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 2mpa_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQTPLS LPVSLGDKAS IScRSSQALV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV FFcSQSTHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 0.484 121.050 120.570 -0.006 0.000 2.505 2 I HA 0.312 4.469 4.170 -0.022 0.000 0.287 2 I C -0.584 175.548 176.117 0.025 0.000 1.104 2 I CA -0.015 61.290 61.300 0.008 0.000 1.387 2 I CB 0.423 38.455 38.000 0.052 0.000 1.404 2 I HN 0.075 nan 8.210 nan 0.000 0.528 3 V N 8.271 128.201 119.914 0.025 0.000 2.614 3 V HA 0.275 4.382 4.120 -0.022 0.000 0.291 3 V C 0.627 176.746 176.094 0.042 0.000 1.049 3 V CA -0.279 62.042 62.300 0.034 0.000 1.038 3 V CB 0.905 32.748 31.823 0.033 0.000 0.980 3 V HN 0.723 nan 8.190 nan 0.000 0.481 4 M N 3.792 123.419 119.600 0.046 0.000 2.227 4 M HA 0.424 4.891 4.480 -0.022 0.000 0.335 4 M C -0.337 176.003 176.300 0.067 0.000 1.053 4 M CA -0.192 55.136 55.300 0.046 0.000 0.973 4 M CB 1.315 33.928 32.600 0.022 0.000 1.623 4 M HN 0.572 nan 8.290 nan 0.000 0.434 5 T N 3.708 118.305 114.554 0.071 0.000 2.809 5 T HA 0.503 4.840 4.350 -0.022 0.000 0.284 5 T C -0.152 174.605 174.700 0.094 0.000 0.992 5 T CA -0.643 61.504 62.100 0.079 0.000 0.957 5 T CB 1.531 70.439 68.868 0.067 0.000 0.942 5 T HN 0.503 nan 8.240 nan 0.000 0.439 6 Q N 1.419 121.285 119.800 0.110 0.000 2.235 6 Q HA 0.735 5.062 4.340 -0.022 0.000 0.256 6 Q C -0.286 175.785 176.000 0.118 0.000 0.951 6 Q CA -0.887 54.999 55.803 0.139 0.000 0.890 6 Q CB 2.113 30.951 28.738 0.167 0.000 1.279 6 Q HN 0.595 nan 8.270 nan 0.000 0.444 7 T N 1.403 116.033 114.554 0.126 0.000 3.041 7 T HA 0.449 4.785 4.350 -0.022 0.000 0.321 7 T C -2.746 172.001 174.700 0.079 0.000 1.184 7 T CA -1.581 60.572 62.100 0.088 0.000 1.050 7 T CB 1.613 70.523 68.868 0.070 0.000 1.159 7 T HN 0.362 nan 8.240 nan 0.000 0.469 8 P HA 0.334 nan 4.420 nan 0.000 0.277 8 P C 0.736 178.068 177.300 0.052 0.000 1.271 8 P CA -0.585 62.541 63.100 0.044 0.000 0.795 8 P CB 1.204 32.919 31.700 0.027 0.000 1.101 9 L N -1.227 120.023 121.223 0.045 0.000 2.307 9 L HA 0.100 4.427 4.340 -0.022 0.000 0.211 9 L C 1.511 178.405 176.870 0.040 0.000 1.099 9 L CA 0.992 55.860 54.840 0.046 0.000 0.816 9 L CB -0.178 41.906 42.059 0.042 0.000 0.952 9 L HN 0.379 nan 8.230 nan 0.000 0.455 10 S N -0.050 115.671 115.700 0.035 0.000 2.538 10 S HA 0.570 5.027 4.470 -0.022 0.000 0.288 10 S C -1.170 173.448 174.600 0.031 0.000 1.108 10 S CA -0.496 57.726 58.200 0.037 0.000 0.971 10 S CB 1.809 65.028 63.200 0.032 0.000 1.041 10 S HN 0.021 nan 8.310 nan 0.000 0.483 11 L N 6.826 128.069 121.223 0.034 0.000 2.454 11 L HA 0.567 4.894 4.340 -0.022 0.000 0.258 11 L C -2.489 174.399 176.870 0.029 0.000 1.025 11 L CA -1.750 53.100 54.840 0.016 0.000 0.901 11 L CB 1.802 43.849 42.059 -0.020 0.000 1.210 11 L HN 0.415 nan 8.230 nan 0.000 0.457 12 P HA 0.262 nan 4.420 nan 0.000 0.276 12 P C -1.057 176.264 177.300 0.035 0.000 1.243 12 P CA 0.064 63.196 63.100 0.053 0.000 0.768 12 P CB 1.731 33.464 31.700 0.055 0.000 0.856 13 V N 2.296 122.233 119.914 0.037 0.000 3.147 13 V HA 0.407 4.514 4.120 -0.022 0.000 0.306 13 V C -0.035 176.068 176.094 0.016 0.000 1.209 13 V CA -0.667 61.642 62.300 0.014 0.000 1.023 13 V CB 2.311 34.130 31.823 -0.008 0.000 1.059 13 V HN 0.476 nan 8.190 nan 0.000 0.435 14 S N 2.461 118.161 115.700 0.001 0.000 2.537 14 S HA 0.656 5.113 4.470 -0.022 0.000 0.301 14 S C -0.615 173.971 174.600 -0.024 0.000 1.092 14 S CA -0.645 57.550 58.200 -0.009 0.000 1.048 14 S CB 1.357 64.556 63.200 -0.000 0.000 1.053 14 S HN 0.509 nan 8.310 nan 0.000 0.501 15 L N 2.459 123.661 121.223 -0.035 0.000 2.559 15 L HA 0.140 4.467 4.340 -0.022 0.000 0.282 15 L C 1.708 178.556 176.870 -0.037 0.000 1.232 15 L CA 1.621 56.438 54.840 -0.038 0.000 0.885 15 L CB -1.296 40.737 42.059 -0.043 0.000 1.131 15 L HN 1.163 nan 8.230 nan 0.000 0.498 16 G N 2.691 111.464 108.800 -0.044 0.000 2.317 16 G HA2 -0.251 3.695 3.960 -0.022 0.000 0.227 16 G HA3 -0.251 3.695 3.960 -0.022 0.000 0.227 16 G C 0.331 175.201 174.900 -0.051 0.000 1.042 16 G CA 0.210 45.282 45.100 -0.047 0.000 0.623 16 G HN 0.573 nan 8.290 nan 0.000 0.509 17 D N 0.813 121.186 120.400 -0.045 0.000 2.335 17 D HA 0.497 5.124 4.640 -0.022 0.000 0.236 17 D C 0.678 176.939 176.300 -0.065 0.000 1.297 17 D CA 0.587 54.559 54.000 -0.046 0.000 0.906 17 D CB 0.430 41.209 40.800 -0.035 0.000 1.164 17 D HN 0.455 nan 8.370 nan 0.000 0.469 18 K N -0.423 119.938 120.400 -0.065 0.000 2.156 18 K HA 0.753 5.060 4.320 -0.022 0.000 0.250 18 K C -1.402 175.146 176.600 -0.086 0.000 0.955 18 K CA -0.757 55.480 56.287 -0.083 0.000 0.855 18 K CB 1.474 33.931 32.500 -0.072 0.000 1.101 18 K HN 0.443 nan 8.250 nan 0.000 0.434 19 A N 1.168 123.921 122.820 -0.113 0.000 2.527 19 A HA 0.739 5.046 4.320 -0.022 0.000 0.293 19 A C -1.377 176.122 177.584 -0.143 0.000 1.117 19 A CA -0.663 51.299 52.037 -0.124 0.000 0.723 19 A CB 2.034 20.941 19.000 -0.155 0.000 1.313 19 A HN 0.542 nan 8.150 nan 0.000 0.411 20 S N -0.142 115.476 115.700 -0.136 0.000 2.566 20 S HA 0.601 5.058 4.470 -0.022 0.000 0.273 20 S C -1.204 173.326 174.600 -0.116 0.000 1.157 20 S CA -0.285 57.835 58.200 -0.133 0.000 0.938 20 S CB 0.949 64.103 63.200 -0.077 0.000 1.087 20 S HN 0.545 nan 8.310 nan 0.000 0.474 21 I N 2.058 122.542 120.570 -0.142 0.000 2.465 21 I HA 0.484 4.640 4.170 -0.022 0.000 0.291 21 I C -0.034 176.181 176.117 0.163 0.000 1.014 21 I CA -0.540 60.752 61.300 -0.014 0.000 1.093 21 I CB 2.083 40.052 38.000 -0.053 0.000 1.267 21 I HN 0.498 nan 8.210 nan 0.000 0.431 22 S N 5.134 120.964 115.700 0.217 0.000 2.489 22 S HA 0.514 4.971 4.470 -0.022 0.000 0.291 22 S C -0.934 173.860 174.600 0.324 0.000 1.151 22 S CA -0.417 57.936 58.200 0.254 0.000 1.082 22 S CB 1.173 64.455 63.200 0.137 0.000 1.019 22 S HN 0.760 nan 8.310 nan 0.000 0.492 23 c N 6.486 125.297 118.600 0.352 0.000 2.396 23 c HA 0.741 5.298 4.570 -0.022 0.000 0.321 23 c C -0.701 173.516 174.090 0.212 0.000 1.233 23 c CA -0.565 55.895 56.329 0.219 0.000 1.440 23 c CB 0.122 42.632 42.510 -0.000 0.000 2.110 23 c HN 1.043 nan 8.230 nan 0.000 0.473 24 R N 3.478 124.064 120.500 0.142 0.000 2.750 24 R HA 0.700 5.027 4.340 -0.022 0.000 0.281 24 R C -0.743 175.625 176.300 0.113 0.000 0.972 24 R CA -0.272 55.903 56.100 0.124 0.000 0.912 24 R CB 2.400 32.742 30.300 0.070 0.000 1.187 24 R HN 0.857 nan 8.270 nan 0.000 0.464 25 S N -0.599 115.178 115.700 0.127 0.000 2.532 25 S HA 0.166 4.623 4.470 -0.022 0.000 0.301 25 S C 0.952 175.598 174.600 0.076 0.000 1.083 25 S CA -0.708 57.555 58.200 0.105 0.000 1.025 25 S CB 1.898 65.184 63.200 0.144 0.000 1.056 25 S HN 0.677 nan 8.310 nan 0.000 0.494 26 S N 0.689 116.422 115.700 0.055 0.000 2.419 26 S HA -0.079 4.377 4.470 -0.022 0.000 0.233 26 S C 0.662 175.281 174.600 0.032 0.000 1.016 26 S CA 0.720 58.940 58.200 0.034 0.000 0.974 26 S CB -0.831 62.380 63.200 0.019 0.000 0.786 26 S HN 0.983 nan 8.310 nan 0.000 0.492 27 Q N -0.305 119.528 119.800 0.055 0.000 2.501 27 Q HA 0.768 5.095 4.340 -0.022 0.000 0.288 27 Q C -0.892 175.193 176.000 0.143 0.000 1.051 27 Q CA -1.115 54.724 55.803 0.060 0.000 0.788 27 Q CB 1.609 30.341 28.738 -0.011 0.000 1.469 27 Q HN 0.139 nan 8.270 nan 0.000 0.416 28 A N 1.315 124.221 122.820 0.142 0.000 2.586 28 A HA 0.163 4.470 4.320 -0.022 0.000 0.231 28 A C 0.232 177.977 177.584 0.267 0.000 1.055 28 A CA 0.157 52.300 52.037 0.178 0.000 0.756 28 A CB -0.196 18.883 19.000 0.132 0.000 0.988 28 A HN 0.696 nan 8.150 nan 0.000 0.509 29 L N 2.473 123.814 121.223 0.197 0.000 3.066 29 L HA 0.161 4.488 4.340 -0.022 0.000 0.265 29 L C -0.595 176.293 176.870 0.029 0.000 1.232 29 L CA -0.221 54.658 54.840 0.066 0.000 1.031 29 L CB 0.265 42.346 42.059 0.035 0.000 1.379 29 L HN 0.421 nan 8.230 nan 0.000 0.563 30 V N 0.693 120.655 119.914 0.080 0.000 2.353 30 V HA 0.141 4.248 4.120 -0.022 0.000 0.264 30 V C 0.506 176.663 176.094 0.105 0.000 1.049 30 V CA -0.513 61.833 62.300 0.078 0.000 0.896 30 V CB 0.380 32.249 31.823 0.077 0.000 1.025 30 V HN 0.256 nan 8.190 nan 0.000 0.475 31 H N 3.976 123.061 119.070 0.025 0.000 2.757 31 H HA 0.051 4.594 4.556 -0.022 0.000 0.370 31 H C 1.515 176.886 175.328 0.070 0.000 1.172 31 H CA 0.681 56.771 56.048 0.070 0.000 1.426 31 H CB 1.533 31.428 29.762 0.222 0.000 1.438 31 H HN 0.696 nan 8.280 nan 0.000 0.612 32 S N 2.503 118.228 115.700 0.042 0.000 2.442 32 S HA -0.222 4.235 4.470 -0.022 0.000 0.236 32 S C 1.397 176.173 174.600 0.293 0.000 1.007 32 S CA 1.009 59.285 58.200 0.127 0.000 0.965 32 S CB -0.273 62.917 63.200 -0.017 0.000 0.773 32 S HN 0.809 nan 8.310 nan 0.000 0.504 33 N N 1.718 120.793 118.700 0.625 0.000 2.512 33 N HA 0.180 4.907 4.740 -0.022 0.000 0.183 33 N C 1.337 176.927 175.510 0.133 0.000 1.073 33 N CA 1.120 54.322 53.050 0.254 0.000 0.911 33 N CB -0.754 37.776 38.487 0.072 0.000 0.964 33 N HN 0.636 nan 8.380 nan 0.000 0.447 34 G N -1.265 107.623 108.800 0.147 0.000 2.253 34 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.209 34 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.209 34 G C -0.203 174.689 174.900 -0.014 0.000 0.997 34 G CA -0.122 45.012 45.100 0.057 0.000 0.640 34 G HN 0.444 nan 8.290 nan 0.000 0.496 35 N N 0.571 119.215 118.700 -0.094 0.000 2.458 35 N HA 0.567 5.294 4.740 -0.022 0.000 0.271 35 N C -0.705 174.596 175.510 -0.349 0.000 1.210 35 N CA 0.414 53.278 53.050 -0.311 0.000 0.978 35 N CB 1.054 39.165 38.487 -0.626 0.000 1.206 35 N HN 0.099 nan 8.380 nan 0.000 0.536 36 T N 1.588 115.892 114.554 -0.417 0.000 2.864 36 T HA 0.263 4.600 4.350 -0.022 0.000 0.310 36 T C -0.557 173.890 174.700 -0.423 0.000 1.040 36 T CA -0.352 61.580 62.100 -0.279 0.000 0.977 36 T CB -0.220 68.589 68.868 -0.097 0.000 0.976 36 T HN 0.255 nan 8.240 nan 0.000 0.459 37 Y N 3.342 123.525 120.300 -0.195 0.000 2.667 37 Y HA 0.456 4.992 4.550 -0.022 0.000 0.340 37 Y C 0.094 175.523 175.900 -0.785 0.000 1.303 37 Y CA -0.955 56.959 58.100 -0.310 0.000 1.769 37 Y CB -0.121 38.288 38.460 -0.086 0.000 1.804 37 Y HN 0.463 nan 8.280 nan 0.000 0.451 38 L N 3.284 124.012 121.223 -0.824 0.000 2.322 38 L HA 0.588 4.915 4.340 -0.022 0.000 0.281 38 L C -0.895 175.400 176.870 -0.958 0.000 1.014 38 L CA -0.266 53.999 54.840 -0.959 0.000 0.815 38 L CB 0.650 42.020 42.059 -1.148 0.000 1.247 38 L HN 0.335 nan 8.230 nan 0.000 0.421 39 H N 2.326 121.207 119.070 -0.314 0.000 2.907 39 H HA 0.445 4.987 4.556 -0.022 0.000 0.361 39 H C -1.725 173.406 175.328 -0.329 0.000 1.194 39 H CA -0.687 55.222 56.048 -0.233 0.000 1.152 39 H CB 1.276 30.903 29.762 -0.224 0.000 1.867 39 H HN 0.613 nan 8.280 nan 0.000 0.561 40 W N 0.783 122.038 121.300 -0.075 0.000 2.739 40 W HA 0.460 5.107 4.660 -0.022 0.000 0.331 40 W C -1.052 175.377 176.519 -0.150 0.000 1.049 40 W CA -0.462 56.890 57.345 0.012 0.000 1.234 40 W CB 1.144 30.642 29.460 0.064 0.000 1.404 40 W HN 0.373 nan 8.180 nan 0.000 0.477 41 Y N 2.230 122.786 120.300 0.427 0.000 2.587 41 Y HA 0.738 5.274 4.550 -0.023 0.000 0.337 41 Y C -0.397 175.621 175.900 0.196 0.000 1.065 41 Y CA -1.429 56.834 58.100 0.272 0.000 1.126 41 Y CB 1.917 40.547 38.460 0.283 0.000 1.279 41 Y HN 0.218 nan 8.280 nan 0.000 0.489 42 L N 2.025 123.357 121.223 0.181 0.000 2.410 42 L HA 0.516 4.843 4.340 -0.022 0.000 0.270 42 L C -1.483 175.374 176.870 -0.023 0.000 0.983 42 L CA -0.530 54.203 54.840 -0.180 0.000 0.822 42 L CB 1.928 43.721 42.059 -0.443 0.000 1.285 42 L HN 0.699 nan 8.230 nan 0.000 0.409 43 Q N 4.883 124.669 119.800 -0.023 0.000 2.320 43 Q HA 0.338 4.665 4.340 -0.022 0.000 0.268 43 Q C -1.154 174.840 176.000 -0.010 0.000 1.023 43 Q CA -0.898 54.935 55.803 0.050 0.000 0.744 43 Q CB 1.567 30.429 28.738 0.206 0.000 1.246 43 Q HN 0.473 nan 8.270 nan 0.000 0.462 44 K N 3.855 124.244 120.400 -0.017 0.000 2.202 44 K HA 0.312 4.618 4.320 -0.022 0.000 0.264 44 K C -2.335 174.270 176.600 0.009 0.000 1.010 44 K CA -1.698 54.581 56.287 -0.014 0.000 0.940 44 K CB 0.404 32.898 32.500 -0.010 0.000 0.983 44 K HN 0.530 nan 8.250 nan 0.000 0.475 45 P HA 0.002 nan 4.420 nan 0.000 0.266 45 P C 0.477 177.789 177.300 0.019 0.000 1.215 45 P CA 0.447 63.563 63.100 0.026 0.000 0.763 45 P CB 0.442 32.162 31.700 0.034 0.000 0.806 46 G N 2.336 111.146 108.800 0.017 0.000 2.176 46 G HA2 -0.178 3.769 3.960 -0.022 0.000 0.232 46 G HA3 -0.178 3.769 3.960 -0.022 0.000 0.232 46 G C -0.010 174.891 174.900 0.001 0.000 0.986 46 G CA -0.245 44.861 45.100 0.009 0.000 0.643 46 G HN 0.602 nan 8.290 nan 0.000 0.522 47 Q N -0.085 119.715 119.800 0.000 0.000 2.552 47 Q HA 0.674 5.001 4.340 -0.022 0.000 0.289 47 Q C 0.221 176.211 176.000 -0.017 0.000 1.097 47 Q CA -0.281 55.518 55.803 -0.006 0.000 0.812 47 Q CB 1.789 30.528 28.738 0.001 0.000 1.460 47 Q HN 0.553 nan 8.270 nan 0.000 0.452 48 S N -0.063 115.622 115.700 -0.026 0.000 2.617 48 S HA 0.478 4.935 4.470 -0.022 0.000 0.269 48 S C -2.454 172.125 174.600 -0.035 0.000 1.292 48 S CA -1.166 57.001 58.200 -0.054 0.000 1.010 48 S CB 0.414 63.578 63.200 -0.059 0.000 0.944 48 S HN 0.245 nan 8.310 nan 0.000 0.536 49 P HA 0.159 nan 4.420 nan 0.000 0.267 49 P C -0.810 176.547 177.300 0.096 0.000 1.200 49 P CA -0.185 62.911 63.100 -0.007 0.000 0.772 49 P CB 0.256 31.822 31.700 -0.223 0.000 0.855 50 K N 2.494 123.012 120.400 0.196 0.000 2.345 50 K HA 0.501 4.807 4.320 -0.022 0.000 0.255 50 K C -0.971 175.757 176.600 0.215 0.000 0.934 50 K CA -1.142 55.252 56.287 0.179 0.000 0.801 50 K CB 1.339 33.893 32.500 0.090 0.000 1.137 50 K HN 0.165 nan 8.250 nan 0.000 0.424 51 L N 4.026 125.292 121.223 0.072 0.000 2.416 51 L HA 0.109 4.435 4.340 -0.022 0.000 0.272 51 L C 0.158 176.965 176.870 -0.105 0.000 1.161 51 L CA 0.281 54.956 54.840 -0.276 0.000 0.845 51 L CB 0.312 41.978 42.059 -0.654 0.000 1.119 51 L HN 0.920 nan 8.230 nan 0.000 0.464 52 L N 4.741 125.894 121.223 -0.116 0.000 2.588 52 L HA 0.383 4.710 4.340 -0.022 0.000 0.194 52 L C -0.006 176.903 176.870 0.065 0.000 1.070 52 L CA -0.002 54.812 54.840 -0.043 0.000 0.852 52 L CB 0.164 42.108 42.059 -0.191 0.000 1.199 52 L HN 0.421 nan 8.230 nan 0.000 0.486 53 I N 0.119 120.733 120.570 0.072 0.000 2.534 53 I HA 0.252 4.409 4.170 -0.022 0.000 0.288 53 I C -1.320 174.903 176.117 0.178 0.000 1.077 53 I CA -0.858 60.517 61.300 0.126 0.000 1.051 53 I CB 2.143 40.224 38.000 0.136 0.000 1.234 53 I HN -0.018 nan 8.210 nan 0.000 0.425 54 Y N 3.125 123.487 120.300 0.103 0.000 2.528 54 Y HA 0.562 5.098 4.550 -0.023 0.000 0.335 54 Y C 0.237 176.282 175.900 0.242 0.000 1.093 54 Y CA -1.945 56.294 58.100 0.232 0.000 1.134 54 Y CB 0.767 39.198 38.460 -0.048 0.000 1.253 54 Y HN 0.468 nan 8.280 nan 0.000 0.478 55 K N 2.189 122.828 120.400 0.399 0.000 3.451 55 K HA -0.246 4.061 4.320 -0.022 0.000 0.273 55 K C 0.686 177.223 176.600 -0.106 0.000 0.944 55 K CA 0.867 57.158 56.287 0.008 0.000 0.734 55 K CB -1.147 31.358 32.500 0.008 0.000 1.437 55 K HN 1.369 nan 8.250 nan 0.000 0.454 56 V N -1.702 118.140 119.914 -0.119 0.000 0.474 56 V HA -0.446 3.661 4.120 -0.022 0.000 0.092 56 V C 0.923 177.054 176.094 0.062 0.000 2.443 56 V CA 3.240 65.524 62.300 -0.026 0.000 3.665 56 V CB -1.101 30.730 31.823 0.013 0.000 0.947 56 V HN 1.016 nan 8.190 nan 0.000 0.992 57 S N -0.492 115.193 115.700 -0.025 0.000 2.780 57 S HA 0.431 4.888 4.470 -0.022 0.000 0.248 57 S C 0.111 174.643 174.600 -0.113 0.000 1.036 57 S CA 0.155 58.337 58.200 -0.029 0.000 1.061 57 S CB -0.142 63.053 63.200 -0.009 0.000 1.037 57 S HN 0.811 nan 8.310 nan 0.000 0.584 58 N N 2.786 121.318 118.700 -0.281 0.000 2.422 58 N HA 0.247 4.973 4.740 -0.022 0.000 0.266 58 N C -0.651 174.672 175.510 -0.312 0.000 1.007 58 N CA -0.239 52.532 53.050 -0.464 0.000 0.941 58 N CB 1.429 39.231 38.487 -1.142 0.000 1.115 58 N HN 0.359 nan 8.380 nan 0.000 0.492 59 R N 2.066 122.526 120.500 -0.067 0.000 2.389 59 R HA 0.147 4.474 4.340 -0.022 0.000 0.295 59 R C -0.342 176.119 176.300 0.267 0.000 1.075 59 R CA -0.362 55.795 56.100 0.096 0.000 1.005 59 R CB 0.375 30.732 30.300 0.095 0.000 0.987 59 R HN 0.325 nan 8.270 nan 0.000 0.452 60 F N 2.658 122.713 119.950 0.175 0.000 2.406 60 F HA 0.106 4.619 4.527 -0.024 0.000 0.327 60 F C 0.259 176.129 175.800 0.116 0.000 1.153 60 F CA -0.331 57.801 58.000 0.219 0.000 1.218 60 F CB 0.902 39.987 39.000 0.141 0.000 1.215 60 F HN 0.629 nan 8.300 nan 0.000 0.570 61 S N 2.576 117.935 115.700 -0.568 0.000 2.626 61 S HA 0.316 4.773 4.470 -0.022 0.000 0.303 61 S C 0.971 175.431 174.600 -0.232 0.000 1.256 61 S CA 0.025 57.969 58.200 -0.427 0.000 1.069 61 S CB -0.193 62.645 63.200 -0.604 0.000 0.807 61 S HN 1.926 nan 8.310 nan 0.000 0.500 62 G N 1.487 110.236 108.800 -0.085 0.000 2.159 62 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.256 62 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.256 62 G C 0.037 174.970 174.900 0.055 0.000 0.977 62 G CA -0.056 45.035 45.100 -0.014 0.000 0.652 62 G HN 1.214 nan 8.290 nan 0.000 0.531 63 V N 1.838 121.805 119.914 0.088 0.000 2.465 63 V HA 0.434 4.541 4.120 -0.022 0.000 0.279 63 V C -1.241 174.975 176.094 0.203 0.000 1.045 63 V CA -1.450 60.941 62.300 0.152 0.000 0.938 63 V CB 1.414 33.322 31.823 0.142 0.000 0.986 63 V HN 0.122 nan 8.190 nan 0.000 0.467 64 P HA 0.032 nan 4.420 nan 0.000 0.267 64 P C 0.533 177.957 177.300 0.208 0.000 1.200 64 P CA -0.107 63.126 63.100 0.222 0.000 0.772 64 P CB 0.433 32.258 31.700 0.210 0.000 0.855 65 D N 3.044 123.493 120.400 0.082 0.000 2.350 65 D HA -0.152 4.474 4.640 -0.022 0.000 0.216 65 D C 1.065 177.357 176.300 -0.013 0.000 0.968 65 D CA 0.810 54.838 54.000 0.047 0.000 0.894 65 D CB -0.210 40.599 40.800 0.014 0.000 0.909 65 D HN 0.365 nan 8.370 nan 0.000 0.520 66 R N -0.467 119.964 120.500 -0.116 0.000 2.193 66 R HA -0.007 4.320 4.340 -0.022 0.000 0.229 66 R C 0.147 176.238 176.300 -0.347 0.000 1.110 66 R CA 0.475 56.400 56.100 -0.290 0.000 0.988 66 R CB -0.216 29.791 30.300 -0.489 0.000 0.871 66 R HN 0.166 nan 8.270 nan 0.000 0.458 67 F N 0.096 120.035 119.950 -0.018 0.000 2.408 67 F HA 0.278 4.790 4.527 -0.025 0.000 0.344 67 F C 0.373 176.141 175.800 -0.054 0.000 1.112 67 F CA -0.353 57.624 58.000 -0.040 0.000 1.096 67 F CB 1.703 40.704 39.000 0.002 0.000 1.129 67 F HN -0.261 nan 8.300 nan 0.000 0.486 68 S N 0.704 116.460 115.700 0.092 0.000 2.595 68 S HA 0.885 5.342 4.470 -0.022 0.000 0.281 68 S C -0.426 174.154 174.600 -0.034 0.000 1.117 68 S CA -1.014 57.200 58.200 0.022 0.000 0.873 68 S CB 2.144 65.340 63.200 -0.007 0.000 1.108 68 S HN 0.883 nan 8.310 nan 0.000 0.477 69 G N 0.490 109.289 108.800 -0.002 0.000 2.662 69 G HA2 0.654 4.601 3.960 -0.022 0.000 0.302 69 G HA3 0.654 4.601 3.960 -0.022 0.000 0.302 69 G C -1.231 173.726 174.900 0.095 0.000 1.389 69 G CA -0.460 44.662 45.100 0.036 0.000 0.998 69 G HN 0.605 nan 8.290 nan 0.000 0.502 70 S N -1.133 114.664 115.700 0.163 0.000 2.618 70 S HA 0.996 5.453 4.470 -0.022 0.000 0.277 70 S C -0.038 174.742 174.600 0.300 0.000 1.138 70 S CA -0.101 58.199 58.200 0.167 0.000 0.844 70 S CB 2.190 65.443 63.200 0.088 0.000 1.127 70 S HN 2.039 nan 8.310 nan 0.000 0.474 71 G N 0.250 109.186 108.800 0.226 0.000 2.350 71 G HA2 0.446 4.393 3.960 -0.022 0.000 0.304 71 G HA3 0.446 4.393 3.960 -0.022 0.000 0.304 71 G C -1.472 173.421 174.900 -0.013 0.000 1.421 71 G CA -0.084 45.084 45.100 0.114 0.000 0.934 71 G HN 0.990 nan 8.290 nan 0.000 0.632 72 S N -0.980 114.437 115.700 -0.472 0.000 2.548 72 S HA 0.706 5.162 4.470 -0.022 0.000 0.278 72 S C 1.114 175.496 174.600 -0.363 0.000 1.150 72 S CA 1.175 59.248 58.200 -0.212 0.000 0.907 72 S CB 0.985 64.123 63.200 -0.103 0.000 1.108 72 S HN 2.876 nan 8.310 nan 0.000 0.459 73 G N 3.766 112.524 108.800 -0.070 0.000 4.011 73 G HA2 -0.351 3.595 3.960 -0.022 0.000 0.348 73 G HA3 -0.351 3.595 3.960 -0.022 0.000 0.348 73 G C 0.915 175.806 174.900 -0.015 0.000 1.310 73 G CA 1.468 46.558 45.100 -0.017 0.000 1.056 73 G HN 1.289 nan 8.290 nan 0.000 0.728 74 T N 0.136 114.566 114.554 -0.206 0.000 2.975 74 T HA 0.345 4.682 4.350 -0.022 0.000 0.261 74 T C -0.043 174.468 174.700 -0.314 0.000 0.984 74 T CA 0.737 62.771 62.100 -0.110 0.000 0.911 74 T CB 0.516 69.366 68.868 -0.031 0.000 1.127 74 T HN 0.519 nan 8.240 nan 0.000 0.514 75 D N 0.856 120.866 120.400 -0.651 0.000 2.349 75 D HA 0.511 5.138 4.640 -0.022 0.000 0.232 75 D C -1.307 174.493 176.300 -0.834 0.000 1.071 75 D CA -0.413 53.285 54.000 -0.504 0.000 0.832 75 D CB 0.444 41.084 40.800 -0.267 0.000 1.086 75 D HN -0.021 nan 8.370 nan 0.000 0.504 76 F N 1.210 121.217 119.950 0.095 0.000 2.576 76 F HA 0.537 5.051 4.527 -0.022 0.000 0.313 76 F C 0.239 176.210 175.800 0.285 0.000 1.078 76 F CA -0.744 57.358 58.000 0.170 0.000 0.921 76 F CB 2.564 41.655 39.000 0.151 0.000 1.232 76 F HN 0.011 nan 8.300 nan 0.000 0.459 77 T N 3.179 118.017 114.554 0.474 0.000 2.886 77 T HA 0.590 4.927 4.350 -0.022 0.000 0.292 77 T C -1.611 173.143 174.700 0.091 0.000 1.012 77 T CA -0.484 61.792 62.100 0.294 0.000 0.982 77 T CB 1.860 70.794 68.868 0.110 0.000 1.018 77 T HN 0.431 nan 8.240 nan 0.000 0.451 78 L N 2.890 123.898 121.223 -0.359 0.000 2.329 78 L HA 0.741 5.068 4.340 -0.022 0.000 0.279 78 L C -0.487 176.118 176.870 -0.442 0.000 1.014 78 L CA -0.369 53.943 54.840 -0.879 0.000 0.814 78 L CB 1.219 42.029 42.059 -2.080 0.000 1.257 78 L HN 0.561 nan 8.230 nan 0.000 0.424 79 K N 5.524 125.757 120.400 -0.279 0.000 2.397 79 K HA 0.557 4.864 4.320 -0.022 0.000 0.253 79 K C -1.586 174.936 176.600 -0.130 0.000 0.932 79 K CA -0.545 55.637 56.287 -0.176 0.000 0.795 79 K CB 1.306 33.738 32.500 -0.114 0.000 1.159 79 K HN 0.695 nan 8.250 nan 0.000 0.424 80 I N 4.534 125.002 120.570 -0.171 0.000 2.388 80 I HA 0.047 4.204 4.170 -0.022 0.000 0.281 80 I C 1.324 177.312 176.117 -0.216 0.000 1.046 80 I CA -0.456 60.698 61.300 -0.244 0.000 1.187 80 I CB 1.536 39.397 38.000 -0.232 0.000 1.351 80 I HN 0.778 nan 8.210 nan 0.000 0.472 81 S N 5.251 120.825 115.700 -0.211 0.000 2.399 81 S HA -0.105 4.352 4.470 -0.022 0.000 0.231 81 S C 1.018 175.530 174.600 -0.146 0.000 1.022 81 S CA 0.710 58.820 58.200 -0.150 0.000 0.983 81 S CB 0.077 63.201 63.200 -0.126 0.000 0.803 81 S HN 0.723 nan 8.310 nan 0.000 0.480 82 R N 0.086 120.471 120.500 -0.192 0.000 2.510 82 R HA 0.484 4.811 4.340 -0.022 0.000 0.287 82 R C -2.193 174.001 176.300 -0.176 0.000 1.084 82 R CA -0.481 55.527 56.100 -0.153 0.000 0.934 82 R CB 1.983 32.205 30.300 -0.130 0.000 1.201 82 R HN 0.135 nan 8.270 nan 0.000 0.431 83 V N 4.773 124.615 119.914 -0.120 0.000 2.368 83 V HA 0.217 4.324 4.120 -0.022 0.000 0.266 83 V C 0.363 176.424 176.094 -0.056 0.000 1.045 83 V CA -0.238 62.009 62.300 -0.089 0.000 0.899 83 V CB 1.051 32.841 31.823 -0.054 0.000 1.006 83 V HN 0.791 nan 8.190 nan 0.000 0.470 84 E N 3.122 123.295 120.200 -0.044 0.000 2.849 84 E HA 0.537 4.874 4.350 -0.022 0.000 0.257 84 E C 1.067 177.669 176.600 0.002 0.000 1.306 84 E CA -0.154 56.232 56.400 -0.023 0.000 1.058 84 E CB 0.788 30.478 29.700 -0.016 0.000 1.249 84 E HN 0.604 nan 8.360 nan 0.000 0.638 85 A N 0.179 122.998 122.820 -0.002 0.000 2.218 85 A HA -0.044 4.263 4.320 -0.022 0.000 0.209 85 A C 1.444 179.039 177.584 0.019 0.000 1.168 85 A CA 0.542 52.576 52.037 -0.005 0.000 0.804 85 A CB -0.279 18.704 19.000 -0.028 0.000 0.834 85 A HN 0.532 nan 8.150 nan 0.000 0.482 86 E N 0.544 120.770 120.200 0.044 0.000 2.158 86 E HA -0.097 4.240 4.350 -0.022 0.000 0.191 86 E C 0.141 176.804 176.600 0.105 0.000 0.982 86 E CA 0.632 57.070 56.400 0.064 0.000 0.823 86 E CB -0.149 29.599 29.700 0.080 0.000 0.766 86 E HN 0.450 nan 8.360 nan 0.000 0.468 87 D N 1.226 121.725 120.400 0.165 0.000 2.387 87 D HA -0.054 4.573 4.640 -0.022 0.000 0.257 87 D C -0.101 176.347 176.300 0.246 0.000 1.198 87 D CA 0.405 54.581 54.000 0.293 0.000 0.945 87 D CB -0.253 40.765 40.800 0.364 0.000 0.907 87 D HN 0.042 nan 8.370 nan 0.000 0.518 88 L N 0.452 121.746 121.223 0.118 0.000 2.281 88 L HA 0.497 4.823 4.340 -0.022 0.000 0.285 88 L C 0.794 177.681 176.870 0.028 0.000 1.074 88 L CA 0.648 55.539 54.840 0.084 0.000 0.817 88 L CB 0.760 42.839 42.059 0.033 0.000 1.168 88 L HN 0.187 nan 8.230 nan 0.000 0.434 89 G N 3.136 111.961 108.800 0.041 0.000 2.356 89 G HA2 0.359 4.306 3.960 -0.022 0.000 0.266 89 G HA3 0.359 4.306 3.960 -0.022 0.000 0.266 89 G C -1.518 173.365 174.900 -0.029 0.000 1.312 89 G CA -0.222 44.855 45.100 -0.039 0.000 0.922 89 G HN 1.066 nan 8.290 nan 0.000 0.480 90 V N -2.074 117.762 119.914 -0.130 0.000 2.495 90 V HA 0.879 4.986 4.120 -0.022 0.000 0.298 90 V C -0.859 175.057 176.094 -0.298 0.000 1.031 90 V CA -1.203 61.007 62.300 -0.149 0.000 0.871 90 V CB 1.157 32.824 31.823 -0.260 0.000 0.988 90 V HN 0.756 nan 8.190 nan 0.000 0.432 91 F N 4.638 124.472 119.950 -0.194 0.000 2.420 91 F HA 0.784 5.298 4.527 -0.023 0.000 0.342 91 F C -0.258 175.502 175.800 -0.068 0.000 1.113 91 F CA -0.912 57.092 58.000 0.007 0.000 1.059 91 F CB 1.485 40.579 39.000 0.158 0.000 1.128 91 F HN 0.424 nan 8.300 nan 0.000 0.475 92 F N 2.035 122.283 119.950 0.496 0.000 2.507 92 F HA 0.517 5.030 4.527 -0.022 0.000 0.325 92 F C 0.088 176.063 175.800 0.293 0.000 1.116 92 F CA -1.279 56.945 58.000 0.373 0.000 0.930 92 F CB 1.249 40.447 39.000 0.330 0.000 1.146 92 F HN 0.580 nan 8.300 nan 0.000 0.447 93 c N 0.678 119.333 118.600 0.093 0.000 2.382 93 c HA 0.910 5.467 4.570 -0.022 0.000 0.363 93 c C 0.164 174.163 174.090 -0.152 0.000 1.213 93 c CA -0.744 55.248 56.329 -0.562 0.000 2.363 93 c CB 1.009 42.753 42.510 -1.276 0.000 2.397 93 c HN 0.859 nan 8.230 nan 0.000 0.573 94 S N 0.434 115.980 115.700 -0.256 0.000 2.550 94 S HA 0.560 5.016 4.470 -0.022 0.000 0.270 94 S C -1.682 172.714 174.600 -0.339 0.000 1.145 94 S CA -0.278 57.776 58.200 -0.244 0.000 0.852 94 S CB 1.725 64.848 63.200 -0.127 0.000 1.119 94 S HN 1.089 nan 8.310 nan 0.000 0.465 95 Q N 1.636 121.232 119.800 -0.341 0.000 2.365 95 Q HA 0.600 4.926 4.340 -0.022 0.000 0.269 95 Q C -0.818 175.059 176.000 -0.204 0.000 1.061 95 Q CA -0.480 55.156 55.803 -0.278 0.000 0.816 95 Q CB 1.817 30.443 28.738 -0.186 0.000 1.325 95 Q HN 0.857 nan 8.270 nan 0.000 0.446 96 S N 0.723 116.347 115.700 -0.126 0.000 3.073 96 S HA 0.060 4.517 4.470 -0.022 0.000 0.252 96 S C 0.670 175.195 174.600 -0.124 0.000 0.953 96 S CA 0.289 58.435 58.200 -0.089 0.000 1.105 96 S CB -0.071 63.126 63.200 -0.006 0.000 1.070 96 S HN 0.693 nan 8.310 nan 0.000 0.574 97 T N -1.011 113.469 114.554 -0.123 0.000 3.044 97 T HA 0.269 4.606 4.350 -0.022 0.000 0.250 97 T C 0.358 174.903 174.700 -0.259 0.000 1.081 97 T CA 0.192 62.224 62.100 -0.113 0.000 1.040 97 T CB -0.159 68.654 68.868 -0.093 0.000 0.962 97 T HN 0.510 nan 8.240 nan 0.000 0.506 98 H N -0.269 118.804 119.070 0.004 0.000 2.834 98 H HA 0.684 5.227 4.556 -0.022 0.000 0.369 98 H C -1.103 174.203 175.328 -0.036 0.000 1.174 98 H CA -0.958 55.077 56.048 -0.022 0.000 1.165 98 H CB 1.974 31.723 29.762 -0.023 0.000 1.820 98 H HN 0.008 nan 8.280 nan 0.000 0.558 99 V N 4.077 124.055 119.914 0.107 0.000 2.417 99 V HA 0.234 4.341 4.120 -0.022 0.000 0.291 99 V C -1.530 174.579 176.094 0.026 0.000 1.024 99 V CA -1.217 61.106 62.300 0.038 0.000 0.861 99 V CB 1.464 33.297 31.823 0.018 0.000 0.985 99 V HN 0.669 nan 8.190 nan 0.000 0.436 100 P HA 0.316 nan 4.420 nan 0.000 0.276 100 P C -0.608 176.686 177.300 -0.009 0.000 1.252 100 P CA -0.832 62.271 63.100 0.006 0.000 0.802 100 P CB 1.110 32.816 31.700 0.010 0.000 1.035 101 R N 0.835 121.310 120.500 -0.041 0.000 2.347 101 R HA 0.339 4.666 4.340 -0.022 0.000 0.304 101 R C -0.148 176.040 176.300 -0.186 0.000 1.072 101 R CA -0.132 55.890 56.100 -0.130 0.000 0.980 101 R CB 0.068 30.278 30.300 -0.151 0.000 0.986 101 R HN 0.661 nan 8.270 nan 0.000 0.448 102 T N 0.868 115.260 114.554 -0.269 0.000 2.932 102 T HA 0.598 4.935 4.350 -0.022 0.000 0.289 102 T C -0.534 173.888 174.700 -0.463 0.000 1.039 102 T CA -0.751 61.220 62.100 -0.214 0.000 1.024 102 T CB 1.130 69.970 68.868 -0.047 0.000 1.090 102 T HN 0.339 nan 8.240 nan 0.000 0.496 103 F N -0.350 119.571 119.950 -0.049 0.000 2.561 103 F HA 0.718 5.232 4.527 -0.021 0.000 0.321 103 F C 1.002 176.824 175.800 0.036 0.000 1.065 103 F CA -0.918 57.057 58.000 -0.041 0.000 0.934 103 F CB 1.651 40.541 39.000 -0.184 0.000 1.215 103 F HN 0.999 nan 8.300 nan 0.000 0.471 104 G N -0.098 108.883 108.800 0.301 0.000 2.580 104 G HA2 0.404 4.351 3.960 -0.022 0.000 0.278 104 G HA3 0.404 4.351 3.960 -0.022 0.000 0.278 104 G C 0.948 176.076 174.900 0.381 0.000 1.212 104 G CA -0.266 44.990 45.100 0.261 0.000 0.939 104 G HN 0.933 nan 8.290 nan 0.000 0.513 105 G N -1.210 107.749 108.800 0.265 0.000 2.471 105 G HA2 0.424 4.371 3.960 -0.022 0.000 0.219 105 G HA3 0.424 4.371 3.960 -0.022 0.000 0.219 105 G C 1.034 176.100 174.900 0.277 0.000 1.125 105 G CA 1.069 46.326 45.100 0.261 0.000 0.775 105 G HN 2.040 nan 8.290 nan 0.000 0.548 106 G N -2.356 106.545 108.800 0.167 0.000 2.663 106 G HA2 0.191 4.138 3.960 -0.022 0.000 0.686 106 G HA3 0.191 4.138 3.960 -0.022 0.000 0.686 106 G C -0.631 174.229 174.900 -0.066 0.000 1.246 106 G CA -0.331 44.644 45.100 -0.208 0.000 0.795 106 G HN 0.634 nan 8.290 nan 0.000 0.627 107 T N 1.435 115.962 114.554 -0.046 0.000 2.864 107 T HA 0.491 4.828 4.350 -0.022 0.000 0.299 107 T C 0.169 174.928 174.700 0.099 0.000 1.011 107 T CA -0.558 61.576 62.100 0.057 0.000 0.975 107 T CB 1.422 70.349 68.868 0.097 0.000 0.962 107 T HN 0.695 nan 8.240 nan 0.000 0.448 108 K N 4.063 124.504 120.400 0.068 0.000 2.285 108 K HA 0.423 4.730 4.320 -0.022 0.000 0.286 108 K C -0.465 176.210 176.600 0.125 0.000 1.072 108 K CA -0.599 55.746 56.287 0.098 0.000 0.913 108 K CB 0.528 33.065 32.500 0.062 0.000 1.067 108 K HN 0.522 nan 8.250 nan 0.000 0.479 109 L N 4.985 126.327 121.223 0.197 0.000 2.260 109 L HA 0.255 4.582 4.340 -0.022 0.000 0.289 109 L C -0.797 176.154 176.870 0.135 0.000 1.057 109 L CA -0.208 54.727 54.840 0.158 0.000 0.811 109 L CB 0.600 42.801 42.059 0.236 0.000 1.184 109 L HN 0.704 nan 8.230 nan 0.000 0.429 110 E N 5.681 125.945 120.200 0.107 0.000 2.191 110 E HA 0.420 4.757 4.350 -0.022 0.000 0.278 110 E C -0.818 175.843 176.600 0.101 0.000 0.972 110 E CA -0.657 55.817 56.400 0.123 0.000 0.804 110 E CB 2.593 32.380 29.700 0.146 0.000 1.110 110 E HN 0.564 nan 8.360 nan 0.000 0.394 111 I N 2.570 123.190 120.570 0.083 0.000 2.428 111 I HA 0.196 4.353 4.170 -0.022 0.000 0.296 111 I C 0.173 176.317 176.117 0.046 0.000 0.985 111 I CA -0.542 60.774 61.300 0.027 0.000 1.260 111 I CB 0.935 38.904 38.000 -0.053 0.000 1.389 111 I HN 0.244 nan 8.210 nan 0.000 0.484 112 K N 6.736 127.156 120.400 0.034 0.000 2.182 112 K HA 0.580 4.887 4.320 -0.022 0.000 0.262 112 K C -0.546 175.989 176.600 -0.109 0.000 0.957 112 K CA -0.709 55.640 56.287 0.102 0.000 0.842 112 K CB 2.169 34.759 32.500 0.151 0.000 1.099 112 K HN 0.643 nan 8.250 nan 0.000 0.438 113 R N 0.091 120.402 120.500 -0.315 0.000 3.080 113 R HA 0.683 5.010 4.340 -0.022 0.000 0.248 113 R C -1.033 175.263 176.300 -0.007 0.000 1.324 113 R CA -1.039 54.896 56.100 -0.275 0.000 1.036 113 R CB 0.574 30.576 30.300 -0.496 0.000 1.360 113 R HN 0.465 nan 8.270 nan 0.000 0.479 114 A N 1.276 124.105 122.820 0.016 0.000 2.401 114 A HA 0.250 4.557 4.320 -0.022 0.000 0.259 114 A C -0.576 177.169 177.584 0.269 0.000 1.103 114 A CA -0.554 51.560 52.037 0.129 0.000 0.789 114 A CB 0.009 19.053 19.000 0.072 0.000 1.035 114 A HN 0.632 nan 8.150 nan 0.000 0.491 115 D N 0.705 121.299 120.400 0.324 0.000 2.449 115 D HA 0.393 5.020 4.640 -0.022 0.000 0.236 115 D C 0.121 176.597 176.300 0.294 0.000 1.149 115 D CA 1.265 55.496 54.000 0.384 0.000 0.878 115 D CB 0.875 41.830 40.800 0.258 0.000 1.198 115 D HN 0.716 nan 8.370 nan 0.000 0.446 116 A N 0.626 123.642 122.820 0.327 0.000 2.437 116 A HA 0.620 4.927 4.320 -0.022 0.000 0.293 116 A C -0.435 177.219 177.584 0.117 0.000 1.038 116 A CA -0.706 51.454 52.037 0.204 0.000 0.708 116 A CB 1.470 20.585 19.000 0.191 0.000 1.251 116 A HN 0.565 nan 8.150 nan 0.000 0.409 117 A N 4.042 126.882 122.820 0.033 0.000 2.425 117 A HA 0.692 4.999 4.320 -0.022 0.000 0.249 117 A C -2.070 175.476 177.584 -0.062 0.000 1.084 117 A CA -1.152 50.825 52.037 -0.101 0.000 0.781 117 A CB -0.316 18.665 19.000 -0.032 0.000 1.019 117 A HN 0.625 nan 8.150 nan 0.000 0.490 118 P HA 0.180 nan 4.420 nan 0.000 0.275 118 P C -0.557 176.738 177.300 -0.008 0.000 1.228 118 P CA 0.054 63.133 63.100 -0.034 0.000 0.786 118 P CB 0.748 32.279 31.700 -0.281 0.000 0.927 119 T N 2.067 116.656 114.554 0.057 0.000 2.753 119 T HA 0.302 4.639 4.350 -0.022 0.000 0.297 119 T C 0.150 174.883 174.700 0.056 0.000 0.981 119 T CA -0.327 61.801 62.100 0.047 0.000 0.956 119 T CB 0.284 69.191 68.868 0.065 0.000 0.936 119 T HN 0.096 nan 8.240 nan 0.000 0.463 120 V N 3.483 123.406 119.914 0.014 0.000 2.481 120 V HA 0.619 4.726 4.120 -0.022 0.000 0.286 120 V C 0.195 176.297 176.094 0.015 0.000 1.042 120 V CA -0.621 61.684 62.300 0.009 0.000 0.928 120 V CB 1.734 33.519 31.823 -0.062 0.000 0.986 120 V HN 0.899 nan 8.190 nan 0.000 0.462 121 S N 3.979 119.708 115.700 0.048 0.000 2.536 121 S HA 0.740 5.196 4.470 -0.022 0.000 0.287 121 S C -0.850 173.669 174.600 -0.134 0.000 1.101 121 S CA -0.420 57.751 58.200 -0.049 0.000 0.950 121 S CB 2.034 65.283 63.200 0.081 0.000 1.056 121 S HN 0.605 nan 8.310 nan 0.000 0.481 122 I N 2.051 122.439 120.570 -0.303 0.000 2.474 122 I HA 0.679 4.836 4.170 -0.022 0.000 0.294 122 I C -1.948 173.893 176.117 -0.460 0.000 1.005 122 I CA -0.851 60.353 61.300 -0.160 0.000 1.113 122 I CB 0.808 38.856 38.000 0.080 0.000 1.289 122 I HN 0.550 nan 8.210 nan 0.000 0.436 123 F N 7.617 127.559 119.950 -0.012 0.000 2.539 123 F HA 0.574 5.085 4.527 -0.026 0.000 0.328 123 F C -2.282 173.397 175.800 -0.203 0.000 1.148 123 F CA -1.813 56.110 58.000 -0.128 0.000 0.940 123 F CB 1.428 40.347 39.000 -0.135 0.000 1.194 123 F HN 0.309 nan 8.300 nan 0.000 0.438 124 P HA 0.219 nan 4.420 nan 0.000 0.272 124 P C -2.560 174.591 177.300 -0.247 0.000 1.240 124 P CA -1.165 61.670 63.100 -0.442 0.000 0.791 124 P CB 0.202 31.468 31.700 -0.722 0.000 0.978 125 P HA 0.021 nan 4.420 nan 0.000 0.266 125 P C 0.004 177.191 177.300 -0.187 0.000 1.195 125 P CA 0.189 63.102 63.100 -0.312 0.000 0.768 125 P CB 0.223 31.610 31.700 -0.522 0.000 0.838 126 S N 0.711 116.332 115.700 -0.132 0.000 2.634 126 S HA 0.127 4.584 4.470 -0.022 0.000 0.261 126 S C 1.320 175.877 174.600 -0.072 0.000 1.271 126 S CA 0.273 58.424 58.200 -0.082 0.000 0.985 126 S CB 0.315 63.475 63.200 -0.066 0.000 0.968 126 S HN 0.472 nan 8.310 nan 0.000 0.568 127 S N -0.414 115.261 115.700 -0.042 0.000 2.470 127 S HA 0.024 4.481 4.470 -0.022 0.000 0.225 127 S C 1.339 175.923 174.600 -0.027 0.000 1.006 127 S CA 0.301 58.486 58.200 -0.025 0.000 0.934 127 S CB -0.685 62.509 63.200 -0.009 0.000 0.778 127 S HN 0.787 nan 8.310 nan 0.000 0.517 128 E N 1.429 121.609 120.200 -0.033 0.000 2.110 128 E HA -0.204 4.133 4.350 -0.022 0.000 0.193 128 E C 2.230 178.808 176.600 -0.037 0.000 0.988 128 E CA 1.248 57.630 56.400 -0.030 0.000 0.804 128 E CB -0.180 29.502 29.700 -0.031 0.000 0.745 128 E HN 0.742 nan 8.360 nan 0.000 0.458 129 Q N 0.858 120.626 119.800 -0.053 0.000 2.137 129 Q HA -0.093 4.234 4.340 -0.022 0.000 0.198 129 Q C 2.268 178.234 176.000 -0.056 0.000 0.960 129 Q CA 0.456 56.222 55.803 -0.062 0.000 0.847 129 Q CB 0.092 28.777 28.738 -0.089 0.000 0.915 129 Q HN 0.263 nan 8.270 nan 0.000 0.448 130 L N 0.422 121.612 121.223 -0.056 0.000 2.043 130 L HA -0.216 4.110 4.340 -0.022 0.000 0.212 130 L C 2.432 179.296 176.870 -0.010 0.000 1.075 130 L CA 1.693 56.514 54.840 -0.032 0.000 0.752 130 L CB -0.705 41.347 42.059 -0.011 0.000 0.891 130 L HN 0.268 nan 8.230 nan 0.000 0.432 131 T N -1.097 113.451 114.554 -0.011 0.000 2.803 131 T HA -0.153 4.184 4.350 -0.022 0.000 0.269 131 T C 1.870 176.566 174.700 -0.006 0.000 1.052 131 T CA 1.573 63.670 62.100 -0.004 0.000 1.136 131 T CB -0.117 68.747 68.868 -0.006 0.000 0.864 131 T HN 0.297 nan 8.240 nan 0.000 0.467 132 S N -0.185 115.507 115.700 -0.014 0.000 2.603 132 S HA 0.319 4.776 4.470 -0.022 0.000 0.220 132 S C 1.898 176.491 174.600 -0.011 0.000 0.967 132 S CA 0.518 58.709 58.200 -0.015 0.000 0.920 132 S CB -0.074 63.112 63.200 -0.022 0.000 0.773 132 S HN 0.740 nan 8.310 nan 0.000 0.529 133 G N 0.866 109.662 108.800 -0.007 0.000 2.217 133 G HA2 -0.181 3.766 3.960 -0.022 0.000 0.246 133 G HA3 -0.181 3.766 3.960 -0.022 0.000 0.246 133 G C 0.298 175.195 174.900 -0.005 0.000 0.990 133 G CA -0.213 44.888 45.100 0.002 0.000 0.627 133 G HN 0.844 nan 8.290 nan 0.000 0.522 134 G N -0.681 108.103 108.800 -0.027 0.000 2.491 134 G HA2 0.821 4.768 3.960 -0.022 0.000 0.327 134 G HA3 0.821 4.768 3.960 -0.022 0.000 0.327 134 G C -0.261 174.586 174.900 -0.088 0.000 1.189 134 G CA 0.023 45.095 45.100 -0.048 0.000 0.956 134 G HN 1.693 nan 8.290 nan 0.000 0.491 135 A N 0.351 123.091 122.820 -0.133 0.000 2.684 135 A HA 0.623 4.929 4.320 -0.022 0.000 0.289 135 A C -0.266 177.149 177.584 -0.281 0.000 1.139 135 A CA -0.445 51.438 52.037 -0.257 0.000 0.793 135 A CB 0.844 19.614 19.000 -0.382 0.000 1.334 135 A HN 0.665 nan 8.150 nan 0.000 0.408 136 S N 1.049 116.601 115.700 -0.248 0.000 2.452 136 S HA 0.470 4.927 4.470 -0.022 0.000 0.284 136 S C 0.070 174.512 174.600 -0.262 0.000 1.171 136 S CA -0.375 57.683 58.200 -0.237 0.000 1.064 136 S CB 1.157 64.251 63.200 -0.177 0.000 0.967 136 S HN 0.601 nan 8.310 nan 0.000 0.484 137 V N 5.070 124.808 119.914 -0.293 0.000 2.350 137 V HA 0.351 4.458 4.120 -0.022 0.000 0.276 137 V C 0.038 176.043 176.094 -0.148 0.000 1.028 137 V CA -0.543 61.641 62.300 -0.193 0.000 0.860 137 V CB 1.224 32.952 31.823 -0.160 0.000 0.990 137 V HN 0.653 nan 8.190 nan 0.000 0.453 138 V N 3.979 123.902 119.914 0.015 0.000 2.612 138 V HA 0.500 4.607 4.120 -0.022 0.000 0.301 138 V C -0.103 176.110 176.094 0.198 0.000 1.046 138 V CA -0.510 61.798 62.300 0.013 0.000 0.946 138 V CB 1.890 33.554 31.823 -0.265 0.000 1.003 138 V HN 0.965 nan 8.190 nan 0.000 0.459 139 c N 5.231 123.905 118.600 0.123 0.000 2.432 139 c HA 0.692 5.249 4.570 -0.022 0.000 0.334 139 c C -1.001 173.055 174.090 -0.056 0.000 1.155 139 c CA -0.702 55.656 56.329 0.049 0.000 1.335 139 c CB -0.262 42.230 42.510 -0.030 0.000 1.964 139 c HN 0.649 nan 8.230 nan 0.000 0.444 140 F N 5.811 125.879 119.950 0.198 0.000 2.420 140 F HA 0.676 5.202 4.527 -0.002 0.000 0.342 140 F C 0.044 175.883 175.800 0.065 0.000 1.113 140 F CA -1.008 57.074 58.000 0.137 0.000 1.059 140 F CB 1.401 40.519 39.000 0.195 0.000 1.128 140 F HN 0.298 nan 8.300 nan 0.000 0.475 141 L N 4.766 126.143 121.223 0.256 0.000 2.457 141 L HA 0.359 4.686 4.340 -0.022 0.000 0.252 141 L C -0.413 176.639 176.870 0.305 0.000 1.132 141 L CA -0.378 54.542 54.840 0.133 0.000 0.938 141 L CB 0.016 42.024 42.059 -0.085 0.000 1.246 141 L HN 0.420 nan 8.230 nan 0.000 0.476 142 N N 1.320 120.179 118.700 0.264 0.000 2.493 142 N HA 0.235 4.962 4.740 -0.022 0.000 0.275 142 N C -0.029 175.653 175.510 0.286 0.000 1.186 142 N CA -0.603 52.598 53.050 0.251 0.000 0.978 142 N CB 0.550 39.108 38.487 0.118 0.000 1.184 142 N HN 0.321 nan 8.380 nan 0.000 0.487 143 N N -0.311 118.503 118.700 0.190 0.000 2.650 143 N HA -0.220 4.507 4.740 -0.022 0.000 0.272 143 N C -1.243 174.398 175.510 0.219 0.000 1.058 143 N CA 0.726 53.849 53.050 0.123 0.000 0.765 143 N CB -1.478 37.055 38.487 0.075 0.000 0.902 143 N HN 0.447 nan 8.380 nan 0.000 0.551 144 F N -1.732 118.316 119.950 0.163 0.000 2.618 144 F HA 0.874 5.391 4.527 -0.018 0.000 0.332 144 F C -0.414 175.627 175.800 0.402 0.000 1.061 144 F CA -1.557 56.529 58.000 0.144 0.000 0.974 144 F CB 1.399 40.370 39.000 -0.050 0.000 1.310 144 F HN 0.042 nan 8.300 nan 0.000 0.491 145 Y N 1.675 122.233 120.300 0.430 0.000 2.521 145 Y HA 0.486 5.025 4.550 -0.019 0.000 0.328 145 Y C -2.977 173.227 175.900 0.507 0.000 1.151 145 Y CA -2.307 56.045 58.100 0.419 0.000 1.054 145 Y CB 2.362 40.966 38.460 0.240 0.000 1.338 145 Y HN 0.548 nan 8.280 nan 0.000 0.453 146 P HA 0.084 nan 4.420 nan 0.000 0.277 146 P C -0.081 177.118 177.300 -0.170 0.000 1.276 146 P CA -0.079 62.419 63.100 -1.004 0.000 0.788 146 P CB 1.215 32.426 31.700 -0.816 0.000 1.114 147 K N -0.549 119.635 120.400 -0.359 0.000 2.280 147 K HA -0.112 4.195 4.320 -0.022 0.000 0.202 147 K C -0.144 176.413 176.600 -0.072 0.000 1.047 147 K CA 0.950 56.925 56.287 -0.519 0.000 0.942 147 K CB -0.465 31.355 32.500 -1.133 0.000 0.739 147 K HN 0.395 nan 8.250 nan 0.000 0.457 148 D N 0.637 120.976 120.400 -0.102 0.000 2.383 148 D HA 0.241 4.867 4.640 -0.022 0.000 0.252 148 D C -0.402 175.937 176.300 0.066 0.000 1.166 148 D CA 0.553 54.518 54.000 -0.058 0.000 0.879 148 D CB 0.798 41.511 40.800 -0.145 0.000 1.164 148 D HN 0.157 nan 8.370 nan 0.000 0.462 149 I N 1.349 122.020 120.570 0.167 0.000 2.961 149 I HA 0.263 4.420 4.170 -0.022 0.000 0.303 149 I C -1.843 174.399 176.117 0.207 0.000 1.505 149 I CA -0.785 60.615 61.300 0.167 0.000 0.964 149 I CB 1.741 39.827 38.000 0.144 0.000 1.348 149 I HN 0.596 nan 8.210 nan 0.000 0.508 150 N N 4.285 123.044 118.700 0.099 0.000 2.542 150 N HA 0.534 5.261 4.740 -0.022 0.000 0.288 150 N C -1.320 174.192 175.510 0.004 0.000 1.115 150 N CA -0.898 52.209 53.050 0.095 0.000 0.924 150 N CB 2.148 40.676 38.487 0.068 0.000 1.526 150 N HN 0.354 nan 8.380 nan 0.000 0.515 151 V N -0.406 119.500 119.914 -0.013 0.000 2.904 151 V HA 0.610 4.717 4.120 -0.022 0.000 0.305 151 V C 0.101 176.133 176.094 -0.103 0.000 1.067 151 V CA -0.409 61.817 62.300 -0.123 0.000 1.044 151 V CB 1.461 33.183 31.823 -0.168 0.000 1.050 151 V HN 0.893 nan 8.190 nan 0.000 0.475 152 K N 2.468 122.729 120.400 -0.232 0.000 2.535 152 K HA 0.437 4.744 4.320 -0.022 0.000 0.251 152 K C -2.204 174.236 176.600 -0.266 0.000 0.942 152 K CA -0.559 55.647 56.287 -0.135 0.000 0.798 152 K CB 1.815 34.273 32.500 -0.070 0.000 1.267 152 K HN 0.818 nan 8.250 nan 0.000 0.434 153 W N 3.935 125.232 121.300 -0.006 0.000 2.391 153 W HA 0.436 5.082 4.660 -0.024 0.000 0.311 153 W C -0.303 176.201 176.519 -0.025 0.000 1.087 153 W CA -0.592 56.750 57.345 -0.004 0.000 1.209 153 W CB 1.410 30.878 29.460 0.013 0.000 1.273 153 W HN 0.197 nan 8.180 nan 0.000 0.482 154 K N 4.744 125.227 120.400 0.138 0.000 2.450 154 K HA 0.483 4.790 4.320 -0.022 0.000 0.257 154 K C -0.753 175.830 176.600 -0.028 0.000 0.953 154 K CA -0.734 55.576 56.287 0.039 0.000 0.844 154 K CB 1.736 34.227 32.500 -0.015 0.000 1.103 154 K HN 0.385 nan 8.250 nan 0.000 0.429 155 I N 2.940 123.458 120.570 -0.086 0.000 2.304 155 I HA 0.049 4.206 4.170 -0.022 0.000 0.291 155 I C -0.224 175.769 176.117 -0.206 0.000 1.018 155 I CA -0.206 60.925 61.300 -0.282 0.000 1.260 155 I CB 0.943 38.728 38.000 -0.358 0.000 1.390 155 I HN 0.696 nan 8.210 nan 0.000 0.475 156 D N 5.256 125.518 120.400 -0.231 0.000 2.882 156 D HA -0.209 4.418 4.640 -0.022 0.000 0.229 156 D C 0.931 177.191 176.300 -0.066 0.000 1.167 156 D CA 1.800 55.737 54.000 -0.104 0.000 0.759 156 D CB -0.754 40.068 40.800 0.038 0.000 1.088 156 D HN 1.094 nan 8.370 nan 0.000 0.425 157 G N -1.925 106.829 108.800 -0.077 0.000 2.604 157 G HA2 -0.220 3.727 3.960 -0.022 0.000 0.205 157 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.205 157 G C 0.340 175.221 174.900 -0.033 0.000 1.186 157 G CA 0.384 45.455 45.100 -0.048 0.000 0.753 157 G HN 1.157 nan 8.290 nan 0.000 0.526 158 S N 1.133 116.818 115.700 -0.026 0.000 2.592 158 S HA 0.588 5.044 4.470 -0.022 0.000 0.271 158 S C 0.113 174.711 174.600 -0.002 0.000 1.326 158 S CA 0.357 58.550 58.200 -0.012 0.000 1.024 158 S CB 2.302 65.498 63.200 -0.006 0.000 0.921 158 S HN 0.735 nan 8.310 nan 0.000 0.527 159 E N 0.211 120.419 120.200 0.013 0.000 2.392 159 E HA 0.268 4.605 4.350 -0.022 0.000 0.259 159 E C -0.371 176.257 176.600 0.046 0.000 1.108 159 E CA -0.500 55.923 56.400 0.039 0.000 0.916 159 E CB 0.495 30.217 29.700 0.037 0.000 0.989 159 E HN 0.546 nan 8.360 nan 0.000 0.432 160 R N 2.100 122.652 120.500 0.087 0.000 2.625 160 R HA 0.112 4.439 4.340 -0.022 0.000 0.286 160 R C -0.330 176.021 176.300 0.085 0.000 1.406 160 R CA 0.023 56.162 56.100 0.065 0.000 1.052 160 R CB 0.404 30.733 30.300 0.049 0.000 1.203 160 R HN 0.605 nan 8.270 nan 0.000 0.502 161 Q N 1.131 120.968 119.800 0.062 0.000 2.302 161 Q HA 0.089 4.415 4.340 -0.022 0.000 0.202 161 Q C 0.062 176.081 176.000 0.032 0.000 0.936 161 Q CA 0.314 56.157 55.803 0.067 0.000 0.886 161 Q CB 0.270 29.044 28.738 0.060 0.000 0.986 161 Q HN 0.548 nan 8.270 nan 0.000 0.487 162 N N 0.521 119.228 118.700 0.011 0.000 2.431 162 N HA 0.097 4.824 4.740 -0.022 0.000 0.265 162 N C -0.068 175.420 175.510 -0.038 0.000 1.184 162 N CA 0.439 53.485 53.050 -0.007 0.000 0.943 162 N CB 0.252 38.735 38.487 -0.007 0.000 1.080 162 N HN 0.338 nan 8.380 nan 0.000 0.477 163 G N 2.149 110.924 108.800 -0.041 0.000 2.270 163 G HA2 -0.185 3.762 3.960 -0.022 0.000 0.224 163 G HA3 -0.185 3.762 3.960 -0.022 0.000 0.224 163 G C -0.606 174.221 174.900 -0.122 0.000 1.079 163 G CA -0.264 44.791 45.100 -0.075 0.000 0.807 163 G HN 0.516 nan 8.290 nan 0.000 0.492 164 V N 1.319 121.187 119.914 -0.077 0.000 2.540 164 V HA 0.680 4.787 4.120 -0.022 0.000 0.302 164 V C 0.050 176.138 176.094 -0.010 0.000 1.035 164 V CA -1.142 61.109 62.300 -0.082 0.000 0.873 164 V CB 2.001 33.820 31.823 -0.007 0.000 0.992 164 V HN 0.264 nan 8.190 nan 0.000 0.428 165 L N 4.409 125.623 121.223 -0.014 0.000 2.319 165 L HA 0.570 4.897 4.340 -0.022 0.000 0.281 165 L C -0.545 176.354 176.870 0.048 0.000 1.005 165 L CA -0.201 54.653 54.840 0.023 0.000 0.828 165 L CB 1.472 43.532 42.059 0.001 0.000 1.227 165 L HN 0.689 nan 8.230 nan 0.000 0.415 166 N N 1.535 120.280 118.700 0.076 0.000 2.361 166 N HA 0.588 5.315 4.740 -0.022 0.000 0.302 166 N C -0.749 174.780 175.510 0.033 0.000 1.074 166 N CA -0.299 52.766 53.050 0.025 0.000 0.850 166 N CB 2.252 40.779 38.487 0.067 0.000 1.228 166 N HN 0.446 nan 8.380 nan 0.000 0.491 167 S N 0.705 116.341 115.700 -0.107 0.000 2.548 167 S HA 0.692 5.149 4.470 -0.022 0.000 0.276 167 S C -1.804 172.717 174.600 -0.131 0.000 1.129 167 S CA -0.692 57.524 58.200 0.026 0.000 0.931 167 S CB 0.369 63.617 63.200 0.079 0.000 1.068 167 S HN 0.475 nan 8.310 nan 0.000 0.480 168 W N 1.512 122.897 121.300 0.143 0.000 2.762 168 W HA 0.669 5.313 4.660 -0.027 0.000 0.355 168 W C 0.389 176.992 176.519 0.141 0.000 1.124 168 W CA -0.586 56.858 57.345 0.165 0.000 1.141 168 W CB 0.815 30.370 29.460 0.159 0.000 1.432 168 W HN 0.689 nan 8.180 nan 0.000 0.586 169 T N -2.121 112.668 114.554 0.392 0.000 2.932 169 T HA 0.418 4.754 4.350 -0.022 0.000 0.289 169 T C -0.307 174.550 174.700 0.262 0.000 1.039 169 T CA -0.926 61.319 62.100 0.242 0.000 1.024 169 T CB 1.562 70.516 68.868 0.142 0.000 1.090 169 T HN 0.289 nan 8.240 nan 0.000 0.496 170 D N 1.010 121.505 120.400 0.157 0.000 2.361 170 D HA 0.050 4.676 4.640 -0.022 0.000 0.239 170 D C 0.395 176.689 176.300 -0.011 0.000 1.200 170 D CA -0.057 54.019 54.000 0.127 0.000 0.915 170 D CB 0.564 41.405 40.800 0.068 0.000 1.170 170 D HN 0.703 nan 8.370 nan 0.000 0.444 171 Q N 1.254 120.973 119.800 -0.134 0.000 2.263 171 Q HA -0.083 4.244 4.340 -0.022 0.000 0.289 171 Q C -0.156 175.666 176.000 -0.296 0.000 1.061 171 Q CA -0.062 55.401 55.803 -0.566 0.000 0.927 171 Q CB 0.549 29.020 28.738 -0.445 0.000 1.154 171 Q HN 0.268 nan 8.270 nan 0.000 0.378 172 D N 2.005 122.215 120.400 -0.316 0.000 2.488 172 D HA -0.072 4.555 4.640 -0.022 0.000 0.238 172 D C 0.478 176.696 176.300 -0.136 0.000 1.138 172 D CA 0.540 54.436 54.000 -0.174 0.000 0.873 172 D CB 0.962 41.668 40.800 -0.156 0.000 1.183 172 D HN 0.707 nan 8.370 nan 0.000 0.458 173 S N 3.082 118.733 115.700 -0.083 0.000 2.561 173 S HA -0.019 4.438 4.470 -0.022 0.000 0.225 173 S C 1.137 175.704 174.600 -0.055 0.000 0.977 173 S CA 0.349 58.515 58.200 -0.057 0.000 0.926 173 S CB 0.428 63.609 63.200 -0.032 0.000 0.769 173 S HN 0.375 nan 8.310 nan 0.000 0.533 174 K N 1.523 121.883 120.400 -0.066 0.000 2.324 174 K HA 0.231 4.537 4.320 -0.022 0.000 0.222 174 K C 1.317 177.872 176.600 -0.074 0.000 1.107 174 K CA 0.654 56.907 56.287 -0.057 0.000 0.873 174 K CB -0.761 31.712 32.500 -0.045 0.000 1.270 174 K HN 0.234 nan 8.250 nan 0.000 0.456 175 D N 1.343 121.691 120.400 -0.086 0.000 2.183 175 D HA -0.035 4.592 4.640 -0.022 0.000 0.203 175 D C -0.019 176.189 176.300 -0.154 0.000 0.969 175 D CA 0.774 54.715 54.000 -0.097 0.000 0.842 175 D CB 0.163 40.914 40.800 -0.082 0.000 0.957 175 D HN 0.048 nan 8.370 nan 0.000 0.484 176 S N -0.853 114.730 115.700 -0.194 0.000 3.482 176 S HA -0.152 4.305 4.470 -0.022 0.000 0.294 176 S C 0.626 175.005 174.600 -0.370 0.000 1.244 176 S CA 0.943 58.979 58.200 -0.275 0.000 0.911 176 S CB -1.865 61.180 63.200 -0.259 0.000 1.070 176 S HN 0.598 nan 8.310 nan 0.000 0.614 177 T N -1.456 112.916 114.554 -0.304 0.000 2.889 177 T HA 0.815 5.152 4.350 -0.022 0.000 0.278 177 T C -0.341 174.081 174.700 -0.462 0.000 0.995 177 T CA -0.613 61.355 62.100 -0.220 0.000 0.966 177 T CB 1.125 69.957 68.868 -0.062 0.000 1.237 177 T HN 0.165 nan 8.240 nan 0.000 0.591 178 Y N -1.182 118.953 120.300 -0.275 0.000 2.633 178 Y HA 0.737 5.282 4.550 -0.009 0.000 0.339 178 Y C 0.333 175.954 175.900 -0.464 0.000 1.045 178 Y CA -0.965 56.929 58.100 -0.343 0.000 1.098 178 Y CB 2.476 40.708 38.460 -0.381 0.000 1.296 178 Y HN 0.838 nan 8.280 nan 0.000 0.494 179 S N 1.447 117.184 115.700 0.062 0.000 2.618 179 S HA 0.856 5.313 4.470 -0.022 0.000 0.277 179 S C -1.275 173.508 174.600 0.304 0.000 1.138 179 S CA -0.971 57.376 58.200 0.244 0.000 0.844 179 S CB 2.202 65.487 63.200 0.141 0.000 1.127 179 S HN 0.636 nan 8.310 nan 0.000 0.474 180 M N -0.069 119.680 119.600 0.250 0.000 2.562 180 M HA 0.707 5.173 4.480 -0.022 0.000 0.281 180 M C -1.752 174.584 176.300 0.060 0.000 1.195 180 M CA -0.654 54.622 55.300 -0.041 0.000 0.888 180 M CB 2.043 34.287 32.600 -0.592 0.000 1.731 180 M HN 0.526 nan 8.290 nan 0.000 0.493 181 S N 1.018 116.740 115.700 0.036 0.000 2.605 181 S HA 0.672 5.129 4.470 -0.022 0.000 0.308 181 S C -0.951 173.680 174.600 0.053 0.000 1.113 181 S CA -0.585 57.726 58.200 0.185 0.000 1.049 181 S CB 1.748 65.188 63.200 0.400 0.000 1.001 181 S HN 0.818 nan 8.310 nan 0.000 0.480 182 S N 2.419 118.180 115.700 0.102 0.000 2.442 182 S HA 0.641 5.098 4.470 -0.022 0.000 0.297 182 S C -0.616 174.151 174.600 0.278 0.000 1.131 182 S CA -0.330 58.004 58.200 0.224 0.000 1.092 182 S CB 0.594 64.024 63.200 0.383 0.000 0.998 182 S HN 0.783 nan 8.310 nan 0.000 0.478 183 T N 5.774 120.366 114.554 0.063 0.000 2.809 183 T HA 0.372 4.709 4.350 -0.022 0.000 0.296 183 T C -0.828 173.662 174.700 -0.351 0.000 1.015 183 T CA -0.402 61.621 62.100 -0.128 0.000 0.954 183 T CB 0.813 69.619 68.868 -0.103 0.000 0.950 183 T HN 0.532 nan 8.240 nan 0.000 0.450 184 L N 4.502 125.277 121.223 -0.746 0.000 2.257 184 L HA 0.590 4.917 4.340 -0.022 0.000 0.290 184 L C -0.059 176.532 176.870 -0.466 0.000 1.044 184 L CA 0.363 54.708 54.840 -0.826 0.000 0.810 184 L CB 0.700 41.860 42.059 -1.499 0.000 1.193 184 L HN 0.529 nan 8.230 nan 0.000 0.425 185 T N 5.764 120.139 114.554 -0.299 0.000 2.918 185 T HA 0.771 5.107 4.350 -0.022 0.000 0.286 185 T C -0.194 174.418 174.700 -0.145 0.000 1.026 185 T CA -0.410 61.567 62.100 -0.204 0.000 1.031 185 T CB 1.457 70.237 68.868 -0.147 0.000 1.046 185 T HN 0.543 nan 8.240 nan 0.000 0.479 186 L N 0.487 121.648 121.223 -0.105 0.000 2.461 186 L HA 0.671 4.998 4.340 -0.022 0.000 0.242 186 L C -0.236 176.622 176.870 -0.021 0.000 1.143 186 L CA -1.325 53.492 54.840 -0.038 0.000 0.984 186 L CB 1.845 43.918 42.059 0.024 0.000 1.573 186 L HN 0.721 nan 8.230 nan 0.000 0.404 187 T N -3.289 111.281 114.554 0.026 0.000 2.856 187 T HA 0.282 4.618 4.350 -0.022 0.000 0.283 187 T C 0.505 175.253 174.700 0.081 0.000 1.008 187 T CA -0.710 61.410 62.100 0.032 0.000 0.997 187 T CB 2.206 71.095 68.868 0.034 0.000 0.992 187 T HN 0.674 nan 8.240 nan 0.000 0.454 188 K N 1.711 122.153 120.400 0.069 0.000 2.071 188 K HA -0.324 3.983 4.320 -0.022 0.000 0.217 188 K C 1.158 177.853 176.600 0.158 0.000 1.054 188 K CA 2.804 59.164 56.287 0.123 0.000 0.937 188 K CB -0.597 31.951 32.500 0.079 0.000 0.719 188 K HN 0.768 nan 8.250 nan 0.000 0.454 189 D N 0.151 120.614 120.400 0.105 0.000 2.116 189 D HA -0.177 4.450 4.640 -0.022 0.000 0.193 189 D C 1.792 178.167 176.300 0.124 0.000 0.998 189 D CA 1.927 55.984 54.000 0.095 0.000 0.836 189 D CB -0.070 40.769 40.800 0.065 0.000 0.951 189 D HN 0.487 nan 8.370 nan 0.000 0.449 190 E N -0.657 119.627 120.200 0.139 0.000 2.072 190 E HA -0.195 4.142 4.350 -0.022 0.000 0.191 190 E C 1.858 178.616 176.600 0.264 0.000 0.985 190 E CA 0.617 57.120 56.400 0.172 0.000 0.801 190 E CB -0.217 29.553 29.700 0.117 0.000 0.750 190 E HN 0.384 nan 8.360 nan 0.000 0.452 191 Y N 2.375 122.756 120.300 0.134 0.000 2.224 191 Y HA -0.192 4.345 4.550 -0.021 0.000 0.289 191 Y C 2.006 178.049 175.900 0.237 0.000 1.146 191 Y CA 1.360 59.568 58.100 0.179 0.000 1.182 191 Y CB 0.079 38.563 38.460 0.040 0.000 0.983 191 Y HN -0.080 nan 8.280 nan 0.000 0.524 192 E N 0.803 121.051 120.200 0.080 0.000 2.118 192 E HA -0.225 4.111 4.350 -0.022 0.000 0.195 192 E C 1.950 178.544 176.600 -0.009 0.000 0.992 192 E CA 1.645 58.036 56.400 -0.014 0.000 0.804 192 E CB -0.429 29.302 29.700 0.051 0.000 0.741 192 E HN 0.706 nan 8.360 nan 0.000 0.458 193 R N 0.526 121.072 120.500 0.077 0.000 2.328 193 R HA 0.070 4.397 4.340 -0.022 0.000 0.200 193 R C -0.045 176.111 176.300 -0.240 0.000 0.983 193 R CA 0.349 56.437 56.100 -0.019 0.000 1.062 193 R CB -0.201 30.098 30.300 -0.002 0.000 0.956 193 R HN 0.138 nan 8.270 nan 0.000 0.479 194 H N -1.496 117.540 119.070 -0.057 0.000 2.946 194 H HA 0.307 4.850 4.556 -0.022 0.000 0.365 194 H C -0.190 175.065 175.328 -0.121 0.000 1.197 194 H CA -1.014 54.958 56.048 -0.127 0.000 1.131 194 H CB 1.512 31.134 29.762 -0.233 0.000 1.849 194 H HN -0.147 nan 8.280 nan 0.000 0.555 195 N N -0.368 118.283 118.700 -0.081 0.000 2.503 195 N HA 0.066 4.793 4.740 -0.022 0.000 0.210 195 N C -0.473 174.958 175.510 -0.132 0.000 1.077 195 N CA 0.344 53.368 53.050 -0.043 0.000 0.855 195 N CB 0.771 39.233 38.487 -0.040 0.000 1.323 195 N HN 0.391 nan 8.380 nan 0.000 0.452 196 S N 0.527 116.044 115.700 -0.305 0.000 2.499 196 S HA 0.439 4.896 4.470 -0.022 0.000 0.279 196 S C -1.251 172.920 174.600 -0.714 0.000 1.219 196 S CA -0.233 57.754 58.200 -0.356 0.000 1.062 196 S CB 0.725 63.793 63.200 -0.220 0.000 0.978 196 S HN 0.172 nan 8.310 nan 0.000 0.489 197 Y N 0.950 121.000 120.300 -0.416 0.000 2.346 197 Y HA 0.410 4.947 4.550 -0.022 0.000 0.332 197 Y C 0.346 176.119 175.900 -0.211 0.000 0.985 197 Y CA -0.635 57.258 58.100 -0.345 0.000 1.112 197 Y CB 1.949 40.006 38.460 -0.671 0.000 1.170 197 Y HN 0.471 nan 8.280 nan 0.000 0.447 198 T N 2.334 116.912 114.554 0.039 0.000 2.863 198 T HA 0.373 4.710 4.350 -0.022 0.000 0.285 198 T C -1.345 173.263 174.700 -0.152 0.000 1.009 198 T CA -0.574 61.506 62.100 -0.034 0.000 0.989 198 T CB 1.400 70.224 68.868 -0.074 0.000 1.004 198 T HN 0.701 nan 8.240 nan 0.000 0.455 199 c N 4.914 123.315 118.600 -0.332 0.000 2.321 199 c HA 0.675 5.232 4.570 -0.022 0.000 0.323 199 c C -0.312 173.533 174.090 -0.408 0.000 1.191 199 c CA -0.497 55.406 56.329 -0.711 0.000 1.455 199 c CB -1.245 40.764 42.510 -0.835 0.000 2.083 199 c HN 1.035 nan 8.230 nan 0.000 0.442 200 E N 4.719 124.705 120.200 -0.356 0.000 2.266 200 E HA 0.817 5.153 4.350 -0.022 0.000 0.268 200 E C -1.054 175.420 176.600 -0.209 0.000 0.879 200 E CA -0.684 55.584 56.400 -0.219 0.000 0.762 200 E CB 1.962 31.576 29.700 -0.144 0.000 1.199 200 E HN 0.770 nan 8.360 nan 0.000 0.422 201 A N 2.050 124.773 122.820 -0.162 0.000 2.422 201 A HA 0.596 4.903 4.320 -0.022 0.000 0.302 201 A C -0.466 177.072 177.584 -0.076 0.000 1.041 201 A CA -0.746 51.212 52.037 -0.133 0.000 0.708 201 A CB 1.723 20.616 19.000 -0.179 0.000 1.257 201 A HN 0.706 nan 8.150 nan 0.000 0.414 202 T N 0.134 114.663 114.554 -0.042 0.000 2.767 202 T HA 0.639 4.976 4.350 -0.022 0.000 0.288 202 T C -0.387 174.330 174.700 0.028 0.000 0.963 202 T CA -0.351 61.743 62.100 -0.010 0.000 1.019 202 T CB 0.713 69.571 68.868 -0.017 0.000 0.923 202 T HN 0.773 nan 8.240 nan 0.000 0.468 203 H N 1.871 120.904 119.070 -0.062 0.000 2.895 203 H HA 0.362 4.906 4.556 -0.020 0.000 0.373 203 H C 0.780 176.099 175.328 -0.015 0.000 1.174 203 H CA -0.818 55.201 56.048 -0.047 0.000 1.144 203 H CB 2.401 32.112 29.762 -0.084 0.000 1.793 203 H HN 0.787 nan 8.280 nan 0.000 0.551 204 K N 1.049 121.217 120.400 -0.386 0.000 2.107 204 K HA -0.176 4.131 4.320 -0.022 0.000 0.211 204 K C 1.158 177.829 176.600 0.117 0.000 1.049 204 K CA 2.419 58.627 56.287 -0.132 0.000 0.927 204 K CB -0.333 32.029 32.500 -0.231 0.000 0.714 204 K HN 0.690 nan 8.250 nan 0.000 0.452 205 T N -0.920 113.876 114.554 0.404 0.000 3.438 205 T HA -0.040 4.297 4.350 -0.022 0.000 0.263 205 T C 0.221 174.999 174.700 0.131 0.000 1.199 205 T CA 0.438 62.685 62.100 0.246 0.000 1.019 205 T CB -0.774 68.220 68.868 0.210 0.000 0.942 205 T HN 0.319 nan 8.240 nan 0.000 0.562 206 S N -1.276 114.485 115.700 0.102 0.000 2.608 206 S HA 0.371 4.828 4.470 -0.022 0.000 0.285 206 S C 0.340 174.960 174.600 0.033 0.000 1.108 206 S CA -0.340 57.892 58.200 0.054 0.000 0.858 206 S CB 0.978 64.204 63.200 0.043 0.000 1.077 206 S HN 0.287 nan 8.310 nan 0.000 0.450 207 T N -1.042 113.523 114.554 0.019 0.000 3.100 207 T HA 0.310 4.647 4.350 -0.022 0.000 0.253 207 T C 0.755 175.456 174.700 0.002 0.000 1.118 207 T CA 0.542 62.646 62.100 0.008 0.000 1.058 207 T CB -0.526 68.346 68.868 0.006 0.000 0.953 207 T HN 1.275 nan 8.240 nan 0.000 0.515 208 S N 2.022 117.724 115.700 0.003 0.000 2.519 208 S HA 0.568 5.025 4.470 -0.022 0.000 0.309 208 S C -3.097 171.498 174.600 -0.009 0.000 1.100 208 S CA -1.762 56.435 58.200 -0.005 0.000 1.059 208 S CB 1.634 64.830 63.200 -0.006 0.000 1.008 208 S HN 0.078 nan 8.310 nan 0.000 0.478 209 P HA 0.088 nan 4.420 nan 0.000 0.261 209 P C -0.621 176.654 177.300 -0.041 0.000 1.183 209 P CA -0.217 62.864 63.100 -0.031 0.000 0.761 209 P CB 0.066 31.742 31.700 -0.040 0.000 0.785 210 I N 4.492 125.032 120.570 -0.049 0.000 2.664 210 I HA -0.045 4.112 4.170 -0.022 0.000 0.284 210 I C 1.028 177.095 176.117 -0.083 0.000 1.154 210 I CA 0.350 61.613 61.300 -0.061 0.000 1.402 210 I CB 0.051 38.004 38.000 -0.078 0.000 1.395 210 I HN 0.140 nan 8.210 nan 0.000 0.545 211 V N 7.396 127.268 119.914 -0.070 0.000 2.732 211 V HA 0.742 4.849 4.120 -0.022 0.000 0.310 211 V C -0.444 175.605 176.094 -0.075 0.000 1.053 211 V CA -0.591 61.660 62.300 -0.081 0.000 0.957 211 V CB 1.889 33.675 31.823 -0.061 0.000 1.018 211 V HN 0.782 nan 8.190 nan 0.000 0.452 212 K N 3.440 123.787 120.400 -0.089 0.000 2.616 212 K HA 0.642 4.949 4.320 -0.022 0.000 0.255 212 K C -1.047 175.530 176.600 -0.038 0.000 0.995 212 K CA 0.144 56.394 56.287 -0.063 0.000 0.860 212 K CB 1.817 34.266 32.500 -0.085 0.000 1.264 212 K HN 1.042 nan 8.250 nan 0.000 0.451 213 S N 2.089 117.798 115.700 0.015 0.000 2.671 213 S HA 0.890 5.346 4.470 -0.022 0.000 0.277 213 S C -1.138 173.559 174.600 0.162 0.000 1.165 213 S CA -0.906 57.323 58.200 0.049 0.000 0.822 213 S CB 1.101 64.285 63.200 -0.026 0.000 1.150 213 S HN 0.680 nan 8.310 nan 0.000 0.479 214 F N -0.809 119.203 119.950 0.103 0.000 2.619 214 F HA 0.684 5.198 4.527 -0.022 0.000 0.308 214 F C -1.528 174.368 175.800 0.160 0.000 1.097 214 F CA -1.031 57.031 58.000 0.104 0.000 0.953 214 F CB 1.094 40.151 39.000 0.094 0.000 1.287 214 F HN 0.533 nan 8.300 nan 0.000 0.446 215 N N 2.835 121.733 118.700 0.331 0.000 2.426 215 N HA 0.275 5.002 4.740 -0.022 0.000 0.275 215 N C -0.642 175.133 175.510 0.442 0.000 1.019 215 N CA -0.638 52.544 53.050 0.220 0.000 0.941 215 N CB 2.035 40.596 38.487 0.124 0.000 1.123 215 N HN 0.756 nan 8.380 nan 0.000 0.486 216 R N 1.651 122.396 120.500 0.408 0.000 2.698 216 R HA -0.099 4.228 4.340 -0.022 0.000 0.266 216 R C -0.202 176.233 176.300 0.225 0.000 1.026 216 R CA 0.249 56.606 56.100 0.429 0.000 1.102 216 R CB 0.003 30.437 30.300 0.223 0.000 0.978 216 R HN 0.575 nan 8.270 nan 0.000 0.436 217 N N 1.741 120.551 118.700 0.184 0.000 2.725 217 N HA -0.221 4.506 4.740 -0.022 0.000 0.251 217 N C -1.699 173.868 175.510 0.094 0.000 1.031 217 N CA 1.734 54.849 53.050 0.107 0.000 0.720 217 N CB -0.737 37.794 38.487 0.074 0.000 0.930 217 N HN 0.655 nan 8.380 nan 0.000 0.543 218 E N -1.264 119.003 120.200 0.112 0.000 2.388 218 E HA 0.304 4.641 4.350 -0.022 0.000 0.289 218 E C -0.671 175.981 176.600 0.086 0.000 0.944 218 E CA -0.779 55.675 56.400 0.091 0.000 0.792 218 E CB 1.129 30.888 29.700 0.099 0.000 1.239 218 E HN 0.168 nan 8.360 nan 0.000 0.412 219 C N 0.000 119.333 119.300 0.055 0.000 2.653 219 C HA 0.000 4.447 4.460 -0.022 0.000 0.325 219 C CA 0.000 59.042 59.018 0.040 0.000 1.963 219 C CB 0.000 27.755 27.740 0.025 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568