177.683 176.870 0.327 0.000 1.125 52 L CA 0.133 54.997 54.840 0.039 0.000 0.857 52 L CB 0.006 41.999 42.059 -0.109 0.000 1.300 52 L HN 0.204 nan 8.230 nan 0.000 0.499 53 I N 0.019 120.762 120.570 0.290 0.000 2.474 53 I HA 0.252 4.421 4.170 -0.002 0.000 0.294 53 I C -0.953 175.204 176.117 0.067 0.000 1.005 53 I CA -0.611 60.772 61.300 0.139 0.000 1.113 53 I CB 1.675 39.754 38.000 0.131 0.000 1.289 53 I HN 0.004 nan 8.210 nan 0.000 0.436 54 Y N 3.668 123.752 120.300 -0.360 0.000 2.429 54 Y HA 0.706 5.255 4.550 -0.002 0.000 0.342 54 Y C 0.130 175.643 175.900 -0.644 0.000 1.004 54 Y CA -1.880 55.724 58.100 -0.826 0.000 1.075 54 Y CB 1.019 38.944 38.460 -0.892 0.000 1.214 54 Y HN 0.509 nan 8.280 nan 0.000 0.455 55 R N 3.003 123.130 120.500 -0.621 0.000 2.788 55 R HA -0.189 4.150 4.340 -0.002 0.000 0.258 55 R C 0.852 177.018 176.300 -0.224 0.000 0.895 55 R CA 0.892 56.818 56.100 -0.290 0.000 0.702 55 R CB -1.563 28.666 30.300 -0.118 0.000 1.661 55 R HN 1.718 nan 8.270 nan 0.000 0.520 56 V N -3.326 116.485 119.914 -0.172 0.000 0.604 56 V HA -0.433 3.686 4.120 -0.002 0.000 0.070 56 V C 0.928 177.027 176.094 0.008 0.000 2.613 56 V CA 2.612 64.904 62.300 -0.014 0.000 3.665 56 V CB -1.567 30.320 31.823 0.107 0.000 1.145 56 V HN 1.115 nan 8.190 nan 0.000 1.091 57 S N -1.068 114.556 115.700 -0.126 0.000 2.800 57 S HA 0.326 4.795 4.470 -0.002 0.000 0.266 57 S C 0.082 174.520 174.600 -0.269 0.000 1.029 57 S CA 0.195 58.315 58.200 -0.133 0.000 1.302 57 S CB -0.409 62.742 63.200 -0.082 0.000 1.212 57 S HN 0.847 nan 8.310 nan 0.000 0.683 58 N N 2.554 120.938 118.700 -0.527 0.000 2.414 58 N HA 0.345 5.084 4.740 -0.002 0.000 0.256 58 N C -0.682 174.357 175.510 -0.785 0.000 1.029 58 N CA -0.392 52.183 53.050 -0.791 0.000 0.948 58 N CB 1.122 38.728 38.487 -1.469 0.000 1.102 58 N HN 0.224 nan 8.380 nan 0.000 0.496 59 R N 1.285 121.565 120.500 -0.368 0.000 2.643 59 R HA 0.168 4.507 4.340 -0.002 0.000 0.270 59 R C 0.269 176.540 176.300 -0.048 0.000 1.061 59 R CA 0.044 56.058 56.100 -0.143 0.000 1.107 59 R CB 0.379 30.667 30.300 -0.020 0.000 0.999 59 R HN 0.434 nan 8.270 nan 0.000 0.460 60 F N -0.132 119.870 119.950 0.086 0.000 2.331 60 F HA -0.059 4.467 4.527 -0.001 0.000 0.293 60 F C 2.090 177.950 175.800 0.101 0.000 1.277 60 F CA 0.745 58.855 58.000 0.184 0.000 1.204 60 F CB 0.342 39.422 39.000 0.134 0.000 1.374 60 F HN 0.682 nan 8.300 nan 0.000 0.520 61 S N 0.460 116.348 115.700 0.313 0.000 2.404 61 S HA -0.143 4.326 4.470 -0.002 0.000 0.216 61 S C 1.857 176.533 174.600 0.127 0.000 1.039 61 S CA 0.918 59.223 58.200 0.175 0.000 1.062 61 S CB -1.477 61.814 63.200 0.152 0.000 1.046 61 S HN 0.775 nan 8.310 nan 0.000 0.415 62 G N 1.514 110.379 108.800 0.109 0.000 3.332 62 G HA2 0.411 4.370 3.960 -0.002 0.000 0.242 62 G HA3 0.411 4.370 3.960 -0.002 0.000 0.242 62 G C -0.028 174.916 174.900 0.073 0.000 1.276 62 G CA -0.356 44.790 45.100 0.077 0.000 0.988 62 G HN 0.405 nan 8.290 nan 0.000 0.517 63 V N 2.756 122.720 119.914 0.084 0.000 2.530 63 V HA 0.193 4.312 4.120 -0.002 0.000 0.282 63 V C -1.441 174.719 176.094 0.110 0.000 1.048 63 V CA -1.642 60.687 62.300 0.049 0.000 0.997 63 V CB 1.509 33.344 31.823 0.020 0.000 0.987 63 V HN 0.205 nan 8.190 nan 0.000 0.477 64 P HA 0.079 nan 4.420 nan 0.000 0.266 64 P C -0.026 177.404 177.300 0.217 0.000 1.195 64 P CA -0.185 63.032 63.100 0.195 0.000 0.768 64 P CB 0.710 32.548 31.700 0.229 0.000 0.838 65 D N 1.800 122.271 120.400 0.119 0.000 2.351 65 D HA -0.157 4.482 4.640 -0.002 0.000 0.216 65 D C 1.726 178.058 176.300 0.054 0.000 0.968 65 D CA 0.731 54.777 54.000 0.077 0.000 0.899 65 D CB -0.315 40.507 40.800 0.036 0.000 0.907 65 D HN 0.508 nan 8.370 nan 0.000 0.514 66 R N 0.234 120.760 120.500 0.045 0.000 2.120 66 R HA -0.100 4.239 4.340 -0.002 0.000 0.234 66 R C 0.186 176.380 176.300 -0.177 0.000 1.123 66 R CA 0.404 56.446 56.100 -0.097 0.000 0.975 66 R CB -0.160 30.046 30.300 -0.157 0.000 0.866 66 R HN 0.026 nan 8.270 nan 0.000 0.446 67 F N 0.828 120.748 119.950 -0.050 0.000 2.412 67 F HA 0.184 4.710 4.527 -0.002 0.000 0.348 67 F C 0.070 175.808 175.800 -0.102 0.000 1.102 67 F CA 0.060 58.010 58.000 -0.083 0.000 1.196 67 F CB 1.694 40.666 39.000 -0.047 0.000 1.144 67 F HN -0.104 nan 8.300 nan 0.000 0.541 68 S N 1.268 116.980 115.700 0.019 0.000 2.668 68 S HA 0.636 5.105 4.470 -0.002 0.000 0.277 68 S C -0.280 174.268 174.600 -0.088 0.000 1.170 68 S CA -1.029 57.148 58.200 -0.039 0.000 0.994 68 S CB 1.405 64.567 63.200 -0.063 0.000 1.051 68 S HN 0.910 nan 8.310 nan 0.000 0.484 69 G N 1.438 110.194 108.800 -0.073 0.000 2.389 69 G HA2 0.699 4.658 3.960 -0.002 0.000 0.328 69 G HA3 0.699 4.658 3.960 -0.002 0.000 0.328 69 G C -0.709 174.202 174.900 0.020 0.000 1.133 69 G CA -0.650 44.418 45.100 -0.054 0.000 0.891 69 G HN 0.725 nan 8.290 nan 0.000 0.485 70 S N -1.213 114.541 115.700 0.089 0.000 2.607 70 S HA 0.957 5.426 4.470 -0.002 0.000 0.273 70 S C -0.069 174.636 174.600 0.175 0.000 1.148 70 S CA -0.158 58.095 58.200 0.089 0.000 0.833 70 S CB 1.910 65.126 63.200 0.027 0.000 1.130 70 S HN 2.136 nan 8.310 nan 0.000 0.470 71 G N 0.455 109.318 108.800 0.106 0.000 2.351 71 G HA2 0.455 4.414 3.960 -0.002 0.000 0.353 71 G HA3 0.455 4.414 3.960 -0.002 0.000 0.353 71 G C -1.107 173.725 174.900 -0.113 0.000 1.358 71 G CA -0.129 44.953 45.100 -0.029 0.000 0.995 71 G HN 1.840 nan 8.290 nan 0.000 0.611 72 S N -1.241 114.183 115.700 -0.460 0.000 2.543 72 S HA 0.845 5.314 4.470 -0.002 0.000 0.274 72 S C 1.086 175.458 174.600 -0.380 0.000 1.149 72 S CA 0.742 58.809 58.200 -0.222 0.000 0.866 72 S CB 1.359 64.508 63.200 -0.085 0.000 1.111 72 S HN 2.984 nan 8.310 nan 0.000 0.457 73 G N 2.370 111.159 108.800 -0.019 0.000 5.059 73 G HA2 -0.421 3.539 3.960 -0.002 0.000 0.336 73 G HA3 -0.421 3.539 3.960 -0.002 0.000 0.336 73 G C 0.989 175.958 174.900 0.116 0.000 1.364 73 G CA 1.866 47.003 45.100 0.062 0.000 1.020 73 G HN 2.261 nan 8.290 nan 0.000 0.807 74 T N -3.307 111.156 114.554 -0.151 0.000 2.986 74 T HA 0.428 4.777 4.350 -0.002 0.000 0.264 74 T C 0.058 174.622 174.700 -0.227 0.000 0.964 74 T CA 1.111 63.206 62.100 -0.007 0.000 0.895 74 T CB 0.964 69.845 68.868 0.023 0.000 1.163 74 T HN 0.568 nan 8.240 nan 0.000 0.517 75 D N 0.309 120.325 120.400 -0.641 0.000 2.502 75 D HA 0.603 5.242 4.640 -0.002 0.000 0.249 75 D C -1.405 174.449 176.300 -0.744 0.000 1.092 75 D CA -0.690 53.054 54.000 -0.426 0.000 0.839 75 D CB 1.224 41.904 40.800 -0.200 0.000 1.264 75 D HN 0.150 nan 8.370 nan 0.000 0.511 76 F N 0.466 120.502 119.950 0.142 0.000 2.631 76 F HA 0.614 5.140 4.527 -0.002 0.000 0.328 76 F C 0.347 176.310 175.800 0.271 0.000 1.067 76 F CA -0.608 57.518 58.000 0.209 0.000 0.969 76 F CB 2.436 41.595 39.000 0.264 0.000 1.332 76 F HN -0.013 nan 8.300 nan 0.000 0.490 77 T N 2.186 116.990 114.554 0.417 0.000 3.172 77 T HA 0.462 4.811 4.350 -0.002 0.000 0.320 77 T C -1.630 173.044 174.700 -0.044 0.000 1.085 77 T CA -0.415 61.797 62.100 0.187 0.000 1.052 77 T CB 1.729 70.637 68.868 0.068 0.000 1.107 77 T HN 0.447 nan 8.240 nan 0.000 0.458 78 L N 2.921 123.900 121.223 -0.406 0.000 2.334 78 L HA 0.743 5.082 4.340 -0.002 0.000 0.275 78 L C -0.656 175.982 176.870 -0.387 0.000 1.036 78 L CA -0.085 54.339 54.840 -0.693 0.000 0.807 78 L CB 0.889 42.107 42.059 -1.402 0.000 1.231 78 L HN 0.515 nan 8.230 nan 0.000 0.438 79 K N 5.339 125.562 120.400 -0.296 0.000 2.498 79 K HA 0.585 4.904 4.320 -0.002 0.000 0.254 79 K C -1.590 174.835 176.600 -0.292 0.000 0.933 79 K CA -0.613 55.526 56.287 -0.247 0.000 0.806 79 K CB 2.423 34.823 32.500 -0.168 0.000 1.301 79 K HN 0.480 nan 8.250 nan 0.000 0.432 80 I N 1.310 121.675 120.570 -0.342 0.000 2.509 80 I HA 0.128 4.297 4.170 -0.002 0.000 0.293 80 I C 1.005 176.938 176.117 -0.307 0.000 1.020 80 I CA -0.359 60.649 61.300 -0.486 0.000 1.088 80 I CB 2.144 39.804 38.000 -0.567 0.000 1.267 80 I HN 0.717 nan 8.210 nan 0.000 0.430 81 S N 3.972 119.508 115.700 -0.273 0.000 2.475 81 S HA 0.204 4.673 4.470 -0.002 0.000 0.224 81 S C 0.880 175.393 174.600 -0.144 0.000 1.042 81 S CA 0.008 58.104 58.200 -0.173 0.000 0.935 81 S CB 0.298 63.416 63.200 -0.136 0.000 0.801 81 S HN 0.620 nan 8.310 nan 0.000 0.509 82 R N 2.292 122.697 120.500 -0.158 0.000 2.797 82 R HA 0.323 4.662 4.340 -0.002 0.000 0.274 82 R C -0.827 175.397 176.300 -0.126 0.000 1.652 82 R CA -0.313 55.720 56.100 -0.111 0.000 1.175 82 R CB 1.229 31.481 30.300 -0.080 0.000 1.283 82 R HN 0.268 nan 8.270 nan 0.000 0.513 83 V N 1.139 120.980 119.914 -0.121 0.000 2.963 83 V HA 0.461 4.580 4.120 -0.002 0.000 0.306 83 V C 0.110 176.173 176.094 -0.052 0.000 1.077 83 V CA 0.001 62.237 62.300 -0.107 0.000 1.124 83 V CB 0.947 32.723 31.823 -0.078 0.000 0.987 83 V HN 0.620 nan 8.190 nan 0.000 0.487 84 E N 2.557 122.744 120.200 -0.020 0.000 2.392 84 E HA 0.603 4.952 4.350 -0.002 0.000 0.269 84 E C 0.696 177.316 176.600 0.033 0.000 0.924 84 E CA -0.519 55.886 56.400 0.008 0.000 0.784 84 E CB 2.221 31.935 29.700 0.022 0.000 1.292 84 E HN 0.746 nan 8.360 nan 0.000 0.447 85 A N 1.228 124.065 122.820 0.029 0.000 2.019 85 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 85 A C 1.772 179.388 177.584 0.054 0.000 1.164 85 A CA 1.750 53.808 52.037 0.034 0.000 0.644 85 A CB -0.521 18.492 19.000 0.021 0.000 0.805 85 A HN 0.659 nan 8.150 nan 0.000 0.449 86 E N 0.099 120.337 120.200 0.064 0.000 2.427 86 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 86 E C -0.126 176.547 176.600 0.121 0.000 1.028 86 E CA 1.083 57.530 56.400 0.078 0.000 0.864 86 E CB -0.372 29.373 29.700 0.076 0.000 0.813 86 E HN 0.501 nan 8.360 nan 0.000 0.514 87 D N 1.076 121.570 120.400 0.158 0.000 2.340 87 D HA 0.140 4.779 4.640 -0.002 0.000 0.220 87 D C 0.305 176.758 176.300 0.255 0.000 1.039 87 D CA 0.114 54.275 54.000 0.269 0.000 0.866 87 D CB 0.107 41.067 40.800 0.266 0.000 0.913 87 D HN 0.213 nan 8.370 nan 0.000 0.523 88 L N 0.385 121.697 121.223 0.149 0.000 2.331 88 L HA 0.522 4.861 4.340 -0.002 0.000 0.278 88 L C 1.157 178.068 176.870 0.067 0.000 1.106 88 L CA 0.000 54.916 54.840 0.127 0.000 0.824 88 L CB 1.375 43.484 42.059 0.083 0.000 1.142 88 L HN 0.047 nan 8.230 nan 0.000 0.443 89 G N 2.122 110.944 108.800 0.037 0.000 2.360 89 G HA2 0.317 4.276 3.960 -0.002 0.000 0.276 89 G HA3 0.317 4.276 3.960 -0.002 0.000 0.276 89 G C -1.762 173.047 174.900 -0.151 0.000 1.256 89 G CA -0.670 44.386 45.100 -0.075 0.000 0.890 89 G HN 0.282 nan 8.290 nan 0.000 0.486 90 V N 0.389 120.135 119.914 -0.279 0.000 2.483 90 V HA 0.634 4.753 4.120 -0.002 0.000 0.295 90 V C -1.078 174.656 176.094 -0.601 0.000 1.035 90 V CA -0.640 61.443 62.300 -0.363 0.000 0.896 90 V CB 1.202 32.776 31.823 -0.415 0.000 0.986 90 V HN 0.564 nan 8.190 nan 0.000 0.447 91 Y N 3.653 123.843 120.300 -0.183 0.000 2.341 91 Y HA 0.715 5.264 4.550 -0.002 0.000 0.337 91 Y C -0.435 175.491 175.900 0.045 0.000 1.014 91 Y CA -0.517 57.623 58.100 0.066 0.000 1.111 91 Y CB 1.621 40.220 38.460 0.232 0.000 1.194 91 Y HN 0.511 nan 8.280 nan 0.000 0.462 92 F N 2.036 122.315 119.950 0.550 0.000 2.540 92 F HA 0.572 5.098 4.527 -0.002 0.000 0.317 92 F C -0.203 175.806 175.800 0.347 0.000 1.104 92 F CA -1.309 56.949 58.000 0.430 0.000 0.913 92 F CB 1.171 40.414 39.000 0.405 0.000 1.170 92 F HN 0.515 nan 8.300 nan 0.000 0.450 93 c N 1.074 119.731 118.600 0.095 0.000 2.358 93 c HA 0.844 5.413 4.570 -0.002 0.000 0.354 93 c C -0.710 173.409 174.090 0.048 0.000 1.183 93 c CA -1.234 54.802 56.329 -0.488 0.000 2.150 93 c CB 0.990 42.763 42.510 -1.227 0.000 2.361 93 c HN 0.791 nan 8.230 nan 0.000 0.535 94 F N 2.567 122.401 119.950 -0.194 0.000 2.557 94 F HA 0.569 5.095 4.527 -0.002 0.000 0.316 94 F C -0.700 174.972 175.800 -0.212 0.000 1.141 94 F CA -0.428 57.427 58.000 -0.241 0.000 0.922 94 F CB 1.651 40.558 39.000 -0.154 0.000 1.194 94 F HN 0.843 nan 8.300 nan 0.000 0.443 95 Q N 4.036 123.330 119.800 -0.843 0.000 2.325 95 Q HA 0.603 4.942 4.340 -0.002 0.000 0.262 95 Q C -0.191 175.238 176.000 -0.951 0.000 0.968 95 Q CA -0.514 54.923 55.803 -0.610 0.000 0.877 95 Q CB 1.637 30.209 28.738 -0.277 0.000 1.253 95 Q HN 0.798 nan 8.270 nan 0.000 0.448 96 G N 1.854 110.216 108.800 -0.729 0.000 3.393 96 G HA2 0.049 4.008 3.960 -0.002 0.000 0.255 96 G HA3 0.049 4.008 3.960 -0.002 0.000 0.255 96 G C 0.408 174.955 174.900 -0.588 0.000 1.097 96 G CA 0.058 44.563 45.100 -0.992 0.000 0.780 96 G HN 0.660 nan 8.290 nan 0.000 0.540 97 T N 0.311 114.736 114.554 -0.215 0.000 2.942 97 T HA 0.057 4.406 4.350 -0.002 0.000 0.265 97 T C 0.426 174.965 174.700 -0.268 0.000 1.062 97 T CA 0.770 62.801 62.100 -0.114 0.000 1.139 97 T CB -0.055 68.763 68.868 -0.084 0.000 0.883 97 T HN 0.435 nan 8.240 nan 0.000 0.468 98 H N -0.535 118.587 119.070 0.087 0.000 2.524 98 H HA 0.591 5.146 4.556 -0.001 0.000 0.353 98 H C -0.846 174.577 175.328 0.159 0.000 1.136 98 H CA -0.712 55.400 56.048 0.106 0.000 1.193 98 H CB 1.426 31.219 29.762 0.051 0.000 1.558 98 H HN -0.095 nan 8.280 nan 0.000 0.515 99 V N 5.137 125.168 119.914 0.194 0.000 2.439 99 V HA 0.232 4.351 4.120 -0.002 0.000 0.282 99 V C -1.623 174.477 176.094 0.010 0.000 1.039 99 V CA -1.363 60.955 62.300 0.030 0.000 0.913 99 V CB 1.067 32.869 31.823 -0.034 0.000 0.983 99 V HN 0.771 nan 8.190 nan 0.000 0.460 100 P HA 0.299 nan 4.420 nan 0.000 0.278 100 P C -1.215 176.077 177.300 -0.014 0.000 1.238 100 P CA -0.469 62.556 63.100 -0.125 0.000 0.794 100 P CB 0.560 32.207 31.700 -0.089 0.000 0.955 101 Y N 0.580 120.825 120.300 -0.092 0.000 2.480 101 Y HA 0.332 4.881 4.550 -0.002 0.000 0.338 101 Y C 1.529 177.294 175.900 -0.225 0.000 1.220 101 Y CA -0.442 57.501 58.100 -0.261 0.000 1.430 101 Y CB -0.092 38.194 38.460 -0.290 0.000 1.311 101 Y HN 0.371 nan 8.280 nan 0.000 0.575 102 T N -0.358 114.075 114.554 -0.201 0.000 2.906 102 T HA 0.765 5.114 4.350 -0.002 0.000 0.295 102 T C -0.984 173.620 174.700 -0.160 0.000 1.061 102 T CA -0.901 61.164 62.100 -0.058 0.000 1.000 102 T CB 1.405 70.272 68.868 -0.003 0.000 1.103 102 T HN 0.205 nan 8.240 nan 0.000 0.486 103 F N 0.269 120.264 119.950 0.076 0.000 2.483 103 F HA 0.712 5.238 4.527 -0.002 0.000 0.329 103 F C 1.291 177.154 175.800 0.105 0.000 1.064 103 F CA -0.464 57.615 58.000 0.131 0.000 0.986 103 F CB 1.449 40.489 39.000 0.067 0.000 1.218 103 F HN 0.997 nan 8.300 nan 0.000 0.484 104 G N -0.116 108.905 108.800 0.369 0.000 2.599 104 G HA2 0.383 4.342 3.960 -0.002 0.000 0.264 104 G HA3 0.383 4.342 3.960 -0.002 0.000 0.264 104 G C 0.958 176.085 174.900 0.380 0.000 1.200 104 G CA -0.252 45.017 45.100 0.281 0.000 0.896 104 G HN 0.915 nan 8.290 nan 0.000 0.536 105 G N -1.136 107.829 108.800 0.275 0.000 2.470 105 G HA2 0.428 4.387 3.960 -0.002 0.000 0.220 105 G HA3 0.428 4.387 3.960 -0.002 0.000 0.220 105 G C 0.987 176.075 174.900 0.314 0.000 1.121 105 G CA 1.080 46.335 45.100 0.258 0.000 0.766 105 G HN 2.006 nan 8.290 nan 0.000 0.553 106 G N -2.563 106.396 108.800 0.266 0.000 2.576 106 G HA2 0.299 4.258 3.960 -0.002 0.000 0.686 106 G HA3 0.299 4.258 3.960 -0.002 0.000 0.686 106 G C -0.752 174.145 174.900 -0.005 0.000 1.242 106 G CA -0.359 44.684 45.100 -0.094 0.000 0.819 106 G HN 0.656 nan 8.290 nan 0.000 0.655 107 T N 1.488 116.032 114.554 -0.016 0.000 2.949 107 T HA 0.605 4.954 4.350 -0.002 0.000 0.300 107 T C 0.089 174.842 174.700 0.087 0.000 0.988 107 T CA -0.710 61.444 62.100 0.091 0.000 0.993 107 T CB 1.350 70.334 68.868 0.193 0.000 0.984 107 T HN 0.679 nan 8.240 nan 0.000 0.442 108 R N 2.208 122.743 120.500 0.058 0.000 2.254 108 R HA 0.546 4.885 4.340 -0.002 0.000 0.318 108 R C -0.316 176.065 176.300 0.134 0.000 1.031 108 R CA -0.496 55.647 56.100 0.071 0.000 0.905 108 R CB 0.714 31.036 30.300 0.037 0.000 1.050 108 R HN 0.501 nan 8.270 nan 0.000 0.456 109 L N 3.902 125.241 121.223 0.193 0.000 2.292 109 L HA 0.366 4.705 4.340 -0.002 0.000 0.284 109 L C 0.267 177.223 176.870 0.143 0.000 1.065 109 L CA -0.133 54.812 54.840 0.176 0.000 0.806 109 L CB 1.056 43.248 42.059 0.221 0.000 1.175 109 L HN 0.759 nan 8.230 nan 0.000 0.431 110 E N 2.874 123.153 120.200 0.131 0.000 2.446 110 E HA 0.536 4.885 4.350 -0.002 0.000 0.276 110 E C -1.036 175.628 176.600 0.106 0.000 0.969 110 E CA -1.006 55.476 56.400 0.135 0.000 0.800 110 E CB 2.005 31.832 29.700 0.212 0.000 1.341 110 E HN 0.333 nan 8.360 nan 0.000 0.460 111 I N 1.598 122.212 120.570 0.072 0.000 2.416 111 I HA 0.134 4.303 4.170 -0.002 0.000 0.288 111 I C 0.346 176.456 176.117 -0.010 0.000 1.051 111 I CA -0.529 60.778 61.300 0.012 0.000 1.375 111 I CB 0.684 38.664 38.000 -0.034 0.000 1.407 111 I HN 0.513 nan 8.210 nan 0.000 0.516 112 K N 7.337 127.726 120.400 -0.019 0.000 2.319 112 K HA 0.305 4.624 4.320 -0.002 0.000 0.265 112 K C -0.347 176.099 176.600 -0.257 0.000 1.000 112 K CA 0.139 56.396 56.287 -0.050 0.000 0.943 112 K CB 0.706 33.204 32.500 -0.004 0.000 0.950 112 K HN 0.607 nan 8.250 nan 0.000 0.485 113 R N 1.312 121.529 120.500 -0.470 0.000 2.716 113 R HA 0.496 4.835 4.340 -0.002 0.000 0.271 113 R C -1.469 174.610 176.300 -0.368 0.000 1.028 113 R CA -0.602 55.164 56.100 -0.556 0.000 0.883 113 R CB 1.189 30.902 30.300 -0.979 0.000 1.250 113 R HN 0.775 nan 8.270 nan 0.000 0.465 114 A N 1.428 124.143 122.820 -0.176 0.000 2.386 114 A HA 0.254 4.573 4.320 -0.002 0.000 0.248 114 A C -0.595 177.072 177.584 0.139 0.000 1.082 114 A CA -0.232 51.804 52.037 -0.002 0.000 0.789 114 A CB 0.147 19.151 19.000 0.007 0.000 1.025 114 A HN 0.647 nan 8.150 nan 0.000 0.490 115 D N 0.387 120.936 120.400 0.249 0.000 2.443 115 D HA 0.430 5.069 4.640 -0.002 0.000 0.239 115 D C 0.051 176.514 176.300 0.272 0.000 1.136 115 D CA 1.261 55.472 54.000 0.351 0.000 0.879 115 D CB 0.959 41.904 40.800 0.241 0.000 1.195 115 D HN 0.711 nan 8.370 nan 0.000 0.443 116 A N 1.008 124.031 122.820 0.339 0.000 2.381 116 A HA 0.655 4.974 4.320 -0.002 0.000 0.299 116 A C -0.316 177.430 177.584 0.269 0.000 1.049 116 A CA -0.730 51.456 52.037 0.247 0.000 0.715 116 A CB 1.383 20.515 19.000 0.219 0.000 1.222 116 A HN 0.549 nan 8.150 nan 0.000 0.428 117 A N 4.121 127.051 122.820 0.182 0.000 2.407 117 A HA 0.688 5.008 4.320 -0.002 0.000 0.248 117 A C -2.015 175.619 177.584 0.083 0.000 1.082 117 A CA -1.131 50.977 52.037 0.118 0.000 0.785 117 A CB -0.349 18.705 19.000 0.089 0.000 1.020 117 A HN 0.641 nan 8.150 nan 0.000 0.489 118 P HA 0.186 nan 4.420 nan 0.000 0.274 118 P C -0.496 176.843 177.300 0.065 0.000 1.237 118 P CA -0.002 63.141 63.100 0.072 0.000 0.793 118 P CB 0.617 32.245 31.700 -0.119 0.000 0.977 119 T N 1.555 116.174 114.554 0.108 0.000 2.781 119 T HA 0.278 4.627 4.350 -0.002 0.000 0.305 119 T C 0.119 174.875 174.700 0.093 0.000 1.001 119 T CA -0.303 61.846 62.100 0.081 0.000 0.950 119 T CB 0.007 68.926 68.868 0.084 0.000 0.955 119 T HN 0.076 nan 8.240 nan 0.000 0.471 120 V N 3.721 123.666 119.914 0.052 0.000 2.509 120 V HA 0.542 4.661 4.120 -0.002 0.000 0.284 120 V C 0.254 176.374 176.094 0.043 0.000 1.047 120 V CA -0.455 61.874 62.300 0.048 0.000 0.952 120 V CB 1.544 33.359 31.823 -0.013 0.000 0.988 120 V HN 0.875 nan 8.190 nan 0.000 0.469 121 S N 4.910 120.655 115.700 0.074 0.000 2.677 121 S HA 0.590 5.059 4.470 -0.002 0.000 0.283 121 S C -0.639 173.888 174.600 -0.122 0.000 1.159 121 S CA -0.360 57.815 58.200 -0.043 0.000 1.001 121 S CB 1.633 64.869 63.200 0.060 0.000 1.032 121 S HN 0.661 nan 8.310 nan 0.000 0.487 122 I N 2.855 123.276 120.570 -0.248 0.000 2.577 122 I HA 0.645 4.814 4.170 -0.002 0.000 0.305 122 I C -1.711 174.139 176.117 -0.445 0.000 0.986 122 I CA -1.057 60.174 61.300 -0.115 0.000 1.189 122 I CB 0.924 38.984 38.000 0.100 0.000 1.355 122 I HN 0.558 nan 8.210 nan 0.000 0.476 123 F N 6.450 126.370 119.950 -0.049 0.000 2.539 123 F HA 0.485 5.011 4.527 -0.002 0.000 0.328 123 F C -2.259 173.386 175.800 -0.258 0.000 1.148 123 F CA -1.955 55.947 58.000 -0.163 0.000 0.940 123 F CB 1.272 40.190 39.000 -0.135 0.000 1.194 123 F HN 0.257 nan 8.300 nan 0.000 0.438 124 P HA 0.164 nan 4.420 nan 0.000 0.271 124 P C -2.500 174.689 177.300 -0.184 0.000 1.244 124 P CA -0.926 61.937 63.100 -0.396 0.000 0.793 124 P CB 0.021 31.348 31.700 -0.621 0.000 0.984 125 P HA 0.043 nan 4.420 nan 0.000 0.270 125 P C -0.308 176.911 177.300 -0.136 0.000 1.223 125 P CA 0.075 63.029 63.100 -0.243 0.000 0.785 125 P CB 0.136 31.583 31.700 -0.422 0.000 0.923 126 S N -0.025 115.610 115.700 -0.109 0.000 2.617 126 S HA 0.174 4.643 4.470 -0.002 0.000 0.269 126 S C 1.184 175.753 174.600 -0.051 0.000 1.292 126 S CA -0.393 57.768 58.200 -0.064 0.000 1.010 126 S CB 0.529 63.693 63.200 -0.059 0.000 0.944 126 S HN 0.340 nan 8.310 nan 0.000 0.536 127 S N 1.405 117.089 115.700 -0.026 0.000 2.383 127 S HA -0.150 4.320 4.470 -0.002 0.000 0.229 127 S C 1.638 176.227 174.600 -0.019 0.000 1.030 127 S CA 1.695 59.888 58.200 -0.012 0.000 1.002 127 S CB -0.599 62.599 63.200 -0.003 0.000 0.829 127 S HN 0.835 nan 8.310 nan 0.000 0.467 128 E N 1.424 121.608 120.200 -0.026 0.000 2.058 128 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 128 E C 2.199 178.777 176.600 -0.037 0.000 0.997 128 E CA 1.218 57.602 56.400 -0.028 0.000 0.801 128 E CB -0.230 29.452 29.700 -0.030 0.000 0.746 128 E HN 0.578 nan 8.360 nan 0.000 0.450 129 Q N 0.154 119.921 119.800 -0.054 0.000 2.020 129 Q HA -0.096 4.243 4.340 -0.002 0.000 0.198 129 Q C 2.202 178.164 176.000 -0.062 0.000 0.974 129 Q CA 0.961 56.723 55.803 -0.069 0.000 0.829 129 Q CB -0.067 28.609 28.738 -0.104 0.000 0.894 129 Q HN 0.256 nan 8.270 nan 0.000 0.433 130 L N 0.157 121.342 121.223 -0.063 0.000 2.013 130 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 130 L C 2.535 179.400 176.870 -0.010 0.000 1.073 130 L CA 1.721 56.541 54.840 -0.033 0.000 0.753 130 L CB -0.837 41.219 42.059 -0.005 0.000 0.890 130 L HN 0.311 nan 8.230 nan 0.000 0.432 131 T N -0.955 113.594 114.554 -0.009 0.000 2.699 131 T HA -0.201 4.149 4.350 -0.002 0.000 0.268 131 T C 2.022 176.716 174.700 -0.010 0.000 1.036 131 T CA 1.851 63.948 62.100 -0.005 0.000 1.147 131 T CB -0.220 68.644 68.868 -0.006 0.000 0.862 131 T HN 0.308 nan 8.240 nan 0.000 0.446 132 S N -0.236 115.452 115.700 -0.019 0.000 2.481 132 S HA 0.240 4.709 4.470 -0.002 0.000 0.231 132 S C 1.889 176.478 174.600 -0.019 0.000 0.996 132 S CA 0.881 59.069 58.200 -0.020 0.000 0.942 132 S CB -0.047 63.137 63.200 -0.027 0.000 0.768 132 S HN 0.796 nan 8.310 nan 0.000 0.520 133 G N 0.150 108.938 108.800 -0.019 0.000 2.296 133 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.188 133 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.188 133 G C 0.162 175.049 174.900 -0.023 0.000 1.000 133 G CA -0.363 44.729 45.100 -0.013 0.000 0.672 133 G HN 0.813 nan 8.290 nan 0.000 0.483 134 G N -0.620 108.151 108.800 -0.048 0.000 2.597 134 G HA2 0.854 4.813 3.960 -0.002 0.000 0.317 134 G HA3 0.854 4.813 3.960 -0.002 0.000 0.317 134 G C -0.467 174.354 174.900 -0.132 0.000 1.230 134 G CA -0.075 44.981 45.100 -0.072 0.000 0.996 134 G HN 1.581 nan 8.290 nan 0.000 0.490 135 A N 0.211 122.918 122.820 -0.190 0.000 2.569 135 A HA 0.671 4.990 4.320 -0.002 0.000 0.282 135 A C -0.359 177.017 177.584 -0.346 0.000 1.165 135 A CA -0.428 51.389 52.037 -0.366 0.000 0.747 135 A CB 1.072 19.722 19.000 -0.582 0.000 1.215 135 A HN 0.655 nan 8.150 nan 0.000 0.431 136 S N 1.229 116.747 115.700 -0.303 0.000 2.429 136 S HA 0.502 4.971 4.470 -0.002 0.000 0.302 136 S C -0.041 174.394 174.600 -0.275 0.000 1.115 136 S CA -0.451 57.587 58.200 -0.270 0.000 1.095 136 S CB 1.283 64.362 63.200 -0.201 0.000 0.987 136 S HN 0.575 nan 8.310 nan 0.000 0.474 137 V N 4.540 124.273 119.914 -0.301 0.000 2.407 137 V HA 0.418 4.537 4.120 -0.002 0.000 0.278 137 V C -0.114 175.936 176.094 -0.074 0.000 1.037 137 V CA -0.508 61.704 62.300 -0.146 0.000 0.900 137 V CB 1.383 33.154 31.823 -0.086 0.000 0.983 137 V HN 0.656 nan 8.190 nan 0.000 0.459 138 V N 4.138 124.103 119.914 0.085 0.000 2.555 138 V HA 0.447 4.566 4.120 -0.002 0.000 0.302 138 V C -0.276 175.942 176.094 0.207 0.000 1.038 138 V CA -0.527 61.796 62.300 0.039 0.000 0.887 138 V CB 1.825 33.484 31.823 -0.272 0.000 0.991 138 V HN 0.975 nan 8.190 nan 0.000 0.434 139 c N 6.097 124.805 118.600 0.180 0.000 2.340 139 c HA 0.749 5.319 4.570 -0.002 0.000 0.323 139 c C -0.895 173.219 174.090 0.039 0.000 1.260 139 c CA -0.575 55.820 56.329 0.110 0.000 1.464 139 c CB -0.064 42.417 42.510 -0.048 0.000 2.156 139 c HN 0.688 nan 8.230 nan 0.000 0.476 140 F N 6.450 126.533 119.950 0.221 0.000 2.427 140 F HA 0.599 5.125 4.527 -0.001 0.000 0.346 140 F C 0.056 175.932 175.800 0.126 0.000 1.120 140 F CA -1.049 57.053 58.000 0.170 0.000 1.033 140 F CB 1.487 40.619 39.000 0.220 0.000 1.126 140 F HN 0.247 nan 8.300 nan 0.000 0.462 141 L N 4.656 126.078 121.223 0.332 0.000 2.356 141 L HA 0.371 4.710 4.340 -0.002 0.000 0.264 141 L C -0.554 176.550 176.870 0.389 0.000 1.029 141 L CA -0.408 54.579 54.840 0.245 0.000 0.897 141 L CB 0.292 42.422 42.059 0.118 0.000 1.256 141 L HN 0.485 nan 8.230 nan 0.000 0.444 142 N N 1.906 120.776 118.700 0.283 0.000 2.487 142 N HA 0.268 5.007 4.740 -0.002 0.000 0.292 142 N C 0.422 176.058 175.510 0.209 0.000 1.108 142 N CA -0.337 52.837 53.050 0.207 0.000 0.956 142 N CB 0.905 39.444 38.487 0.087 0.000 1.176 142 N HN 0.358 nan 8.380 nan 0.000 0.484 143 N N -0.619 118.121 118.700 0.068 0.000 2.754 143 N HA -0.208 4.531 4.740 -0.002 0.000 0.248 143 N C -1.110 174.434 175.510 0.057 0.000 1.093 143 N CA 0.678 53.730 53.050 0.004 0.000 0.699 143 N CB -1.597 36.908 38.487 0.030 0.000 1.016 143 N HN 0.475 nan 8.380 nan 0.000 0.552 144 F N -1.912 118.103 119.950 0.109 0.000 2.461 144 F HA 0.806 5.333 4.527 -0.001 0.000 0.332 144 F C 0.043 176.025 175.800 0.303 0.000 1.073 144 F CA -1.322 56.744 58.000 0.110 0.000 1.017 144 F CB 0.829 39.749 39.000 -0.133 0.000 1.301 144 F HN -0.009 nan 8.300 nan 0.000 0.492 145 Y N 1.340 121.917 120.300 0.462 0.000 2.482 145 Y HA 0.464 5.013 4.550 -0.001 0.000 0.334 145 Y C -2.976 173.229 175.900 0.509 0.000 1.091 145 Y CA -2.541 55.816 58.100 0.428 0.000 1.027 145 Y CB 2.296 40.879 38.460 0.205 0.000 1.306 145 Y HN 0.512 nan 8.280 nan 0.000 0.446 146 P HA 0.104 nan 4.420 nan 0.000 0.274 146 P C -0.059 177.265 177.300 0.039 0.000 1.246 146 P CA -0.165 62.525 63.100 -0.684 0.000 0.795 146 P CB 1.456 32.819 31.700 -0.561 0.000 1.006 147 K N 0.466 120.813 120.400 -0.088 0.000 2.228 147 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 147 K C -0.274 176.397 176.600 0.118 0.000 1.045 147 K CA 1.446 57.648 56.287 -0.141 0.000 0.931 147 K CB -0.590 31.490 32.500 -0.699 0.000 0.727 147 K HN 0.490 nan 8.250 nan 0.000 0.458 148 D N 0.849 121.267 120.400 0.029 0.000 2.342 148 D HA 0.147 4.786 4.640 -0.002 0.000 0.260 148 D C -0.534 175.826 176.300 0.098 0.000 1.278 148 D CA 0.345 54.351 54.000 0.010 0.000 0.910 148 D CB 0.681 41.435 40.800 -0.075 0.000 1.079 148 D HN 0.161 nan 8.370 nan 0.000 0.496 149 I N 2.071 122.708 120.570 0.112 0.000 2.730 149 I HA 0.325 4.494 4.170 -0.002 0.000 0.298 149 I C -1.347 174.789 176.117 0.032 0.000 1.089 149 I CA -0.870 60.455 61.300 0.041 0.000 1.041 149 I CB 1.738 39.571 38.000 -0.278 0.000 1.235 149 I HN 0.238 nan 8.210 nan 0.000 0.423 150 N N 6.791 125.492 118.700 0.001 0.000 2.491 150 N HA 0.312 5.051 4.740 -0.002 0.000 0.274 150 N C -2.050 173.447 175.510 -0.022 0.000 1.023 150 N CA -0.235 52.825 53.050 0.016 0.000 0.902 150 N CB 2.285 40.778 38.487 0.010 0.000 1.267 150 N HN 0.408 nan 8.380 nan 0.000 0.503 151 V N 4.080 123.984 119.914 -0.016 0.000 2.513 151 V HA 0.599 4.718 4.120 -0.002 0.000 0.299 151 V C -0.888 175.144 176.094 -0.103 0.000 1.035 151 V CA -0.419 61.821 62.300 -0.100 0.000 0.889 151 V CB 1.342 33.088 31.823 -0.129 0.000 0.988 151 V HN 0.721 nan 8.190 nan 0.000 0.440 152 K N 4.412 124.701 120.400 -0.185 0.000 2.502 152 K HA 0.494 4.813 4.320 -0.002 0.000 0.257 152 K C -1.904 174.556 176.600 -0.234 0.000 0.938 152 K CA -0.833 55.384 56.287 -0.115 0.000 0.819 152 K CB 1.664 34.153 32.500 -0.018 0.000 1.333 152 K HN 0.516 nan 8.250 nan 0.000 0.434 153 W N 1.888 123.198 121.300 0.016 0.000 2.390 153 W HA 0.421 5.080 4.660 -0.002 0.000 0.312 153 W C -0.401 176.117 176.519 -0.002 0.000 1.123 153 W CA -0.413 56.945 57.345 0.022 0.000 1.202 153 W CB 1.670 31.152 29.460 0.038 0.000 1.251 153 W HN 0.367 nan 8.180 nan 0.000 0.511 154 K N 4.657 125.184 120.400 0.213 0.000 2.541 154 K HA 0.427 4.746 4.320 -0.002 0.000 0.250 154 K C -0.804 175.813 176.600 0.028 0.000 0.950 154 K CA -0.742 55.592 56.287 0.078 0.000 0.805 154 K CB 1.670 34.175 32.500 0.008 0.000 1.166 154 K HN 0.450 nan 8.250 nan 0.000 0.430 155 I N -0.449 120.084 120.570 -0.062 0.000 2.330 155 I HA 0.426 4.595 4.170 -0.002 0.000 0.289 155 I C -0.808 175.113 176.117 -0.326 0.000 1.001 155 I CA -0.533 60.608 61.300 -0.266 0.000 1.193 155 I CB 1.226 39.065 38.000 -0.269 0.000 1.345 155 I HN 0.569 nan 8.210 nan 0.000 0.461 156 D N 5.097 125.298 120.400 -0.331 0.000 2.772 156 D HA -0.172 4.467 4.640 -0.002 0.000 0.233 156 D C 1.218 177.432 176.300 -0.143 0.000 1.143 156 D CA 1.932 55.796 54.000 -0.226 0.000 0.700 156 D CB -1.009 39.672 40.800 -0.198 0.000 1.076 156 D HN 1.296 nan 8.370 nan 0.000 0.430 157 G N -1.967 106.761 108.800 -0.119 0.000 2.225 157 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.254 157 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.254 157 G C 0.482 175.345 174.900 -0.063 0.000 0.988 157 G CA 0.406 45.460 45.100 -0.076 0.000 0.625 157 G HN 0.621 nan 8.290 nan 0.000 0.527 158 S N 0.458 116.110 115.700 -0.080 0.000 2.554 158 S HA 0.495 4.964 4.470 -0.002 0.000 0.278 158 S C 0.047 174.627 174.600 -0.035 0.000 1.242 158 S CA -0.460 57.705 58.200 -0.058 0.000 1.051 158 S CB 1.993 65.147 63.200 -0.078 0.000 0.986 158 S HN 0.433 nan 8.310 nan 0.000 0.502 159 E N 1.998 122.194 120.200 -0.007 0.000 2.217 159 E HA 0.092 4.441 4.350 -0.002 0.000 0.279 159 E C -0.058 176.565 176.600 0.038 0.000 1.068 159 E CA -0.242 56.174 56.400 0.028 0.000 0.882 159 E CB 0.528 30.244 29.700 0.027 0.000 1.039 159 E HN 0.359 nan 8.360 nan 0.000 0.418 160 R N 3.386 123.930 120.500 0.074 0.000 2.254 160 R HA 0.048 4.387 4.340 -0.002 0.000 0.318 160 R C 0.320 176.672 176.300 0.086 0.000 1.031 160 R CA -0.279 55.855 56.100 0.056 0.000 0.905 160 R CB 0.685 31.010 30.300 0.041 0.000 1.050 160 R HN 0.579 nan 8.270 nan 0.000 0.456 161 Q N 1.831 121.664 119.800 0.055 0.000 2.159 161 Q HA 0.011 4.350 4.340 -0.002 0.000 0.194 161 Q C 0.092 176.119 176.000 0.045 0.000 0.968 161 Q CA 0.736 56.575 55.803 0.061 0.000 0.837 161 Q CB -0.166 28.598 28.738 0.044 0.000 0.920 161 Q HN 0.624 nan 8.270 nan 0.000 0.485 162 N N 0.727 119.441 118.700 0.022 0.000 2.520 162 N HA 0.315 5.054 4.740 -0.002 0.000 0.273 162 N C 0.652 176.149 175.510 -0.022 0.000 1.155 162 N CA 0.638 53.692 53.050 0.007 0.000 0.967 162 N CB 1.193 39.685 38.487 0.008 0.000 1.092 162 N HN 0.453 nan 8.380 nan 0.000 0.457 163 G N -0.531 108.249 108.800 -0.032 0.000 2.159 163 G HA2 -0.210 3.750 3.960 -0.002 0.000 0.227 163 G HA3 -0.210 3.750 3.960 -0.002 0.000 0.227 163 G C -0.299 174.530 174.900 -0.118 0.000 0.986 163 G CA 0.172 45.230 45.100 -0.071 0.000 0.651 163 G HN 1.141 nan 8.290 nan 0.000 0.523 164 V N 0.024 119.886 119.914 -0.087 0.000 2.547 164 V HA 0.894 5.013 4.120 -0.002 0.000 0.299 164 V C 0.042 176.125 176.094 -0.018 0.000 1.040 164 V CA -0.899 61.343 62.300 -0.098 0.000 0.913 164 V CB 1.854 33.659 31.823 -0.030 0.000 0.992 164 V HN 0.803 nan 8.190 nan 0.000 0.449 165 L N 5.783 126.988 121.223 -0.030 0.000 2.333 165 L HA 0.710 5.049 4.340 -0.002 0.000 0.280 165 L C -0.908 175.928 176.870 -0.056 0.000 1.004 165 L CA -0.428 54.396 54.840 -0.026 0.000 0.820 165 L CB 1.685 43.719 42.059 -0.041 0.000 1.247 165 L HN 0.789 nan 8.230 nan 0.000 0.416 166 N N 2.436 121.062 118.700 -0.124 0.000 2.319 166 N HA 0.560 5.299 4.740 -0.002 0.000 0.305 166 N C -1.508 173.623 175.510 -0.631 0.000 1.103 166 N CA -0.494 52.322 53.050 -0.390 0.000 0.815 166 N CB 2.205 40.368 38.487 -0.540 0.000 1.288 166 N HN 0.511 nan 8.380 nan 0.000 0.493 167 S N 0.596 115.835 115.700 -0.770 0.000 2.536 167 S HA 0.664 5.133 4.470 -0.002 0.000 0.271 167 S C -1.925 172.396 174.600 -0.466 0.000 1.134 167 S CA -0.719 57.217 58.200 -0.440 0.000 0.897 167 S CB 0.732 63.855 63.200 -0.128 0.000 1.094 167 S HN 0.421 nan 8.310 nan 0.000 0.473 168 W N 2.807 124.175 121.300 0.113 0.000 2.819 168 W HA 0.395 5.054 4.660 -0.002 0.000 0.337 168 W C 0.104 176.689 176.519 0.110 0.000 1.077 168 W CA -0.759 56.660 57.345 0.123 0.000 1.226 168 W CB 1.683 31.202 29.460 0.099 0.000 1.419 168 W HN 0.776 nan 8.180 nan 0.000 0.502 169 T N -1.227 113.510 114.554 0.305 0.000 2.918 169 T HA 0.232 4.581 4.350 -0.002 0.000 0.283 169 T C 0.100 174.963 174.700 0.271 0.000 1.001 169 T CA -0.674 61.554 62.100 0.214 0.000 1.041 169 T CB 1.699 70.640 68.868 0.121 0.000 1.028 169 T HN 0.153 nan 8.240 nan 0.000 0.511 170 D N 0.746 121.261 120.400 0.191 0.000 2.354 170 D HA 0.037 4.676 4.640 -0.002 0.000 0.238 170 D C 0.460 176.840 176.300 0.134 0.000 1.250 170 D CA -0.110 54.012 54.000 0.202 0.000 0.911 170 D CB 0.389 41.257 40.800 0.112 0.000 1.163 170 D HN 0.648 nan 8.370 nan 0.000 0.456 171 Q N 0.799 120.635 119.800 0.061 0.000 2.300 171 Q HA -0.046 4.293 4.340 -0.002 0.000 0.280 171 Q C -0.720 175.138 176.000 -0.236 0.000 1.033 171 Q CA -0.060 55.496 55.803 -0.411 0.000 0.903 171 Q CB 0.462 29.015 28.738 -0.308 0.000 1.195 171 Q HN 0.260 nan 8.270 nan 0.000 0.386 172 D N 1.717 121.952 120.400 -0.275 0.000 2.450 172 D HA -0.034 4.605 4.640 -0.002 0.000 0.247 172 D C 0.840 177.069 176.300 -0.119 0.000 1.162 172 D CA 0.555 54.464 54.000 -0.152 0.000 0.879 172 D CB 0.899 41.614 40.800 -0.141 0.000 1.163 172 D HN 0.607 nan 8.370 nan 0.000 0.472 173 S N 4.234 119.888 115.700 -0.076 0.000 2.389 173 S HA -0.317 4.153 4.470 -0.002 0.000 0.229 173 S C 1.618 176.183 174.600 -0.059 0.000 1.048 173 S CA 1.384 59.551 58.200 -0.055 0.000 1.117 173 S CB -0.435 62.743 63.200 -0.037 0.000 1.020 173 S HN 0.686 nan 8.310 nan 0.000 0.430 174 K N 1.004 121.369 120.400 -0.058 0.000 2.493 174 K HA 0.275 4.594 4.320 -0.002 0.000 0.207 174 K C -0.185 176.376 176.600 -0.065 0.000 1.033 174 K CA 0.728 56.983 56.287 -0.054 0.000 1.161 174 K CB 0.320 32.796 32.500 -0.041 0.000 0.873 174 K HN 0.360 nan 8.250 nan 0.000 0.491 175 D N -0.537 119.811 120.400 -0.087 0.000 2.267 175 D HA 0.103 4.742 4.640 -0.002 0.000 0.297 175 D C -0.343 175.876 176.300 -0.136 0.000 1.087 175 D CA 0.724 54.666 54.000 -0.097 0.000 0.864 175 D CB 0.696 41.443 40.800 -0.089 0.000 1.557 175 D HN 0.075 nan 8.370 nan 0.000 0.523 176 S N -0.256 115.342 115.700 -0.169 0.000 3.270 176 S HA -0.196 4.273 4.470 -0.002 0.000 0.293 176 S C 0.621 175.055 174.600 -0.276 0.000 1.278 176 S CA 1.189 59.249 58.200 -0.232 0.000 1.038 176 S CB -2.398 60.654 63.200 -0.246 0.000 1.218 176 S HN 0.634 nan 8.310 nan 0.000 0.659 177 T N -1.420 112.985 114.554 -0.247 0.000 2.849 177 T HA 0.729 5.078 4.350 -0.002 0.000 0.276 177 T C -0.290 174.107 174.700 -0.504 0.000 0.971 177 T CA -0.541 61.433 62.100 -0.209 0.000 0.949 177 T CB 0.824 69.631 68.868 -0.101 0.000 1.093 177 T HN 0.130 nan 8.240 nan 0.000 0.545 178 Y N -0.908 119.202 120.300 -0.318 0.000 2.562 178 Y HA 0.678 5.227 4.550 -0.001 0.000 0.343 178 Y C 0.381 175.876 175.900 -0.674 0.000 1.025 178 Y CA -0.894 56.923 58.100 -0.473 0.000 1.082 178 Y CB 2.662 40.777 38.460 -0.575 0.000 1.264 178 Y HN 0.767 nan 8.280 nan 0.000 0.478 179 S N 2.596 118.238 115.700 -0.096 0.000 2.549 179 S HA 0.697 5.166 4.470 -0.002 0.000 0.280 179 S C -1.315 173.428 174.600 0.238 0.000 1.109 179 S CA -0.813 57.406 58.200 0.030 0.000 0.905 179 S CB 1.605 64.824 63.200 0.032 0.000 1.081 179 S HN 0.650 nan 8.310 nan 0.000 0.477 180 M N 2.103 121.908 119.600 0.342 0.000 2.572 180 M HA 0.653 5.132 4.480 -0.002 0.000 0.299 180 M C -1.450 174.952 176.300 0.170 0.000 1.205 180 M CA -0.381 55.022 55.300 0.172 0.000 0.876 180 M CB 2.127 34.880 32.600 0.254 0.000 1.728 180 M HN 0.612 nan 8.290 nan 0.000 0.458 181 S N 1.545 117.265 115.700 0.034 0.000 2.557 181 S HA 0.661 5.131 4.470 -0.002 0.000 0.291 181 S C -1.590 172.996 174.600 -0.024 0.000 1.116 181 S CA -0.456 57.830 58.200 0.143 0.000 0.992 181 S CB 1.786 65.115 63.200 0.216 0.000 1.028 181 S HN 0.712 nan 8.310 nan 0.000 0.484 182 S N 3.117 118.847 115.700 0.049 0.000 2.647 182 S HA 0.683 5.152 4.470 -0.002 0.000 0.300 182 S C -1.037 173.718 174.600 0.257 0.000 1.129 182 S CA -0.352 57.943 58.200 0.157 0.000 1.029 182 S CB 1.196 64.536 63.200 0.233 0.000 1.007 182 S HN 0.721 nan 8.310 nan 0.000 0.484 183 T N 4.991 119.594 114.554 0.083 0.000 2.807 183 T HA 0.524 4.873 4.350 -0.002 0.000 0.279 183 T C -1.040 173.497 174.700 -0.271 0.000 0.993 183 T CA -0.421 61.633 62.100 -0.077 0.000 0.970 183 T CB 1.175 69.977 68.868 -0.111 0.000 0.950 183 T HN 0.542 nan 8.240 nan 0.000 0.441 184 L N 3.786 124.665 121.223 -0.574 0.000 2.305 184 L HA 0.641 4.980 4.340 -0.002 0.000 0.284 184 L C -0.424 176.196 176.870 -0.416 0.000 1.013 184 L CA 0.079 54.491 54.840 -0.713 0.000 0.819 184 L CB 1.355 42.616 42.059 -1.331 0.000 1.227 184 L HN 0.609 nan 8.230 nan 0.000 0.417 185 T N 6.248 120.638 114.554 -0.273 0.000 2.792 185 T HA 0.680 5.029 4.350 -0.002 0.000 0.280 185 T C -0.175 174.446 174.700 -0.132 0.000 0.990 185 T CA -0.389 61.596 62.100 -0.192 0.000 0.960 185 T CB 1.043 69.826 68.868 -0.142 0.000 0.939 185 T HN 0.468 nan 8.240 nan 0.000 0.439 186 L N 1.611 122.771 121.223 -0.107 0.000 2.183 186 L HA 0.701 5.040 4.340 -0.002 0.000 0.253 186 L C 0.543 177.403 176.870 -0.017 0.000 1.048 186 L CA -1.336 53.492 54.840 -0.020 0.000 0.890 186 L CB 1.940 44.039 42.059 0.066 0.000 1.476 186 L HN 0.634 nan 8.230 nan 0.000 0.455 187 T N -3.278 111.295 114.554 0.030 0.000 2.934 187 T HA 0.234 4.584 4.350 -0.002 0.000 0.283 187 T C 0.633 175.376 174.700 0.072 0.000 1.005 187 T CA -0.774 61.341 62.100 0.025 0.000 1.041 187 T CB 2.190 71.074 68.868 0.027 0.000 1.042 187 T HN 0.622 nan 8.240 nan 0.000 0.505 188 K N 0.475 120.911 120.400 0.060 0.000 2.001 188 K HA -0.161 4.158 4.320 -0.002 0.000 0.214 188 K C 0.394 177.084 176.600 0.149 0.000 1.050 188 K CA 1.540 57.902 56.287 0.125 0.000 0.934 188 K CB -0.180 32.365 32.500 0.076 0.000 0.718 188 K HN 0.613 nan 8.250 nan 0.000 0.443 189 D N 0.800 121.246 120.400 0.077 0.000 2.558 189 D HA 0.020 4.659 4.640 -0.002 0.000 0.221 189 D C 0.273 176.595 176.300 0.036 0.000 1.143 189 D CA 0.464 54.491 54.000 0.044 0.000 1.010 189 D CB 0.949 41.762 40.800 0.022 0.000 1.068 189 D HN 0.402 nan 8.370 nan 0.000 0.511 190 E N 0.701 120.935 120.200 0.057 0.000 1.555 190 E HA -0.177 4.172 4.350 -0.002 0.000 0.232 190 E C 0.809 177.492 176.600 0.138 0.000 1.063 190 E CA -0.236 56.202 56.400 0.064 0.000 1.393 190 E CB -0.396 29.367 29.700 0.105 0.000 4.318 190 E HN 0.240 nan 8.360 nan 0.000 0.821 191 Y N 2.654 123.005 120.300 0.086 0.000 2.200 191 Y HA 0.022 4.572 4.550 -0.001 0.000 0.290 191 Y C 1.749 177.742 175.900 0.155 0.000 1.137 191 Y CA 2.425 60.628 58.100 0.172 0.000 1.163 191 Y CB -0.015 38.472 38.460 0.044 0.000 0.988 191 Y HN 0.081 nan 8.280 nan 0.000 0.518 192 E N -0.023 120.133 120.200 -0.074 0.000 2.265 192 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 192 E C 1.856 178.338 176.600 -0.196 0.000 0.996 192 E CA 0.568 56.868 56.400 -0.168 0.000 0.832 192 E CB -0.098 29.576 29.700 -0.043 0.000 0.756 192 E HN 0.487 nan 8.360 nan 0.000 0.491 193 R N 0.282 120.619 120.500 -0.271 0.000 2.323 193 R HA 0.028 4.368 4.340 -0.002 0.000 0.198 193 R C 0.261 176.126 176.300 -0.724 0.000 0.988 193 R CA 0.473 56.297 56.100 -0.460 0.000 1.041 193 R CB 0.083 30.058 30.300 -0.542 0.000 0.926 193 R HN 0.214 nan 8.270 nan 0.000 0.476 194 H N -1.638 117.376 119.070 -0.092 0.000 2.942 194 H HA 0.191 4.746 4.556 -0.001 0.000 0.316 194 H C 0.197 175.391 175.328 -0.223 0.000 1.323 194 H CA -0.788 55.157 56.048 -0.172 0.000 1.144 194 H CB 1.167 30.780 29.762 -0.249 0.000 1.866 194 H HN -0.053 nan 8.280 nan 0.000 0.545 195 N N -0.653 117.936 118.700 -0.184 0.000 2.268 195 N HA -0.063 4.676 4.740 -0.002 0.000 0.256 195 N C 0.054 175.348 175.510 -0.360 0.000 1.090 195 N CA 0.208 53.144 53.050 -0.191 0.000 0.806 195 N CB -0.007 38.427 38.487 -0.088 0.000 1.644 195 N HN 0.348 nan 8.380 nan 0.000 0.544 196 S N 0.303 115.770 115.700 -0.389 0.000 2.499 196 S HA 0.455 4.924 4.470 -0.002 0.000 0.275 196 S C -1.025 173.165 174.600 -0.683 0.000 1.257 196 S CA -0.593 57.358 58.200 -0.415 0.000 1.050 196 S CB 0.018 63.079 63.200 -0.232 0.000 0.937 196 S HN 0.220 nan 8.310 nan 0.000 0.490 197 Y N 1.295 121.304 120.300 -0.486 0.000 2.335 197 Y HA 0.497 5.046 4.550 -0.002 0.000 0.338 197 Y C 0.692 176.498 175.900 -0.157 0.000 0.977 197 Y CA -0.626 57.295 58.100 -0.299 0.000 1.114 197 Y CB 2.152 40.378 38.460 -0.390 0.000 1.182 197 Y HN 0.657 nan 8.280 nan 0.000 0.463 198 T N 2.356 116.985 114.554 0.124 0.000 2.887 198 T HA 0.369 4.718 4.350 -0.002 0.000 0.288 198 T C -1.314 173.385 174.700 -0.002 0.000 1.021 198 T CA -0.621 61.512 62.100 0.054 0.000 1.000 198 T CB 1.343 70.201 68.868 -0.016 0.000 1.034 198 T HN 0.740 nan 8.240 nan 0.000 0.467 199 c N 4.835 123.328 118.600 -0.179 0.000 2.534 199 c HA 0.548 5.117 4.570 -0.002 0.000 0.309 199 c C -0.198 173.702 174.090 -0.317 0.000 1.072 199 c CA -0.622 55.388 56.329 -0.530 0.000 1.441 199 c CB -1.446 40.688 42.510 -0.627 0.000 1.906 199 c HN 1.001 nan 8.230 nan 0.000 0.429 200 E N 4.089 124.132 120.200 -0.261 0.000 2.191 200 E HA 0.771 5.120 4.350 -0.002 0.000 0.274 200 E C -0.556 175.941 176.600 -0.171 0.000 0.948 200 E CA -0.628 55.671 56.400 -0.168 0.000 0.802 200 E CB 1.831 31.468 29.700 -0.105 0.000 1.137 200 E HN 0.703 nan 8.360 nan 0.000 0.397 201 A N 2.290 125.028 122.820 -0.137 0.000 2.350 201 A HA 0.629 4.948 4.320 -0.002 0.000 0.324 201 A C -0.387 177.147 177.584 -0.084 0.000 1.118 201 A CA -0.765 51.194 52.037 -0.131 0.000 0.783 201 A CB 1.462 20.362 19.000 -0.166 0.000 1.236 201 A HN 0.696 nan 8.150 nan 0.000 0.457 202 T N 0.003 114.523 114.554 -0.057 0.000 2.829 202 T HA 0.744 5.093 4.350 -0.002 0.000 0.280 202 T C -0.609 174.110 174.700 0.030 0.000 0.999 202 T CA -0.472 61.618 62.100 -0.017 0.000 0.983 202 T CB 1.184 70.041 68.868 -0.019 0.000 0.968 202 T HN 0.799 nan 8.240 nan 0.000 0.446 203 H N 0.763 119.783 119.070 -0.084 0.000 3.037 203 H HA 0.331 4.886 4.556 -0.002 0.000 0.355 203 H C 0.526 175.830 175.328 -0.040 0.000 1.263 203 H CA -0.729 55.267 56.048 -0.086 0.000 1.129 203 H CB 2.437 32.124 29.762 -0.124 0.000 1.861 203 H HN 0.709 nan 8.280 nan 0.000 0.546 204 K N 0.423 120.572 120.400 -0.418 0.000 2.074 204 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 204 K C 1.511 178.085 176.600 -0.044 0.000 1.048 204 K CA 2.402 58.555 56.287 -0.224 0.000 0.926 204 K CB -0.180 32.135 32.500 -0.308 0.000 0.713 204 K HN 0.690 nan 8.250 nan 0.000 0.444 205 T N -1.810 112.794 114.554 0.083 0.000 2.849 205 T HA -0.091 4.258 4.350 -0.002 0.000 0.270 205 T C 1.108 175.860 174.700 0.086 0.000 1.066 205 T CA 0.952 63.134 62.100 0.137 0.000 1.130 205 T CB -0.050 68.971 68.868 0.254 0.000 0.864 205 T HN 0.087 nan 8.240 nan 0.000 0.481 206 S N 0.414 116.157 115.700 0.071 0.000 2.557 206 S HA 0.449 4.918 4.470 -0.002 0.000 0.291 206 S C 0.992 175.606 174.600 0.022 0.000 1.116 206 S CA -0.347 57.878 58.200 0.042 0.000 0.992 206 S CB 1.738 64.961 63.200 0.038 0.000 1.028 206 S HN 0.387 nan 8.310 nan 0.000 0.484 207 T N 1.170 115.732 114.554 0.013 0.000 3.035 207 T HA 0.088 4.437 4.350 -0.002 0.000 0.268 207 T C 0.786 175.487 174.700 0.001 0.000 1.109 207 T CA 0.444 62.546 62.100 0.005 0.000 1.119 207 T CB -0.447 68.423 68.868 0.004 0.000 0.900 207 T HN 0.627 nan 8.240 nan 0.000 0.503 208 S N 1.709 117.410 115.700 0.003 0.000 2.525 208 S HA 0.583 5.052 4.470 -0.002 0.000 0.290 208 S C -3.038 171.558 174.600 -0.007 0.000 1.152 208 S CA -1.943 56.255 58.200 -0.003 0.000 1.072 208 S CB 1.245 64.444 63.200 -0.002 0.000 1.027 208 S HN -0.014 nan 8.310 nan 0.000 0.500 209 P HA 0.163 nan 4.420 nan 0.000 0.266 209 P C -0.880 176.402 177.300 -0.030 0.000 1.195 209 P CA -0.180 62.904 63.100 -0.026 0.000 0.768 209 P CB 0.127 31.807 31.700 -0.033 0.000 0.838 210 I N 3.555 124.100 120.570 -0.042 0.000 2.308 210 I HA 0.048 4.217 4.170 -0.002 0.000 0.293 210 I C -0.077 176.005 176.117 -0.059 0.000 1.078 210 I CA 0.239 61.512 61.300 -0.045 0.000 1.292 210 I CB 0.302 38.268 38.000 -0.057 0.000 1.423 210 I HN 0.014 nan 8.210 nan 0.000 0.493 211 V N 7.396 127.283 119.914 -0.045 0.000 2.328 211 V HA 0.409 4.528 4.120 -0.002 0.000 0.278 211 V C 0.324 176.397 176.094 -0.035 0.000 1.021 211 V CA -0.780 61.490 62.300 -0.050 0.000 0.838 211 V CB 1.012 32.813 31.823 -0.037 0.000 0.999 211 V HN 0.463 nan 8.190 nan 0.000 0.447 212 K N 2.415 122.790 120.400 -0.042 0.000 2.156 212 K HA 0.805 5.124 4.320 -0.002 0.000 0.254 212 K C -0.348 176.279 176.600 0.045 0.000 0.950 212 K CA -0.200 56.087 56.287 -0.000 0.000 0.849 212 K CB 2.075 34.570 32.500 -0.008 0.000 1.100 212 K HN 0.677 nan 8.250 nan 0.000 0.434 213 S N 1.330 117.094 115.700 0.107 0.000 2.625 213 S HA 0.816 5.285 4.470 -0.002 0.000 0.271 213 S C -1.731 173.035 174.600 0.277 0.000 1.161 213 S CA -0.687 57.592 58.200 0.133 0.000 0.820 213 S CB 0.669 63.892 63.200 0.039 0.000 1.137 213 S HN 0.477 nan 8.310 nan 0.000 0.470 214 F N 0.318 120.336 119.950 0.113 0.000 3.052 214 F HA 0.711 5.238 4.527 -0.001 0.000 0.323 214 F C -0.985 174.897 175.800 0.136 0.000 1.178 214 F CA -0.971 57.096 58.000 0.111 0.000 0.892 214 F CB 0.620 39.692 39.000 0.120 0.000 1.416 214 F HN 0.612 nan 8.300 nan 0.000 0.488 215 N N 0.000 118.876 118.700 0.294 0.000 1.763 215 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 215 N CA 0.000 53.130 53.050 0.133 0.000 0.885 215 N CB 0.000 38.534 38.487 0.078 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667