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 1lo0_1_X DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQVS IFcTSSQTIV HTNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVETEDLGI YYcFQGSHFP DATA SEQUENCE LAFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEXC 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 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.812 40.800 0.021 0.000 0.688 2 V N 2.496 122.405 119.914 -0.008 0.000 2.364 2 V HA 0.439 4.559 4.120 0.000 0.000 0.272 2 V C -0.008 176.081 176.094 -0.008 0.000 1.036 2 V CA -0.521 61.773 62.300 -0.009 0.000 0.880 2 V CB 0.739 32.564 31.823 0.004 0.000 0.991 2 V HN 0.364 nan 8.190 nan 0.000 0.460 3 L N 5.757 126.987 121.223 0.010 0.000 2.309 3 L HA 0.586 4.926 4.340 0.000 0.000 0.282 3 L C -0.193 176.696 176.870 0.032 0.000 1.036 3 L CA -0.516 54.339 54.840 0.025 0.000 0.806 3 L CB 1.464 43.546 42.059 0.037 0.000 1.220 3 L HN 0.406 nan 8.230 nan 0.000 0.429 4 M N 2.230 121.852 119.600 0.036 0.000 2.180 4 M HA 0.335 4.815 4.480 0.000 0.000 0.350 4 M C -0.335 176.020 176.300 0.091 0.000 1.125 4 M CA -0.293 55.036 55.300 0.049 0.000 1.031 4 M CB 1.121 33.725 32.600 0.007 0.000 1.623 4 M HN 0.444 nan 8.290 nan 0.000 0.451 5 T N 3.653 118.271 114.554 0.107 0.000 2.772 5 T HA 0.453 4.803 4.350 0.000 0.000 0.288 5 T C -0.023 174.770 174.700 0.154 0.000 0.994 5 T CA -0.561 61.609 62.100 0.117 0.000 0.951 5 T CB 1.318 70.245 68.868 0.098 0.000 0.933 5 T HN 0.493 nan 8.240 nan 0.000 0.447 6 Q N 1.980 121.877 119.800 0.161 0.000 2.245 6 Q HA 0.663 5.003 4.340 0.000 0.000 0.256 6 Q C -0.374 175.736 176.000 0.184 0.000 0.942 6 Q CA -0.740 55.185 55.803 0.203 0.000 0.896 6 Q CB 1.551 30.413 28.738 0.206 0.000 1.272 6 Q HN 0.810 nan 8.270 nan 0.000 0.442 7 T N -0.397 114.298 114.554 0.235 0.000 2.993 7 T HA 0.565 4.915 4.350 0.000 0.000 0.312 7 T C -2.825 172.036 174.700 0.267 0.000 1.115 7 T CA -1.590 60.636 62.100 0.210 0.000 1.027 7 T CB 1.877 70.853 68.868 0.181 0.000 1.116 7 T HN 0.314 nan 8.240 nan 0.000 0.464 8 P HA 0.427 nan 4.420 nan 0.000 0.280 8 P C 0.604 177.955 177.300 0.086 0.000 1.272 8 P CA -0.896 62.271 63.100 0.111 0.000 0.819 8 P CB 1.500 33.252 31.700 0.086 0.000 1.122 9 L N -0.852 120.404 121.223 0.054 0.000 2.478 9 L HA 0.053 4.393 4.340 0.000 0.000 0.223 9 L C 1.223 178.108 176.870 0.024 0.000 1.140 9 L CA 1.122 55.983 54.840 0.036 0.000 0.842 9 L CB -0.152 41.914 42.059 0.013 0.000 0.953 9 L HN 0.415 nan 8.230 nan 0.000 0.452 10 S N 0.208 115.925 115.700 0.027 0.000 2.689 10 S HA 0.400 4.871 4.470 0.000 0.000 0.274 10 S C -1.222 173.404 174.600 0.043 0.000 1.176 10 S CA -0.617 57.600 58.200 0.030 0.000 1.014 10 S CB 1.334 64.530 63.200 -0.007 0.000 1.071 10 S HN 0.042 nan 8.310 nan 0.000 0.478 11 L N 7.537 128.793 121.223 0.056 0.000 2.301 11 L HA 0.663 5.003 4.340 0.000 0.000 0.278 11 L C -2.490 174.424 176.870 0.074 0.000 1.022 11 L CA -1.745 53.125 54.840 0.051 0.000 0.854 11 L CB 1.419 43.486 42.059 0.014 0.000 1.226 11 L HN 0.395 nan 8.230 nan 0.000 0.429 12 P HA 0.267 nan 4.420 nan 0.000 0.282 12 P C -0.969 176.393 177.300 0.104 0.000 1.262 12 P CA -0.079 63.108 63.100 0.145 0.000 0.773 12 P CB 1.484 33.306 31.700 0.204 0.000 0.879 13 V N 0.598 120.565 119.914 0.087 0.000 3.141 13 V HA 0.729 4.849 4.120 0.000 0.000 0.312 13 V C -0.293 175.824 176.094 0.038 0.000 1.157 13 V CA -0.989 61.339 62.300 0.047 0.000 1.041 13 V CB 1.898 33.730 31.823 0.016 0.000 1.071 13 V HN 0.414 nan 8.190 nan 0.000 0.441 14 S N 1.867 117.577 115.700 0.016 0.000 2.501 14 S HA 0.718 5.189 4.470 0.000 0.000 0.301 14 S C -0.281 174.316 174.600 -0.005 0.000 1.096 14 S CA -0.661 57.541 58.200 0.004 0.000 1.063 14 S CB 1.320 64.519 63.200 -0.001 0.000 1.042 14 S HN 0.724 nan 8.310 nan 0.000 0.494 15 L N 2.145 123.364 121.223 -0.007 0.000 2.514 15 L HA 0.339 4.679 4.340 0.000 0.000 0.280 15 L C 1.538 178.396 176.870 -0.020 0.000 1.223 15 L CA 0.657 55.491 54.840 -0.011 0.000 0.864 15 L CB -0.207 41.848 42.059 -0.007 0.000 1.118 15 L HN 1.090 nan 8.230 nan 0.000 0.494 16 G N 1.169 109.950 108.800 -0.031 0.000 2.213 16 G HA2 -0.219 3.741 3.960 0.000 0.000 0.236 16 G HA3 -0.219 3.741 3.960 0.000 0.000 0.236 16 G C 0.014 174.886 174.900 -0.045 0.000 0.991 16 G CA -0.264 44.814 45.100 -0.037 0.000 0.629 16 G HN 0.612 nan 8.290 nan 0.000 0.517 17 D N 0.793 121.166 120.400 -0.045 0.000 2.382 17 D HA 0.440 5.080 4.640 0.000 0.000 0.245 17 D C 0.578 176.831 176.300 -0.079 0.000 1.120 17 D CA 0.199 54.169 54.000 -0.050 0.000 0.890 17 D CB 0.965 41.743 40.800 -0.037 0.000 1.201 17 D HN 0.495 nan 8.370 nan 0.000 0.433 18 Q N 1.659 121.413 119.800 -0.077 0.000 2.331 18 Q HA 0.450 4.790 4.340 0.000 0.000 0.257 18 Q C -0.940 174.997 176.000 -0.104 0.000 0.957 18 Q CA -0.677 55.065 55.803 -0.102 0.000 0.923 18 Q CB 0.886 29.575 28.738 -0.081 0.000 1.212 18 Q HN 0.379 nan 8.270 nan 0.000 0.443 19 V N 0.694 120.517 119.914 -0.152 0.000 2.960 19 V HA 0.830 4.950 4.120 0.000 0.000 0.315 19 V C -0.789 175.159 176.094 -0.243 0.000 1.087 19 V CA -0.616 61.584 62.300 -0.167 0.000 0.982 19 V CB 2.315 34.031 31.823 -0.178 0.000 1.039 19 V HN 0.673 nan 8.190 nan 0.000 0.437 20 S N 3.379 118.913 115.700 -0.277 0.000 2.672 20 S HA 0.696 5.167 4.470 0.000 0.000 0.291 20 S C -0.664 173.423 174.600 -0.856 0.000 1.145 20 S CA -0.388 57.511 58.200 -0.501 0.000 1.013 20 S CB 1.028 64.022 63.200 -0.344 0.000 1.017 20 S HN 0.720 nan 8.310 nan 0.000 0.487 21 I N 3.778 123.803 120.570 -0.908 0.000 2.412 21 I HA 0.525 4.695 4.170 0.000 0.000 0.296 21 I C -1.082 174.543 176.117 -0.819 0.000 0.987 21 I CA -0.615 60.243 61.300 -0.736 0.000 1.180 21 I CB 1.160 38.890 38.000 -0.449 0.000 1.340 21 I HN 0.477 nan 8.210 nan 0.000 0.455 22 F N 4.430 124.478 119.950 0.163 0.000 2.523 22 F HA 0.617 5.144 4.527 0.000 0.000 0.329 22 F C -0.003 176.018 175.800 0.368 0.000 1.061 22 F CA -0.897 57.260 58.000 0.261 0.000 0.967 22 F CB 1.528 40.612 39.000 0.139 0.000 1.218 22 F HN 0.324 nan 8.300 nan 0.000 0.480 23 c N 1.120 120.062 118.600 0.569 0.000 2.608 23 c HA 0.781 5.351 4.570 0.000 0.000 0.325 23 c C -0.953 173.358 174.090 0.367 0.000 1.147 23 c CA -0.099 56.471 56.329 0.401 0.000 1.359 23 c CB 0.697 43.374 42.510 0.279 0.000 1.912 23 c HN 0.896 nan 8.230 nan 0.000 0.466 24 T N 4.343 119.050 114.554 0.254 0.000 2.807 24 T HA 0.591 4.941 4.350 0.000 0.000 0.279 24 T C -0.155 174.654 174.700 0.182 0.000 0.993 24 T CA -0.277 61.945 62.100 0.204 0.000 0.970 24 T CB 1.464 70.405 68.868 0.122 0.000 0.950 24 T HN 0.904 nan 8.240 nan 0.000 0.441 25 S N 1.343 117.174 115.700 0.218 0.000 2.578 25 S HA 0.318 4.788 4.470 0.000 0.000 0.283 25 S C 1.586 176.246 174.600 0.099 0.000 1.195 25 S CA -0.483 57.809 58.200 0.153 0.000 1.050 25 S CB 1.382 64.704 63.200 0.203 0.000 1.012 25 S HN 0.741 nan 8.310 nan 0.000 0.511 26 S N 1.033 116.770 115.700 0.061 0.000 2.465 26 S HA -0.089 4.381 4.470 0.000 0.000 0.241 26 S C 0.596 175.215 174.600 0.031 0.000 1.000 26 S CA 0.750 58.973 58.200 0.038 0.000 0.964 26 S CB -0.915 62.299 63.200 0.022 0.000 0.763 26 S HN 0.982 nan 8.310 nan 0.000 0.512 27 Q N -0.719 119.108 119.800 0.045 0.000 2.804 27 Q HA 0.333 4.673 4.340 0.000 0.000 0.302 27 Q C -1.150 174.900 176.000 0.085 0.000 0.885 27 Q CA -0.838 54.987 55.803 0.037 0.000 0.759 27 Q CB 0.148 28.880 28.738 -0.009 0.000 1.465 27 Q HN 0.202 nan 8.270 nan 0.000 0.432 28 T N -0.674 113.930 114.554 0.083 0.000 2.934 28 T HA 0.329 4.679 4.350 0.000 0.000 0.306 28 T C 0.741 175.574 174.700 0.221 0.000 1.042 28 T CA -0.172 62.014 62.100 0.143 0.000 1.145 28 T CB -0.281 68.651 68.868 0.107 0.000 0.982 28 T HN 0.586 nan 8.240 nan 0.000 0.544 29 I N 0.115 120.823 120.570 0.230 0.000 2.886 29 I HA 0.535 4.706 4.170 0.000 0.000 0.311 29 I C -0.961 175.151 176.117 -0.008 0.000 1.287 29 I CA -1.156 60.235 61.300 0.152 0.000 0.995 29 I CB 0.494 38.484 38.000 -0.016 0.000 1.962 29 I HN 0.284 nan 8.210 nan 0.000 0.586 30 V N 2.980 122.931 119.914 0.061 0.000 2.370 30 V HA 0.300 4.421 4.120 0.000 0.000 0.283 30 V C 0.471 176.530 176.094 -0.059 0.000 1.023 30 V CA -0.483 61.814 62.300 -0.005 0.000 0.857 30 V CB 1.061 32.916 31.823 0.053 0.000 0.985 30 V HN 0.524 nan 8.190 nan 0.000 0.443 31 H N 3.536 122.518 119.070 -0.147 0.000 2.836 31 H HA -0.003 4.553 4.556 0.000 0.000 0.368 31 H C 1.490 176.823 175.328 0.008 0.000 1.164 31 H CA 0.992 56.994 56.048 -0.077 0.000 1.425 31 H CB 1.684 31.527 29.762 0.135 0.000 1.414 31 H HN 0.865 nan 8.280 nan 0.000 0.614 32 T N -0.060 114.369 114.554 -0.208 0.000 2.977 32 T HA -0.190 4.160 4.350 0.000 0.000 0.271 32 T C 1.220 176.024 174.700 0.173 0.000 1.105 32 T CA 1.386 63.486 62.100 0.001 0.000 1.116 32 T CB -0.431 68.396 68.868 -0.068 0.000 0.878 32 T HN 0.785 nan 8.240 nan 0.000 0.509 33 N N 0.423 119.375 118.700 0.420 0.000 2.383 33 N HA 0.288 5.028 4.740 0.000 0.000 0.192 33 N C 1.610 177.199 175.510 0.132 0.000 1.141 33 N CA 0.162 53.360 53.050 0.246 0.000 0.851 33 N CB -0.061 38.558 38.487 0.221 0.000 0.976 33 N HN 0.513 nan 8.380 nan 0.000 0.465 34 G N 0.357 109.228 108.800 0.119 0.000 2.217 34 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 34 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 34 G C -0.304 174.583 174.900 -0.023 0.000 0.990 34 G CA -0.282 44.843 45.100 0.043 0.000 0.627 34 G HN 0.424 nan 8.290 nan 0.000 0.522 35 N N 0.825 119.474 118.700 -0.085 0.000 2.515 35 N HA 0.479 5.219 4.740 0.000 0.000 0.279 35 N C -0.445 174.816 175.510 -0.414 0.000 1.164 35 N CA 0.429 53.290 53.050 -0.314 0.000 0.982 35 N CB 1.060 39.202 38.487 -0.574 0.000 1.170 35 N HN 0.124 nan 8.380 nan 0.000 0.474 36 T N 2.373 116.673 114.554 -0.422 0.000 2.801 36 T HA 0.223 4.573 4.350 0.000 0.000 0.306 36 T C -0.063 174.365 174.700 -0.452 0.000 1.020 36 T CA -0.285 61.618 62.100 -0.329 0.000 0.948 36 T CB -0.214 68.566 68.868 -0.146 0.000 0.962 36 T HN 0.260 nan 8.240 nan 0.000 0.465 37 Y N 3.010 123.204 120.300 -0.176 0.000 2.930 37 Y HA 0.353 4.903 4.550 0.000 0.000 0.386 37 Y C 0.261 176.012 175.900 -0.248 0.000 1.185 37 Y CA -0.947 57.055 58.100 -0.164 0.000 1.922 37 Y CB -0.360 38.004 38.460 -0.160 0.000 2.006 37 Y HN 0.474 nan 8.280 nan 0.000 0.431 38 L N 1.608 122.699 121.223 -0.219 0.000 2.264 38 L HA 0.417 4.757 4.340 0.000 0.000 0.289 38 L C -0.459 176.304 176.870 -0.178 0.000 1.044 38 L CA -0.104 54.519 54.840 -0.362 0.000 0.807 38 L CB 0.716 42.379 42.059 -0.660 0.000 1.192 38 L HN 0.268 nan 8.230 nan 0.000 0.425 39 E N 3.467 123.595 120.200 -0.120 0.000 2.244 39 E HA 0.433 4.783 4.350 0.000 0.000 0.266 39 E C -1.794 174.596 176.600 -0.348 0.000 0.914 39 E CA -0.338 55.990 56.400 -0.121 0.000 0.794 39 E CB 1.439 31.144 29.700 0.009 0.000 1.210 39 E HN 0.488 nan 8.360 nan 0.000 0.414 40 W N 1.538 122.673 121.300 -0.275 0.000 2.587 40 W HA 0.444 5.104 4.660 0.000 0.000 0.324 40 W C -1.056 175.223 176.519 -0.400 0.000 1.040 40 W CA -0.390 56.875 57.345 -0.133 0.000 1.222 40 W CB 1.029 30.506 29.460 0.028 0.000 1.381 40 W HN 0.444 nan 8.180 nan 0.000 0.483 41 Y N 3.051 123.615 120.300 0.440 0.000 2.499 41 Y HA 0.631 5.181 4.550 0.000 0.000 0.347 41 Y C -0.635 175.391 175.900 0.211 0.000 0.987 41 Y CA -1.405 56.852 58.100 0.262 0.000 1.044 41 Y CB 1.770 40.351 38.460 0.202 0.000 1.245 41 Y HN 0.171 nan 8.280 nan 0.000 0.461 42 L N 3.142 124.451 121.223 0.143 0.000 2.349 42 L HA 0.526 4.866 4.340 0.000 0.000 0.278 42 L C -1.016 175.829 176.870 -0.041 0.000 0.996 42 L CA -0.553 54.174 54.840 -0.188 0.000 0.825 42 L CB 1.814 43.575 42.059 -0.495 0.000 1.243 42 L HN 0.729 nan 8.230 nan 0.000 0.412 43 Q N 3.861 123.663 119.800 0.004 0.000 2.348 43 Q HA 0.386 4.726 4.340 0.000 0.000 0.265 43 Q C -1.022 174.974 176.000 -0.005 0.000 0.998 43 Q CA -0.855 54.975 55.803 0.045 0.000 0.831 43 Q CB 1.348 30.181 28.738 0.160 0.000 1.251 43 Q HN 0.570 nan 8.270 nan 0.000 0.456 44 K N 4.954 125.346 120.400 -0.013 0.000 2.174 44 K HA 0.347 4.667 4.320 0.000 0.000 0.275 44 K C -2.393 174.216 176.600 0.014 0.000 1.015 44 K CA -1.910 54.374 56.287 -0.004 0.000 0.933 44 K CB 0.810 33.309 32.500 -0.002 0.000 1.025 44 K HN 0.419 nan 8.250 nan 0.000 0.463 45 P HA -0.056 nan 4.420 nan 0.000 0.259 45 P C 0.340 177.651 177.300 0.019 0.000 1.163 45 P CA 1.009 64.126 63.100 0.028 0.000 0.760 45 P CB 0.368 32.087 31.700 0.031 0.000 0.762 46 G N 2.151 110.962 108.800 0.017 0.000 2.179 46 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 46 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 46 G C 0.047 174.948 174.900 0.002 0.000 0.977 46 G CA 0.124 45.229 45.100 0.009 0.000 0.641 46 G HN 0.623 nan 8.290 nan 0.000 0.533 47 Q N -0.112 119.689 119.800 0.002 0.000 2.495 47 Q HA 0.675 5.015 4.340 0.000 0.000 0.283 47 Q C 0.364 176.354 176.000 -0.016 0.000 1.097 47 Q CA -0.248 55.551 55.803 -0.006 0.000 0.836 47 Q CB 1.714 30.450 28.738 -0.002 0.000 1.426 47 Q HN 0.527 nan 8.270 nan 0.000 0.459 48 S N -0.066 115.618 115.700 -0.028 0.000 2.632 48 S HA 0.497 4.967 4.470 0.000 0.000 0.267 48 S C -2.466 172.107 174.600 -0.046 0.000 1.276 48 S CA -1.243 56.924 58.200 -0.054 0.000 0.998 48 S CB 0.457 63.619 63.200 -0.064 0.000 0.953 48 S HN 0.241 nan 8.310 nan 0.000 0.547 49 P HA 0.266 nan 4.420 nan 0.000 0.269 49 P C -0.792 176.519 177.300 0.019 0.000 1.209 49 P CA -0.219 62.858 63.100 -0.039 0.000 0.776 49 P CB 0.328 31.922 31.700 -0.177 0.000 0.876 50 K N 1.717 122.184 120.400 0.111 0.000 2.371 50 K HA 0.429 4.749 4.320 0.000 0.000 0.251 50 K C -0.813 175.922 176.600 0.226 0.000 0.934 50 K CA -1.160 55.205 56.287 0.131 0.000 0.798 50 K CB 1.851 34.388 32.500 0.061 0.000 1.204 50 K HN 0.244 nan 8.250 nan 0.000 0.427 51 L N 3.482 124.813 121.223 0.181 0.000 2.453 51 L HA 0.085 4.425 4.340 0.000 0.000 0.272 51 L C 0.132 177.028 176.870 0.042 0.000 1.182 51 L CA 0.648 55.487 54.840 -0.002 0.000 0.858 51 L CB 0.198 42.091 42.059 -0.277 0.000 1.120 51 L HN 0.746 nan 8.230 nan 0.000 0.474 52 L N 4.483 125.700 121.223 -0.011 0.000 2.675 52 L HA 0.339 4.679 4.340 0.000 0.000 0.178 52 L C -0.192 176.773 176.870 0.159 0.000 1.135 52 L CA -0.223 54.644 54.840 0.044 0.000 0.855 52 L CB 0.148 42.192 42.059 -0.025 0.000 1.235 52 L HN 0.402 nan 8.230 nan 0.000 0.499 53 I N -0.063 120.595 120.570 0.146 0.000 2.569 53 I HA 0.313 4.483 4.170 0.000 0.000 0.296 53 I C -1.095 175.114 176.117 0.152 0.000 1.028 53 I CA -0.640 60.763 61.300 0.171 0.000 1.082 53 I CB 1.721 39.855 38.000 0.222 0.000 1.264 53 I HN 0.064 nan 8.210 nan 0.000 0.429 54 Y N 1.932 122.269 120.300 0.062 0.000 2.545 54 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 54 Y C 0.140 176.062 175.900 0.036 0.000 1.002 54 Y CA -1.759 56.355 58.100 0.023 0.000 1.039 54 Y CB 1.186 39.653 38.460 0.011 0.000 1.271 54 Y HN 0.577 nan 8.280 nan 0.000 0.467 55 K N 2.662 123.088 120.400 0.044 0.000 3.257 55 K HA -0.236 4.084 4.320 0.000 0.000 0.270 55 K C 0.241 176.768 176.600 -0.122 0.000 0.984 55 K CA 0.858 57.088 56.287 -0.096 0.000 0.739 55 K CB -1.375 31.068 32.500 -0.095 0.000 1.351 55 K HN 0.894 nan 8.250 nan 0.000 0.463 56 V N -2.972 116.907 119.914 -0.058 0.000 0.582 56 V HA -0.479 3.641 4.120 0.000 0.000 0.092 56 V C 1.415 177.558 176.094 0.081 0.000 1.874 56 V CA 2.642 64.974 62.300 0.053 0.000 3.418 56 V CB -1.382 30.489 31.823 0.080 0.000 0.707 56 V HN 0.789 nan 8.190 nan 0.000 0.732 57 S N -0.570 115.117 115.700 -0.023 0.000 2.559 57 S HA 0.237 4.707 4.470 0.000 0.000 0.226 57 S C 0.306 174.830 174.600 -0.127 0.000 1.000 57 S CA 0.121 58.299 58.200 -0.037 0.000 0.948 57 S CB -0.032 63.158 63.200 -0.016 0.000 0.870 57 S HN 0.727 nan 8.310 nan 0.000 0.497 58 N N 3.269 121.774 118.700 -0.325 0.000 2.401 58 N HA 0.135 4.875 4.740 0.000 0.000 0.255 58 N C -0.444 174.877 175.510 -0.315 0.000 1.110 58 N CA -0.044 52.708 53.050 -0.496 0.000 0.949 58 N CB 0.966 38.724 38.487 -1.215 0.000 1.110 58 N HN 0.405 nan 8.380 nan 0.000 0.490 59 R N 2.609 123.087 120.500 -0.037 0.000 2.401 59 R HA 0.064 4.404 4.340 0.000 0.000 0.299 59 R C -0.381 176.095 176.300 0.293 0.000 1.064 59 R CA -0.386 55.788 56.100 0.122 0.000 1.000 59 R CB 0.252 30.616 30.300 0.107 0.000 0.973 59 R HN 0.291 nan 8.270 nan 0.000 0.438 60 F N 4.166 124.242 119.950 0.210 0.000 2.538 60 F HA 0.038 4.565 4.527 0.000 0.000 0.371 60 F C 0.147 176.025 175.800 0.129 0.000 1.087 60 F CA -0.259 57.885 58.000 0.241 0.000 1.250 60 F CB 0.641 39.742 39.000 0.168 0.000 1.110 60 F HN 0.613 nan 8.300 nan 0.000 0.570 61 S N 3.933 119.281 115.700 -0.586 0.000 2.626 61 S HA 0.362 4.833 4.470 0.000 0.000 0.303 61 S C 1.086 175.337 174.600 -0.582 0.000 1.256 61 S CA 0.000 57.885 58.200 -0.526 0.000 1.069 61 S CB 0.194 63.102 63.200 -0.486 0.000 0.807 61 S HN 1.886 nan 8.310 nan 0.000 0.500 62 G N 1.345 109.995 108.800 -0.249 0.000 2.194 62 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 62 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 62 G C 0.014 174.882 174.900 -0.053 0.000 0.987 62 G CA -0.166 44.845 45.100 -0.148 0.000 0.635 62 G HN 1.136 nan 8.290 nan 0.000 0.520 63 V N 2.445 122.342 119.914 -0.028 0.000 2.546 63 V HA 0.467 4.588 4.120 0.000 0.000 0.284 63 V C -1.420 174.746 176.094 0.120 0.000 1.050 63 V CA -1.392 60.931 62.300 0.038 0.000 0.981 63 V CB 1.380 33.237 31.823 0.057 0.000 0.990 63 V HN 0.125 nan 8.190 nan 0.000 0.474 64 P HA 0.081 nan 4.420 nan 0.000 0.266 64 P C 0.025 177.493 177.300 0.281 0.000 1.195 64 P CA 0.000 63.269 63.100 0.281 0.000 0.768 64 P CB 0.440 32.381 31.700 0.402 0.000 0.838 65 D N 1.334 121.813 120.400 0.130 0.000 2.354 65 D HA -0.160 4.481 4.640 0.000 0.000 0.216 65 D C 1.672 177.984 176.300 0.021 0.000 0.970 65 D CA 0.902 54.945 54.000 0.073 0.000 0.905 65 D CB -0.196 40.623 40.800 0.030 0.000 0.903 65 D HN 0.484 nan 8.370 nan 0.000 0.508 66 R N -0.309 120.165 120.500 -0.044 0.000 2.299 66 R HA 0.054 4.394 4.340 0.000 0.000 0.197 66 R C -0.129 175.940 176.300 -0.386 0.000 0.971 66 R CA 0.207 56.160 56.100 -0.246 0.000 1.030 66 R CB -0.243 29.838 30.300 -0.366 0.000 0.932 66 R HN 0.037 nan 8.270 nan 0.000 0.477 67 F N 1.734 121.671 119.950 -0.022 0.000 2.422 67 F HA 0.413 4.941 4.527 0.000 0.000 0.333 67 F C 0.335 176.101 175.800 -0.057 0.000 1.095 67 F CA -0.553 57.421 58.000 -0.043 0.000 1.038 67 F CB 1.884 40.892 39.000 0.012 0.000 1.156 67 F HN 0.045 nan 8.300 nan 0.000 0.483 68 S N 0.732 116.464 115.700 0.054 0.000 2.537 68 S HA 0.823 5.293 4.470 0.000 0.000 0.271 68 S C -0.866 173.690 174.600 -0.073 0.000 1.148 68 S CA -0.900 57.300 58.200 -0.001 0.000 0.868 68 S CB 1.377 64.561 63.200 -0.028 0.000 1.115 68 S HN 0.982 nan 8.310 nan 0.000 0.461 69 G N 0.542 109.324 108.800 -0.030 0.000 2.453 69 G HA2 0.808 4.768 3.960 0.000 0.000 0.323 69 G HA3 0.808 4.768 3.960 0.000 0.000 0.323 69 G C -0.520 174.416 174.900 0.060 0.000 1.198 69 G CA -0.385 44.713 45.100 -0.004 0.000 0.959 69 G HN 1.729 nan 8.290 nan 0.000 0.482 70 S N -1.024 114.755 115.700 0.131 0.000 2.672 70 S HA 0.954 5.424 4.470 0.000 0.000 0.271 70 S C -0.179 174.567 174.600 0.243 0.000 1.171 70 S CA -0.029 58.254 58.200 0.138 0.000 0.817 70 S CB 1.596 64.834 63.200 0.063 0.000 1.150 70 S HN 2.566 nan 8.310 nan 0.000 0.478 71 G N -0.249 108.647 108.800 0.159 0.000 2.347 71 G HA2 0.511 4.472 3.960 0.000 0.000 0.477 71 G HA3 0.511 4.472 3.960 0.000 0.000 0.477 71 G C -0.846 174.049 174.900 -0.008 0.000 1.349 71 G CA 0.068 45.200 45.100 0.055 0.000 1.000 71 G HN 2.352 nan 8.290 nan 0.000 0.605 72 S N -1.405 114.096 115.700 -0.332 0.000 2.586 72 S HA 0.864 5.334 4.470 0.000 0.000 0.277 72 S C 0.901 175.311 174.600 -0.318 0.000 1.131 72 S CA 0.682 58.784 58.200 -0.162 0.000 0.848 72 S CB 1.197 64.367 63.200 -0.051 0.000 1.091 72 S HN 3.031 nan 8.310 nan 0.000 0.453 73 G N 1.890 110.635 108.800 -0.092 0.000 3.274 73 G HA2 -0.336 3.625 3.960 0.000 0.000 0.313 73 G HA3 -0.336 3.625 3.960 0.000 0.000 0.313 73 G C 0.842 175.721 174.900 -0.034 0.000 1.295 73 G CA 1.504 46.570 45.100 -0.056 0.000 1.004 73 G HN 2.335 nan 8.290 nan 0.000 0.614 74 T N -2.481 111.962 114.554 -0.185 0.000 3.058 74 T HA 0.415 4.765 4.350 0.000 0.000 0.278 74 T C -0.172 174.373 174.700 -0.258 0.000 0.974 74 T CA 0.917 62.986 62.100 -0.052 0.000 0.893 74 T CB 0.746 69.620 68.868 0.010 0.000 1.138 74 T HN 0.460 nan 8.240 nan 0.000 0.529 75 D N 1.306 121.313 120.400 -0.654 0.000 2.344 75 D HA 0.533 5.173 4.640 0.000 0.000 0.239 75 D C -1.224 174.550 176.300 -0.877 0.000 1.064 75 D CA -0.212 53.483 54.000 -0.508 0.000 0.829 75 D CB 1.377 42.038 40.800 -0.232 0.000 1.129 75 D HN 0.271 nan 8.370 nan 0.000 0.506 76 F N 0.211 120.292 119.950 0.218 0.000 2.563 76 F HA 0.455 4.983 4.527 0.000 0.000 0.316 76 F C 0.455 176.497 175.800 0.403 0.000 1.076 76 F CA -0.650 57.521 58.000 0.285 0.000 0.921 76 F CB 2.366 41.520 39.000 0.258 0.000 1.209 76 F HN -0.085 nan 8.300 nan 0.000 0.462 77 T N 3.064 117.899 114.554 0.467 0.000 2.921 77 T HA 0.491 4.841 4.350 0.000 0.000 0.297 77 T C -1.593 172.965 174.700 -0.237 0.000 1.013 77 T CA -0.486 61.684 62.100 0.118 0.000 0.990 77 T CB 1.870 70.755 68.868 0.028 0.000 1.023 77 T HN 0.397 nan 8.240 nan 0.000 0.447 78 L N 3.333 124.079 121.223 -0.795 0.000 2.295 78 L HA 0.806 5.146 4.340 0.000 0.000 0.285 78 L C -0.382 176.108 176.870 -0.634 0.000 1.035 78 L CA -0.478 53.721 54.840 -1.067 0.000 0.806 78 L CB 1.076 42.014 42.059 -1.869 0.000 1.214 78 L HN 0.573 nan 8.230 nan 0.000 0.426 79 K N 5.132 125.285 120.400 -0.413 0.000 2.259 79 K HA 0.723 5.044 4.320 0.000 0.000 0.252 79 K C -1.636 174.790 176.600 -0.291 0.000 0.936 79 K CA -0.260 55.840 56.287 -0.313 0.000 0.810 79 K CB 1.212 33.586 32.500 -0.210 0.000 1.143 79 K HN 0.578 nan 8.250 nan 0.000 0.427 80 I N 4.289 124.663 120.570 -0.327 0.000 2.476 80 I HA 0.139 4.310 4.170 0.000 0.000 0.281 80 I C 0.755 176.692 176.117 -0.301 0.000 1.040 80 I CA -0.548 60.497 61.300 -0.425 0.000 1.094 80 I CB 1.982 39.707 38.000 -0.459 0.000 1.219 80 I HN 0.901 nan 8.210 nan 0.000 0.450 81 S N 4.816 120.356 115.700 -0.266 0.000 2.399 81 S HA -0.059 4.411 4.470 0.000 0.000 0.231 81 S C 1.078 175.586 174.600 -0.153 0.000 1.022 81 S CA 0.708 58.802 58.200 -0.177 0.000 0.983 81 S CB 0.057 63.173 63.200 -0.140 0.000 0.803 81 S HN 0.711 nan 8.310 nan 0.000 0.480 82 R N 0.718 121.110 120.500 -0.181 0.000 2.713 82 R HA 0.430 4.770 4.340 0.000 0.000 0.282 82 R C -1.738 174.476 176.300 -0.143 0.000 1.472 82 R CA -0.358 55.664 56.100 -0.130 0.000 1.060 82 R CB 1.497 31.739 30.300 -0.097 0.000 1.237 82 R HN 0.148 nan 8.270 nan 0.000 0.484 83 V N 4.459 124.300 119.914 -0.121 0.000 2.599 83 V HA 0.042 4.162 4.120 0.000 0.000 0.300 83 V C 0.485 176.553 176.094 -0.043 0.000 1.034 83 V CA 0.664 62.910 62.300 -0.091 0.000 1.115 83 V CB 0.987 32.774 31.823 -0.061 0.000 0.934 83 V HN 0.695 nan 8.190 nan 0.000 0.485 84 E N 2.168 122.361 120.200 -0.011 0.000 2.299 84 E HA 0.259 4.609 4.350 0.000 0.000 0.260 84 E C 0.737 177.366 176.600 0.049 0.000 0.944 84 E CA -0.585 55.826 56.400 0.018 0.000 0.815 84 E CB 1.582 31.301 29.700 0.031 0.000 1.252 84 E HN 0.563 nan 8.360 nan 0.000 0.418 85 T N 0.380 114.960 114.554 0.043 0.000 2.833 85 T HA -0.126 4.224 4.350 0.000 0.000 0.269 85 T C 1.257 176.000 174.700 0.072 0.000 1.054 85 T CA 1.326 63.455 62.100 0.048 0.000 1.135 85 T CB 0.038 68.924 68.868 0.031 0.000 0.869 85 T HN 0.240 nan 8.240 nan 0.000 0.466 86 E N 1.095 121.345 120.200 0.084 0.000 2.338 86 E HA -0.068 4.283 4.350 0.000 0.000 0.197 86 E C 1.571 178.262 176.600 0.151 0.000 1.007 86 E CA 0.649 57.109 56.400 0.101 0.000 0.849 86 E CB -0.169 29.591 29.700 0.100 0.000 0.774 86 E HN 0.628 nan 8.360 nan 0.000 0.506 87 D N -0.033 120.489 120.400 0.204 0.000 2.347 87 D HA -0.027 4.613 4.640 0.000 0.000 0.215 87 D C 0.649 177.139 176.300 0.318 0.000 0.976 87 D CA 0.126 54.330 54.000 0.339 0.000 0.884 87 D CB 0.162 41.174 40.800 0.353 0.000 0.915 87 D HN 0.176 nan 8.370 nan 0.000 0.526 88 L N 0.757 122.099 121.223 0.198 0.000 2.462 88 L HA 0.369 4.709 4.340 0.000 0.000 0.272 88 L C 1.251 178.202 176.870 0.135 0.000 1.166 88 L CA 0.236 55.182 54.840 0.178 0.000 0.880 88 L CB 0.532 42.660 42.059 0.115 0.000 1.142 88 L HN 0.056 nan 8.230 nan 0.000 0.473 89 G N 3.722 112.616 108.800 0.157 0.000 2.367 89 G HA2 0.194 4.154 3.960 0.000 0.000 0.272 89 G HA3 0.194 4.154 3.960 0.000 0.000 0.272 89 G C -1.908 173.043 174.900 0.085 0.000 1.271 89 G CA -0.727 44.412 45.100 0.064 0.000 0.893 89 G HN 0.548 nan 8.290 nan 0.000 0.485 90 I N 0.097 120.655 120.570 -0.020 0.000 2.378 90 I HA 0.730 4.901 4.170 0.000 0.000 0.291 90 I C -1.253 174.779 176.117 -0.142 0.000 0.992 90 I CA -1.154 60.118 61.300 -0.046 0.000 1.154 90 I CB 1.135 39.030 38.000 -0.175 0.000 1.315 90 I HN 0.464 nan 8.210 nan 0.000 0.448 91 Y N 6.661 126.927 120.300 -0.057 0.000 2.330 91 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 91 Y C -0.961 175.005 175.900 0.109 0.000 1.036 91 Y CA -0.257 57.928 58.100 0.142 0.000 1.125 91 Y CB 1.113 39.707 38.460 0.223 0.000 1.194 91 Y HN 0.391 nan 8.280 nan 0.000 0.469 92 Y N 1.639 122.238 120.300 0.499 0.000 2.409 92 Y HA 0.541 5.091 4.550 0.000 0.000 0.343 92 Y C 0.113 176.193 175.900 0.300 0.000 0.973 92 Y CA -1.301 57.038 58.100 0.397 0.000 1.064 92 Y CB 1.345 40.010 38.460 0.342 0.000 1.207 92 Y HN 0.735 nan 8.280 nan 0.000 0.452 93 c N 1.525 120.197 118.600 0.120 0.000 2.349 93 c HA 0.872 5.442 4.570 0.000 0.000 0.361 93 c C -0.749 173.355 174.090 0.024 0.000 1.189 93 c CA -1.228 54.798 56.329 -0.505 0.000 2.155 93 c CB 0.715 42.579 42.510 -1.078 0.000 2.336 93 c HN 0.814 nan 8.230 nan 0.000 0.540 94 F N 1.719 121.482 119.950 -0.311 0.000 2.641 94 F HA 0.617 5.144 4.527 0.000 0.000 0.308 94 F C -1.238 174.352 175.800 -0.350 0.000 1.105 94 F CA -0.409 57.408 58.000 -0.305 0.000 0.964 94 F CB 1.769 40.586 39.000 -0.304 0.000 1.294 94 F HN 0.865 nan 8.300 nan 0.000 0.442 95 Q N 3.239 122.168 119.800 -1.451 0.000 2.337 95 Q HA 0.687 5.027 4.340 0.000 0.000 0.270 95 Q C -0.836 174.284 176.000 -1.466 0.000 1.043 95 Q CA -0.609 54.532 55.803 -1.102 0.000 0.794 95 Q CB 1.828 30.200 28.738 -0.610 0.000 1.281 95 Q HN 0.928 nan 8.270 nan 0.000 0.446 96 G N 1.240 109.531 108.800 -0.848 0.000 4.100 96 G HA2 0.183 4.143 3.960 0.000 0.000 0.294 96 G HA3 0.183 4.143 3.960 0.000 0.000 0.294 96 G C 0.072 174.744 174.900 -0.381 0.000 1.040 96 G CA -0.225 44.547 45.100 -0.546 0.000 0.829 96 G HN 0.565 nan 8.290 nan 0.000 0.505 97 S N 0.206 115.707 115.700 -0.331 0.000 2.501 97 S HA 0.190 4.660 4.470 0.000 0.000 0.220 97 S C 0.450 174.635 174.600 -0.692 0.000 0.997 97 S CA 0.217 58.236 58.200 -0.302 0.000 0.919 97 S CB 0.130 63.100 63.200 -0.384 0.000 0.778 97 S HN 0.491 nan 8.310 nan 0.000 0.523 98 H N -1.161 117.737 119.070 -0.286 0.000 2.961 98 H HA 0.385 4.941 4.556 0.000 0.000 0.371 98 H C -1.349 173.770 175.328 -0.348 0.000 1.190 98 H CA -0.956 54.935 56.048 -0.261 0.000 1.138 98 H CB 0.839 30.521 29.762 -0.133 0.000 1.816 98 H HN 0.075 nan 8.280 nan 0.000 0.551 99 F N 2.790 122.790 119.950 0.082 0.000 2.399 99 F HA 0.306 4.833 4.527 0.000 0.000 0.334 99 F C -1.384 174.432 175.800 0.026 0.000 1.097 99 F CA -1.512 56.507 58.000 0.031 0.000 1.076 99 F CB 1.066 40.079 39.000 0.022 0.000 1.162 99 F HN 0.298 nan 8.300 nan 0.000 0.495 100 P HA 0.216 nan 4.420 nan 0.000 0.274 100 P C -0.909 176.444 177.300 0.090 0.000 1.231 100 P CA -0.372 62.872 63.100 0.240 0.000 0.790 100 P CB 1.058 32.850 31.700 0.153 0.000 0.951 101 L N 1.039 122.320 121.223 0.097 0.000 2.456 101 L HA 0.428 4.768 4.340 0.000 0.000 0.272 101 L C 0.751 177.580 176.870 -0.070 0.000 1.189 101 L CA -0.250 54.538 54.840 -0.087 0.000 0.846 101 L CB 0.143 42.297 42.059 0.158 0.000 1.111 101 L HN 0.490 nan 8.230 nan 0.000 0.475 102 A N 3.305 125.924 122.820 -0.335 0.000 2.393 102 A HA 0.780 5.100 4.320 0.000 0.000 0.306 102 A C -1.126 176.346 177.584 -0.187 0.000 1.050 102 A CA -0.446 51.501 52.037 -0.150 0.000 0.724 102 A CB 1.010 19.957 19.000 -0.089 0.000 1.248 102 A HN 0.449 nan 8.150 nan 0.000 0.424 103 F N 0.856 120.900 119.950 0.157 0.000 2.403 103 F HA 0.620 5.147 4.527 0.000 0.000 0.326 103 F C 1.227 177.106 175.800 0.132 0.000 1.081 103 F CA 0.304 58.428 58.000 0.206 0.000 1.041 103 F CB 1.893 40.992 39.000 0.165 0.000 1.234 103 F HN 0.717 nan 8.300 nan 0.000 0.503 104 G N -0.044 108.993 108.800 0.394 0.000 2.502 104 G HA2 0.469 4.429 3.960 0.000 0.000 0.305 104 G HA3 0.469 4.429 3.960 0.000 0.000 0.305 104 G C 0.399 175.501 174.900 0.336 0.000 1.190 104 G CA -0.254 45.007 45.100 0.267 0.000 0.933 104 G HN 0.864 nan 8.290 nan 0.000 0.503 105 A N -0.890 122.071 122.820 0.235 0.000 2.119 105 A HA 0.500 4.820 4.320 0.000 0.000 0.217 105 A C 1.521 179.203 177.584 0.163 0.000 1.153 105 A CA 1.570 53.731 52.037 0.208 0.000 0.692 105 A CB -0.902 18.177 19.000 0.130 0.000 0.799 105 A HN 2.570 nan 8.150 nan 0.000 0.458 106 G N -2.716 106.146 108.800 0.104 0.000 2.675 106 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 106 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 106 G C -0.514 174.354 174.900 -0.053 0.000 1.215 106 G CA -0.356 44.618 45.100 -0.209 0.000 0.777 106 G HN 0.681 nan 8.290 nan 0.000 0.638 107 T N 2.532 117.080 114.554 -0.010 0.000 2.840 107 T HA 0.510 4.860 4.350 0.000 0.000 0.287 107 T C 0.099 174.850 174.700 0.085 0.000 0.991 107 T CA -0.705 61.436 62.100 0.067 0.000 0.964 107 T CB 1.434 70.373 68.868 0.118 0.000 0.954 107 T HN 0.582 nan 8.240 nan 0.000 0.438 108 K N 2.641 123.079 120.400 0.063 0.000 2.276 108 K HA 0.323 4.643 4.320 0.000 0.000 0.285 108 K C -0.601 176.077 176.600 0.130 0.000 1.062 108 K CA -0.808 55.537 56.287 0.097 0.000 0.918 108 K CB 1.071 33.614 32.500 0.070 0.000 1.055 108 K HN 0.295 nan 8.250 nan 0.000 0.477 109 L N 4.519 125.860 121.223 0.196 0.000 2.283 109 L HA 0.144 4.485 4.340 0.000 0.000 0.287 109 L C -0.379 176.585 176.870 0.156 0.000 1.073 109 L CA 0.605 55.547 54.840 0.169 0.000 0.822 109 L CB 0.228 42.448 42.059 0.269 0.000 1.186 109 L HN 0.569 nan 8.230 nan 0.000 0.436 110 E N 3.737 124.023 120.200 0.143 0.000 2.320 110 E HA 0.489 4.840 4.350 0.000 0.000 0.264 110 E C -1.131 175.562 176.600 0.156 0.000 0.923 110 E CA -1.037 55.464 56.400 0.169 0.000 0.796 110 E CB 1.992 31.837 29.700 0.242 0.000 1.262 110 E HN 0.440 nan 8.360 nan 0.000 0.428 111 L N 1.675 122.986 121.223 0.146 0.000 2.350 111 L HA 0.335 4.675 4.340 0.000 0.000 0.275 111 L C 0.325 177.276 176.870 0.134 0.000 1.099 111 L CA -0.271 54.629 54.840 0.099 0.000 0.808 111 L CB 0.756 42.833 42.059 0.030 0.000 1.149 111 L HN 0.303 nan 8.230 nan 0.000 0.442 112 K N 2.778 123.222 120.400 0.074 0.000 2.098 112 K HA 0.609 4.929 4.320 0.000 0.000 0.257 112 K C -0.640 175.840 176.600 -0.200 0.000 0.999 112 K CA -0.464 55.848 56.287 0.041 0.000 0.924 112 K CB 1.088 33.630 32.500 0.070 0.000 1.028 112 K HN 0.670 nan 8.250 nan 0.000 0.466 113 R N -0.215 120.013 120.500 -0.452 0.000 2.780 113 R HA 0.425 4.766 4.340 0.000 0.000 0.280 113 R C -1.655 174.385 176.300 -0.434 0.000 1.016 113 R CA -1.016 54.810 56.100 -0.456 0.000 0.854 113 R CB 0.245 30.231 30.300 -0.523 0.000 1.293 113 R HN 0.521 nan 8.270 nan 0.000 0.483 114 A N 1.104 123.795 122.820 -0.215 0.000 2.483 114 A HA 0.234 4.554 4.320 0.000 0.000 0.238 114 A C -0.503 177.106 177.584 0.041 0.000 1.070 114 A CA 0.081 52.085 52.037 -0.055 0.000 0.770 114 A CB -0.190 18.800 19.000 -0.017 0.000 1.008 114 A HN 0.611 nan 8.150 nan 0.000 0.497 115 D N 0.258 120.776 120.400 0.198 0.000 2.443 115 D HA 0.402 5.042 4.640 0.000 0.000 0.234 115 D C 0.135 176.614 176.300 0.298 0.000 1.172 115 D CA 1.709 55.921 54.000 0.354 0.000 0.878 115 D CB 0.610 41.565 40.800 0.257 0.000 1.204 115 D HN 0.772 nan 8.370 nan 0.000 0.453 116 A N 1.021 124.087 122.820 0.410 0.000 2.446 116 A HA 0.642 4.962 4.320 0.000 0.000 0.282 116 A C -0.326 177.427 177.584 0.281 0.000 1.102 116 A CA -0.671 51.543 52.037 0.294 0.000 0.737 116 A CB 1.055 20.207 19.000 0.254 0.000 1.212 116 A HN 0.556 nan 8.150 nan 0.000 0.434 117 A N 4.612 127.561 122.820 0.216 0.000 2.462 117 A HA 0.648 4.968 4.320 0.000 0.000 0.243 117 A C -2.079 175.564 177.584 0.098 0.000 1.076 117 A CA -0.979 51.155 52.037 0.162 0.000 0.773 117 A CB -0.309 18.774 19.000 0.139 0.000 1.010 117 A HN 0.593 nan 8.150 nan 0.000 0.493 118 P HA 0.200 nan 4.420 nan 0.000 0.278 118 P C -0.484 176.875 177.300 0.097 0.000 1.238 118 P CA -0.036 63.139 63.100 0.124 0.000 0.794 118 P CB 0.800 32.523 31.700 0.038 0.000 0.955 119 T N 1.863 116.493 114.554 0.128 0.000 2.743 119 T HA 0.283 4.633 4.350 0.000 0.000 0.293 119 T C 0.123 174.895 174.700 0.120 0.000 0.945 119 T CA -0.269 61.892 62.100 0.101 0.000 1.030 119 T CB 0.281 69.207 68.868 0.097 0.000 0.912 119 T HN 0.094 nan 8.240 nan 0.000 0.483 120 V N 3.678 123.639 119.914 0.078 0.000 2.394 120 V HA 0.531 4.652 4.120 0.000 0.000 0.282 120 V C 0.178 176.308 176.094 0.060 0.000 1.031 120 V CA -0.565 61.775 62.300 0.067 0.000 0.881 120 V CB 1.644 33.462 31.823 -0.007 0.000 0.982 120 V HN 0.894 nan 8.190 nan 0.000 0.451 121 S N 4.897 120.666 115.700 0.116 0.000 2.594 121 S HA 0.646 5.116 4.470 0.000 0.000 0.296 121 S C -0.653 173.870 174.600 -0.128 0.000 1.124 121 S CA -0.364 57.844 58.200 0.012 0.000 1.011 121 S CB 1.608 64.975 63.200 0.278 0.000 1.016 121 S HN 0.678 nan 8.310 nan 0.000 0.485 122 I N 3.381 123.725 120.570 -0.377 0.000 2.441 122 I HA 0.617 4.787 4.170 0.000 0.000 0.295 122 I C -1.819 173.952 176.117 -0.577 0.000 0.994 122 I CA -0.983 60.185 61.300 -0.220 0.000 1.144 122 I CB 0.737 38.762 38.000 0.042 0.000 1.314 122 I HN 0.518 nan 8.210 nan 0.000 0.445 123 F N 8.100 128.073 119.950 0.038 0.000 2.496 123 F HA 0.495 5.022 4.527 0.000 0.000 0.341 123 F C -2.174 173.503 175.800 -0.204 0.000 1.134 123 F CA -2.311 55.625 58.000 -0.106 0.000 0.968 123 F CB 1.151 40.084 39.000 -0.113 0.000 1.205 123 F HN 0.263 nan 8.300 nan 0.000 0.436 124 P HA 0.178 nan 4.420 nan 0.000 0.272 124 P C -2.633 174.462 177.300 -0.342 0.000 1.230 124 P CA -1.334 61.364 63.100 -0.669 0.000 0.788 124 P CB 0.235 31.190 31.700 -1.242 0.000 0.949 125 P HA -0.029 nan 4.420 nan 0.000 0.266 125 P C 0.303 177.462 177.300 -0.236 0.000 1.193 125 P CA 0.498 63.366 63.100 -0.387 0.000 0.770 125 P CB 0.104 31.415 31.700 -0.649 0.000 0.836 126 S N 0.605 116.209 115.700 -0.162 0.000 2.601 126 S HA 0.163 4.634 4.470 0.000 0.000 0.271 126 S C 1.155 175.703 174.600 -0.088 0.000 1.305 126 S CA -0.313 57.826 58.200 -0.101 0.000 1.022 126 S CB 0.728 63.883 63.200 -0.075 0.000 0.940 126 S HN 0.297 nan 8.310 nan 0.000 0.525 127 S N 1.235 116.903 115.700 -0.054 0.000 2.423 127 S HA -0.090 4.380 4.470 0.000 0.000 0.231 127 S C 1.649 176.230 174.600 -0.032 0.000 1.014 127 S CA 1.229 59.409 58.200 -0.034 0.000 0.965 127 S CB -0.432 62.758 63.200 -0.016 0.000 0.785 127 S HN 0.841 nan 8.310 nan 0.000 0.495 128 E N 1.132 121.310 120.200 -0.037 0.000 2.072 128 E HA -0.178 4.173 4.350 0.000 0.000 0.190 128 E C 2.216 178.792 176.600 -0.039 0.000 0.982 128 E CA 0.766 57.147 56.400 -0.032 0.000 0.803 128 E CB -0.156 29.525 29.700 -0.032 0.000 0.755 128 E HN 0.544 nan 8.360 nan 0.000 0.453 129 Q N 1.075 120.841 119.800 -0.057 0.000 2.049 129 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 129 Q C 2.342 178.306 176.000 -0.060 0.000 0.971 129 Q CA 0.781 56.545 55.803 -0.065 0.000 0.833 129 Q CB 0.033 28.715 28.738 -0.093 0.000 0.896 129 Q HN 0.260 nan 8.270 nan 0.000 0.434 130 L N 0.137 121.320 121.223 -0.067 0.000 2.013 130 L HA -0.234 4.107 4.340 0.000 0.000 0.212 130 L C 2.538 179.399 176.870 -0.015 0.000 1.073 130 L CA 1.748 56.564 54.840 -0.041 0.000 0.753 130 L CB -0.769 41.275 42.059 -0.026 0.000 0.890 130 L HN 0.295 nan 8.230 nan 0.000 0.432 131 T N -0.756 113.788 114.554 -0.016 0.000 2.759 131 T HA -0.164 4.186 4.350 0.000 0.000 0.269 131 T C 1.919 176.613 174.700 -0.009 0.000 1.042 131 T CA 1.683 63.778 62.100 -0.008 0.000 1.140 131 T CB -0.210 68.652 68.868 -0.009 0.000 0.864 131 T HN 0.549 nan 8.240 nan 0.000 0.455 132 S N 0.140 115.830 115.700 -0.017 0.000 2.603 132 S HA 0.326 4.796 4.470 0.000 0.000 0.220 132 S C 1.649 176.241 174.600 -0.014 0.000 0.967 132 S CA 0.598 58.788 58.200 -0.017 0.000 0.920 132 S CB -0.175 63.012 63.200 -0.022 0.000 0.773 132 S HN 0.734 nan 8.310 nan 0.000 0.529 133 G N -0.353 108.439 108.800 -0.012 0.000 2.131 133 G HA2 0.006 3.967 3.960 0.000 0.000 0.223 133 G HA3 0.006 3.967 3.960 0.000 0.000 0.223 133 G C 0.243 175.135 174.900 -0.013 0.000 0.990 133 G CA -0.272 44.825 45.100 -0.005 0.000 0.671 133 G HN 1.123 nan 8.290 nan 0.000 0.521 134 G N -1.284 107.496 108.800 -0.034 0.000 2.568 134 G HA2 0.958 4.918 3.960 0.000 0.000 0.313 134 G HA3 0.958 4.918 3.960 0.000 0.000 0.313 134 G C -0.432 174.408 174.900 -0.100 0.000 1.227 134 G CA -0.196 44.872 45.100 -0.054 0.000 0.979 134 G HN 1.742 nan 8.290 nan 0.000 0.486 135 A N 0.268 123.006 122.820 -0.136 0.000 2.611 135 A HA 0.670 4.990 4.320 0.000 0.000 0.282 135 A C -0.478 176.947 177.584 -0.265 0.000 1.114 135 A CA -0.404 51.468 52.037 -0.274 0.000 0.800 135 A CB 0.958 19.784 19.000 -0.290 0.000 1.325 135 A HN 0.747 nan 8.150 nan 0.000 0.411 136 S N 0.963 116.504 115.700 -0.265 0.000 2.449 136 S HA 0.578 5.048 4.470 0.000 0.000 0.310 136 S C -0.182 174.286 174.600 -0.221 0.000 1.096 136 S CA -0.496 57.574 58.200 -0.216 0.000 1.095 136 S CB 1.479 64.586 63.200 -0.156 0.000 1.007 136 S HN 0.720 nan 8.310 nan 0.000 0.474 137 V N 4.210 124.002 119.914 -0.203 0.000 2.311 137 V HA 0.402 4.522 4.120 0.000 0.000 0.275 137 V C -0.040 176.105 176.094 0.085 0.000 1.022 137 V CA -0.664 61.614 62.300 -0.036 0.000 0.830 137 V CB 0.877 32.693 31.823 -0.012 0.000 1.012 137 V HN 0.646 nan 8.190 nan 0.000 0.452 138 V N 3.580 123.586 119.914 0.154 0.000 2.713 138 V HA 0.563 4.683 4.120 0.000 0.000 0.307 138 V C -0.015 176.214 176.094 0.224 0.000 1.052 138 V CA -0.442 61.910 62.300 0.088 0.000 0.967 138 V CB 1.897 33.581 31.823 -0.233 0.000 1.019 138 V HN 0.992 nan 8.190 nan 0.000 0.459 139 c N 4.747 123.380 118.600 0.054 0.000 2.642 139 c HA 0.727 5.297 4.570 0.000 0.000 0.344 139 c C -1.339 172.707 174.090 -0.073 0.000 1.110 139 c CA -0.669 55.665 56.329 0.009 0.000 1.298 139 c CB 0.308 42.758 42.510 -0.101 0.000 1.827 139 c HN 0.660 nan 8.230 nan 0.000 0.467 140 F N 5.835 125.927 119.950 0.237 0.000 2.458 140 F HA 0.711 5.239 4.527 0.000 0.000 0.336 140 F C -0.220 175.660 175.800 0.133 0.000 1.114 140 F CA -1.036 57.068 58.000 0.172 0.000 0.987 140 F CB 1.558 40.678 39.000 0.199 0.000 1.130 140 F HN 0.256 nan 8.300 nan 0.000 0.458 141 L N 4.028 125.454 121.223 0.339 0.000 2.337 141 L HA 0.389 4.729 4.340 0.000 0.000 0.269 141 L C -0.521 176.596 176.870 0.412 0.000 1.018 141 L CA -0.492 54.510 54.840 0.270 0.000 0.876 141 L CB 0.550 42.697 42.059 0.146 0.000 1.236 141 L HN 0.511 nan 8.230 nan 0.000 0.436 142 N N 1.794 120.675 118.700 0.301 0.000 2.466 142 N HA 0.397 5.137 4.740 0.000 0.000 0.294 142 N C -0.432 175.178 175.510 0.167 0.000 1.129 142 N CA -0.974 52.196 53.050 0.200 0.000 0.931 142 N CB 0.662 39.204 38.487 0.092 0.000 1.193 142 N HN 0.469 nan 8.380 nan 0.000 0.500 143 N N 0.242 118.952 118.700 0.016 0.000 2.669 143 N HA -0.215 4.525 4.740 0.000 0.000 0.266 143 N C -1.457 174.091 175.510 0.064 0.000 1.024 143 N CA 0.640 53.674 53.050 -0.026 0.000 0.766 143 N CB -1.393 37.097 38.487 0.004 0.000 0.898 143 N HN 0.386 nan 8.380 nan 0.000 0.548 144 F N -1.893 118.104 119.950 0.079 0.000 2.541 144 F HA 0.849 5.376 4.527 0.000 0.000 0.331 144 F C -0.210 175.739 175.800 0.249 0.000 1.057 144 F CA -1.559 56.448 58.000 0.011 0.000 0.975 144 F CB 1.249 40.054 39.000 -0.325 0.000 1.246 144 F HN 0.038 nan 8.300 nan 0.000 0.484 145 Y N 2.137 122.705 120.300 0.447 0.000 2.480 145 Y HA 0.464 5.014 4.550 0.000 0.000 0.329 145 Y C -2.938 173.328 175.900 0.610 0.000 1.127 145 Y CA -2.415 55.988 58.100 0.505 0.000 1.037 145 Y CB 2.298 40.934 38.460 0.293 0.000 1.320 145 Y HN 0.536 nan 8.280 nan 0.000 0.446 146 P HA 0.053 nan 4.420 nan 0.000 0.274 146 P C -0.237 177.063 177.300 -0.001 0.000 1.260 146 P CA 0.004 62.734 63.100 -0.616 0.000 0.793 146 P CB 0.954 32.401 31.700 -0.422 0.000 1.048 147 K N -0.522 119.636 120.400 -0.404 0.000 2.283 147 K HA -0.085 4.235 4.320 0.000 0.000 0.202 147 K C -0.374 176.273 176.600 0.077 0.000 1.048 147 K CA 0.913 56.947 56.287 -0.423 0.000 0.948 147 K CB -0.902 30.810 32.500 -1.312 0.000 0.742 147 K HN 0.295 nan 8.250 nan 0.000 0.458 148 D N 1.799 122.192 120.400 -0.011 0.000 2.434 148 D HA 0.235 4.875 4.640 0.000 0.000 0.252 148 D C -0.439 175.900 176.300 0.066 0.000 1.185 148 D CA 0.421 54.417 54.000 -0.008 0.000 0.886 148 D CB 0.665 41.427 40.800 -0.065 0.000 1.148 148 D HN 0.275 nan 8.370 nan 0.000 0.483 149 I N 1.442 122.027 120.570 0.026 0.000 2.908 149 I HA 0.287 4.457 4.170 0.000 0.000 0.300 149 I C -1.796 174.331 176.117 0.016 0.000 1.385 149 I CA -0.804 60.469 61.300 -0.046 0.000 1.004 149 I CB 1.791 39.549 38.000 -0.402 0.000 1.309 149 I HN 0.184 nan 8.210 nan 0.000 0.449 150 N N 5.027 123.721 118.700 -0.010 0.000 2.296 150 N HA 0.497 5.238 4.740 0.000 0.000 0.294 150 N C -1.593 173.915 175.510 -0.003 0.000 1.033 150 N CA -0.334 52.731 53.050 0.026 0.000 0.839 150 N CB 2.982 41.477 38.487 0.013 0.000 1.395 150 N HN 0.312 nan 8.380 nan 0.000 0.479 151 V N 1.883 121.816 119.914 0.031 0.000 2.495 151 V HA 0.485 4.605 4.120 0.000 0.000 0.298 151 V C -0.709 175.379 176.094 -0.009 0.000 1.031 151 V CA -0.527 61.754 62.300 -0.032 0.000 0.871 151 V CB 1.589 33.398 31.823 -0.023 0.000 0.988 151 V HN 0.545 nan 8.190 nan 0.000 0.432 152 K N 5.659 126.003 120.400 -0.095 0.000 2.378 152 K HA 0.438 4.758 4.320 0.000 0.000 0.252 152 K C -1.909 174.628 176.600 -0.105 0.000 0.931 152 K CA -0.585 55.691 56.287 -0.019 0.000 0.794 152 K CB 1.674 34.169 32.500 -0.009 0.000 1.181 152 K HN 0.713 nan 8.250 nan 0.000 0.425 153 W N 2.852 124.152 121.300 -0.000 0.000 2.551 153 W HA 0.426 5.086 4.660 0.000 0.000 0.330 153 W C -0.243 176.256 176.519 -0.035 0.000 1.063 153 W CA -0.534 56.808 57.345 -0.006 0.000 1.222 153 W CB 1.450 30.919 29.460 0.015 0.000 1.349 153 W HN 0.269 nan 8.180 nan 0.000 0.536 154 K N 4.008 124.515 120.400 0.177 0.000 2.613 154 K HA 0.430 4.750 4.320 0.000 0.000 0.248 154 K C -1.016 175.556 176.600 -0.046 0.000 0.959 154 K CA -0.586 55.721 56.287 0.033 0.000 0.855 154 K CB 1.506 33.989 32.500 -0.028 0.000 1.143 154 K HN 0.355 nan 8.250 nan 0.000 0.437 155 I N 3.274 123.760 120.570 -0.141 0.000 2.307 155 I HA 0.081 4.251 4.170 0.000 0.000 0.289 155 I C -0.298 175.565 176.117 -0.422 0.000 1.021 155 I CA -0.122 60.938 61.300 -0.400 0.000 1.224 155 I CB 0.923 38.633 38.000 -0.483 0.000 1.376 155 I HN 0.708 nan 8.210 nan 0.000 0.470 156 D N 5.431 125.590 120.400 -0.401 0.000 2.835 156 D HA -0.171 4.469 4.640 0.000 0.000 0.230 156 D C 1.050 177.259 176.300 -0.151 0.000 1.130 156 D CA 1.563 55.421 54.000 -0.237 0.000 0.738 156 D CB -0.875 39.846 40.800 -0.131 0.000 1.090 156 D HN 1.086 nan 8.370 nan 0.000 0.433 157 G N -1.801 106.911 108.800 -0.146 0.000 2.299 157 G HA2 -0.294 3.666 3.960 0.000 0.000 0.237 157 G HA3 -0.294 3.666 3.960 0.000 0.000 0.237 157 G C 0.423 175.278 174.900 -0.076 0.000 1.027 157 G CA 0.450 45.493 45.100 -0.094 0.000 0.619 157 G HN 0.667 nan 8.290 nan 0.000 0.513 158 S N 0.963 116.609 115.700 -0.090 0.000 2.508 158 S HA 0.516 4.986 4.470 0.000 0.000 0.284 158 S C 0.078 174.649 174.600 -0.048 0.000 1.192 158 S CA -0.448 57.714 58.200 -0.063 0.000 1.070 158 S CB 2.093 65.255 63.200 -0.064 0.000 1.004 158 S HN 0.515 nan 8.310 nan 0.000 0.493 159 E N 1.356 121.547 120.200 -0.015 0.000 2.414 159 E HA 0.034 4.384 4.350 0.000 0.000 0.263 159 E C -0.221 176.395 176.600 0.027 0.000 1.000 159 E CA -0.176 56.237 56.400 0.021 0.000 0.914 159 E CB 0.430 30.145 29.700 0.026 0.000 0.948 159 E HN 0.269 nan 8.360 nan 0.000 0.444 160 R N 3.024 123.569 120.500 0.075 0.000 2.312 160 R HA 0.112 4.452 4.340 0.000 0.000 0.310 160 R C -0.338 176.009 176.300 0.079 0.000 1.064 160 R CA -0.276 55.855 56.100 0.052 0.000 0.983 160 R CB 0.461 30.779 30.300 0.030 0.000 1.139 160 R HN 0.501 nan 8.270 nan 0.000 0.536 161 Q N 0.716 120.549 119.800 0.055 0.000 2.354 161 Q HA 0.211 4.551 4.340 0.000 0.000 0.203 161 Q C 0.186 176.208 176.000 0.037 0.000 0.933 161 Q CA 0.473 56.314 55.803 0.064 0.000 0.901 161 Q CB 0.117 28.887 28.738 0.055 0.000 1.007 161 Q HN 0.353 nan 8.270 nan 0.000 0.495 162 N N 0.675 119.382 118.700 0.012 0.000 2.479 162 N HA 0.332 5.072 4.740 0.000 0.000 0.285 162 N C 0.179 175.667 175.510 -0.036 0.000 1.075 162 N CA 0.780 53.829 53.050 -0.002 0.000 0.967 162 N CB 1.050 39.538 38.487 0.001 0.000 1.137 162 N HN 0.376 nan 8.380 nan 0.000 0.472 163 G N 1.439 110.217 108.800 -0.036 0.000 2.182 163 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 163 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 163 G C -0.500 174.328 174.900 -0.121 0.000 1.042 163 G CA 0.040 45.099 45.100 -0.068 0.000 0.775 163 G HN 0.447 nan 8.290 nan 0.000 0.501 164 V N 0.852 120.716 119.914 -0.085 0.000 2.417 164 V HA 0.649 4.769 4.120 0.000 0.000 0.291 164 V C 0.537 176.617 176.094 -0.024 0.000 1.024 164 V CA -0.754 61.488 62.300 -0.096 0.000 0.861 164 V CB 1.878 33.690 31.823 -0.020 0.000 0.985 164 V HN 0.308 nan 8.190 nan 0.000 0.436 165 L N 5.402 126.599 121.223 -0.042 0.000 2.305 165 L HA 0.550 4.891 4.340 0.000 0.000 0.284 165 L C -0.126 176.711 176.870 -0.055 0.000 1.013 165 L CA -0.164 54.660 54.840 -0.027 0.000 0.819 165 L CB 1.373 43.410 42.059 -0.037 0.000 1.227 165 L HN 0.690 nan 8.230 nan 0.000 0.417 166 N N 1.644 120.277 118.700 -0.111 0.000 2.314 166 N HA 0.532 5.272 4.740 0.000 0.000 0.304 166 N C -1.202 173.911 175.510 -0.661 0.000 1.073 166 N CA -0.472 52.346 53.050 -0.387 0.000 0.822 166 N CB 2.345 40.564 38.487 -0.448 0.000 1.280 166 N HN 0.346 nan 8.380 nan 0.000 0.489 167 S N 0.971 116.203 115.700 -0.781 0.000 2.549 167 S HA 0.559 5.029 4.470 0.000 0.000 0.280 167 S C -1.781 172.448 174.600 -0.618 0.000 1.109 167 S CA -0.665 57.223 58.200 -0.520 0.000 0.905 167 S CB 0.939 64.060 63.200 -0.132 0.000 1.081 167 S HN 0.473 nan 8.310 nan 0.000 0.477 168 W N 2.500 123.878 121.300 0.130 0.000 2.761 168 W HA 0.388 5.048 4.660 0.000 0.000 0.340 168 W C 0.208 176.794 176.519 0.112 0.000 1.072 168 W CA -0.785 56.645 57.345 0.141 0.000 1.215 168 W CB 1.565 31.109 29.460 0.140 0.000 1.420 168 W HN 0.759 nan 8.180 nan 0.000 0.519 169 T N -1.375 113.359 114.554 0.300 0.000 2.902 169 T HA 0.286 4.636 4.350 0.000 0.000 0.280 169 T C -0.080 174.758 174.700 0.231 0.000 0.992 169 T CA -0.648 61.564 62.100 0.186 0.000 1.015 169 T CB 1.782 70.700 68.868 0.084 0.000 1.044 169 T HN 0.153 nan 8.240 nan 0.000 0.520 170 D N 0.543 121.036 120.400 0.154 0.000 2.383 170 D HA 0.135 4.775 4.640 0.000 0.000 0.248 170 D C 0.358 176.703 176.300 0.075 0.000 1.170 170 D CA -0.344 53.753 54.000 0.163 0.000 0.977 170 D CB 0.689 41.550 40.800 0.103 0.000 1.120 170 D HN 0.707 nan 8.370 nan 0.000 0.481 171 Q N 0.823 120.633 119.800 0.017 0.000 2.304 171 Q HA -0.092 4.248 4.340 0.000 0.000 0.301 171 Q C -0.656 175.199 176.000 -0.243 0.000 1.063 171 Q CA 0.179 55.725 55.803 -0.428 0.000 0.947 171 Q CB 0.446 28.964 28.738 -0.367 0.000 1.201 171 Q HN 0.278 nan 8.270 nan 0.000 0.389 172 D N 1.147 121.373 120.400 -0.291 0.000 2.425 172 D HA -0.014 4.626 4.640 0.000 0.000 0.247 172 D C 0.763 176.987 176.300 -0.127 0.000 1.147 172 D CA 0.540 54.442 54.000 -0.165 0.000 0.879 172 D CB 0.884 41.590 40.800 -0.157 0.000 1.179 172 D HN 0.601 nan 8.370 nan 0.000 0.456 173 S N 3.295 118.948 115.700 -0.079 0.000 2.453 173 S HA -0.144 4.326 4.470 0.000 0.000 0.231 173 S C 1.608 176.175 174.600 -0.056 0.000 1.005 173 S CA 0.504 58.670 58.200 -0.056 0.000 0.949 173 S CB 0.004 63.183 63.200 -0.035 0.000 0.774 173 S HN 0.558 nan 8.310 nan 0.000 0.510 174 K N 1.719 122.081 120.400 -0.062 0.000 2.121 174 K HA -0.027 4.293 4.320 0.000 0.000 0.203 174 K C 0.790 177.350 176.600 -0.066 0.000 1.041 174 K CA 1.399 57.653 56.287 -0.055 0.000 0.969 174 K CB -0.027 32.444 32.500 -0.047 0.000 0.799 174 K HN 0.490 nan 8.250 nan 0.000 0.456 175 D N -1.064 119.287 120.400 -0.082 0.000 2.395 175 D HA 0.105 4.745 4.640 0.000 0.000 0.213 175 D C -0.162 176.062 176.300 -0.127 0.000 1.110 175 D CA -0.033 53.913 54.000 -0.089 0.000 0.835 175 D CB 0.778 41.535 40.800 -0.071 0.000 0.965 175 D HN 0.046 nan 8.370 nan 0.000 0.505 176 S N -0.892 114.717 115.700 -0.151 0.000 3.319 176 S HA -0.227 4.243 4.470 0.000 0.000 0.319 176 S C 0.772 175.210 174.600 -0.269 0.000 1.236 176 S CA 1.243 59.321 58.200 -0.203 0.000 0.964 176 S CB -2.472 60.622 63.200 -0.176 0.000 1.040 176 S HN 0.844 nan 8.310 nan 0.000 0.620 177 T N -1.496 112.907 114.554 -0.252 0.000 2.852 177 T HA 0.721 5.071 4.350 0.000 0.000 0.281 177 T C -0.240 174.123 174.700 -0.562 0.000 0.993 177 T CA -0.537 61.431 62.100 -0.220 0.000 0.933 177 T CB 0.791 69.603 68.868 -0.094 0.000 1.187 177 T HN 0.190 nan 8.240 nan 0.000 0.559 178 Y N -1.171 118.923 120.300 -0.344 0.000 2.536 178 Y HA 0.660 5.210 4.550 0.000 0.000 0.347 178 Y C 0.201 175.572 175.900 -0.882 0.000 1.000 178 Y CA -0.935 56.839 58.100 -0.544 0.000 1.051 178 Y CB 2.730 40.834 38.460 -0.594 0.000 1.259 178 Y HN 0.763 nan 8.280 nan 0.000 0.468 179 S N 2.590 118.131 115.700 -0.264 0.000 2.569 179 S HA 0.797 5.267 4.470 0.000 0.000 0.280 179 S C -1.156 173.572 174.600 0.213 0.000 1.111 179 S CA -0.934 57.241 58.200 -0.043 0.000 0.887 179 S CB 1.775 64.965 63.200 -0.017 0.000 1.095 179 S HN 0.646 nan 8.310 nan 0.000 0.476 180 M N 0.765 120.570 119.600 0.341 0.000 2.484 180 M HA 0.801 5.281 4.480 0.000 0.000 0.289 180 M C -1.137 175.256 176.300 0.155 0.000 1.206 180 M CA -0.524 54.868 55.300 0.154 0.000 0.892 180 M CB 2.255 34.947 32.600 0.153 0.000 1.712 180 M HN 0.518 nan 8.290 nan 0.000 0.462 181 S N 1.294 117.008 115.700 0.025 0.000 2.513 181 S HA 0.803 5.273 4.470 0.000 0.000 0.299 181 S C -0.852 173.732 174.600 -0.027 0.000 1.087 181 S CA -0.655 57.644 58.200 0.164 0.000 1.012 181 S CB 1.840 65.227 63.200 0.312 0.000 1.044 181 S HN 0.866 nan 8.310 nan 0.000 0.485 182 S N 1.626 117.358 115.700 0.054 0.000 2.647 182 S HA 0.654 5.124 4.470 0.000 0.000 0.300 182 S C -1.117 173.628 174.600 0.243 0.000 1.129 182 S CA -0.434 57.858 58.200 0.154 0.000 1.029 182 S CB 1.027 64.412 63.200 0.307 0.000 1.007 182 S HN 0.809 nan 8.310 nan 0.000 0.484 183 T N 5.434 120.033 114.554 0.075 0.000 2.791 183 T HA 0.390 4.740 4.350 0.000 0.000 0.288 183 T C -0.585 173.965 174.700 -0.250 0.000 0.999 183 T CA -0.439 61.631 62.100 -0.049 0.000 0.952 183 T CB 0.934 69.753 68.868 -0.082 0.000 0.938 183 T HN 0.638 nan 8.240 nan 0.000 0.444 184 L N 3.689 124.574 121.223 -0.564 0.000 2.265 184 L HA 0.488 4.828 4.340 0.000 0.000 0.288 184 L C 0.130 176.771 176.870 -0.382 0.000 1.058 184 L CA -0.185 54.227 54.840 -0.714 0.000 0.809 184 L CB 0.981 42.263 42.059 -1.295 0.000 1.179 184 L HN 0.583 nan 8.230 nan 0.000 0.429 185 T N 5.250 119.654 114.554 -0.250 0.000 2.758 185 T HA 0.612 4.962 4.350 0.000 0.000 0.285 185 T C -0.263 174.368 174.700 -0.115 0.000 0.981 185 T CA -0.344 61.658 62.100 -0.164 0.000 0.965 185 T CB 0.514 69.312 68.868 -0.117 0.000 0.927 185 T HN 0.436 nan 8.240 nan 0.000 0.448 186 L N 3.108 124.278 121.223 -0.089 0.000 2.177 186 L HA 0.767 5.107 4.340 0.000 0.000 0.255 186 L C 0.715 177.581 176.870 -0.007 0.000 1.065 186 L CA -1.019 53.811 54.840 -0.017 0.000 0.982 186 L CB 1.498 43.591 42.059 0.057 0.000 1.559 186 L HN 0.700 nan 8.230 nan 0.000 0.492 187 T N -3.892 110.686 114.554 0.041 0.000 2.950 187 T HA 0.336 4.686 4.350 0.000 0.000 0.288 187 T C 0.601 175.346 174.700 0.074 0.000 1.035 187 T CA -0.697 61.424 62.100 0.035 0.000 1.028 187 T CB 1.652 70.543 68.868 0.038 0.000 1.109 187 T HN 0.573 nan 8.240 nan 0.000 0.514 188 K N 0.508 120.941 120.400 0.055 0.000 2.032 188 K HA -0.212 4.108 4.320 0.000 0.000 0.209 188 K C 1.297 177.977 176.600 0.134 0.000 1.048 188 K CA 2.266 58.608 56.287 0.092 0.000 0.927 188 K CB -0.424 32.108 32.500 0.053 0.000 0.712 188 K HN 0.690 nan 8.250 nan 0.000 0.441 189 D N 0.092 120.543 120.400 0.085 0.000 2.117 189 D HA -0.133 4.507 4.640 0.000 0.000 0.198 189 D C 1.788 178.132 176.300 0.074 0.000 0.982 189 D CA 1.037 55.076 54.000 0.065 0.000 0.828 189 D CB 0.102 40.924 40.800 0.036 0.000 0.967 189 D HN 0.329 nan 8.370 nan 0.000 0.464 190 E N -0.754 119.508 120.200 0.103 0.000 2.077 190 E HA -0.227 4.123 4.350 0.000 0.000 0.193 190 E C 1.841 178.582 176.600 0.234 0.000 0.989 190 E CA 0.668 57.149 56.400 0.136 0.000 0.800 190 E CB -0.086 29.700 29.700 0.145 0.000 0.746 190 E HN 0.372 nan 8.360 nan 0.000 0.452 191 Y N 1.521 121.901 120.300 0.133 0.000 2.224 191 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 191 Y C 1.585 177.622 175.900 0.228 0.000 1.146 191 Y CA 1.838 60.049 58.100 0.185 0.000 1.182 191 Y CB 0.009 38.479 38.460 0.017 0.000 0.983 191 Y HN 0.013 nan 8.280 nan 0.000 0.524 192 E N -0.362 119.859 120.200 0.036 0.000 2.511 192 E HA -0.018 4.332 4.350 0.000 0.000 0.196 192 E C 1.836 178.374 176.600 -0.104 0.000 1.066 192 E CA 0.111 56.470 56.400 -0.068 0.000 0.871 192 E CB -0.009 29.705 29.700 0.023 0.000 0.863 192 E HN 0.364 nan 8.360 nan 0.000 0.520 193 R N -0.104 120.306 120.500 -0.150 0.000 2.297 193 R HA 0.064 4.404 4.340 0.000 0.000 0.197 193 R C 0.148 176.071 176.300 -0.628 0.000 0.943 193 R CA 0.455 56.340 56.100 -0.359 0.000 1.038 193 R CB 0.298 30.348 30.300 -0.417 0.000 0.957 193 R HN 0.196 nan 8.270 nan 0.000 0.484 194 H N -2.386 116.649 119.070 -0.059 0.000 2.907 194 H HA 0.203 4.759 4.556 0.000 0.000 0.361 194 H C 0.011 175.236 175.328 -0.170 0.000 1.194 194 H CA -0.733 55.223 56.048 -0.152 0.000 1.152 194 H CB 1.611 31.208 29.762 -0.274 0.000 1.867 194 H HN -0.116 nan 8.280 nan 0.000 0.561 195 N N -0.352 118.283 118.700 -0.108 0.000 2.474 195 N HA 0.014 4.754 4.740 0.000 0.000 0.224 195 N C -0.530 174.884 175.510 -0.161 0.000 1.092 195 N CA 0.243 53.249 53.050 -0.073 0.000 0.844 195 N CB 1.003 39.463 38.487 -0.045 0.000 1.381 195 N HN 0.270 nan 8.380 nan 0.000 0.458 196 S N 0.616 116.096 115.700 -0.366 0.000 2.442 196 S HA 0.460 4.930 4.470 0.000 0.000 0.297 196 S C -1.381 172.757 174.600 -0.769 0.000 1.131 196 S CA -0.306 57.647 58.200 -0.411 0.000 1.092 196 S CB 0.778 63.826 63.200 -0.254 0.000 0.998 196 S HN 0.159 nan 8.310 nan 0.000 0.478 197 Y N 1.190 121.228 120.300 -0.436 0.000 2.326 197 Y HA 0.427 4.977 4.550 0.000 0.000 0.329 197 Y C 0.456 176.183 175.900 -0.288 0.000 0.973 197 Y CA -0.634 57.262 58.100 -0.340 0.000 1.162 197 Y CB 1.841 39.988 38.460 -0.522 0.000 1.147 197 Y HN 0.437 nan 8.280 nan 0.000 0.456 198 T N 2.674 117.223 114.554 -0.007 0.000 2.841 198 T HA 0.375 4.725 4.350 0.000 0.000 0.283 198 T C -1.277 173.291 174.700 -0.220 0.000 1.000 198 T CA -0.541 61.503 62.100 -0.094 0.000 0.977 198 T CB 1.252 70.057 68.868 -0.106 0.000 0.979 198 T HN 0.708 nan 8.240 nan 0.000 0.446 199 c N 3.965 122.331 118.600 -0.390 0.000 2.301 199 c HA 0.577 5.148 4.570 0.000 0.000 0.323 199 c C -0.390 173.469 174.090 -0.386 0.000 1.265 199 c CA -0.473 55.435 56.329 -0.700 0.000 1.503 199 c CB -0.570 41.418 42.510 -0.870 0.000 2.195 199 c HN 0.929 nan 8.230 nan 0.000 0.477 200 E N 3.594 123.592 120.200 -0.336 0.000 2.171 200 E HA 0.624 4.974 4.350 0.000 0.000 0.271 200 E C -0.670 175.830 176.600 -0.167 0.000 0.916 200 E CA -0.296 55.988 56.400 -0.193 0.000 0.774 200 E CB 1.946 31.567 29.700 -0.130 0.000 1.128 200 E HN 0.816 nan 8.360 nan 0.000 0.403 201 A N 2.488 125.233 122.820 -0.124 0.000 2.303 201 A HA 0.508 4.828 4.320 0.000 0.000 0.320 201 A C -0.440 177.104 177.584 -0.067 0.000 1.192 201 A CA -0.672 51.300 52.037 -0.108 0.000 0.821 201 A CB 0.934 19.861 19.000 -0.122 0.000 1.188 201 A HN 0.502 nan 8.150 nan 0.000 0.492 202 T N 2.413 116.935 114.554 -0.054 0.000 2.788 202 T HA 0.492 4.842 4.350 0.000 0.000 0.296 202 T C -0.615 174.090 174.700 0.007 0.000 1.009 202 T CA -0.033 62.054 62.100 -0.022 0.000 0.949 202 T CB 0.227 69.081 68.868 -0.023 0.000 0.946 202 T HN 0.740 nan 8.240 nan 0.000 0.453 203 H N 1.906 120.915 119.070 -0.101 0.000 2.679 203 H HA 0.430 4.986 4.556 0.000 0.000 0.367 203 H C 0.933 176.233 175.328 -0.046 0.000 1.162 203 H CA -1.284 54.701 56.048 -0.105 0.000 1.181 203 H CB 1.482 31.171 29.762 -0.122 0.000 1.693 203 H HN 0.427 nan 8.280 nan 0.000 0.538 204 K N 0.375 120.458 120.400 -0.528 0.000 2.589 204 K HA -0.094 4.226 4.320 0.000 0.000 0.195 204 K C 0.915 177.393 176.600 -0.204 0.000 1.040 204 K CA 1.809 57.901 56.287 -0.324 0.000 0.950 204 K CB -0.401 31.900 32.500 -0.333 0.000 0.781 204 K HN 0.602 nan 8.250 nan 0.000 0.486 205 T N -3.470 111.003 114.554 -0.134 0.000 3.039 205 T HA 0.016 4.366 4.350 0.000 0.000 0.250 205 T C 1.915 176.648 174.700 0.055 0.000 1.052 205 T CA 0.449 62.579 62.100 0.051 0.000 1.125 205 T CB -0.188 68.834 68.868 0.258 0.000 0.908 205 T HN 0.313 nan 8.240 nan 0.000 0.473 206 S N -0.140 115.593 115.700 0.055 0.000 2.514 206 S HA 0.210 4.680 4.470 0.000 0.000 0.223 206 S C 1.454 176.060 174.600 0.010 0.000 1.046 206 S CA 0.755 58.976 58.200 0.035 0.000 0.914 206 S CB -0.308 62.917 63.200 0.041 0.000 0.807 206 S HN 0.445 nan 8.310 nan 0.000 0.497 207 T N 1.864 116.417 114.554 -0.002 0.000 13.322 207 T HA -0.247 4.104 4.350 0.000 0.000 0.419 207 T C 0.392 175.086 174.700 -0.010 0.000 1.441 207 T CA 2.158 64.250 62.100 -0.012 0.000 2.359 207 T CB -2.056 66.805 68.868 -0.012 0.000 2.804 207 T HN 0.633 nan 8.240 nan 0.000 0.600 208 S N 4.334 120.029 115.700 -0.007 0.000 2.465 208 S HA 0.367 4.837 4.470 0.000 0.000 0.307 208 S C -2.245 172.348 174.600 -0.012 0.000 1.187 208 S CA -0.821 57.372 58.200 -0.011 0.000 1.141 208 S CB 0.700 63.895 63.200 -0.008 0.000 1.108 208 S HN 0.364 nan 8.310 nan 0.000 0.525 209 P HA -0.069 nan 4.420 nan 0.000 0.265 209 P C -0.243 177.038 177.300 -0.031 0.000 1.167 209 P CA 0.368 63.450 63.100 -0.029 0.000 0.760 209 P CB 0.247 31.922 31.700 -0.043 0.000 0.783 210 I N 2.708 123.257 120.570 -0.035 0.000 2.452 210 I HA 0.065 4.235 4.170 0.000 0.000 0.287 210 I C 0.120 176.201 176.117 -0.060 0.000 1.079 210 I CA -0.072 61.207 61.300 -0.034 0.000 1.387 210 I CB 0.480 38.463 38.000 -0.028 0.000 1.404 210 I HN -0.004 nan 8.210 nan 0.000 0.522 211 V N 7.574 127.456 119.914 -0.054 0.000 2.448 211 V HA 0.462 4.583 4.120 0.000 0.000 0.295 211 V C -0.003 176.052 176.094 -0.066 0.000 1.025 211 V CA -0.759 61.498 62.300 -0.072 0.000 0.859 211 V CB 1.667 33.453 31.823 -0.061 0.000 0.988 211 V HN 0.565 nan 8.190 nan 0.000 0.431 212 K N 3.000 123.346 120.400 -0.091 0.000 2.422 212 K HA 0.850 5.171 4.320 0.000 0.000 0.251 212 K C -0.653 175.906 176.600 -0.067 0.000 0.933 212 K CA -0.369 55.877 56.287 -0.068 0.000 0.798 212 K CB 2.469 34.923 32.500 -0.077 0.000 1.238 212 K HN 0.941 nan 8.250 nan 0.000 0.428 213 S N 0.581 116.273 115.700 -0.013 0.000 2.661 213 S HA 0.793 5.263 4.470 0.000 0.000 0.268 213 S C -1.143 173.522 174.600 0.107 0.000 1.162 213 S CA -1.017 57.174 58.200 -0.016 0.000 0.817 213 S CB 1.216 64.357 63.200 -0.097 0.000 1.141 213 S HN 0.515 nan 8.310 nan 0.000 0.477 214 F N -1.187 118.820 119.950 0.096 0.000 2.686 214 F HA 0.753 5.280 4.527 0.000 0.000 0.311 214 F C -1.640 174.249 175.800 0.149 0.000 1.128 214 F CA -1.003 57.058 58.000 0.102 0.000 0.946 214 F CB 0.982 40.043 39.000 0.101 0.000 1.336 214 F HN 0.548 nan 8.300 nan 0.000 0.457 215 N N 1.546 120.444 118.700 0.331 0.000 2.372 215 N HA 0.287 5.027 4.740 0.000 0.000 0.291 215 N C 0.397 176.144 175.510 0.394 0.000 1.024 215 N CA -0.671 52.512 53.050 0.223 0.000 0.873 215 N CB 2.568 41.123 38.487 0.113 0.000 1.206 215 N HN 0.854 nan 8.380 nan 0.000 0.486 216 R N 1.686 122.405 120.500 0.365 0.000 2.249 216 R HA -0.130 4.210 4.340 0.000 0.000 0.230 216 R C 1.219 177.635 176.300 0.194 0.000 1.121 216 R CA 1.529 57.826 56.100 0.328 0.000 0.997 216 R CB 0.162 30.529 30.300 0.113 0.000 0.867 216 R HN 0.594 nan 8.270 nan 0.000 0.465 217 N N -0.271 118.514 118.700 0.141 0.000 2.463 217 N HA -0.071 4.669 4.740 0.000 0.000 0.183 217 N C -0.080 175.484 175.510 0.090 0.000 1.064 217 N CA 0.259 53.365 53.050 0.094 0.000 0.879 217 N CB 0.381 38.902 38.487 0.057 0.000 1.148 217 N HN 0.376 nan 8.380 nan 0.000 0.451 220 C N 0.000 119.355 119.300 0.091 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.072 59.018 0.091 0.000 1.963 220 C CB 0.000 27.782 27.740 0.070 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568