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 2w65_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLT LSVTIGQPAS IScKSSQSLL DSDGKTYLNW LLQRPGQSPK DATA SEQUENCE RLIYLVSKLD SGVPDRFTGS GSGTDFTLKI SRVEAEDLGV YYcWQGTHFP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 V N 0.971 120.867 119.914 -0.030 0.000 2.508 2 V HA 0.256 4.377 4.120 0.002 0.000 0.281 2 V C 0.354 176.451 176.094 0.004 0.000 1.041 2 V CA -0.458 61.824 62.300 -0.030 0.000 1.016 2 V CB 1.162 32.974 31.823 -0.018 0.000 0.984 2 V HN 0.338 nan 8.190 nan 0.000 0.478 3 V N 6.842 126.763 119.914 0.011 0.000 2.432 3 V HA 0.343 4.465 4.120 0.002 0.000 0.275 3 V C 0.263 176.381 176.094 0.039 0.000 1.043 3 V CA -0.404 61.914 62.300 0.029 0.000 0.925 3 V CB 1.279 33.118 31.823 0.027 0.000 0.985 3 V HN 0.714 nan 8.190 nan 0.000 0.466 4 M N 4.099 123.728 119.600 0.049 0.000 2.101 4 M HA 0.358 4.839 4.480 0.002 0.000 0.340 4 M C -0.127 176.211 176.300 0.064 0.000 1.057 4 M CA -0.115 55.214 55.300 0.048 0.000 0.984 4 M CB 1.036 33.657 32.600 0.036 0.000 1.560 4 M HN 0.510 nan 8.290 nan 0.000 0.435 5 T N 4.048 118.641 114.554 0.065 0.000 2.801 5 T HA 0.388 4.739 4.350 0.002 0.000 0.306 5 T C 0.177 174.928 174.700 0.085 0.000 1.020 5 T CA -0.515 61.627 62.100 0.070 0.000 0.948 5 T CB 0.706 69.610 68.868 0.060 0.000 0.962 5 T HN 0.483 nan 8.240 nan 0.000 0.465 6 Q N 2.107 121.963 119.800 0.093 0.000 2.256 6 Q HA 0.493 4.834 4.340 0.002 0.000 0.254 6 Q C -0.378 175.683 176.000 0.101 0.000 0.916 6 Q CA -0.441 55.436 55.803 0.123 0.000 0.932 6 Q CB 1.196 30.017 28.738 0.140 0.000 1.207 6 Q HN 0.466 nan 8.270 nan 0.000 0.426 7 T N 4.061 118.681 114.554 0.110 0.000 2.879 7 T HA 0.466 4.817 4.350 0.002 0.000 0.290 7 T C -2.465 172.278 174.700 0.072 0.000 0.993 7 T CA -1.289 60.856 62.100 0.075 0.000 0.975 7 T CB 1.662 70.567 68.868 0.061 0.000 0.981 7 T HN 0.418 nan 8.240 nan 0.000 0.439 8 P HA 0.467 nan 4.420 nan 0.000 0.284 8 P C 0.453 177.778 177.300 0.040 0.000 1.287 8 P CA -0.767 62.355 63.100 0.037 0.000 0.824 8 P CB 1.411 33.124 31.700 0.023 0.000 1.180 9 L N -1.156 120.081 121.223 0.024 0.000 2.341 9 L HA 0.099 4.440 4.340 0.002 0.000 0.214 9 L C 0.656 177.532 176.870 0.009 0.000 1.115 9 L CA 1.267 56.116 54.840 0.015 0.000 0.820 9 L CB -0.360 41.699 42.059 0.001 0.000 0.944 9 L HN 0.371 nan 8.230 nan 0.000 0.452 10 T N 0.814 115.373 114.554 0.009 0.000 2.937 10 T HA 0.487 4.838 4.350 0.002 0.000 0.297 10 T C -1.153 173.564 174.700 0.027 0.000 0.991 10 T CA -0.292 61.816 62.100 0.015 0.000 0.990 10 T CB 2.523 71.382 68.868 -0.016 0.000 0.991 10 T HN -0.180 nan 8.240 nan 0.000 0.440 11 L N 3.237 124.488 121.223 0.047 0.000 2.343 11 L HA 0.660 5.001 4.340 0.002 0.000 0.278 11 L C -0.329 176.583 176.870 0.070 0.000 0.996 11 L CA -0.187 54.680 54.840 0.045 0.000 0.831 11 L CB 1.714 43.789 42.059 0.026 0.000 1.232 11 L HN 0.546 nan 8.230 nan 0.000 0.413 12 S N 4.304 120.051 115.700 0.080 0.000 2.499 12 S HA 0.645 5.116 4.470 0.002 0.000 0.275 12 S C -0.128 174.520 174.600 0.079 0.000 1.257 12 S CA -0.432 57.840 58.200 0.118 0.000 1.050 12 S CB 0.814 64.109 63.200 0.158 0.000 0.937 12 S HN 0.614 nan 8.310 nan 0.000 0.490 13 V N 1.395 121.354 119.914 0.074 0.000 3.158 13 V HA 0.863 4.984 4.120 0.002 0.000 0.315 13 V C -0.240 175.870 176.094 0.027 0.000 1.148 13 V CA -0.750 61.572 62.300 0.037 0.000 1.042 13 V CB 1.918 33.758 31.823 0.028 0.000 1.101 13 V HN 0.629 nan 8.190 nan 0.000 0.448 14 T N 1.977 116.535 114.554 0.005 0.000 2.881 14 T HA 0.585 4.936 4.350 0.002 0.000 0.290 14 T C -0.240 174.452 174.700 -0.014 0.000 1.000 14 T CA -0.274 61.823 62.100 -0.006 0.000 0.978 14 T CB 1.241 70.103 68.868 -0.011 0.000 0.997 14 T HN 0.685 nan 8.240 nan 0.000 0.443 15 I N 2.573 123.134 120.570 -0.014 0.000 2.683 15 I HA 0.268 4.439 4.170 0.002 0.000 0.286 15 I C 1.542 177.644 176.117 -0.024 0.000 1.175 15 I CA 1.070 62.360 61.300 -0.017 0.000 1.429 15 I CB 0.349 38.342 38.000 -0.013 0.000 1.371 15 I HN 1.060 nan 8.210 nan 0.000 0.569 16 G N 4.098 112.879 108.800 -0.032 0.000 2.234 16 G HA2 -0.177 3.785 3.960 0.002 0.000 0.235 16 G HA3 -0.177 3.785 3.960 0.002 0.000 0.235 16 G C 0.202 175.076 174.900 -0.042 0.000 0.997 16 G CA -0.437 44.642 45.100 -0.036 0.000 0.623 16 G HN 0.526 nan 8.290 nan 0.000 0.514 17 Q N 0.780 120.554 119.800 -0.043 0.000 2.241 17 Q HA 0.592 4.933 4.340 0.002 0.000 0.262 17 Q C -2.521 173.440 176.000 -0.065 0.000 1.014 17 Q CA -1.836 53.939 55.803 -0.046 0.000 0.885 17 Q CB 2.180 30.899 28.738 -0.033 0.000 1.311 17 Q HN 0.346 nan 8.270 nan 0.000 0.461 18 P HA 0.426 nan 4.420 nan 0.000 0.281 18 P C -1.474 175.773 177.300 -0.088 0.000 1.249 18 P CA -0.316 62.729 63.100 -0.092 0.000 0.810 18 P CB 1.232 32.883 31.700 -0.081 0.000 1.008 19 A N 1.214 123.962 122.820 -0.119 0.000 2.454 19 A HA 0.693 5.014 4.320 0.002 0.000 0.302 19 A C -0.743 176.758 177.584 -0.138 0.000 1.079 19 A CA -0.657 51.312 52.037 -0.114 0.000 0.731 19 A CB 1.490 20.417 19.000 -0.122 0.000 1.299 19 A HN 0.476 nan 8.150 nan 0.000 0.413 20 S N 0.478 116.109 115.700 -0.115 0.000 2.548 20 S HA 0.743 5.214 4.470 0.002 0.000 0.276 20 S C -1.328 173.213 174.600 -0.097 0.000 1.129 20 S CA -0.444 57.686 58.200 -0.117 0.000 0.931 20 S CB 0.534 63.689 63.200 -0.074 0.000 1.068 20 S HN 0.573 nan 8.310 nan 0.000 0.480 21 I N 2.993 123.491 120.570 -0.120 0.000 2.466 21 I HA 0.401 4.572 4.170 0.002 0.000 0.289 21 I C -0.061 176.121 176.117 0.109 0.000 1.026 21 I CA -0.616 60.670 61.300 -0.024 0.000 1.078 21 I CB 2.179 40.142 38.000 -0.063 0.000 1.249 21 I HN 0.563 nan 8.210 nan 0.000 0.429 22 S N 5.063 120.864 115.700 0.169 0.000 2.541 22 S HA 0.525 4.996 4.470 0.002 0.000 0.283 22 S C -0.869 173.911 174.600 0.300 0.000 1.196 22 S CA -0.386 57.945 58.200 0.218 0.000 1.062 22 S CB 1.284 64.558 63.200 0.124 0.000 1.009 22 S HN 0.775 nan 8.310 nan 0.000 0.502 23 c N 6.085 124.882 118.600 0.329 0.000 2.442 23 c HA 0.624 5.195 4.570 0.002 0.000 0.335 23 c C -0.923 173.305 174.090 0.229 0.000 1.134 23 c CA -0.663 55.803 56.329 0.229 0.000 1.344 23 c CB -0.461 42.087 42.510 0.063 0.000 1.956 23 c HN 0.992 nan 8.230 nan 0.000 0.438 24 K N 3.803 124.295 120.400 0.154 0.000 2.221 24 K HA 0.660 4.981 4.320 0.002 0.000 0.258 24 K C -0.130 176.544 176.600 0.123 0.000 0.944 24 K CA -0.124 56.245 56.287 0.137 0.000 0.823 24 K CB 2.021 34.569 32.500 0.079 0.000 1.113 24 K HN 0.787 nan 8.250 nan 0.000 0.431 25 S N -0.343 115.445 115.700 0.148 0.000 2.593 25 S HA 0.152 4.623 4.470 0.002 0.000 0.297 25 S C 0.967 175.612 174.600 0.075 0.000 1.112 25 S CA -0.709 57.559 58.200 0.112 0.000 1.043 25 S CB 1.671 64.963 63.200 0.153 0.000 1.054 25 S HN 0.625 nan 8.310 nan 0.000 0.516 26 S N 0.341 116.068 115.700 0.045 0.000 2.481 26 S HA 0.038 4.509 4.470 0.002 0.000 0.231 26 S C 0.520 175.128 174.600 0.013 0.000 0.996 26 S CA 0.067 58.280 58.200 0.022 0.000 0.942 26 S CB -0.780 62.423 63.200 0.006 0.000 0.768 26 S HN 0.925 nan 8.310 nan 0.000 0.520 27 Q N -0.196 119.617 119.800 0.022 0.000 2.462 27 Q HA 0.596 4.937 4.340 0.002 0.000 0.285 27 Q C -1.035 175.034 176.000 0.115 0.000 1.035 27 Q CA -0.905 54.914 55.803 0.027 0.000 0.799 27 Q CB 1.219 29.913 28.738 -0.072 0.000 1.452 27 Q HN 0.004 nan 8.270 nan 0.000 0.404 28 S N 0.348 116.132 115.700 0.140 0.000 2.558 28 S HA 0.128 4.599 4.470 0.002 0.000 0.288 28 S C 0.431 175.194 174.600 0.272 0.000 1.318 28 S CA -0.224 58.084 58.200 0.179 0.000 1.056 28 S CB 0.023 63.302 63.200 0.133 0.000 0.853 28 S HN 0.574 nan 8.310 nan 0.000 0.505 29 L N 4.038 125.404 121.223 0.237 0.000 2.728 29 L HA 0.342 4.683 4.340 0.002 0.000 0.238 29 L C 0.100 177.030 176.870 0.100 0.000 1.143 29 L CA -0.358 54.585 54.840 0.172 0.000 0.937 29 L CB 0.038 42.175 42.059 0.131 0.000 1.225 29 L HN 0.486 nan 8.230 nan 0.000 0.507 30 L N 0.936 122.221 121.223 0.102 0.000 2.361 30 L HA 0.240 4.581 4.340 0.002 0.000 0.278 30 L C 0.095 176.986 176.870 0.036 0.000 1.113 30 L CA 0.512 55.384 54.840 0.053 0.000 0.849 30 L CB 0.245 42.334 42.059 0.050 0.000 1.155 30 L HN -0.040 nan 8.230 nan 0.000 0.452 31 D N 1.496 121.920 120.400 0.041 0.000 2.466 31 D HA 0.219 4.860 4.640 0.002 0.000 0.262 31 D C 1.174 177.509 176.300 0.058 0.000 1.177 31 D CA 0.437 54.476 54.000 0.065 0.000 1.035 31 D CB 1.761 42.700 40.800 0.232 0.000 1.105 31 D HN 0.653 nan 8.370 nan 0.000 0.551 32 S N -0.045 115.688 115.700 0.055 0.000 2.383 32 S HA -0.235 4.236 4.470 0.002 0.000 0.229 32 S C 1.021 175.649 174.600 0.048 0.000 1.030 32 S CA 1.532 59.758 58.200 0.043 0.000 1.002 32 S CB -0.385 62.835 63.200 0.033 0.000 0.829 32 S HN 0.608 nan 8.310 nan 0.000 0.467 33 D N 0.449 120.893 120.400 0.073 0.000 2.336 33 D HA 0.282 4.923 4.640 0.002 0.000 0.229 33 D C 1.381 177.701 176.300 0.035 0.000 1.061 33 D CA 0.547 54.584 54.000 0.062 0.000 0.875 33 D CB -0.723 40.136 40.800 0.099 0.000 0.904 33 D HN 0.634 nan 8.370 nan 0.000 0.525 34 G N -0.127 108.686 108.800 0.022 0.000 2.176 34 G HA2 -0.304 3.657 3.960 0.002 0.000 0.253 34 G HA3 -0.304 3.657 3.960 0.002 0.000 0.253 34 G C 0.198 175.070 174.900 -0.047 0.000 0.979 34 G CA 0.233 45.330 45.100 -0.005 0.000 0.641 34 G HN 0.483 nan 8.290 nan 0.000 0.530 35 K N 0.083 120.430 120.400 -0.087 0.000 2.106 35 K HA 0.647 4.968 4.320 0.002 0.000 0.246 35 K C -0.494 175.899 176.600 -0.345 0.000 0.987 35 K CA -0.331 55.794 56.287 -0.270 0.000 0.904 35 K CB 1.305 33.544 32.500 -0.435 0.000 1.071 35 K HN 0.038 nan 8.250 nan 0.000 0.453 36 T N 2.194 116.489 114.554 -0.431 0.000 2.864 36 T HA 0.232 4.583 4.350 0.002 0.000 0.310 36 T C -0.998 173.431 174.700 -0.451 0.000 1.040 36 T CA -0.562 61.365 62.100 -0.287 0.000 0.977 36 T CB -0.048 68.783 68.868 -0.062 0.000 0.976 36 T HN 0.314 nan 8.240 nan 0.000 0.459 37 Y N 3.846 124.051 120.300 -0.159 0.000 2.623 37 Y HA 0.343 4.895 4.550 0.003 0.000 0.341 37 Y C 0.313 175.974 175.900 -0.400 0.000 1.292 37 Y CA -0.843 57.118 58.100 -0.231 0.000 1.840 37 Y CB 0.088 38.444 38.460 -0.173 0.000 1.865 37 Y HN 0.319 nan 8.280 nan 0.000 0.440 38 L N 4.025 124.993 121.223 -0.424 0.000 2.349 38 L HA 0.548 4.889 4.340 0.002 0.000 0.278 38 L C -1.340 175.165 176.870 -0.608 0.000 0.996 38 L CA -0.241 54.200 54.840 -0.665 0.000 0.825 38 L CB 1.066 42.521 42.059 -1.007 0.000 1.243 38 L HN 0.505 nan 8.230 nan 0.000 0.412 39 N N 3.977 122.156 118.700 -0.870 0.000 2.381 39 N HA 0.505 5.246 4.740 0.002 0.000 0.294 39 N C -1.676 173.480 175.510 -0.591 0.000 1.216 39 N CA -0.287 52.326 53.050 -0.728 0.000 0.803 39 N CB 1.923 39.576 38.487 -1.390 0.000 1.372 39 N HN 0.506 nan 8.380 nan 0.000 0.500 40 W N 0.729 121.953 121.300 -0.128 0.000 2.915 40 W HA 0.605 5.267 4.660 0.003 0.000 0.337 40 W C -0.533 176.117 176.519 0.219 0.000 1.102 40 W CA -0.484 56.914 57.345 0.088 0.000 1.224 40 W CB 1.311 30.831 29.460 0.101 0.000 1.416 40 W HN 0.092 nan 8.180 nan 0.000 0.503 41 L N 3.235 124.811 121.223 0.589 0.000 2.323 41 L HA 0.695 5.036 4.340 0.002 0.000 0.265 41 L C -1.164 175.892 176.870 0.310 0.000 1.012 41 L CA -1.429 53.670 54.840 0.431 0.000 0.820 41 L CB 1.871 44.200 42.059 0.450 0.000 1.334 41 L HN 0.233 nan 8.230 nan 0.000 0.427 42 L N 1.842 123.117 121.223 0.087 0.000 2.385 42 L HA 0.474 4.815 4.340 0.002 0.000 0.273 42 L C -0.970 175.856 176.870 -0.073 0.000 0.990 42 L CA 0.039 54.766 54.840 -0.189 0.000 0.821 42 L CB 1.865 43.694 42.059 -0.383 0.000 1.279 42 L HN 0.634 nan 8.230 nan 0.000 0.412 43 Q N 4.768 124.527 119.800 -0.068 0.000 2.394 43 Q HA 0.471 4.812 4.340 0.002 0.000 0.261 43 Q C -0.948 175.030 176.000 -0.035 0.000 1.023 43 Q CA -0.599 55.203 55.803 -0.001 0.000 0.720 43 Q CB 1.027 29.826 28.738 0.101 0.000 1.241 43 Q HN 0.709 nan 8.270 nan 0.000 0.483 44 R N 3.103 123.580 120.500 -0.039 0.000 2.615 44 R HA 0.310 4.651 4.340 0.002 0.000 0.270 44 R C -2.281 174.020 176.300 0.002 0.000 1.081 44 R CA -1.671 54.416 56.100 -0.021 0.000 1.154 44 R CB 0.087 30.380 30.300 -0.012 0.000 1.063 44 R HN 0.452 nan 8.270 nan 0.000 0.519 45 P HA -0.097 nan 4.420 nan 0.000 0.260 45 P C 0.472 177.781 177.300 0.014 0.000 1.172 45 P CA 1.246 64.359 63.100 0.020 0.000 0.760 45 P CB 0.368 32.083 31.700 0.025 0.000 0.773 46 G N 1.331 110.139 108.800 0.014 0.000 2.189 46 G HA2 -0.226 3.735 3.960 0.002 0.000 0.267 46 G HA3 -0.226 3.735 3.960 0.002 0.000 0.267 46 G C 0.092 174.993 174.900 0.002 0.000 0.975 46 G CA -0.026 45.079 45.100 0.008 0.000 0.644 46 G HN 0.541 nan 8.290 nan 0.000 0.537 47 Q N 0.185 119.985 119.800 0.000 0.000 2.297 47 Q HA 0.677 5.018 4.340 0.002 0.000 0.269 47 Q C 0.549 176.542 176.000 -0.012 0.000 1.051 47 Q CA -0.010 55.790 55.803 -0.005 0.000 0.869 47 Q CB 1.552 30.288 28.738 -0.004 0.000 1.346 47 Q HN 0.697 nan 8.270 nan 0.000 0.457 48 S N 0.132 115.822 115.700 -0.018 0.000 2.603 48 S HA 0.535 5.006 4.470 0.002 0.000 0.268 48 S C -2.272 172.313 174.600 -0.024 0.000 1.317 48 S CA -0.966 57.216 58.200 -0.030 0.000 1.012 48 S CB 0.162 63.342 63.200 -0.033 0.000 0.926 48 S HN 0.251 nan 8.310 nan 0.000 0.539 49 P HA 0.286 nan 4.420 nan 0.000 0.270 49 P C -0.873 176.432 177.300 0.009 0.000 1.227 49 P CA -0.212 62.881 63.100 -0.011 0.000 0.788 49 P CB 0.280 31.951 31.700 -0.048 0.000 0.926 50 K N 0.962 121.384 120.400 0.037 0.000 2.588 50 K HA 0.240 4.561 4.320 0.002 0.000 0.250 50 K C -0.528 176.120 176.600 0.081 0.000 0.972 50 K CA -0.776 55.536 56.287 0.041 0.000 0.821 50 K CB 1.390 33.896 32.500 0.010 0.000 1.249 50 K HN 0.269 nan 8.250 nan 0.000 0.442 51 R N 4.480 125.045 120.500 0.109 0.000 2.523 51 R HA -0.033 4.308 4.340 0.002 0.000 0.281 51 R C -0.147 176.223 176.300 0.118 0.000 0.969 51 R CA 0.647 56.843 56.100 0.159 0.000 1.093 51 R CB 0.324 30.703 30.300 0.132 0.000 0.917 51 R HN 0.725 nan 8.270 nan 0.000 0.408 52 L N 4.322 125.639 121.223 0.155 0.000 2.666 52 L HA 0.356 4.697 4.340 0.002 0.000 0.184 52 L C 0.411 177.363 176.870 0.138 0.000 1.092 52 L CA 0.033 54.916 54.840 0.072 0.000 0.857 52 L CB 0.423 42.480 42.059 -0.004 0.000 1.281 52 L HN 0.559 nan 8.230 nan 0.000 0.489 53 I N -0.556 120.147 120.570 0.221 0.000 2.686 53 I HA 0.278 4.450 4.170 0.002 0.000 0.295 53 I C -1.458 174.801 176.117 0.237 0.000 1.114 53 I CA -0.833 60.596 61.300 0.214 0.000 1.038 53 I CB 2.543 40.656 38.000 0.187 0.000 1.238 53 I HN 0.005 nan 8.210 nan 0.000 0.420 54 Y N 3.125 123.433 120.300 0.015 0.000 2.605 54 Y HA 0.687 5.238 4.550 0.002 0.000 0.343 54 Y C 0.112 175.967 175.900 -0.075 0.000 1.036 54 Y CA -1.729 56.331 58.100 -0.066 0.000 1.065 54 Y CB 0.881 39.326 38.460 -0.025 0.000 1.288 54 Y HN 0.452 nan 8.280 nan 0.000 0.481 55 L N 1.826 122.978 121.223 -0.118 0.000 3.742 55 L HA -0.389 3.952 4.340 0.002 0.000 0.431 55 L C 0.627 177.370 176.870 -0.212 0.000 1.220 55 L CA 0.728 55.427 54.840 -0.235 0.000 0.863 55 L CB -1.808 40.108 42.059 -0.238 0.000 1.751 55 L HN 0.898 nan 8.230 nan 0.000 0.922 56 V N -3.253 116.569 119.914 -0.153 0.000 0.421 56 V HA -0.456 3.665 4.120 0.002 0.000 0.092 56 V C 1.359 177.476 176.094 0.038 0.000 2.633 56 V CA 2.544 64.831 62.300 -0.022 0.000 3.758 56 V CB -1.249 30.607 31.823 0.055 0.000 1.024 56 V HN 0.911 nan 8.190 nan 0.000 1.077 57 S N -2.288 113.374 115.700 -0.063 0.000 2.817 57 S HA 0.316 4.787 4.470 0.002 0.000 0.262 57 S C 0.027 174.547 174.600 -0.134 0.000 1.051 57 S CA -0.293 57.873 58.200 -0.057 0.000 1.185 57 S CB 0.353 63.531 63.200 -0.037 0.000 1.152 57 S HN 0.682 nan 8.310 nan 0.000 0.653 58 K N 2.255 122.473 120.400 -0.303 0.000 2.284 58 K HA 0.421 4.742 4.320 0.002 0.000 0.287 58 K C -0.618 175.822 176.600 -0.267 0.000 1.081 58 K CA -0.299 55.734 56.287 -0.424 0.000 0.910 58 K CB 1.024 32.953 32.500 -0.952 0.000 1.088 58 K HN 0.321 nan 8.250 nan 0.000 0.478 59 L N 2.895 124.086 121.223 -0.054 0.000 2.461 59 L HA 0.050 4.391 4.340 0.002 0.000 0.272 59 L C 0.785 177.767 176.870 0.186 0.000 1.197 59 L CA 0.121 55.003 54.840 0.071 0.000 0.836 59 L CB 0.277 42.382 42.059 0.076 0.000 1.105 59 L HN 0.533 nan 8.230 nan 0.000 0.477 60 D N 0.794 121.332 120.400 0.230 0.000 2.387 60 D HA 0.124 4.765 4.640 0.002 0.000 0.251 60 D C -0.146 176.238 176.300 0.141 0.000 1.141 60 D CA -0.352 53.795 54.000 0.245 0.000 0.987 60 D CB 1.142 42.047 40.800 0.176 0.000 1.116 60 D HN 0.435 nan 8.370 nan 0.000 0.491 61 S N -0.448 115.314 115.700 0.103 0.000 2.626 61 S HA 0.246 4.717 4.470 0.002 0.000 0.303 61 S C 1.231 175.868 174.600 0.062 0.000 1.256 61 S CA 0.605 58.848 58.200 0.071 0.000 1.069 61 S CB 0.293 63.521 63.200 0.047 0.000 0.807 61 S HN 0.713 nan 8.310 nan 0.000 0.500 62 G N 2.208 111.045 108.800 0.061 0.000 2.225 62 G HA2 -0.231 3.730 3.960 0.002 0.000 0.267 62 G HA3 -0.231 3.730 3.960 0.002 0.000 0.267 62 G C 0.017 174.957 174.900 0.067 0.000 1.024 62 G CA 0.121 45.255 45.100 0.057 0.000 0.784 62 G HN 0.703 nan 8.290 nan 0.000 0.507 63 V N 1.158 121.120 119.914 0.079 0.000 2.439 63 V HA 0.430 4.551 4.120 0.002 0.000 0.282 63 V C -1.367 174.814 176.094 0.145 0.000 1.039 63 V CA -1.662 60.692 62.300 0.091 0.000 0.913 63 V CB 1.552 33.412 31.823 0.060 0.000 0.983 63 V HN 0.163 nan 8.190 nan 0.000 0.460 64 P HA 0.010 nan 4.420 nan 0.000 0.261 64 P C 0.503 177.928 177.300 0.210 0.000 1.183 64 P CA 0.051 63.277 63.100 0.211 0.000 0.761 64 P CB 0.359 32.220 31.700 0.269 0.000 0.785 65 D N 4.357 124.824 120.400 0.112 0.000 2.354 65 D HA -0.212 4.429 4.640 0.002 0.000 0.216 65 D C 1.142 177.468 176.300 0.044 0.000 0.970 65 D CA 0.926 54.972 54.000 0.076 0.000 0.905 65 D CB -0.273 40.551 40.800 0.041 0.000 0.903 65 D HN 0.534 nan 8.370 nan 0.000 0.508 66 R N -0.771 119.733 120.500 0.006 0.000 2.323 66 R HA 0.088 4.429 4.340 0.002 0.000 0.198 66 R C -0.072 176.099 176.300 -0.215 0.000 0.988 66 R CA -0.136 55.896 56.100 -0.115 0.000 1.041 66 R CB -0.570 29.623 30.300 -0.178 0.000 0.926 66 R HN -0.009 nan 8.270 nan 0.000 0.476 67 F N 1.828 121.758 119.950 -0.033 0.000 2.411 67 F HA 0.280 4.809 4.527 0.002 0.000 0.355 67 F C 0.129 175.883 175.800 -0.078 0.000 1.117 67 F CA -0.120 57.842 58.000 -0.063 0.000 1.139 67 F CB 1.836 40.818 39.000 -0.030 0.000 1.120 67 F HN -0.142 nan 8.300 nan 0.000 0.493 68 T N 2.305 116.880 114.554 0.035 0.000 2.824 68 T HA 0.689 5.040 4.350 0.002 0.000 0.282 68 T C 0.012 174.672 174.700 -0.066 0.000 0.993 68 T CA -0.919 61.170 62.100 -0.018 0.000 0.967 68 T CB 1.594 70.432 68.868 -0.051 0.000 0.960 68 T HN 0.777 nan 8.240 nan 0.000 0.441 69 G N 1.304 110.080 108.800 -0.039 0.000 2.566 69 G HA2 0.691 4.652 3.960 0.002 0.000 0.311 69 G HA3 0.691 4.652 3.960 0.002 0.000 0.311 69 G C -0.720 174.211 174.900 0.052 0.000 1.322 69 G CA -0.728 44.357 45.100 -0.025 0.000 0.969 69 G HN 0.934 nan 8.290 nan 0.000 0.490 70 S N -0.107 115.664 115.700 0.119 0.000 2.656 70 S HA 0.974 5.445 4.470 0.002 0.000 0.273 70 S C -0.043 174.682 174.600 0.210 0.000 1.168 70 S CA -0.093 58.179 58.200 0.121 0.000 0.817 70 S CB 1.730 64.958 63.200 0.047 0.000 1.146 70 S HN 2.553 nan 8.310 nan 0.000 0.475 71 G N -0.149 108.720 108.800 0.116 0.000 2.354 71 G HA2 0.486 4.447 3.960 0.002 0.000 0.582 71 G HA3 0.486 4.447 3.960 0.002 0.000 0.582 71 G C -0.671 174.168 174.900 -0.102 0.000 1.316 71 G CA 0.223 45.303 45.100 -0.034 0.000 0.995 71 G HN 2.416 nan 8.290 nan 0.000 0.573 72 S N -1.651 113.761 115.700 -0.480 0.000 2.611 72 S HA 0.885 5.356 4.470 0.002 0.000 0.270 72 S C 1.070 175.408 174.600 -0.436 0.000 1.131 72 S CA 0.747 58.781 58.200 -0.277 0.000 0.826 72 S CB 1.181 64.322 63.200 -0.099 0.000 1.095 72 S HN 3.110 nan 8.310 nan 0.000 0.461 73 G N 1.727 110.446 108.800 -0.135 0.000 2.889 73 G HA2 -0.339 3.622 3.960 0.002 0.000 0.308 73 G HA3 -0.339 3.622 3.960 0.002 0.000 0.308 73 G C 0.863 175.747 174.900 -0.025 0.000 1.248 73 G CA 1.594 46.655 45.100 -0.065 0.000 0.982 73 G HN 2.356 nan 8.290 nan 0.000 0.571 74 T N -2.128 112.338 114.554 -0.146 0.000 3.043 74 T HA 0.495 4.846 4.350 0.002 0.000 0.272 74 T C -0.288 174.327 174.700 -0.142 0.000 0.990 74 T CA 0.982 63.071 62.100 -0.019 0.000 0.897 74 T CB 0.725 69.602 68.868 0.015 0.000 1.111 74 T HN 0.455 nan 8.240 nan 0.000 0.529 75 D N 0.878 120.964 120.400 -0.523 0.000 2.502 75 D HA 0.660 5.301 4.640 0.002 0.000 0.249 75 D C -1.105 174.763 176.300 -0.719 0.000 1.092 75 D CA -0.343 53.431 54.000 -0.378 0.000 0.839 75 D CB 1.423 42.099 40.800 -0.208 0.000 1.264 75 D HN 0.232 nan 8.370 nan 0.000 0.511 76 F N -0.066 119.937 119.950 0.088 0.000 2.629 76 F HA 0.670 5.199 4.527 0.002 0.000 0.316 76 F C 0.236 176.177 175.800 0.235 0.000 1.081 76 F CA -0.635 57.456 58.000 0.152 0.000 0.954 76 F CB 2.493 41.586 39.000 0.155 0.000 1.337 76 F HN -0.060 nan 8.300 nan 0.000 0.474 77 T N 2.103 116.916 114.554 0.432 0.000 2.982 77 T HA 0.536 4.887 4.350 0.002 0.000 0.321 77 T C -2.038 172.676 174.700 0.023 0.000 1.229 77 T CA -0.478 61.766 62.100 0.240 0.000 1.044 77 T CB 2.060 70.978 68.868 0.084 0.000 1.184 77 T HN 0.487 nan 8.240 nan 0.000 0.477 78 L N 3.102 124.132 121.223 -0.321 0.000 2.349 78 L HA 0.671 5.012 4.340 0.002 0.000 0.278 78 L C -0.919 175.725 176.870 -0.377 0.000 0.996 78 L CA -0.223 54.225 54.840 -0.653 0.000 0.825 78 L CB 0.901 42.049 42.059 -1.518 0.000 1.243 78 L HN 0.503 nan 8.230 nan 0.000 0.412 79 K N 5.920 126.172 120.400 -0.248 0.000 2.259 79 K HA 0.660 4.981 4.320 0.002 0.000 0.249 79 K C -1.258 175.212 176.600 -0.217 0.000 0.942 79 K CA -0.684 55.485 56.287 -0.197 0.000 0.816 79 K CB 2.479 34.898 32.500 -0.134 0.000 1.155 79 K HN 0.508 nan 8.250 nan 0.000 0.428 80 I N 2.113 122.528 120.570 -0.258 0.000 2.411 80 I HA 0.028 4.199 4.170 0.002 0.000 0.284 80 I C 1.337 177.298 176.117 -0.259 0.000 1.012 80 I CA -0.396 60.677 61.300 -0.379 0.000 1.119 80 I CB 1.839 39.564 38.000 -0.458 0.000 1.261 80 I HN 0.780 nan 8.210 nan 0.000 0.448 81 S N 5.788 121.349 115.700 -0.232 0.000 2.359 81 S HA -0.064 4.407 4.470 0.002 0.000 0.224 81 S C 0.953 175.470 174.600 -0.138 0.000 1.035 81 S CA 0.862 58.969 58.200 -0.154 0.000 1.018 81 S CB -0.032 63.092 63.200 -0.127 0.000 0.876 81 S HN 0.680 nan 8.310 nan 0.000 0.448 82 R N 0.263 120.665 120.500 -0.162 0.000 2.510 82 R HA 0.585 4.926 4.340 0.002 0.000 0.294 82 R C -1.754 174.456 176.300 -0.150 0.000 1.056 82 R CA -0.431 55.594 56.100 -0.125 0.000 0.918 82 R CB 2.348 32.593 30.300 -0.091 0.000 1.187 82 R HN 0.101 nan 8.270 nan 0.000 0.437 83 V N 2.742 122.585 119.914 -0.118 0.000 2.732 83 V HA 0.255 4.376 4.120 0.002 0.000 0.297 83 V C 0.435 176.500 176.094 -0.049 0.000 1.060 83 V CA -0.040 62.202 62.300 -0.097 0.000 1.038 83 V CB 1.414 33.202 31.823 -0.059 0.000 1.003 83 V HN 0.723 nan 8.190 nan 0.000 0.481 84 E N 1.436 121.625 120.200 -0.018 0.000 2.393 84 E HA 0.589 4.940 4.350 0.002 0.000 0.265 84 E C 0.761 177.387 176.600 0.044 0.000 0.941 84 E CA -0.399 56.008 56.400 0.012 0.000 0.801 84 E CB 2.105 31.815 29.700 0.017 0.000 1.313 84 E HN 0.593 nan 8.360 nan 0.000 0.435 85 A N 0.722 123.564 122.820 0.038 0.000 1.972 85 A HA -0.194 4.127 4.320 0.002 0.000 0.219 85 A C 1.576 179.198 177.584 0.065 0.000 1.169 85 A CA 1.623 53.687 52.037 0.044 0.000 0.635 85 A CB -0.472 18.544 19.000 0.026 0.000 0.810 85 A HN 0.634 nan 8.150 nan 0.000 0.446 86 E N 0.010 120.255 120.200 0.076 0.000 2.204 86 E HA -0.151 4.200 4.350 0.002 0.000 0.194 86 E C 0.688 177.375 176.600 0.145 0.000 0.989 86 E CA 1.006 57.463 56.400 0.095 0.000 0.824 86 E CB -0.149 29.614 29.700 0.105 0.000 0.756 86 E HN 0.533 nan 8.360 nan 0.000 0.477 87 D N 0.378 120.896 120.400 0.197 0.000 2.355 87 D HA 0.011 4.652 4.640 0.002 0.000 0.218 87 D C 0.377 176.860 176.300 0.305 0.000 1.004 87 D CA 0.389 54.593 54.000 0.340 0.000 0.880 87 D CB 0.099 41.098 40.800 0.331 0.000 0.911 87 D HN 0.139 nan 8.370 nan 0.000 0.528 88 L N 0.474 121.804 121.223 0.178 0.000 2.380 88 L HA 0.456 4.797 4.340 0.002 0.000 0.273 88 L C 1.243 178.165 176.870 0.086 0.000 1.138 88 L CA 0.063 54.993 54.840 0.150 0.000 0.832 88 L CB 0.913 43.033 42.059 0.101 0.000 1.124 88 L HN 0.095 nan 8.230 nan 0.000 0.454 89 G N 2.308 111.160 108.800 0.087 0.000 2.356 89 G HA2 0.140 4.101 3.960 0.002 0.000 0.266 89 G HA3 0.140 4.101 3.960 0.002 0.000 0.266 89 G C -1.707 173.190 174.900 -0.006 0.000 1.312 89 G CA -0.778 44.324 45.100 0.003 0.000 0.922 89 G HN 0.293 nan 8.290 nan 0.000 0.480 90 V N 1.004 120.869 119.914 -0.081 0.000 2.370 90 V HA 0.570 4.691 4.120 0.002 0.000 0.283 90 V C -1.017 174.967 176.094 -0.183 0.000 1.023 90 V CA -0.560 61.688 62.300 -0.088 0.000 0.857 90 V CB 0.831 32.611 31.823 -0.072 0.000 0.985 90 V HN 0.543 nan 8.190 nan 0.000 0.443 91 Y N 4.353 124.618 120.300 -0.059 0.000 2.326 91 Y HA 0.604 5.155 4.550 0.002 0.000 0.337 91 Y C -0.348 175.554 175.900 0.004 0.000 1.023 91 Y CA -0.461 57.695 58.100 0.094 0.000 1.143 91 Y CB 1.190 39.761 38.460 0.186 0.000 1.183 91 Y HN 0.538 nan 8.280 nan 0.000 0.485 92 Y N 1.952 122.528 120.300 0.460 0.000 2.376 92 Y HA 0.499 5.050 4.550 0.003 0.000 0.340 92 Y C 0.026 176.107 175.900 0.303 0.000 0.965 92 Y CA -1.377 56.947 58.100 0.374 0.000 1.078 92 Y CB 1.320 39.993 38.460 0.355 0.000 1.193 92 Y HN 0.718 nan 8.280 nan 0.000 0.452 93 c N 2.997 121.634 118.600 0.062 0.000 2.370 93 c HA 0.814 5.385 4.570 0.002 0.000 0.354 93 c C -0.735 173.298 174.090 -0.096 0.000 1.218 93 c CA -0.829 55.143 56.329 -0.594 0.000 2.154 93 c CB 0.130 41.829 42.510 -1.352 0.000 2.391 93 c HN 0.995 nan 8.230 nan 0.000 0.540 94 W N 3.176 124.249 121.300 -0.379 0.000 3.296 94 W HA 0.612 5.274 4.660 0.005 0.000 0.314 94 W C -1.690 174.595 176.519 -0.390 0.000 1.238 94 W CA -0.870 56.227 57.345 -0.413 0.000 1.193 94 W CB 1.075 30.126 29.460 -0.681 0.000 1.383 94 W HN 0.878 nan 8.180 nan 0.000 0.545 95 Q N 1.187 120.907 119.800 -0.134 0.000 2.342 95 Q HA 0.695 5.036 4.340 0.002 0.000 0.267 95 Q C -0.082 175.912 176.000 -0.008 0.000 1.038 95 Q CA -0.423 55.267 55.803 -0.188 0.000 0.832 95 Q CB 2.183 30.843 28.738 -0.130 0.000 1.323 95 Q HN 0.685 nan 8.270 nan 0.000 0.448 96 G N 0.759 109.527 108.800 -0.052 0.000 3.377 96 G HA2 0.070 4.031 3.960 0.002 0.000 0.257 96 G HA3 0.070 4.031 3.960 0.002 0.000 0.257 96 G C 0.363 175.216 174.900 -0.079 0.000 1.038 96 G CA 0.150 45.254 45.100 0.007 0.000 0.809 96 G HN 0.656 nan 8.290 nan 0.000 0.526 97 T N 0.570 115.103 114.554 -0.036 0.000 2.857 97 T HA 0.050 4.401 4.350 0.002 0.000 0.266 97 T C 0.607 175.131 174.700 -0.294 0.000 1.048 97 T CA 0.680 62.699 62.100 -0.135 0.000 1.139 97 T CB -0.083 68.701 68.868 -0.141 0.000 0.874 97 T HN 0.305 nan 8.240 nan 0.000 0.455 98 H N -0.899 118.188 119.070 0.028 0.000 2.622 98 H HA 0.369 4.926 4.556 0.001 0.000 0.363 98 H C -1.207 174.158 175.328 0.063 0.000 1.151 98 H CA -1.201 54.881 56.048 0.056 0.000 1.184 98 H CB 1.411 31.203 29.762 0.050 0.000 1.643 98 H HN 0.151 nan 8.280 nan 0.000 0.531 99 F N 4.850 124.865 119.950 0.108 0.000 2.410 99 F HA 0.295 4.821 4.527 -0.002 0.000 0.348 99 F C -1.960 173.875 175.800 0.059 0.000 1.106 99 F CA -1.324 56.708 58.000 0.053 0.000 1.163 99 F CB 0.898 39.913 39.000 0.026 0.000 1.129 99 F HN 0.335 nan 8.300 nan 0.000 0.516 100 P HA 0.271 nan 4.420 nan 0.000 0.287 100 P C -1.252 175.822 177.300 -0.376 0.000 1.270 100 P CA -0.651 61.921 63.100 -0.880 0.000 0.844 100 P CB 1.418 32.687 31.700 -0.718 0.000 1.068 101 L N 1.837 122.841 121.223 -0.364 0.000 2.559 101 L HA 0.176 4.517 4.340 0.002 0.000 0.282 101 L C 1.255 177.993 176.870 -0.221 0.000 1.232 101 L CA 1.391 56.099 54.840 -0.220 0.000 0.885 101 L CB -0.830 41.072 42.059 -0.261 0.000 1.131 101 L HN 0.631 nan 8.230 nan 0.000 0.498 102 T N 0.040 114.478 114.554 -0.193 0.000 2.900 102 T HA 0.756 5.107 4.350 0.002 0.000 0.295 102 T C -0.507 174.084 174.700 -0.182 0.000 1.044 102 T CA -0.748 61.291 62.100 -0.102 0.000 0.995 102 T CB 1.146 70.010 68.868 -0.005 0.000 1.072 102 T HN 0.099 nan 8.240 nan 0.000 0.473 103 F N 0.168 120.148 119.950 0.051 0.000 2.556 103 F HA 0.728 5.255 4.527 0.000 0.000 0.327 103 F C 1.292 177.160 175.800 0.112 0.000 1.059 103 F CA -0.810 57.255 58.000 0.109 0.000 0.953 103 F CB 1.594 40.615 39.000 0.035 0.000 1.227 103 F HN 0.995 nan 8.300 nan 0.000 0.478 104 G N -0.054 108.956 108.800 0.350 0.000 2.588 104 G HA2 0.403 4.364 3.960 0.002 0.000 0.278 104 G HA3 0.403 4.364 3.960 0.002 0.000 0.278 104 G C 0.607 175.689 174.900 0.305 0.000 1.307 104 G CA -0.126 45.114 45.100 0.235 0.000 1.016 104 G HN 0.851 nan 8.290 nan 0.000 0.503 105 A N -1.612 121.324 122.820 0.193 0.000 2.123 105 A HA 0.535 4.856 4.320 0.002 0.000 0.214 105 A C 1.400 179.056 177.584 0.119 0.000 1.152 105 A CA 1.464 53.602 52.037 0.170 0.000 0.728 105 A CB -0.778 18.277 19.000 0.092 0.000 0.814 105 A HN 2.521 nan 8.150 nan 0.000 0.464 106 G N -2.438 106.334 108.800 -0.047 0.000 2.697 106 G HA2 0.167 4.128 3.960 0.002 0.000 0.686 106 G HA3 0.167 4.128 3.960 0.002 0.000 0.686 106 G C -0.568 174.228 174.900 -0.173 0.000 1.179 106 G CA -0.360 44.432 45.100 -0.512 0.000 0.765 106 G HN 0.601 nan 8.290 nan 0.000 0.649 107 T N 1.924 116.410 114.554 -0.113 0.000 2.864 107 T HA 0.493 4.844 4.350 0.002 0.000 0.299 107 T C 0.167 174.912 174.700 0.076 0.000 1.011 107 T CA -0.572 61.548 62.100 0.034 0.000 0.975 107 T CB 1.406 70.345 68.868 0.117 0.000 0.962 107 T HN 0.712 nan 8.240 nan 0.000 0.448 108 K N 3.744 124.174 120.400 0.051 0.000 2.258 108 K HA 0.429 4.750 4.320 0.002 0.000 0.284 108 K C -0.820 175.852 176.600 0.121 0.000 1.051 108 K CA -0.738 55.599 56.287 0.083 0.000 0.923 108 K CB 0.422 32.952 32.500 0.050 0.000 1.046 108 K HN 0.260 nan 8.250 nan 0.000 0.474 109 L N 5.038 126.365 121.223 0.174 0.000 2.265 109 L HA 0.234 4.575 4.340 0.002 0.000 0.288 109 L C -0.001 176.959 176.870 0.151 0.000 1.058 109 L CA 0.208 55.147 54.840 0.164 0.000 0.809 109 L CB 0.998 43.188 42.059 0.218 0.000 1.179 109 L HN 0.722 nan 8.230 nan 0.000 0.429 110 E N 3.534 123.826 120.200 0.153 0.000 2.299 110 E HA 0.670 5.021 4.350 0.002 0.000 0.260 110 E C -1.175 175.523 176.600 0.164 0.000 0.944 110 E CA -0.953 55.561 56.400 0.190 0.000 0.815 110 E CB 1.493 31.367 29.700 0.290 0.000 1.252 110 E HN 0.325 nan 8.360 nan 0.000 0.418 111 L N 1.714 123.025 121.223 0.146 0.000 2.292 111 L HA 0.367 4.708 4.340 0.002 0.000 0.284 111 L C 0.085 177.002 176.870 0.080 0.000 1.065 111 L CA -1.066 53.821 54.840 0.077 0.000 0.806 111 L CB 1.038 43.101 42.059 0.007 0.000 1.175 111 L HN 0.578 nan 8.230 nan 0.000 0.431 112 K N 4.444 124.872 120.400 0.046 0.000 2.237 112 K HA 0.429 4.750 4.320 0.002 0.000 0.270 112 K C -0.384 176.084 176.600 -0.220 0.000 1.015 112 K CA -0.006 56.286 56.287 0.009 0.000 0.949 112 K CB 0.782 33.316 32.500 0.057 0.000 0.976 112 K HN 0.707 nan 8.250 nan 0.000 0.472 113 R N 1.219 121.432 120.500 -0.479 0.000 2.762 113 R HA 0.702 5.043 4.340 0.002 0.000 0.271 113 R C -1.339 174.761 176.300 -0.333 0.000 1.038 113 R CA -1.007 54.831 56.100 -0.437 0.000 0.906 113 R CB 0.315 30.296 30.300 -0.532 0.000 1.259 113 R HN 0.487 nan 8.270 nan 0.000 0.457 114 A N 0.889 123.607 122.820 -0.170 0.000 2.407 114 A HA 0.282 4.603 4.320 0.002 0.000 0.248 114 A C -0.752 176.883 177.584 0.085 0.000 1.082 114 A CA -0.295 51.731 52.037 -0.017 0.000 0.785 114 A CB -0.056 18.944 19.000 -0.001 0.000 1.020 114 A HN 0.614 nan 8.150 nan 0.000 0.489 115 D N 1.083 121.612 120.400 0.216 0.000 2.417 115 D HA 0.426 5.067 4.640 0.002 0.000 0.250 115 D C 0.096 176.550 176.300 0.256 0.000 1.166 115 D CA 1.224 55.433 54.000 0.348 0.000 0.881 115 D CB 0.880 41.859 40.800 0.299 0.000 1.164 115 D HN 0.682 nan 8.370 nan 0.000 0.467 116 A N 1.799 124.794 122.820 0.292 0.000 2.330 116 A HA 0.703 5.024 4.320 0.002 0.000 0.313 116 A C -0.030 177.614 177.584 0.100 0.000 1.124 116 A CA -0.753 51.386 52.037 0.171 0.000 0.774 116 A CB 1.232 20.316 19.000 0.141 0.000 1.198 116 A HN 0.564 nan 8.150 nan 0.000 0.465 117 A N 3.906 126.740 122.820 0.024 0.000 2.332 117 A HA 0.722 5.043 4.320 0.002 0.000 0.258 117 A C -2.257 175.294 177.584 -0.056 0.000 1.087 117 A CA -1.271 50.689 52.037 -0.129 0.000 0.802 117 A CB -0.235 18.753 19.000 -0.020 0.000 1.042 117 A HN 0.627 nan 8.150 nan 0.000 0.489 118 P HA 0.260 nan 4.420 nan 0.000 0.282 118 P C -0.666 176.665 177.300 0.052 0.000 1.249 118 P CA -0.064 63.078 63.100 0.070 0.000 0.806 118 P CB 0.908 32.601 31.700 -0.012 0.000 0.984 119 T N 1.864 116.476 114.554 0.097 0.000 2.733 119 T HA 0.305 4.656 4.350 0.002 0.000 0.294 119 T C 0.219 174.973 174.700 0.089 0.000 0.956 119 T CA -0.302 61.842 62.100 0.073 0.000 0.987 119 T CB 0.332 69.246 68.868 0.076 0.000 0.920 119 T HN 0.095 nan 8.240 nan 0.000 0.470 120 V N 3.405 123.346 119.914 0.046 0.000 2.532 120 V HA 0.611 4.732 4.120 0.002 0.000 0.295 120 V C 0.087 176.187 176.094 0.009 0.000 1.041 120 V CA -0.647 61.672 62.300 0.031 0.000 0.926 120 V CB 1.820 33.623 31.823 -0.033 0.000 0.992 120 V HN 0.946 nan 8.190 nan 0.000 0.457 121 S N 4.781 120.485 115.700 0.006 0.000 2.736 121 S HA 0.576 5.047 4.470 0.002 0.000 0.285 121 S C -0.679 173.686 174.600 -0.392 0.000 1.163 121 S CA -0.310 57.788 58.200 -0.170 0.000 1.025 121 S CB 1.444 64.657 63.200 0.021 0.000 1.030 121 S HN 0.661 nan 8.310 nan 0.000 0.486 122 I N 3.466 123.751 120.570 -0.474 0.000 2.460 122 I HA 0.666 4.837 4.170 0.002 0.000 0.298 122 I C -1.748 174.009 176.117 -0.600 0.000 0.989 122 I CA -1.040 60.085 61.300 -0.292 0.000 1.173 122 I CB 0.811 38.848 38.000 0.061 0.000 1.338 122 I HN 0.533 nan 8.210 nan 0.000 0.456 123 F N 7.285 127.218 119.950 -0.029 0.000 2.547 123 F HA 0.538 5.066 4.527 0.002 0.000 0.316 123 F C -2.231 173.350 175.800 -0.365 0.000 1.121 123 F CA -2.173 55.700 58.000 -0.212 0.000 0.911 123 F CB 1.381 40.281 39.000 -0.166 0.000 1.179 123 F HN 0.263 nan 8.300 nan 0.000 0.443 124 P HA 0.245 nan 4.420 nan 0.000 0.274 124 P C -2.707 174.408 177.300 -0.308 0.000 1.256 124 P CA -1.651 61.027 63.100 -0.703 0.000 0.795 124 P CB 0.075 31.200 31.700 -0.959 0.000 1.038 125 P HA 0.038 nan 4.420 nan 0.000 0.268 125 P C 0.302 177.466 177.300 -0.227 0.000 1.204 125 P CA 0.217 63.115 63.100 -0.336 0.000 0.768 125 P CB 0.015 31.369 31.700 -0.577 0.000 0.842 126 S N 1.140 116.742 115.700 -0.164 0.000 2.589 126 S HA 0.045 4.516 4.470 0.002 0.000 0.265 126 S C 1.476 176.022 174.600 -0.090 0.000 1.342 126 S CA 0.184 58.318 58.200 -0.110 0.000 1.005 126 S CB 0.137 63.282 63.200 -0.092 0.000 0.909 126 S HN 0.509 nan 8.310 nan 0.000 0.555 127 S N 0.495 116.162 115.700 -0.056 0.000 2.423 127 S HA -0.117 4.354 4.470 0.002 0.000 0.231 127 S C 1.249 175.827 174.600 -0.036 0.000 1.014 127 S CA 0.962 59.141 58.200 -0.034 0.000 0.965 127 S CB -0.662 62.528 63.200 -0.017 0.000 0.785 127 S HN 0.775 nan 8.310 nan 0.000 0.495 128 E N 1.606 121.780 120.200 -0.044 0.000 2.072 128 E HA -0.059 4.292 4.350 0.002 0.000 0.190 128 E C 2.188 178.759 176.600 -0.048 0.000 0.982 128 E CA 1.167 57.543 56.400 -0.040 0.000 0.803 128 E CB -0.389 29.287 29.700 -0.040 0.000 0.755 128 E HN 0.724 nan 8.360 nan 0.000 0.453 129 Q N -0.111 119.649 119.800 -0.067 0.000 2.230 129 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 129 Q C 1.829 177.783 176.000 -0.076 0.000 0.963 129 Q CA 0.560 56.317 55.803 -0.077 0.000 0.866 129 Q CB 0.078 28.753 28.738 -0.105 0.000 0.931 129 Q HN 0.207 nan 8.270 nan 0.000 0.452 130 L N 0.028 121.205 121.223 -0.077 0.000 2.044 130 L HA -0.087 4.254 4.340 0.002 0.000 0.205 130 L C 2.123 178.979 176.870 -0.023 0.000 1.075 130 L CA 1.827 56.632 54.840 -0.057 0.000 0.747 130 L CB -0.627 41.401 42.059 -0.051 0.000 0.903 130 L HN 0.116 nan 8.230 nan 0.000 0.435 131 T N -1.321 113.221 114.554 -0.020 0.000 2.977 131 T HA -0.098 4.254 4.350 0.002 0.000 0.271 131 T C 1.673 176.366 174.700 -0.012 0.000 1.105 131 T CA 1.363 63.457 62.100 -0.010 0.000 1.116 131 T CB -0.173 68.689 68.868 -0.010 0.000 0.878 131 T HN 0.309 nan 8.240 nan 0.000 0.509 132 S N -0.197 115.491 115.700 -0.020 0.000 2.575 132 S HA 0.396 4.867 4.470 0.002 0.000 0.215 132 S C 1.773 176.362 174.600 -0.018 0.000 0.966 132 S CA 0.337 58.525 58.200 -0.019 0.000 0.911 132 S CB 0.320 63.504 63.200 -0.027 0.000 0.780 132 S HN 0.691 nan 8.310 nan 0.000 0.514 133 G N 0.976 109.767 108.800 -0.015 0.000 2.175 133 G HA2 -0.142 3.819 3.960 0.002 0.000 0.244 133 G HA3 -0.142 3.819 3.960 0.002 0.000 0.244 133 G C 0.239 175.128 174.900 -0.019 0.000 0.982 133 G CA -0.318 44.777 45.100 -0.009 0.000 0.641 133 G HN 0.821 nan 8.290 nan 0.000 0.527 134 G N -0.850 107.926 108.800 -0.041 0.000 2.509 134 G HA2 0.852 4.814 3.960 0.002 0.000 0.328 134 G HA3 0.852 4.814 3.960 0.002 0.000 0.328 134 G C -0.263 174.570 174.900 -0.111 0.000 1.194 134 G CA -0.104 44.958 45.100 -0.063 0.000 0.967 134 G HN 1.685 nan 8.290 nan 0.000 0.488 135 A N 0.462 123.197 122.820 -0.142 0.000 2.684 135 A HA 0.647 4.968 4.320 0.002 0.000 0.289 135 A C -0.400 177.034 177.584 -0.251 0.000 1.139 135 A CA -0.426 51.454 52.037 -0.263 0.000 0.793 135 A CB 0.833 19.670 19.000 -0.271 0.000 1.334 135 A HN 0.691 nan 8.150 nan 0.000 0.408 136 S N 0.971 116.521 115.700 -0.251 0.000 2.456 136 S HA 0.582 5.053 4.470 0.002 0.000 0.316 136 S C -0.188 174.277 174.600 -0.225 0.000 1.089 136 S CA -0.502 57.570 58.200 -0.213 0.000 1.101 136 S CB 1.506 64.612 63.200 -0.157 0.000 0.995 136 S HN 0.612 nan 8.310 nan 0.000 0.468 137 V N 4.236 124.011 119.914 -0.232 0.000 2.398 137 V HA 0.481 4.602 4.120 0.002 0.000 0.286 137 V C -0.151 175.914 176.094 -0.048 0.000 1.026 137 V CA -0.589 61.634 62.300 -0.129 0.000 0.868 137 V CB 1.424 33.161 31.823 -0.142 0.000 0.982 137 V HN 0.668 nan 8.190 nan 0.000 0.443 138 V N 3.763 123.732 119.914 0.092 0.000 2.581 138 V HA 0.554 4.675 4.120 0.002 0.000 0.303 138 V C -0.271 175.944 176.094 0.203 0.000 1.041 138 V CA -0.519 61.829 62.300 0.080 0.000 0.907 138 V CB 1.916 33.636 31.823 -0.172 0.000 0.994 138 V HN 0.995 nan 8.190 nan 0.000 0.442 139 c N 5.314 123.971 118.600 0.094 0.000 2.481 139 c HA 0.774 5.345 4.570 0.002 0.000 0.324 139 c C -1.124 172.913 174.090 -0.088 0.000 1.170 139 c CA -0.633 55.696 56.329 0.000 0.000 1.361 139 c CB 0.227 42.700 42.510 -0.063 0.000 1.977 139 c HN 0.676 nan 8.230 nan 0.000 0.459 140 F N 5.449 125.524 119.950 0.208 0.000 2.450 140 F HA 0.745 5.273 4.527 0.001 0.000 0.332 140 F C -0.167 175.699 175.800 0.111 0.000 1.093 140 F CA -1.058 57.041 58.000 0.164 0.000 1.003 140 F CB 1.438 40.563 39.000 0.207 0.000 1.151 140 F HN 0.245 nan 8.300 nan 0.000 0.474 141 L N 4.352 125.771 121.223 0.327 0.000 2.401 141 L HA 0.421 4.762 4.340 0.002 0.000 0.263 141 L C -0.652 176.456 176.870 0.396 0.000 1.004 141 L CA -0.389 54.609 54.840 0.264 0.000 0.881 141 L CB 0.562 42.710 42.059 0.149 0.000 1.219 141 L HN 0.437 nan 8.230 nan 0.000 0.441 142 N N 1.829 120.706 118.700 0.294 0.000 2.430 142 N HA 0.345 5.086 4.740 0.002 0.000 0.298 142 N C -0.340 175.268 175.510 0.164 0.000 1.130 142 N CA -0.828 52.341 53.050 0.198 0.000 0.894 142 N CB 1.130 39.676 38.487 0.099 0.000 1.209 142 N HN 0.377 nan 8.380 nan 0.000 0.503 143 N N 0.018 118.733 118.700 0.024 0.000 2.629 143 N HA -0.221 4.520 4.740 0.002 0.000 0.278 143 N C -1.271 174.282 175.510 0.072 0.000 1.102 143 N CA 0.761 53.799 53.050 -0.020 0.000 0.759 143 N CB -1.452 37.036 38.487 0.001 0.000 0.911 143 N HN 0.480 nan 8.380 nan 0.000 0.553 144 F N -1.591 118.423 119.950 0.106 0.000 2.611 144 F HA 0.855 5.382 4.527 0.001 0.000 0.324 144 F C -0.492 175.477 175.800 0.282 0.000 1.061 144 F CA -1.475 56.563 58.000 0.062 0.000 0.954 144 F CB 1.558 40.486 39.000 -0.121 0.000 1.301 144 F HN 0.056 nan 8.300 nan 0.000 0.482 145 Y N 1.356 121.928 120.300 0.454 0.000 2.480 145 Y HA 0.537 5.089 4.550 0.002 0.000 0.329 145 Y C -3.082 173.161 175.900 0.572 0.000 1.127 145 Y CA -2.202 56.184 58.100 0.476 0.000 1.037 145 Y CB 2.484 41.104 38.460 0.267 0.000 1.320 145 Y HN 0.448 nan 8.280 nan 0.000 0.446 146 P HA 0.204 nan 4.420 nan 0.000 0.279 146 P C -0.158 177.116 177.300 -0.044 0.000 1.282 146 P CA -0.250 62.377 63.100 -0.790 0.000 0.788 146 P CB 0.816 32.084 31.700 -0.720 0.000 1.139 147 K N -0.765 119.430 120.400 -0.341 0.000 2.160 147 K HA -0.150 4.171 4.320 0.002 0.000 0.206 147 K C -0.230 176.403 176.600 0.055 0.000 1.047 147 K CA 1.493 57.579 56.287 -0.335 0.000 0.930 147 K CB -0.886 31.035 32.500 -0.965 0.000 0.720 147 K HN 0.243 nan 8.250 nan 0.000 0.450 148 D N 1.221 121.581 120.400 -0.066 0.000 2.401 148 D HA 0.266 4.907 4.640 0.002 0.000 0.254 148 D C -0.560 175.717 176.300 -0.038 0.000 1.192 148 D CA 0.404 54.367 54.000 -0.062 0.000 0.885 148 D CB 0.719 41.448 40.800 -0.117 0.000 1.147 148 D HN 0.326 nan 8.370 nan 0.000 0.478 149 I N 2.002 122.556 120.570 -0.026 0.000 2.842 149 I HA 0.280 4.451 4.170 0.002 0.000 0.297 149 I C -1.721 174.387 176.117 -0.014 0.000 1.380 149 I CA -0.822 60.425 61.300 -0.088 0.000 1.018 149 I CB 2.106 39.888 38.000 -0.364 0.000 1.311 149 I HN 0.110 nan 8.210 nan 0.000 0.439 150 N N 5.201 123.877 118.700 -0.039 0.000 2.321 150 N HA 0.543 5.284 4.740 0.002 0.000 0.299 150 N C -1.959 173.523 175.510 -0.045 0.000 1.048 150 N CA -0.345 52.699 53.050 -0.011 0.000 0.836 150 N CB 2.310 40.785 38.487 -0.018 0.000 1.269 150 N HN 0.410 nan 8.380 nan 0.000 0.486 151 V N 2.824 122.721 119.914 -0.029 0.000 2.448 151 V HA 0.627 4.748 4.120 0.002 0.000 0.295 151 V C -0.854 175.173 176.094 -0.112 0.000 1.025 151 V CA -0.629 61.606 62.300 -0.109 0.000 0.859 151 V CB 1.253 33.011 31.823 -0.109 0.000 0.988 151 V HN 0.782 nan 8.190 nan 0.000 0.431 152 K N 5.541 125.816 120.400 -0.209 0.000 2.259 152 K HA 0.620 4.941 4.320 0.002 0.000 0.252 152 K C -1.873 174.558 176.600 -0.282 0.000 0.936 152 K CA -0.358 55.844 56.287 -0.142 0.000 0.810 152 K CB 1.542 33.987 32.500 -0.092 0.000 1.143 152 K HN 0.674 nan 8.250 nan 0.000 0.427 153 W N 2.959 124.255 121.300 -0.007 0.000 2.736 153 W HA 0.540 5.201 4.660 0.002 0.000 0.335 153 W C -0.605 175.895 176.519 -0.031 0.000 1.059 153 W CA -0.596 56.744 57.345 -0.008 0.000 1.226 153 W CB 1.977 31.441 29.460 0.008 0.000 1.416 153 W HN 0.246 nan 8.180 nan 0.000 0.505 154 K N 3.761 124.301 120.400 0.232 0.000 2.513 154 K HA 0.522 4.843 4.320 0.002 0.000 0.251 154 K C -1.222 175.361 176.600 -0.028 0.000 0.939 154 K CA -0.832 55.493 56.287 0.062 0.000 0.793 154 K CB 2.378 34.877 32.500 -0.002 0.000 1.241 154 K HN 0.372 nan 8.250 nan 0.000 0.431 155 I N 2.804 123.278 120.570 -0.159 0.000 2.355 155 I HA 0.110 4.281 4.170 0.002 0.000 0.288 155 I C -0.713 175.211 176.117 -0.322 0.000 0.999 155 I CA -0.512 60.528 61.300 -0.433 0.000 1.163 155 I CB 1.269 38.917 38.000 -0.586 0.000 1.316 155 I HN 0.655 nan 8.210 nan 0.000 0.454 156 D N 5.817 126.020 120.400 -0.329 0.000 2.803 156 D HA -0.182 4.459 4.640 0.002 0.000 0.233 156 D C 1.215 177.447 176.300 -0.112 0.000 1.182 156 D CA 1.609 55.503 54.000 -0.177 0.000 0.726 156 D CB -0.904 39.837 40.800 -0.098 0.000 0.987 156 D HN 1.079 nan 8.370 nan 0.000 0.412 157 G N -0.415 108.322 108.800 -0.105 0.000 2.322 157 G HA2 -0.379 3.582 3.960 0.002 0.000 0.264 157 G HA3 -0.379 3.582 3.960 0.002 0.000 0.264 157 G C 0.513 175.381 174.900 -0.053 0.000 0.992 157 G CA 0.892 45.952 45.100 -0.067 0.000 0.624 157 G HN 1.058 nan 8.290 nan 0.000 0.543 158 S N 0.545 116.208 115.700 -0.062 0.000 2.438 158 S HA 0.498 4.970 4.470 0.002 0.000 0.293 158 S C 0.357 174.934 174.600 -0.037 0.000 1.141 158 S CA 0.216 58.389 58.200 -0.044 0.000 1.080 158 S CB 1.101 64.276 63.200 -0.042 0.000 0.978 158 S HN 0.537 nan 8.310 nan 0.000 0.479 159 E N 2.334 122.529 120.200 -0.008 0.000 2.458 159 E HA 0.045 4.396 4.350 0.002 0.000 0.264 159 E C -0.251 176.361 176.600 0.019 0.000 1.097 159 E CA 0.048 56.462 56.400 0.024 0.000 0.973 159 E CB 0.440 30.157 29.700 0.029 0.000 0.963 159 E HN 0.486 nan 8.360 nan 0.000 0.451 160 R N 1.763 122.298 120.500 0.058 0.000 2.575 160 R HA 0.057 4.398 4.340 0.002 0.000 0.292 160 R C 0.075 176.414 176.300 0.066 0.000 1.246 160 R CA -0.092 56.026 56.100 0.030 0.000 0.973 160 R CB 0.501 30.793 30.300 -0.014 0.000 1.187 160 R HN 0.680 nan 8.270 nan 0.000 0.478 161 Q N 1.284 121.115 119.800 0.051 0.000 2.354 161 Q HA 0.174 4.515 4.340 0.002 0.000 0.203 161 Q C -0.354 175.671 176.000 0.043 0.000 0.933 161 Q CA 0.248 56.091 55.803 0.067 0.000 0.901 161 Q CB 0.293 29.066 28.738 0.058 0.000 1.007 161 Q HN 0.279 nan 8.270 nan 0.000 0.495 162 N N 0.787 119.496 118.700 0.014 0.000 2.498 162 N HA 0.343 5.084 4.740 0.002 0.000 0.287 162 N C 0.321 175.812 175.510 -0.032 0.000 1.097 162 N CA 0.761 53.811 53.050 -0.000 0.000 0.973 162 N CB 1.438 39.925 38.487 -0.000 0.000 1.153 162 N HN 0.408 nan 8.380 nan 0.000 0.472 163 G N -0.520 108.259 108.800 -0.035 0.000 2.132 163 G HA2 -0.219 3.742 3.960 0.002 0.000 0.234 163 G HA3 -0.219 3.742 3.960 0.002 0.000 0.234 163 G C -0.361 174.472 174.900 -0.111 0.000 0.989 163 G CA 0.195 45.253 45.100 -0.070 0.000 0.676 163 G HN 0.579 nan 8.290 nan 0.000 0.522 164 V N 0.543 120.417 119.914 -0.067 0.000 2.370 164 V HA 0.846 4.967 4.120 0.002 0.000 0.283 164 V C -0.363 175.737 176.094 0.009 0.000 1.023 164 V CA -1.029 61.241 62.300 -0.051 0.000 0.857 164 V CB 1.461 33.320 31.823 0.061 0.000 0.985 164 V HN 0.570 nan 8.190 nan 0.000 0.443 165 L N 7.376 128.596 121.223 -0.005 0.000 2.356 165 L HA 0.698 5.040 4.340 0.002 0.000 0.277 165 L C -0.411 176.440 176.870 -0.032 0.000 0.996 165 L CA -0.020 54.819 54.840 -0.001 0.000 0.822 165 L CB 2.045 44.097 42.059 -0.012 0.000 1.256 165 L HN 0.695 nan 8.230 nan 0.000 0.413 166 N N 2.071 120.713 118.700 -0.098 0.000 2.404 166 N HA 0.667 5.408 4.740 0.002 0.000 0.297 166 N C -1.337 173.850 175.510 -0.538 0.000 1.163 166 N CA -0.555 52.286 53.050 -0.349 0.000 0.864 166 N CB 2.107 40.295 38.487 -0.499 0.000 1.247 166 N HN 0.486 nan 8.380 nan 0.000 0.510 167 S N 0.082 115.347 115.700 -0.725 0.000 2.536 167 S HA 0.660 5.131 4.470 0.002 0.000 0.271 167 S C -1.990 172.332 174.600 -0.464 0.000 1.134 167 S CA -0.738 57.202 58.200 -0.435 0.000 0.897 167 S CB 0.730 63.876 63.200 -0.090 0.000 1.094 167 S HN 0.443 nan 8.310 nan 0.000 0.473 168 W N 2.893 124.271 121.300 0.131 0.000 2.819 168 W HA 0.364 5.024 4.660 0.001 0.000 0.337 168 W C 0.286 176.879 176.519 0.123 0.000 1.077 168 W CA -0.876 56.558 57.345 0.147 0.000 1.226 168 W CB 1.581 31.128 29.460 0.146 0.000 1.419 168 W HN 0.789 nan 8.180 nan 0.000 0.502 169 T N -1.294 113.459 114.554 0.332 0.000 2.816 169 T HA 0.222 4.573 4.350 0.002 0.000 0.282 169 T C 0.022 174.871 174.700 0.248 0.000 0.993 169 T CA -0.492 61.735 62.100 0.211 0.000 0.994 169 T CB 1.389 70.322 68.868 0.107 0.000 1.025 169 T HN 0.129 nan 8.240 nan 0.000 0.529 170 D N 0.181 120.671 120.400 0.151 0.000 2.411 170 D HA 0.170 4.811 4.640 0.002 0.000 0.251 170 D C 0.245 176.554 176.300 0.015 0.000 1.201 170 D CA -0.432 53.652 54.000 0.139 0.000 0.996 170 D CB 0.367 41.213 40.800 0.077 0.000 1.101 170 D HN 0.660 nan 8.370 nan 0.000 0.504 171 Q N 0.635 120.380 119.800 -0.092 0.000 2.311 171 Q HA 0.012 4.353 4.340 0.002 0.000 0.272 171 Q C -0.746 175.098 176.000 -0.260 0.000 1.012 171 Q CA -0.242 55.273 55.803 -0.480 0.000 0.891 171 Q CB 0.554 29.049 28.738 -0.405 0.000 1.201 171 Q HN 0.249 nan 8.270 nan 0.000 0.391 172 D N 1.262 121.489 120.400 -0.289 0.000 2.450 172 D HA -0.063 4.578 4.640 0.002 0.000 0.247 172 D C 0.910 177.133 176.300 -0.128 0.000 1.162 172 D CA 0.534 54.434 54.000 -0.166 0.000 0.879 172 D CB 0.897 41.602 40.800 -0.159 0.000 1.163 172 D HN 0.574 nan 8.370 nan 0.000 0.472 173 S N 3.348 118.998 115.700 -0.083 0.000 2.474 173 S HA -0.171 4.300 4.470 0.002 0.000 0.235 173 S C 1.570 176.135 174.600 -0.059 0.000 0.997 173 S CA 0.749 58.913 58.200 -0.060 0.000 0.949 173 S CB -0.019 63.158 63.200 -0.039 0.000 0.766 173 S HN 0.575 nan 8.310 nan 0.000 0.517 174 K N 1.729 122.091 120.400 -0.065 0.000 2.102 174 K HA -0.035 4.286 4.320 0.002 0.000 0.206 174 K C 1.350 177.909 176.600 -0.068 0.000 1.031 174 K CA 1.306 57.559 56.287 -0.057 0.000 0.962 174 K CB -0.189 32.281 32.500 -0.049 0.000 0.811 174 K HN 0.445 nan 8.250 nan 0.000 0.453 175 D N -0.671 119.680 120.400 -0.080 0.000 2.350 175 D HA 0.049 4.690 4.640 0.002 0.000 0.213 175 D C -0.013 176.214 176.300 -0.122 0.000 1.031 175 D CA 0.295 54.243 54.000 -0.087 0.000 0.861 175 D CB 0.544 41.301 40.800 -0.071 0.000 0.926 175 D HN 0.165 nan 8.370 nan 0.000 0.520 176 S N -1.207 114.405 115.700 -0.148 0.000 3.382 176 S HA -0.183 4.288 4.470 0.002 0.000 0.293 176 S C 0.582 175.041 174.600 -0.235 0.000 1.262 176 S CA 1.024 59.108 58.200 -0.193 0.000 0.969 176 S CB -2.538 60.552 63.200 -0.182 0.000 1.136 176 S HN 0.861 nan 8.310 nan 0.000 0.635 177 T N -1.287 113.132 114.554 -0.226 0.000 2.884 177 T HA 0.759 5.110 4.350 0.002 0.000 0.277 177 T C -0.290 174.125 174.700 -0.474 0.000 0.976 177 T CA -0.558 61.431 62.100 -0.186 0.000 0.956 177 T CB 0.992 69.806 68.868 -0.089 0.000 1.113 177 T HN 0.181 nan 8.240 nan 0.000 0.554 178 Y N -0.892 119.214 120.300 -0.324 0.000 2.562 178 Y HA 0.661 5.212 4.550 0.002 0.000 0.343 178 Y C 0.283 175.724 175.900 -0.764 0.000 1.025 178 Y CA -0.896 56.925 58.100 -0.466 0.000 1.082 178 Y CB 2.665 40.849 38.460 -0.461 0.000 1.264 178 Y HN 0.786 nan 8.280 nan 0.000 0.478 179 S N 2.450 118.039 115.700 -0.186 0.000 2.546 179 S HA 0.662 5.134 4.470 0.002 0.000 0.274 179 S C -1.321 173.417 174.600 0.230 0.000 1.121 179 S CA -0.889 57.305 58.200 -0.010 0.000 0.887 179 S CB 1.932 65.135 63.200 0.005 0.000 1.094 179 S HN 0.660 nan 8.310 nan 0.000 0.474 180 M N 2.142 121.958 119.600 0.361 0.000 2.457 180 M HA 0.633 5.114 4.480 0.002 0.000 0.300 180 M C -1.344 175.065 176.300 0.182 0.000 1.141 180 M CA -0.337 55.085 55.300 0.202 0.000 0.901 180 M CB 2.068 34.808 32.600 0.233 0.000 1.687 180 M HN 0.627 nan 8.290 nan 0.000 0.449 181 S N 2.033 117.773 115.700 0.066 0.000 2.473 181 S HA 0.665 5.136 4.470 0.002 0.000 0.307 181 S C -1.356 173.240 174.600 -0.006 0.000 1.094 181 S CA -0.456 57.854 58.200 0.182 0.000 1.070 181 S CB 1.554 64.915 63.200 0.268 0.000 1.019 181 S HN 0.716 nan 8.310 nan 0.000 0.480 182 S N 3.390 119.123 115.700 0.054 0.000 2.647 182 S HA 0.662 5.133 4.470 0.002 0.000 0.300 182 S C -0.995 173.741 174.600 0.227 0.000 1.129 182 S CA -0.418 57.858 58.200 0.126 0.000 1.029 182 S CB 1.116 64.443 63.200 0.213 0.000 1.007 182 S HN 0.726 nan 8.310 nan 0.000 0.484 183 T N 4.946 119.560 114.554 0.101 0.000 2.807 183 T HA 0.485 4.836 4.350 0.002 0.000 0.279 183 T C -0.950 173.636 174.700 -0.191 0.000 0.993 183 T CA -0.461 61.627 62.100 -0.021 0.000 0.970 183 T CB 1.224 70.055 68.868 -0.060 0.000 0.950 183 T HN 0.546 nan 8.240 nan 0.000 0.441 184 L N 3.872 124.823 121.223 -0.453 0.000 2.277 184 L HA 0.484 4.825 4.340 0.002 0.000 0.284 184 L C -0.206 176.449 176.870 -0.359 0.000 1.028 184 L CA 0.046 54.509 54.840 -0.628 0.000 0.835 184 L CB 0.571 41.880 42.059 -1.251 0.000 1.215 184 L HN 0.581 nan 8.230 nan 0.000 0.425 185 T N 6.574 120.989 114.554 -0.233 0.000 2.743 185 T HA 0.616 4.967 4.350 0.002 0.000 0.293 185 T C -0.079 174.550 174.700 -0.118 0.000 0.945 185 T CA -0.160 61.845 62.100 -0.158 0.000 1.030 185 T CB 0.454 69.257 68.868 -0.109 0.000 0.912 185 T HN 0.446 nan 8.240 nan 0.000 0.483 186 L N 2.044 123.208 121.223 -0.097 0.000 2.303 186 L HA 0.636 4.977 4.340 0.002 0.000 0.256 186 L C 0.854 177.715 176.870 -0.015 0.000 1.034 186 L CA -1.374 53.447 54.840 -0.033 0.000 0.832 186 L CB 2.088 44.163 42.059 0.025 0.000 1.403 186 L HN 0.598 nan 8.230 nan 0.000 0.419 187 T N -3.276 111.294 114.554 0.026 0.000 2.849 187 T HA 0.170 4.521 4.350 0.002 0.000 0.284 187 T C 0.725 175.466 174.700 0.069 0.000 1.004 187 T CA -0.558 61.561 62.100 0.031 0.000 1.021 187 T CB 1.669 70.559 68.868 0.038 0.000 1.013 187 T HN 0.702 nan 8.240 nan 0.000 0.527 188 K N 0.263 120.697 120.400 0.058 0.000 2.057 188 K HA -0.146 4.176 4.320 0.002 0.000 0.206 188 K C 1.441 178.131 176.600 0.150 0.000 1.050 188 K CA 1.569 57.915 56.287 0.099 0.000 0.935 188 K CB -0.249 32.285 32.500 0.057 0.000 0.715 188 K HN 0.619 nan 8.250 nan 0.000 0.439 189 D N 0.714 121.174 120.400 0.100 0.000 2.104 189 D HA -0.206 4.435 4.640 0.002 0.000 0.194 189 D C 1.699 178.064 176.300 0.109 0.000 0.994 189 D CA 1.241 55.292 54.000 0.085 0.000 0.830 189 D CB -0.171 40.661 40.800 0.054 0.000 0.959 189 D HN 0.434 nan 8.370 nan 0.000 0.452 190 E N -0.733 119.548 120.200 0.135 0.000 2.338 190 E HA -0.196 4.156 4.350 0.002 0.000 0.197 190 E C 1.776 178.565 176.600 0.316 0.000 1.007 190 E CA 0.355 56.869 56.400 0.191 0.000 0.849 190 E CB -0.044 29.752 29.700 0.160 0.000 0.774 190 E HN 0.335 nan 8.360 nan 0.000 0.506 191 Y N 1.024 121.423 120.300 0.165 0.000 2.420 191 Y HA 0.065 4.617 4.550 0.002 0.000 0.292 191 Y C 0.933 176.982 175.900 0.249 0.000 1.119 191 Y CA 1.062 59.286 58.100 0.206 0.000 1.229 191 Y CB 0.402 38.888 38.460 0.044 0.000 1.026 191 Y HN -0.038 nan 8.280 nan 0.000 0.554 192 E N 0.260 120.489 120.200 0.047 0.000 2.368 192 E HA 0.125 4.476 4.350 0.002 0.000 0.188 192 E C 0.924 177.476 176.600 -0.080 0.000 1.061 192 E CA -0.088 56.274 56.400 -0.064 0.000 0.933 192 E CB 0.172 29.889 29.700 0.028 0.000 1.091 192 E HN 0.408 nan 8.360 nan 0.000 0.458 193 R N 0.267 120.698 120.500 -0.115 0.000 2.508 193 R HA 0.174 4.515 4.340 0.002 0.000 0.300 193 R C -0.110 175.754 176.300 -0.727 0.000 0.970 193 R CA 0.087 55.972 56.100 -0.359 0.000 1.102 193 R CB 0.642 30.701 30.300 -0.402 0.000 1.246 193 R HN 0.161 nan 8.270 nan 0.000 0.539 194 H N -1.372 117.641 119.070 -0.094 0.000 2.961 194 H HA 0.164 4.722 4.556 0.002 0.000 0.371 194 H C -0.082 175.141 175.328 -0.175 0.000 1.190 194 H CA -0.712 55.225 56.048 -0.185 0.000 1.138 194 H CB 2.081 31.648 29.762 -0.324 0.000 1.816 194 H HN -0.147 nan 8.280 nan 0.000 0.551 195 N N 0.528 119.172 118.700 -0.093 0.000 2.545 195 N HA -0.063 4.678 4.740 0.002 0.000 0.190 195 N C 0.116 175.581 175.510 -0.076 0.000 1.043 195 N CA 0.410 53.432 53.050 -0.048 0.000 0.879 195 N CB 0.802 39.264 38.487 -0.043 0.000 1.210 195 N HN 0.383 nan 8.380 nan 0.000 0.437 196 S N 0.016 115.574 115.700 -0.236 0.000 2.442 196 S HA 0.484 4.955 4.470 0.002 0.000 0.297 196 S C -1.567 172.721 174.600 -0.520 0.000 1.131 196 S CA -0.470 57.572 58.200 -0.263 0.000 1.092 196 S CB 0.126 63.224 63.200 -0.170 0.000 0.998 196 S HN 0.156 nan 8.310 nan 0.000 0.478 197 Y N 2.241 122.290 120.300 -0.419 0.000 2.350 197 Y HA 0.481 5.032 4.550 0.002 0.000 0.338 197 Y C 0.501 176.265 175.900 -0.227 0.000 0.961 197 Y CA -0.653 57.242 58.100 -0.341 0.000 1.100 197 Y CB 2.351 40.501 38.460 -0.517 0.000 1.179 197 Y HN 0.494 nan 8.280 nan 0.000 0.454 198 T N 2.120 116.731 114.554 0.096 0.000 2.893 198 T HA 0.396 4.747 4.350 0.002 0.000 0.293 198 T C -1.377 173.272 174.700 -0.085 0.000 1.027 198 T CA -0.622 61.487 62.100 0.015 0.000 0.988 198 T CB 1.448 70.290 68.868 -0.043 0.000 1.043 198 T HN 0.740 nan 8.240 nan 0.000 0.461 199 c N 3.295 121.727 118.600 -0.279 0.000 2.345 199 c HA 0.661 5.232 4.570 0.002 0.000 0.323 199 c C -0.549 173.316 174.090 -0.375 0.000 1.276 199 c CA -0.373 55.573 56.329 -0.639 0.000 1.543 199 c CB -0.403 41.685 42.510 -0.702 0.000 2.211 199 c HN 0.946 nan 8.230 nan 0.000 0.493 200 E N 3.460 123.440 120.200 -0.367 0.000 2.222 200 E HA 0.618 4.969 4.350 0.002 0.000 0.267 200 E C -0.839 175.645 176.600 -0.195 0.000 0.884 200 E CA -0.439 55.831 56.400 -0.215 0.000 0.764 200 E CB 2.010 31.619 29.700 -0.151 0.000 1.169 200 E HN 0.809 nan 8.360 nan 0.000 0.413 201 A N 2.475 125.211 122.820 -0.141 0.000 2.277 201 A HA 0.390 4.711 4.320 0.002 0.000 0.318 201 A C -0.408 177.129 177.584 -0.079 0.000 1.339 201 A CA -0.600 51.362 52.037 -0.125 0.000 0.875 201 A CB 0.580 19.504 19.000 -0.127 0.000 1.158 201 A HN 0.466 nan 8.150 nan 0.000 0.514 202 T N 3.831 118.344 114.554 -0.069 0.000 2.762 202 T HA 0.379 4.730 4.350 0.002 0.000 0.303 202 T C -0.422 174.271 174.700 -0.012 0.000 0.977 202 T CA 0.118 62.196 62.100 -0.036 0.000 0.961 202 T CB -0.234 68.608 68.868 -0.043 0.000 0.944 202 T HN 0.698 nan 8.240 nan 0.000 0.481 203 H N 2.537 121.544 119.070 -0.104 0.000 2.768 203 H HA 0.264 4.821 4.556 0.002 0.000 0.371 203 H C 0.893 176.190 175.328 -0.051 0.000 1.151 203 H CA -0.828 55.157 56.048 -0.105 0.000 1.165 203 H CB 1.779 31.462 29.762 -0.133 0.000 1.722 203 H HN 0.583 nan 8.280 nan 0.000 0.543 204 K N 0.676 120.800 120.400 -0.460 0.000 2.360 204 K HA -0.103 4.218 4.320 0.002 0.000 0.201 204 K C 1.041 177.612 176.600 -0.048 0.000 1.046 204 K CA 1.839 57.990 56.287 -0.225 0.000 0.940 204 K CB -0.237 32.115 32.500 -0.246 0.000 0.748 204 K HN 0.484 nan 8.250 nan 0.000 0.465 205 T N -1.288 113.338 114.554 0.120 0.000 3.155 205 T HA -0.034 4.317 4.350 0.002 0.000 0.264 205 T C 0.525 175.289 174.700 0.106 0.000 1.160 205 T CA 0.210 62.420 62.100 0.184 0.000 1.075 205 T CB -0.477 68.581 68.868 0.318 0.000 0.921 205 T HN 0.370 nan 8.240 nan 0.000 0.533 206 S N -0.453 115.289 115.700 0.070 0.000 2.543 206 S HA 0.417 4.888 4.470 0.002 0.000 0.274 206 S C 0.473 175.083 174.600 0.017 0.000 1.149 206 S CA -0.273 57.951 58.200 0.040 0.000 0.866 206 S CB 1.298 64.523 63.200 0.041 0.000 1.111 206 S HN 0.270 nan 8.310 nan 0.000 0.457 207 T N -0.983 113.576 114.554 0.008 0.000 3.113 207 T HA 0.273 4.624 4.350 0.002 0.000 0.256 207 T C 0.693 175.390 174.700 -0.004 0.000 1.131 207 T CA 0.591 62.690 62.100 -0.001 0.000 1.074 207 T CB -0.690 68.177 68.868 -0.002 0.000 0.944 207 T HN 1.132 nan 8.240 nan 0.000 0.516 208 S N 1.712 117.412 115.700 -0.001 0.000 2.513 208 S HA 0.711 5.182 4.470 0.002 0.000 0.299 208 S C -3.129 171.466 174.600 -0.009 0.000 1.087 208 S CA -1.722 56.474 58.200 -0.007 0.000 1.012 208 S CB 2.112 65.309 63.200 -0.006 0.000 1.044 208 S HN 0.135 nan 8.310 nan 0.000 0.485 209 P HA 0.404 nan 4.420 nan 0.000 0.277 209 P C -0.809 176.470 177.300 -0.034 0.000 1.240 209 P CA -0.656 62.426 63.100 -0.031 0.000 0.798 209 P CB 0.553 32.226 31.700 -0.046 0.000 0.979 210 I N 1.924 122.468 120.570 -0.042 0.000 2.294 210 I HA 0.117 4.288 4.170 0.002 0.000 0.295 210 I C 0.203 176.282 176.117 -0.064 0.000 1.098 210 I CA -0.592 60.682 61.300 -0.043 0.000 1.277 210 I CB 0.543 38.519 38.000 -0.040 0.000 1.434 210 I HN -0.027 nan 8.210 nan 0.000 0.498 211 V N 7.431 127.311 119.914 -0.056 0.000 2.439 211 V HA 0.380 4.501 4.120 0.002 0.000 0.282 211 V C 0.213 176.273 176.094 -0.056 0.000 1.039 211 V CA -0.624 61.636 62.300 -0.067 0.000 0.913 211 V CB 1.300 33.092 31.823 -0.053 0.000 0.983 211 V HN 0.527 nan 8.190 nan 0.000 0.460 212 K N 3.042 123.400 120.400 -0.070 0.000 2.426 212 K HA 0.715 5.036 4.320 0.002 0.000 0.254 212 K C -0.916 175.676 176.600 -0.012 0.000 0.936 212 K CA -0.363 55.899 56.287 -0.041 0.000 0.801 212 K CB 2.290 34.754 32.500 -0.060 0.000 1.139 212 K HN 0.683 nan 8.250 nan 0.000 0.424 213 S N 1.588 117.305 115.700 0.030 0.000 2.632 213 S HA 0.817 5.288 4.470 0.002 0.000 0.289 213 S C -1.171 173.528 174.600 0.166 0.000 1.115 213 S CA -0.862 57.367 58.200 0.048 0.000 0.889 213 S CB 1.300 64.496 63.200 -0.008 0.000 1.116 213 S HN 0.533 nan 8.310 nan 0.000 0.486 214 F N -0.444 119.564 119.950 0.096 0.000 2.665 214 F HA 0.745 5.273 4.527 0.001 0.000 0.308 214 F C -1.665 174.232 175.800 0.161 0.000 1.112 214 F CA -0.912 57.149 58.000 0.102 0.000 0.972 214 F CB 1.017 40.072 39.000 0.091 0.000 1.295 214 F HN 0.334 nan 8.300 nan 0.000 0.440 215 N N 1.601 120.459 118.700 0.264 0.000 2.321 215 N HA 0.323 5.064 4.740 0.002 0.000 0.299 215 N C -1.137 174.567 175.510 0.323 0.000 1.048 215 N CA -0.864 52.287 53.050 0.169 0.000 0.836 215 N CB 2.322 40.861 38.487 0.087 0.000 1.269 215 N HN 0.771 nan 8.380 nan 0.000 0.486 216 R N 1.492 122.165 120.500 0.289 0.000 3.688 216 R HA 0.300 4.641 4.340 0.002 0.000 0.194 216 R C -0.438 175.942 176.300 0.133 0.000 1.677 216 R CA 0.268 56.520 56.100 0.254 0.000 1.351 216 R CB -1.426 28.933 30.300 0.099 0.000 1.338 216 R HN 0.817 nan 8.270 nan 0.000 0.731 217 N N 0.000 118.780 118.700 0.134 0.000 1.763 217 N HA 0.000 4.741 4.740 0.002 0.000 0.220 217 N CA 0.000 53.100 53.050 0.083 0.000 0.885 217 N CB 0.000 38.519 38.487 0.054 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667