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 3bjl_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPPSAS GTPGQRVTIS cSGSSSNIGE NSVTWYQHLS GTAPKLLIYE DATA SEQUENCE DNSRASGVSD RFSASKSGTS ASLAISGLQP EDETDYYcAA WDDSLDVAVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 2 S CB 0.000 63.216 63.200 0.026 0.000 0.593 3 V N 1.039 120.975 119.914 0.037 0.000 3.887 3 V HA 0.326 4.446 4.120 -0.000 0.000 0.171 3 V C -0.766 175.335 176.094 0.013 0.000 1.450 3 V CA -0.134 62.178 62.300 0.020 0.000 1.106 3 V CB -0.121 31.710 31.823 0.014 0.000 1.124 3 V HN 0.521 nan 8.190 nan 0.000 0.576 4 L N 2.749 123.985 121.223 0.021 0.000 2.272 4 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 4 L C 0.190 177.072 176.870 0.020 0.000 1.045 4 L CA 0.282 55.119 54.840 -0.005 0.000 0.842 4 L CB 0.563 42.595 42.059 -0.044 0.000 1.224 4 L HN 0.284 nan 8.230 nan 0.000 0.430 5 T N 4.340 118.908 114.554 0.024 0.000 2.751 5 T HA 0.130 4.480 4.350 -0.000 0.000 0.279 5 T C 0.098 174.832 174.700 0.057 0.000 0.941 5 T CA 0.226 62.350 62.100 0.040 0.000 1.192 5 T CB -0.296 68.591 68.868 0.032 0.000 0.883 5 T HN 0.516 nan 8.240 nan 0.000 0.534 6 Q N 3.304 123.149 119.800 0.074 0.000 2.345 6 Q HA 0.366 4.706 4.340 -0.000 0.000 0.268 6 Q C -2.508 173.540 176.000 0.080 0.000 1.054 6 Q CA -2.511 53.352 55.803 0.100 0.000 0.835 6 Q CB 1.689 30.500 28.738 0.122 0.000 1.339 6 Q HN 0.328 nan 8.270 nan 0.000 0.447 7 P HA 0.017 nan 4.420 nan 0.000 0.268 7 P C -2.066 175.267 177.300 0.056 0.000 1.204 7 P CA -0.951 62.183 63.100 0.057 0.000 0.768 7 P CB 0.317 32.046 31.700 0.048 0.000 0.842 8 P HA -0.046 nan 4.420 nan 0.000 0.233 8 P C 0.117 177.445 177.300 0.047 0.000 1.167 8 P CA 1.104 64.233 63.100 0.049 0.000 0.770 8 P CB 0.569 32.297 31.700 0.045 0.000 0.837 9 S N -1.800 113.925 115.700 0.042 0.000 2.567 9 S HA 0.681 5.150 4.470 -0.000 0.000 0.270 9 S C -2.070 172.547 174.600 0.027 0.000 1.152 9 S CA -0.316 57.907 58.200 0.040 0.000 0.835 9 S CB 1.164 64.386 63.200 0.037 0.000 1.115 9 S HN 0.148 nan 8.310 nan 0.000 0.459 10 A N 1.568 124.401 122.820 0.022 0.000 2.520 10 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 10 A C -0.734 176.853 177.584 0.004 0.000 1.051 10 A CA -0.496 51.541 52.037 0.000 0.000 0.690 10 A CB 1.848 20.832 19.000 -0.028 0.000 1.281 10 A HN 0.834 nan 8.150 nan 0.000 0.402 11 S N -0.268 115.430 115.700 -0.003 0.000 2.568 11 S HA 0.915 5.385 4.470 -0.000 0.000 0.293 11 S C 0.138 174.731 174.600 -0.012 0.000 1.089 11 S CA 0.274 58.475 58.200 0.002 0.000 0.945 11 S CB 1.729 64.934 63.200 0.009 0.000 1.077 11 S HN 2.038 nan 8.310 nan 0.000 0.485 12 G N 0.913 109.709 108.800 -0.008 0.000 2.731 12 G HA2 0.689 4.649 3.960 -0.000 0.000 0.309 12 G HA3 0.689 4.649 3.960 -0.000 0.000 0.309 12 G C -1.561 173.336 174.900 -0.005 0.000 1.273 12 G CA -0.469 44.620 45.100 -0.017 0.000 0.798 12 G HN 0.777 nan 8.290 nan 0.000 0.509 13 T N 1.206 115.753 114.554 -0.012 0.000 2.932 13 T HA 0.580 4.930 4.350 -0.000 0.000 0.318 13 T C -3.050 171.641 174.700 -0.015 0.000 1.265 13 T CA -0.689 61.409 62.100 -0.004 0.000 1.036 13 T CB 2.326 71.193 68.868 -0.002 0.000 1.209 13 T HN 0.357 nan 8.240 nan 0.000 0.484 14 P HA 0.205 nan 4.420 nan 0.000 0.261 14 P C 1.106 178.390 177.300 -0.026 0.000 1.173 14 P CA 1.360 64.450 63.100 -0.017 0.000 0.760 14 P CB 0.083 31.780 31.700 -0.004 0.000 0.783 15 G N 1.338 110.112 108.800 -0.043 0.000 2.199 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 15 G C 0.670 175.535 174.900 -0.058 0.000 0.982 15 G CA 0.203 45.273 45.100 -0.050 0.000 0.632 15 G HN 0.539 nan 8.290 nan 0.000 0.529 16 Q N -0.506 119.259 119.800 -0.058 0.000 2.668 16 Q HA 0.490 4.830 4.340 -0.000 0.000 0.441 16 Q C 0.873 176.822 176.000 -0.086 0.000 1.115 16 Q CA 0.458 56.224 55.803 -0.061 0.000 0.690 16 Q CB 0.256 28.963 28.738 -0.053 0.000 4.428 16 Q HN 0.415 nan 8.270 nan 0.000 0.367 17 R N -0.384 120.061 120.500 -0.092 0.000 2.560 17 R HA 0.459 4.799 4.340 -0.000 0.000 0.267 17 R C -2.248 173.984 176.300 -0.115 0.000 1.150 17 R CA -0.237 55.793 56.100 -0.117 0.000 0.997 17 R CB 1.540 31.778 30.300 -0.103 0.000 1.250 17 R HN 0.365 nan 8.270 nan 0.000 0.433 18 V N 2.395 122.219 119.914 -0.151 0.000 2.962 18 V HA 0.662 4.782 4.120 -0.000 0.000 0.313 18 V C -0.984 175.002 176.094 -0.180 0.000 1.099 18 V CA -0.372 61.840 62.300 -0.148 0.000 0.971 18 V CB 2.769 34.503 31.823 -0.148 0.000 1.028 18 V HN 0.858 nan 8.190 nan 0.000 0.430 19 T N 5.459 119.920 114.554 -0.155 0.000 2.965 19 T HA 0.533 4.883 4.350 -0.000 0.000 0.306 19 T C -0.693 173.919 174.700 -0.147 0.000 0.991 19 T CA -0.130 61.871 62.100 -0.165 0.000 1.001 19 T CB 0.738 69.541 68.868 -0.108 0.000 0.984 19 T HN 0.341 nan 8.240 nan 0.000 0.446 20 I N 2.393 122.825 120.570 -0.231 0.000 2.416 20 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 20 I C 0.923 177.045 176.117 0.009 0.000 1.051 20 I CA 0.069 61.286 61.300 -0.138 0.000 1.375 20 I CB 1.185 39.059 38.000 -0.210 0.000 1.407 20 I HN 0.447 nan 8.210 nan 0.000 0.516 21 S N 4.588 120.361 115.700 0.121 0.000 2.672 21 S HA 0.607 5.077 4.470 -0.000 0.000 0.276 21 S C -0.805 173.987 174.600 0.319 0.000 1.207 21 S CA -0.466 57.849 58.200 0.192 0.000 1.002 21 S CB 0.971 64.234 63.200 0.106 0.000 0.998 21 S HN 0.806 nan 8.310 nan 0.000 0.542 22 c N 3.136 121.892 118.600 0.261 0.000 2.892 22 c HA 0.617 5.187 4.570 -0.000 0.000 0.360 22 c C -0.398 173.732 174.090 0.068 0.000 1.054 22 c CA -0.611 55.809 56.329 0.152 0.000 1.326 22 c CB -0.182 42.373 42.510 0.076 0.000 1.806 22 c HN 0.726 nan 8.230 nan 0.000 0.490 23 S N 3.733 119.459 115.700 0.044 0.000 2.422 23 S HA 0.771 5.241 4.470 -0.000 0.000 0.308 23 S C 0.538 175.140 174.600 0.004 0.000 1.097 23 S CA 0.496 58.712 58.200 0.026 0.000 1.099 23 S CB 0.728 63.948 63.200 0.034 0.000 0.976 23 S HN 1.122 nan 8.310 nan 0.000 0.471 24 G N 2.513 111.311 108.800 -0.003 0.000 3.135 24 G HA2 0.669 4.629 3.960 -0.000 0.000 0.159 24 G HA3 0.669 4.629 3.960 -0.000 0.000 0.159 24 G C -0.778 174.117 174.900 -0.007 0.000 1.244 24 G CA -0.445 44.646 45.100 -0.014 0.000 0.965 24 G HN 0.677 nan 8.290 nan 0.000 0.599 25 S N -2.018 113.675 115.700 -0.012 0.000 2.632 25 S HA 0.468 4.938 4.470 -0.000 0.000 0.289 25 S C 1.444 176.042 174.600 -0.004 0.000 1.115 25 S CA 0.146 58.342 58.200 -0.008 0.000 0.889 25 S CB 1.722 64.915 63.200 -0.012 0.000 1.116 25 S HN 0.679 nan 8.310 nan 0.000 0.486 26 S N 1.544 117.244 115.700 0.001 0.000 2.387 26 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 26 S C 1.833 176.439 174.600 0.010 0.000 1.035 26 S CA 1.759 59.963 58.200 0.007 0.000 1.014 26 S CB -0.683 62.521 63.200 0.008 0.000 0.836 26 S HN 0.833 nan 8.310 nan 0.000 0.466 27 S N 2.495 118.199 115.700 0.006 0.000 2.522 27 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 27 S C 1.091 175.701 174.600 0.016 0.000 0.986 27 S CA 0.615 58.822 58.200 0.012 0.000 0.929 27 S CB -0.453 62.747 63.200 -0.000 0.000 0.769 27 S HN 0.801 nan 8.310 nan 0.000 0.529 28 N N 1.670 120.369 118.700 -0.001 0.000 2.690 28 N HA 0.340 5.080 4.740 -0.000 0.000 0.187 28 N C 1.380 176.891 175.510 0.002 0.000 1.295 28 N CA -0.099 52.947 53.050 -0.008 0.000 1.100 28 N CB -0.680 37.776 38.487 -0.052 0.000 1.336 28 N HN 0.130 nan 8.380 nan 0.000 0.458 29 I N 0.991 121.550 120.570 -0.018 0.000 2.087 29 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 29 I C 2.513 178.634 176.117 0.007 0.000 1.054 29 I CA 2.092 63.384 61.300 -0.013 0.000 1.311 29 I CB -1.270 36.718 38.000 -0.021 0.000 1.024 29 I HN 0.544 nan 8.210 nan 0.000 0.402 30 G N 0.155 108.960 108.800 0.009 0.000 2.574 30 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 30 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 30 G C 1.592 176.504 174.900 0.021 0.000 1.173 30 G CA 1.234 46.343 45.100 0.015 0.000 0.772 30 G HN 0.484 nan 8.290 nan 0.000 0.585 31 E N -0.118 120.098 120.200 0.027 0.000 2.216 31 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 31 E C 0.594 177.222 176.600 0.047 0.000 0.973 31 E CA -0.117 56.305 56.400 0.037 0.000 0.851 31 E CB 0.216 29.943 29.700 0.046 0.000 0.804 31 E HN 0.403 nan 8.360 nan 0.000 0.477 32 N N 0.424 119.159 118.700 0.058 0.000 2.671 32 N HA 0.167 4.907 4.740 -0.000 0.000 0.303 32 N C -0.304 175.232 175.510 0.044 0.000 1.277 32 N CA -0.297 52.793 53.050 0.066 0.000 0.933 32 N CB 1.082 39.646 38.487 0.128 0.000 1.190 32 N HN -0.101 nan 8.380 nan 0.000 0.600 33 S N -0.625 115.101 115.700 0.043 0.000 2.632 33 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 33 S C 0.095 174.702 174.600 0.012 0.000 1.260 33 S CA -0.781 57.439 58.200 0.033 0.000 1.010 33 S CB 0.937 64.164 63.200 0.046 0.000 0.965 33 S HN 0.285 nan 8.310 nan 0.000 0.534 34 V N 1.336 121.247 119.914 -0.005 0.000 2.532 34 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 34 V C 0.434 176.491 176.094 -0.061 0.000 1.041 34 V CA -0.521 61.727 62.300 -0.088 0.000 0.926 34 V CB 1.551 33.302 31.823 -0.121 0.000 0.992 34 V HN 1.012 nan 8.190 nan 0.000 0.457 35 T N 3.649 118.119 114.554 -0.139 0.000 2.829 35 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 35 T C -1.399 173.170 174.700 -0.218 0.000 0.999 35 T CA -0.209 61.823 62.100 -0.113 0.000 0.983 35 T CB 0.680 69.518 68.868 -0.049 0.000 0.968 35 T HN 0.599 nan 8.240 nan 0.000 0.446 36 W N 3.054 124.218 121.300 -0.227 0.000 2.736 36 W HA 0.647 5.307 4.660 -0.000 0.000 0.335 36 W C -1.240 175.117 176.519 -0.271 0.000 1.059 36 W CA -0.705 56.593 57.345 -0.078 0.000 1.226 36 W CB 1.267 30.747 29.460 0.033 0.000 1.416 36 W HN 0.554 nan 8.180 nan 0.000 0.505 37 Y N 0.896 121.462 120.300 0.443 0.000 2.485 37 Y HA 0.389 4.939 4.550 -0.000 0.000 0.345 37 Y C -0.038 176.021 175.900 0.265 0.000 0.998 37 Y CA -1.499 56.788 58.100 0.311 0.000 1.059 37 Y CB 1.855 40.492 38.460 0.294 0.000 1.234 37 Y HN 0.312 nan 8.280 nan 0.000 0.461 38 Q N 2.912 122.846 119.800 0.223 0.000 2.271 38 Q HA 0.281 4.620 4.340 -0.000 0.000 0.258 38 Q C -1.536 174.509 176.000 0.074 0.000 0.936 38 Q CA -0.572 55.173 55.803 -0.096 0.000 0.909 38 Q CB 1.036 29.640 28.738 -0.224 0.000 1.253 38 Q HN 0.876 nan 8.270 nan 0.000 0.440 39 H N 4.718 123.724 119.070 -0.107 0.000 2.529 39 H HA 0.367 4.923 4.556 -0.000 0.000 0.348 39 H C -1.498 173.804 175.328 -0.043 0.000 1.079 39 H CA -0.867 55.192 56.048 0.018 0.000 1.198 39 H CB 1.074 30.956 29.762 0.201 0.000 1.521 39 H HN 0.598 nan 8.280 nan 0.000 0.514 40 L N 4.569 125.456 121.223 -0.560 0.000 2.297 40 L HA 0.101 4.441 4.340 -0.000 0.000 0.277 40 L C 0.704 177.239 176.870 -0.558 0.000 1.040 40 L CA -0.414 54.164 54.840 -0.437 0.000 0.867 40 L CB 1.171 43.089 42.059 -0.235 0.000 1.244 40 L HN 0.590 nan 8.230 nan 0.000 0.433 41 S N 3.525 118.938 115.700 -0.478 0.000 4.357 41 S HA 0.042 4.511 4.470 -0.000 0.000 0.524 41 S C 1.161 175.650 174.600 -0.186 0.000 1.014 41 S CA 0.728 58.768 58.200 -0.267 0.000 1.149 41 S CB -0.647 62.493 63.200 -0.099 0.000 0.837 41 S HN 1.319 nan 8.310 nan 0.000 0.497 42 G N 3.465 112.202 108.800 -0.105 0.000 2.370 42 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.268 42 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.268 42 G C 0.341 175.221 174.900 -0.032 0.000 1.122 42 G CA 0.538 45.621 45.100 -0.028 0.000 0.963 42 G HN 1.731 nan 8.290 nan 0.000 0.500 43 T N -3.730 110.834 114.554 0.017 0.000 3.467 43 T HA 0.787 5.137 4.350 -0.000 0.000 0.258 43 T C 0.851 175.608 174.700 0.095 0.000 0.999 43 T CA 1.554 63.668 62.100 0.023 0.000 1.148 43 T CB 0.586 69.434 68.868 -0.033 0.000 1.186 43 T HN 2.401 nan 8.240 nan 0.000 0.401 44 A N 1.630 124.582 122.820 0.221 0.000 2.384 44 A HA 0.433 4.753 4.320 -0.000 0.000 0.672 44 A C -3.338 174.361 177.584 0.191 0.000 0.141 44 A CA -1.270 50.842 52.037 0.124 0.000 0.086 44 A CB -1.640 17.389 19.000 0.047 0.000 3.885 44 A HN 0.311 nan 8.150 nan 0.000 0.540 45 P HA 0.238 nan 4.420 nan 0.000 0.265 45 P C -0.430 176.999 177.300 0.215 0.000 1.193 45 P CA 0.219 63.437 63.100 0.197 0.000 0.765 45 P CB 0.588 32.303 31.700 0.025 0.000 0.823 46 K N 3.691 124.218 120.400 0.212 0.000 2.159 46 K HA 0.310 4.630 4.320 -0.000 0.000 0.266 46 K C -0.304 176.406 176.600 0.184 0.000 0.975 46 K CA -0.840 55.542 56.287 0.159 0.000 0.865 46 K CB 0.899 33.442 32.500 0.072 0.000 1.087 46 K HN 0.471 nan 8.250 nan 0.000 0.446 47 L N 5.340 126.644 121.223 0.135 0.000 2.453 47 L HA -0.040 4.300 4.340 -0.000 0.000 0.272 47 L C 0.438 177.287 176.870 -0.035 0.000 1.182 47 L CA 0.359 55.175 54.840 -0.041 0.000 0.858 47 L CB 0.788 42.836 42.059 -0.017 0.000 1.120 47 L HN 0.785 nan 8.230 nan 0.000 0.474 48 L N 5.715 126.894 121.223 -0.074 0.000 2.588 48 L HA 0.418 4.758 4.340 -0.000 0.000 0.194 48 L C 0.026 176.886 176.870 -0.016 0.000 1.070 48 L CA 0.658 55.458 54.840 -0.068 0.000 0.852 48 L CB 0.552 42.547 42.059 -0.106 0.000 1.199 48 L HN 0.577 nan 8.230 nan 0.000 0.486 49 I N -1.064 119.526 120.570 0.033 0.000 2.828 49 I HA 0.358 4.528 4.170 -0.000 0.000 0.302 49 I C -1.221 174.938 176.117 0.070 0.000 1.101 49 I CA -0.700 60.620 61.300 0.032 0.000 1.031 49 I CB 2.160 40.208 38.000 0.080 0.000 1.231 49 I HN 0.147 nan 8.210 nan 0.000 0.427 50 Y N 1.370 121.677 120.300 0.012 0.000 2.634 50 Y HA 0.674 5.223 4.550 -0.000 0.000 0.340 50 Y C 0.053 175.966 175.900 0.022 0.000 1.058 50 Y CA -1.307 56.789 58.100 -0.007 0.000 1.081 50 Y CB 0.879 39.322 38.460 -0.027 0.000 1.295 50 Y HN 0.510 nan 8.280 nan 0.000 0.487 51 E N 1.922 122.212 120.200 0.150 0.000 2.440 51 E HA -0.274 4.076 4.350 -0.000 0.000 0.246 51 E C 0.024 176.628 176.600 0.007 0.000 1.165 51 E CA 1.426 57.871 56.400 0.074 0.000 0.726 51 E CB -1.513 28.229 29.700 0.069 0.000 1.271 51 E HN 0.960 nan 8.360 nan 0.000 0.397 52 D N -2.074 118.348 120.400 0.036 0.000 3.031 52 D HA -0.312 4.328 4.640 -0.000 0.000 0.180 52 D C 0.970 177.304 176.300 0.057 0.000 1.571 52 D CA 2.049 56.091 54.000 0.070 0.000 2.057 52 D CB -1.367 39.468 40.800 0.058 0.000 1.356 52 D HN 0.673 nan 8.370 nan 0.000 0.442 53 N N 0.134 118.815 118.700 -0.033 0.000 2.210 53 N HA 0.082 4.822 4.740 -0.000 0.000 0.203 53 N C -0.229 175.189 175.510 -0.154 0.000 1.175 53 N CA -0.210 52.802 53.050 -0.064 0.000 0.894 53 N CB 0.767 39.228 38.487 -0.043 0.000 1.041 53 N HN 0.006 nan 8.380 nan 0.000 0.506 54 S N 0.912 116.415 115.700 -0.328 0.000 2.554 54 S HA 0.353 4.823 4.470 -0.000 0.000 0.278 54 S C -0.190 174.088 174.600 -0.537 0.000 1.242 54 S CA -0.735 57.150 58.200 -0.526 0.000 1.051 54 S CB 1.568 64.255 63.200 -0.854 0.000 0.986 54 S HN 0.213 nan 8.310 nan 0.000 0.502 55 R N 1.505 121.842 120.500 -0.272 0.000 2.254 55 R HA 0.550 4.890 4.340 -0.000 0.000 0.318 55 R C 0.403 176.757 176.300 0.091 0.000 1.031 55 R CA -0.433 55.621 56.100 -0.076 0.000 0.905 55 R CB 0.715 31.011 30.300 -0.007 0.000 1.050 55 R HN 0.720 nan 8.270 nan 0.000 0.456 56 A N 2.321 125.253 122.820 0.186 0.000 2.455 56 A HA 0.072 4.392 4.320 -0.000 0.000 0.244 56 A C 0.492 178.156 177.584 0.134 0.000 1.099 56 A CA -0.117 52.067 52.037 0.244 0.000 0.786 56 A CB 0.196 19.276 19.000 0.133 0.000 1.051 56 A HN 0.806 nan 8.150 nan 0.000 0.508 57 S N -0.225 115.535 115.700 0.100 0.000 2.564 57 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 57 S C 0.987 175.613 174.600 0.044 0.000 1.333 57 S CA 0.413 58.652 58.200 0.065 0.000 1.048 57 S CB 0.471 63.700 63.200 0.047 0.000 0.900 57 S HN 2.613 nan 8.310 nan 0.000 0.505 58 G N 1.319 110.143 108.800 0.039 0.000 2.160 58 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 58 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 58 G C -0.142 174.777 174.900 0.031 0.000 1.022 58 G CA 0.019 45.138 45.100 0.032 0.000 0.741 58 G HN 1.267 nan 8.290 nan 0.000 0.508 59 V N 1.431 121.367 119.914 0.037 0.000 2.398 59 V HA 0.580 4.700 4.120 -0.000 0.000 0.286 59 V C 1.056 177.210 176.094 0.100 0.000 1.026 59 V CA -0.123 62.199 62.300 0.037 0.000 0.868 59 V CB 1.535 33.356 31.823 -0.003 0.000 0.982 59 V HN 0.555 nan 8.190 nan 0.000 0.443 60 S N 2.985 118.792 115.700 0.178 0.000 2.572 60 S HA 0.026 4.495 4.470 -0.000 0.000 0.267 60 S C 0.510 175.221 174.600 0.184 0.000 1.361 60 S CA -0.375 57.941 58.200 0.193 0.000 1.009 60 S CB 0.452 63.812 63.200 0.267 0.000 0.888 60 S HN 0.824 nan 8.310 nan 0.000 0.553 61 D N -0.082 120.369 120.400 0.084 0.000 2.340 61 D HA 0.066 4.706 4.640 -0.000 0.000 0.220 61 D C 1.637 177.919 176.300 -0.029 0.000 1.039 61 D CA 0.217 54.235 54.000 0.031 0.000 0.866 61 D CB 0.029 40.832 40.800 0.005 0.000 0.913 61 D HN 0.386 nan 8.370 nan 0.000 0.523 62 R N -0.149 120.308 120.500 -0.072 0.000 2.189 62 R HA 0.024 4.364 4.340 -0.000 0.000 0.223 62 R C -0.029 175.966 176.300 -0.509 0.000 1.092 62 R CA 0.534 56.445 56.100 -0.315 0.000 0.989 62 R CB -0.057 29.938 30.300 -0.508 0.000 0.876 62 R HN 0.178 nan 8.270 nan 0.000 0.457 63 F N 0.755 120.659 119.950 -0.076 0.000 2.436 63 F HA 0.244 4.771 4.527 -0.000 0.000 0.340 63 F C 0.342 176.074 175.800 -0.114 0.000 1.113 63 F CA -0.603 57.331 58.000 -0.110 0.000 1.022 63 F CB 1.732 40.684 39.000 -0.081 0.000 1.128 63 F HN -0.161 nan 8.300 nan 0.000 0.466 64 S N 1.342 117.045 115.700 0.006 0.000 2.579 64 S HA 0.974 5.444 4.470 -0.000 0.000 0.272 64 S C -0.956 173.586 174.600 -0.097 0.000 1.141 64 S CA -0.957 57.218 58.200 -0.043 0.000 0.843 64 S CB 1.903 65.067 63.200 -0.060 0.000 1.122 64 S HN 0.876 nan 8.310 nan 0.000 0.468 65 A N 0.952 123.730 122.820 -0.069 0.000 2.530 65 A HA 1.021 5.341 4.320 -0.000 0.000 0.288 65 A C -0.780 176.810 177.584 0.009 0.000 1.172 65 A CA -0.815 51.187 52.037 -0.059 0.000 0.733 65 A CB 1.522 20.510 19.000 -0.020 0.000 1.320 65 A HN 1.865 nan 8.150 nan 0.000 0.419 66 S N -0.080 115.662 115.700 0.069 0.000 2.542 66 S HA 0.523 4.993 4.470 -0.000 0.000 0.276 66 S C -1.203 173.468 174.600 0.117 0.000 1.148 66 S CA -0.835 57.406 58.200 0.069 0.000 0.886 66 S CB 1.494 64.712 63.200 0.030 0.000 1.109 66 S HN 0.823 nan 8.310 nan 0.000 0.458 67 K N 1.584 122.036 120.400 0.087 0.000 2.404 67 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 67 K C 0.254 176.886 176.600 0.053 0.000 1.026 67 K CA -0.483 55.852 56.287 0.080 0.000 0.951 67 K CB 0.640 33.178 32.500 0.064 0.000 1.203 67 K HN 0.627 nan 8.250 nan 0.000 0.446 68 S N 1.993 117.726 115.700 0.054 0.000 2.355 68 S HA -0.015 4.454 4.470 -0.000 0.000 0.222 68 S C 1.256 175.874 174.600 0.030 0.000 1.031 68 S CA 1.338 59.561 58.200 0.038 0.000 0.993 68 S CB 0.166 63.390 63.200 0.040 0.000 0.859 68 S HN 0.881 nan 8.310 nan 0.000 0.453 69 G N -1.477 107.342 108.800 0.031 0.000 4.120 69 G HA2 0.112 4.072 3.960 -0.000 0.000 0.209 69 G HA3 0.112 4.072 3.960 -0.000 0.000 0.209 69 G C 0.723 175.636 174.900 0.022 0.000 1.430 69 G CA 0.690 45.805 45.100 0.024 0.000 0.975 69 G HN 0.331 nan 8.290 nan 0.000 0.525 70 T N 0.682 115.250 114.554 0.023 0.000 3.130 70 T HA 0.413 4.763 4.350 -0.000 0.000 0.288 70 T C 0.161 174.874 174.700 0.020 0.000 0.936 70 T CA 1.022 63.133 62.100 0.018 0.000 0.897 70 T CB 0.019 68.895 68.868 0.014 0.000 1.178 70 T HN 0.819 nan 8.240 nan 0.000 0.543 71 S N 0.450 116.171 115.700 0.034 0.000 2.599 71 S HA 0.938 5.408 4.470 -0.000 0.000 0.294 71 S C -0.670 173.979 174.600 0.082 0.000 1.094 71 S CA -0.667 57.565 58.200 0.053 0.000 0.931 71 S CB 2.264 65.496 63.200 0.054 0.000 1.093 71 S HN 0.332 nan 8.310 nan 0.000 0.488 72 A N 1.168 124.069 122.820 0.134 0.000 2.469 72 A HA 0.916 5.236 4.320 -0.000 0.000 0.299 72 A C -0.631 177.162 177.584 0.350 0.000 1.098 72 A CA -0.884 51.293 52.037 0.233 0.000 0.737 72 A CB 1.653 20.798 19.000 0.241 0.000 1.312 72 A HN 1.161 nan 8.150 nan 0.000 0.414 73 S N 0.248 116.128 115.700 0.300 0.000 2.571 73 S HA 0.606 5.076 4.470 -0.000 0.000 0.284 73 S C -1.036 173.499 174.600 -0.109 0.000 1.128 73 S CA -0.437 57.840 58.200 0.129 0.000 0.970 73 S CB 1.364 64.578 63.200 0.023 0.000 1.039 73 S HN 1.131 nan 8.310 nan 0.000 0.485 74 L N 2.530 123.444 121.223 -0.514 0.000 2.322 74 L HA 0.923 5.263 4.340 -0.000 0.000 0.281 74 L C -0.693 175.895 176.870 -0.470 0.000 1.014 74 L CA -0.322 54.019 54.840 -0.831 0.000 0.815 74 L CB 1.205 42.263 42.059 -1.669 0.000 1.247 74 L HN 0.843 nan 8.230 nan 0.000 0.421 75 A N 6.042 128.663 122.820 -0.330 0.000 2.353 75 A HA 0.718 5.038 4.320 -0.000 0.000 0.299 75 A C -0.943 176.462 177.584 -0.300 0.000 1.089 75 A CA -0.427 51.450 52.037 -0.266 0.000 0.736 75 A CB 0.746 19.632 19.000 -0.191 0.000 1.195 75 A HN 0.692 nan 8.150 nan 0.000 0.447 76 I N 2.746 123.095 120.570 -0.368 0.000 2.297 76 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 76 I C 0.250 176.148 176.117 -0.364 0.000 1.033 76 I CA 0.172 61.151 61.300 -0.536 0.000 1.253 76 I CB 1.422 39.115 38.000 -0.511 0.000 1.396 76 I HN 0.546 nan 8.210 nan 0.000 0.476 77 S N 4.254 119.734 115.700 -0.366 0.000 2.541 77 S HA 0.580 5.050 4.470 -0.000 0.000 0.283 77 S C 0.809 175.268 174.600 -0.234 0.000 1.196 77 S CA -0.499 57.558 58.200 -0.238 0.000 1.062 77 S CB 1.541 64.623 63.200 -0.197 0.000 1.009 77 S HN 1.066 nan 8.310 nan 0.000 0.502 78 G N 2.057 110.760 108.800 -0.163 0.000 2.372 78 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.297 78 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.297 78 G C -0.122 174.692 174.900 -0.142 0.000 1.005 78 G CA -0.152 44.871 45.100 -0.129 0.000 1.173 78 G HN 0.856 nan 8.290 nan 0.000 0.511 79 L N -0.469 120.667 121.223 -0.144 0.000 2.640 79 L HA 0.197 4.537 4.340 -0.000 0.000 0.280 79 L C 0.563 177.388 176.870 -0.075 0.000 1.229 79 L CA 0.500 55.264 54.840 -0.126 0.000 0.919 79 L CB 0.421 42.414 42.059 -0.110 0.000 1.168 79 L HN 0.536 nan 8.230 nan 0.000 0.496 80 Q N 5.878 125.643 119.800 -0.058 0.000 2.297 80 Q HA 0.398 4.738 4.340 -0.000 0.000 0.268 80 Q C -1.940 174.055 176.000 -0.008 0.000 1.045 80 Q CA -1.388 54.400 55.803 -0.025 0.000 0.861 80 Q CB 1.802 30.533 28.738 -0.010 0.000 1.344 80 Q HN 0.379 nan 8.270 nan 0.000 0.452 81 P HA -0.083 nan 4.420 nan 0.000 0.247 81 P C -0.249 177.013 177.300 -0.064 0.000 1.225 81 P CA 0.747 63.813 63.100 -0.056 0.000 0.768 81 P CB 0.347 31.988 31.700 -0.098 0.000 1.020 82 E N -2.039 118.150 120.200 -0.017 0.000 2.630 82 E HA 0.076 4.426 4.350 -0.000 0.000 0.218 82 E C 0.133 176.772 176.600 0.065 0.000 0.977 82 E CA 0.116 56.510 56.400 -0.010 0.000 1.038 82 E CB -0.181 29.515 29.700 -0.005 0.000 1.051 82 E HN 0.076 nan 8.360 nan 0.000 0.487 83 D N 1.621 122.087 120.400 0.110 0.000 2.360 83 D HA 0.006 4.646 4.640 -0.000 0.000 0.210 83 D C -0.029 176.424 176.300 0.256 0.000 1.047 83 D CA 0.155 54.305 54.000 0.251 0.000 0.854 83 D CB 0.270 41.200 40.800 0.217 0.000 0.936 83 D HN 0.267 nan 8.370 nan 0.000 0.514 84 E N 1.522 121.792 120.200 0.117 0.000 1.791 84 E HA 0.099 4.449 4.350 -0.000 0.000 0.263 84 E C -0.113 176.511 176.600 0.040 0.000 1.213 84 E CA 0.088 56.538 56.400 0.084 0.000 0.991 84 E CB -0.080 29.629 29.700 0.015 0.000 1.068 84 E HN 0.199 nan 8.360 nan 0.000 0.417 85 T N -0.279 114.314 114.554 0.065 0.000 2.630 85 T HA 0.275 4.625 4.350 -0.000 0.000 0.300 85 T C -0.722 173.946 174.700 -0.054 0.000 1.261 85 T CA -1.045 61.012 62.100 -0.070 0.000 1.060 85 T CB 1.162 69.907 68.868 -0.206 0.000 1.670 85 T HN 0.005 nan 8.240 nan 0.000 0.473 86 D N 0.005 120.324 120.400 -0.135 0.000 2.217 86 D HA 0.578 5.218 4.640 -0.000 0.000 0.248 86 D C -1.352 174.751 176.300 -0.329 0.000 1.008 86 D CA -0.038 53.917 54.000 -0.075 0.000 0.914 86 D CB 1.387 42.241 40.800 0.090 0.000 1.182 86 D HN 0.501 nan 8.370 nan 0.000 0.451 87 Y N 0.188 120.378 120.300 -0.183 0.000 2.442 87 Y HA 0.382 4.931 4.550 -0.000 0.000 0.344 87 Y C -0.755 175.025 175.900 -0.199 0.000 0.976 87 Y CA -0.857 57.240 58.100 -0.004 0.000 1.040 87 Y CB 1.547 40.073 38.460 0.109 0.000 1.228 87 Y HN 0.219 nan 8.280 nan 0.000 0.451 88 Y N 1.200 121.843 120.300 0.572 0.000 2.462 88 Y HA 0.625 5.175 4.550 -0.000 0.000 0.346 88 Y C -0.018 176.050 175.900 0.279 0.000 0.976 88 Y CA -1.382 56.966 58.100 0.414 0.000 1.044 88 Y CB 1.499 40.155 38.460 0.327 0.000 1.230 88 Y HN 0.729 nan 8.280 nan 0.000 0.455 89 c N 0.467 119.027 118.600 -0.066 0.000 2.407 89 c HA 1.050 5.620 4.570 -0.000 0.000 0.366 89 c C 0.062 173.987 174.090 -0.276 0.000 1.213 89 c CA -0.852 55.076 56.329 -0.669 0.000 2.011 89 c CB 0.768 42.550 42.510 -1.213 0.000 2.306 89 c HN 1.052 nan 8.230 nan 0.000 0.527 90 A N 0.083 122.687 122.820 -0.359 0.000 2.610 90 A HA 1.029 5.349 4.320 -0.000 0.000 0.291 90 A C -0.894 176.512 177.584 -0.297 0.000 1.086 90 A CA 0.076 51.832 52.037 -0.469 0.000 0.677 90 A CB 1.049 19.667 19.000 -0.636 0.000 1.278 90 A HN 2.738 nan 8.150 nan 0.000 0.414 91 A N 0.109 122.784 122.820 -0.242 0.000 2.594 91 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 91 A C -1.290 176.293 177.584 -0.003 0.000 1.056 91 A CA -0.307 51.679 52.037 -0.085 0.000 0.693 91 A CB 0.426 19.374 19.000 -0.088 0.000 1.278 91 A HN 1.697 nan 8.150 nan 0.000 0.408 92 W N 2.416 123.660 121.300 -0.092 0.000 2.202 92 W HA 0.385 5.045 4.660 -0.000 0.000 0.332 92 W C -1.045 175.445 176.519 -0.049 0.000 1.263 92 W CA 0.617 57.925 57.345 -0.061 0.000 1.223 92 W CB 1.036 30.474 29.460 -0.037 0.000 1.128 92 W HN 0.773 nan 8.180 nan 0.000 0.573 93 D N 3.568 123.642 120.400 -0.544 0.000 2.303 93 D HA 0.020 4.660 4.640 -0.000 0.000 0.236 93 D C 0.602 176.794 176.300 -0.179 0.000 1.068 93 D CA -0.221 53.610 54.000 -0.283 0.000 0.830 93 D CB 1.305 41.945 40.800 -0.267 0.000 1.109 93 D HN 0.304 nan 8.370 nan 0.000 0.496 94 D N 1.853 122.281 120.400 0.048 0.000 2.087 94 D HA -0.181 4.458 4.640 -0.000 0.000 0.192 94 D C 1.967 178.301 176.300 0.056 0.000 0.993 94 D CA 1.751 55.829 54.000 0.129 0.000 0.828 94 D CB 0.091 40.960 40.800 0.116 0.000 0.968 94 D HN 0.527 nan 8.370 nan 0.000 0.448 95 S N 0.844 116.546 115.700 0.004 0.000 2.335 95 S HA -0.069 4.401 4.470 -0.000 0.000 0.217 95 S C 2.297 176.872 174.600 -0.042 0.000 1.032 95 S CA 0.506 58.701 58.200 -0.008 0.000 0.985 95 S CB -0.784 62.410 63.200 -0.012 0.000 0.896 95 S HN 0.182 nan 8.310 nan 0.000 0.445 96 L N 1.700 122.868 121.223 -0.092 0.000 2.137 96 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 96 L C 0.938 177.719 176.870 -0.148 0.000 1.085 96 L CA 1.920 56.685 54.840 -0.124 0.000 0.760 96 L CB -1.725 40.237 42.059 -0.161 0.000 0.893 96 L HN 0.405 nan 8.230 nan 0.000 0.434 97 D N -0.817 119.472 120.400 -0.185 0.000 2.775 97 D HA -0.138 4.502 4.640 -0.000 0.000 0.235 97 D C -0.466 175.580 176.300 -0.423 0.000 1.120 97 D CA 0.881 54.804 54.000 -0.129 0.000 0.708 97 D CB -0.875 39.956 40.800 0.050 0.000 1.084 97 D HN 0.264 nan 8.370 nan 0.000 0.434 98 V N -4.347 114.979 119.914 -0.980 0.000 3.242 98 V HA 0.910 5.030 4.120 -0.000 0.000 0.298 98 V C -0.249 175.098 176.094 -1.244 0.000 1.352 98 V CA -0.721 60.886 62.300 -1.155 0.000 1.052 98 V CB 1.735 33.278 31.823 -0.466 0.000 1.101 98 V HN 0.489 nan 8.190 nan 0.000 0.446 99 A N 1.868 124.177 122.820 -0.851 0.000 2.454 99 A HA 0.690 5.010 4.320 -0.000 0.000 0.260 99 A C -0.049 177.414 177.584 -0.202 0.000 1.106 99 A CA -0.194 51.645 52.037 -0.328 0.000 0.780 99 A CB 0.047 19.059 19.000 0.021 0.000 1.044 99 A HN 1.616 nan 8.150 nan 0.000 0.498 100 V N 2.680 122.456 119.914 -0.230 0.000 2.472 100 V HA 0.487 4.607 4.120 -0.000 0.000 0.290 100 V C -0.436 175.539 176.094 -0.198 0.000 1.037 100 V CA -0.352 61.870 62.300 -0.130 0.000 0.908 100 V CB 0.857 32.600 31.823 -0.133 0.000 0.985 100 V HN 0.696 nan 8.190 nan 0.000 0.454 101 F N 1.629 121.528 119.950 -0.085 0.000 2.480 101 F HA 0.706 5.233 4.527 -0.000 0.000 0.329 101 F C 1.078 176.871 175.800 -0.013 0.000 1.091 101 F CA -0.216 57.745 58.000 -0.065 0.000 0.972 101 F CB 1.737 40.661 39.000 -0.126 0.000 1.150 101 F HN 0.669 nan 8.300 nan 0.000 0.467 102 G N 0.297 109.211 108.800 0.191 0.000 2.594 102 G HA2 0.292 4.252 3.960 -0.000 0.000 0.243 102 G HA3 0.292 4.252 3.960 -0.000 0.000 0.243 102 G C 0.888 175.961 174.900 0.288 0.000 1.229 102 G CA 0.076 45.280 45.100 0.173 0.000 0.843 102 G HN 0.779 nan 8.290 nan 0.000 0.578 103 T N -1.869 112.801 114.554 0.193 0.000 3.023 103 T HA 0.388 4.738 4.350 -0.000 0.000 0.266 103 T C 1.266 176.109 174.700 0.238 0.000 1.093 103 T CA 0.968 63.182 62.100 0.190 0.000 1.129 103 T CB -0.373 68.561 68.868 0.111 0.000 0.899 103 T HN 2.311 nan 8.240 nan 0.000 0.491 104 G N -0.064 108.822 108.800 0.143 0.000 2.697 104 G HA2 0.203 4.163 3.960 -0.000 0.000 0.686 104 G HA3 0.203 4.163 3.960 -0.000 0.000 0.686 104 G C -0.681 174.183 174.900 -0.059 0.000 1.179 104 G CA -0.611 44.385 45.100 -0.174 0.000 0.765 104 G HN 0.636 nan 8.290 nan 0.000 0.649 105 T N 2.172 116.672 114.554 -0.090 0.000 2.921 105 T HA 0.673 5.023 4.350 -0.000 0.000 0.297 105 T C -0.291 174.458 174.700 0.081 0.000 1.013 105 T CA -0.801 61.321 62.100 0.038 0.000 0.990 105 T CB 1.975 70.903 68.868 0.099 0.000 1.023 105 T HN 0.977 nan 8.240 nan 0.000 0.447 106 K N 2.580 123.032 120.400 0.087 0.000 2.323 106 K HA 0.615 4.934 4.320 -0.000 0.000 0.259 106 K C -0.874 175.799 176.600 0.120 0.000 0.947 106 K CA -0.645 55.715 56.287 0.122 0.000 0.819 106 K CB 1.478 34.029 32.500 0.084 0.000 1.109 106 K HN 0.374 nan 8.250 nan 0.000 0.429 107 V N 2.185 122.205 119.914 0.178 0.000 2.904 107 V HA 0.391 4.511 4.120 -0.000 0.000 0.305 107 V C 0.102 176.249 176.094 0.088 0.000 1.067 107 V CA -0.471 61.899 62.300 0.116 0.000 1.044 107 V CB 1.457 33.359 31.823 0.132 0.000 1.050 107 V HN 0.919 nan 8.190 nan 0.000 0.475 108 T N 1.827 116.414 114.554 0.055 0.000 2.881 108 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 108 T C -0.697 174.023 174.700 0.033 0.000 1.000 108 T CA -0.365 61.763 62.100 0.047 0.000 0.978 108 T CB 1.703 70.598 68.868 0.045 0.000 0.997 108 T HN 0.357 nan 8.240 nan 0.000 0.443 109 V N 4.740 124.672 119.914 0.031 0.000 2.333 109 V HA 0.313 4.433 4.120 -0.000 0.000 0.274 109 V C 0.245 176.362 176.094 0.038 0.000 1.028 109 V CA -0.740 61.572 62.300 0.020 0.000 0.851 109 V CB 0.735 32.560 31.823 0.002 0.000 1.000 109 V HN 0.746 nan 8.190 nan 0.000 0.456 110 L N 5.002 126.246 121.223 0.034 0.000 2.433 110 L HA 0.335 4.675 4.340 -0.000 0.000 0.275 110 L C 1.220 178.124 176.870 0.057 0.000 1.128 110 L CA 0.363 55.231 54.840 0.045 0.000 0.875 110 L CB 0.126 42.204 42.059 0.031 0.000 1.171 110 L HN 0.952 nan 8.230 nan 0.000 0.463 111 G N 3.570 112.423 108.800 0.088 0.000 2.349 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.223 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.223 111 G C -0.166 174.818 174.900 0.140 0.000 0.736 111 G CA -0.481 44.691 45.100 0.119 0.000 1.073 111 G HN 0.645 nan 8.290 nan 0.000 0.308 112 Q N 1.786 121.725 119.800 0.231 0.000 2.368 112 Q HA 0.558 4.898 4.340 -0.000 0.000 0.237 112 Q C -1.470 174.719 176.000 0.314 0.000 0.987 112 Q CA -0.934 54.984 55.803 0.193 0.000 0.896 112 Q CB 0.620 29.340 28.738 -0.029 0.000 1.241 112 Q HN 0.519 nan 8.270 nan 0.000 0.485 113 P HA 0.144 nan 4.420 nan 0.000 0.276 113 P C -1.058 176.435 177.300 0.322 0.000 1.244 113 P CA -0.617 62.608 63.100 0.209 0.000 0.801 113 P CB 0.639 32.419 31.700 0.132 0.000 1.006 114 K N 0.849 121.374 120.400 0.208 0.000 2.355 114 K HA 0.521 4.840 4.320 -0.000 0.000 0.270 114 K C -0.646 176.102 176.600 0.246 0.000 1.003 114 K CA -0.020 56.390 56.287 0.206 0.000 0.957 114 K CB 0.004 32.571 32.500 0.110 0.000 0.939 114 K HN 0.588 nan 8.250 nan 0.000 0.482 115 A N 3.852 126.864 122.820 0.320 0.000 2.455 115 A HA 0.428 4.748 4.320 -0.000 0.000 0.300 115 A C -1.247 176.500 177.584 0.272 0.000 1.040 115 A CA -0.935 51.255 52.037 0.254 0.000 0.697 115 A CB 0.985 20.126 19.000 0.235 0.000 1.265 115 A HN 0.846 nan 8.150 nan 0.000 0.407 116 N N 2.982 121.803 118.700 0.200 0.000 2.443 116 N HA 0.498 5.237 4.740 -0.000 0.000 0.295 116 N C -2.695 172.851 175.510 0.062 0.000 1.076 116 N CA -1.258 51.903 53.050 0.185 0.000 0.919 116 N CB 1.925 40.529 38.487 0.194 0.000 1.176 116 N HN 0.488 nan 8.380 nan 0.000 0.487 117 P HA 0.081 nan 4.420 nan 0.000 0.275 117 P C -0.718 176.595 177.300 0.023 0.000 1.227 117 P CA -0.103 63.000 63.100 0.005 0.000 0.781 117 P CB 0.596 32.108 31.700 -0.314 0.000 0.906 118 T N 2.063 116.664 114.554 0.078 0.000 2.749 118 T HA 0.269 4.619 4.350 -0.000 0.000 0.295 118 T C 0.329 175.054 174.700 0.043 0.000 0.936 118 T CA -0.318 61.813 62.100 0.052 0.000 1.060 118 T CB 0.295 69.203 68.868 0.066 0.000 0.904 118 T HN 0.119 nan 8.240 nan 0.000 0.500 119 V N 4.340 124.255 119.914 0.002 0.000 2.435 119 V HA 0.533 4.653 4.120 -0.000 0.000 0.290 119 V C 0.218 176.296 176.094 -0.027 0.000 1.030 119 V CA -0.658 61.634 62.300 -0.013 0.000 0.881 119 V CB 1.755 33.543 31.823 -0.058 0.000 0.983 119 V HN 1.004 nan 8.190 nan 0.000 0.445 120 T N 5.986 120.529 114.554 -0.018 0.000 2.890 120 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 120 T C -0.816 173.834 174.700 -0.082 0.000 0.993 120 T CA -0.366 61.657 62.100 -0.129 0.000 0.979 120 T CB 1.417 70.177 68.868 -0.180 0.000 0.967 120 T HN 0.360 nan 8.240 nan 0.000 0.441 121 L N 4.011 125.152 121.223 -0.137 0.000 2.325 121 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 121 L C -1.693 175.194 176.870 0.028 0.000 1.054 121 L CA -0.846 54.010 54.840 0.028 0.000 0.804 121 L CB 0.224 42.288 42.059 0.008 0.000 1.200 121 L HN 0.521 nan 8.230 nan 0.000 0.436 122 F N 4.554 124.562 119.950 0.097 0.000 2.569 122 F HA 0.664 5.191 4.527 -0.000 0.000 0.312 122 F C -2.321 173.476 175.800 -0.004 0.000 1.109 122 F CA -2.071 55.958 58.000 0.049 0.000 0.919 122 F CB 1.488 40.502 39.000 0.023 0.000 1.211 122 F HN 0.370 nan 8.300 nan 0.000 0.446 123 P HA 0.351 nan 4.420 nan 0.000 0.282 123 P C -2.813 174.364 177.300 -0.205 0.000 1.259 123 P CA -2.069 60.947 63.100 -0.141 0.000 0.826 123 P CB 0.897 32.610 31.700 0.022 0.000 1.064 124 P HA -0.032 nan 4.420 nan 0.000 0.261 124 P C 0.523 177.715 177.300 -0.180 0.000 1.173 124 P CA 0.834 63.705 63.100 -0.381 0.000 0.760 124 P CB 0.117 31.442 31.700 -0.625 0.000 0.783 125 S N 2.096 117.726 115.700 -0.118 0.000 2.589 125 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 125 S C 1.472 176.052 174.600 -0.033 0.000 1.342 125 S CA -0.003 58.167 58.200 -0.050 0.000 1.005 125 S CB 0.225 63.395 63.200 -0.049 0.000 0.909 125 S HN 0.433 nan 8.310 nan 0.000 0.555 126 S N 2.297 117.998 115.700 0.002 0.000 2.356 126 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 126 S C 1.592 176.194 174.600 0.003 0.000 1.032 126 S CA 1.333 59.544 58.200 0.019 0.000 1.005 126 S CB -0.657 62.562 63.200 0.031 0.000 0.867 126 S HN 0.886 nan 8.310 nan 0.000 0.449 127 E N 1.660 121.856 120.200 -0.007 0.000 2.515 127 E HA -0.082 4.268 4.350 -0.000 0.000 0.201 127 E C 1.670 178.253 176.600 -0.029 0.000 1.071 127 E CA 0.667 57.059 56.400 -0.014 0.000 0.880 127 E CB -0.110 29.581 29.700 -0.015 0.000 0.828 127 E HN 0.735 nan 8.360 nan 0.000 0.540 128 E N -0.792 119.382 120.200 -0.042 0.000 2.413 128 E HA 0.032 4.382 4.350 -0.000 0.000 0.203 128 E C 1.429 178.000 176.600 -0.048 0.000 0.957 128 E CA 0.039 56.403 56.400 -0.059 0.000 0.950 128 E CB 0.160 29.805 29.700 -0.092 0.000 0.957 128 E HN 0.355 nan 8.360 nan 0.000 0.497 129 L N 0.734 121.937 121.223 -0.034 0.000 2.416 129 L HA 0.090 4.430 4.340 -0.000 0.000 0.216 129 L C 2.084 178.959 176.870 0.008 0.000 1.098 129 L CA 0.378 55.213 54.840 -0.008 0.000 0.840 129 L CB 0.146 42.214 42.059 0.016 0.000 0.981 129 L HN 0.055 nan 8.230 nan 0.000 0.462 130 Q N 0.027 119.828 119.800 0.002 0.000 2.541 130 Q HA -0.001 4.339 4.340 -0.000 0.000 0.215 130 Q C 0.994 176.996 176.000 0.002 0.000 0.977 130 Q CA 0.888 56.695 55.803 0.006 0.000 0.934 130 Q CB 0.151 28.891 28.738 0.004 0.000 0.988 130 Q HN 0.459 nan 8.270 nan 0.000 0.521 131 A N 0.487 123.305 122.820 -0.004 0.000 2.585 131 A HA 0.199 4.519 4.320 -0.000 0.000 0.281 131 A C -0.210 177.371 177.584 -0.005 0.000 0.945 131 A CA -0.446 51.587 52.037 -0.006 0.000 1.031 131 A CB -0.263 18.729 19.000 -0.015 0.000 1.221 131 A HN 0.410 nan 8.150 nan 0.000 0.496 132 N N 0.914 119.617 118.700 0.004 0.000 2.652 132 N HA -0.210 4.529 4.740 -0.000 0.000 0.281 132 N C -0.569 174.940 175.510 -0.001 0.000 1.084 132 N CA 1.574 54.630 53.050 0.011 0.000 0.775 132 N CB -0.605 37.892 38.487 0.017 0.000 0.923 132 N HN 0.614 nan 8.380 nan 0.000 0.558 133 K N 1.061 121.453 120.400 -0.014 0.000 2.575 133 K HA 0.597 4.917 4.320 -0.000 0.000 0.255 133 K C -2.084 174.470 176.600 -0.076 0.000 0.953 133 K CA -0.276 55.989 56.287 -0.037 0.000 0.840 133 K CB 1.172 33.645 32.500 -0.044 0.000 1.303 133 K HN 0.281 nan 8.250 nan 0.000 0.438 134 A N 2.924 125.684 122.820 -0.101 0.000 2.357 134 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 134 A C -1.017 176.435 177.584 -0.220 0.000 1.121 134 A CA -0.486 51.426 52.037 -0.208 0.000 0.742 134 A CB 1.519 20.348 19.000 -0.284 0.000 1.181 134 A HN 0.517 nan 8.150 nan 0.000 0.454 135 T N 2.770 117.184 114.554 -0.233 0.000 2.856 135 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 135 T C -0.473 174.095 174.700 -0.219 0.000 1.008 135 T CA -0.296 61.697 62.100 -0.178 0.000 0.997 135 T CB 1.059 69.858 68.868 -0.115 0.000 0.992 135 T HN 0.483 nan 8.240 nan 0.000 0.454 136 L N 2.468 123.582 121.223 -0.183 0.000 2.346 136 L HA 0.725 5.065 4.340 -0.000 0.000 0.276 136 L C -0.857 176.117 176.870 0.174 0.000 1.006 136 L CA -1.063 53.740 54.840 -0.062 0.000 0.817 136 L CB 1.981 43.960 42.059 -0.134 0.000 1.272 136 L HN 0.325 nan 8.230 nan 0.000 0.421 137 V N 2.201 122.291 119.914 0.294 0.000 2.444 137 V HA 0.246 4.366 4.120 -0.000 0.000 0.294 137 V C -0.632 175.753 176.094 0.484 0.000 1.022 137 V CA -0.590 61.923 62.300 0.355 0.000 0.850 137 V CB 2.007 33.874 31.823 0.074 0.000 0.992 137 V HN 0.865 nan 8.190 nan 0.000 0.426 138 c N 7.596 126.474 118.600 0.463 0.000 2.223 138 c HA 0.659 5.229 4.570 -0.000 0.000 0.324 138 c C -0.081 174.161 174.090 0.252 0.000 1.196 138 c CA -0.692 55.791 56.329 0.258 0.000 1.628 138 c CB -0.479 42.053 42.510 0.038 0.000 2.229 138 c HN 0.807 nan 8.230 nan 0.000 0.486 139 L N 7.143 128.537 121.223 0.285 0.000 2.375 139 L HA 0.711 5.051 4.340 -0.000 0.000 0.271 139 L C -0.462 176.517 176.870 0.181 0.000 1.107 139 L CA 0.248 55.238 54.840 0.249 0.000 0.806 139 L CB 0.904 43.155 42.059 0.320 0.000 1.146 139 L HN 0.664 nan 8.230 nan 0.000 0.447 140 I N 4.208 124.899 120.570 0.202 0.000 2.560 140 I HA 0.306 4.476 4.170 -0.000 0.000 0.278 140 I C -0.545 175.812 176.117 0.401 0.000 1.089 140 I CA -0.244 61.173 61.300 0.196 0.000 1.086 140 I CB 1.261 39.307 38.000 0.077 0.000 1.202 140 I HN 0.673 nan 8.210 nan 0.000 0.471 141 S N 2.150 118.040 115.700 0.317 0.000 2.739 141 S HA 0.519 4.989 4.470 -0.000 0.000 0.306 141 S C -0.252 174.506 174.600 0.264 0.000 1.115 141 S CA -0.737 57.620 58.200 0.262 0.000 0.985 141 S CB 1.583 64.866 63.200 0.138 0.000 1.133 141 S HN 0.585 nan 8.310 nan 0.000 0.541 142 D N 0.884 121.336 120.400 0.086 0.000 2.886 142 D HA -0.149 4.490 4.640 -0.000 0.000 0.221 142 D C -0.601 175.797 176.300 0.164 0.000 1.227 142 D CA 1.245 55.280 54.000 0.057 0.000 0.746 142 D CB -1.522 39.313 40.800 0.060 0.000 0.935 142 D HN 0.571 nan 8.370 nan 0.000 0.399 143 F N -0.850 119.128 119.950 0.047 0.000 2.577 143 F HA 0.752 5.279 4.527 -0.000 0.000 0.318 143 F C -1.088 174.832 175.800 0.200 0.000 1.065 143 F CA -1.446 56.520 58.000 -0.056 0.000 0.929 143 F CB 1.754 40.559 39.000 -0.326 0.000 1.237 143 F HN -0.079 nan 8.300 nan 0.000 0.468 144 Y N 3.257 123.691 120.300 0.224 0.000 2.333 144 Y HA 0.443 4.993 4.550 0.000 0.000 0.319 144 Y C -3.061 173.070 175.900 0.385 0.000 1.200 144 Y CA -2.658 55.611 58.100 0.282 0.000 1.084 144 Y CB 2.142 40.729 38.460 0.212 0.000 1.268 144 Y HN 0.572 nan 8.280 nan 0.000 0.422 145 P HA 0.172 nan 4.420 nan 0.000 0.274 145 P C 0.579 177.898 177.300 0.030 0.000 1.256 145 P CA 0.241 63.158 63.100 -0.304 0.000 0.795 145 P CB 1.151 32.653 31.700 -0.330 0.000 1.038 146 G N -0.191 108.287 108.800 -0.537 0.000 2.653 146 G HA2 0.060 4.020 3.960 -0.000 0.000 0.212 146 G HA3 0.060 4.020 3.960 -0.000 0.000 0.212 146 G C 0.673 175.523 174.900 -0.083 0.000 1.138 146 G CA 0.326 44.939 45.100 -0.813 0.000 0.782 146 G HN 0.782 nan 8.290 nan 0.000 0.535 147 A N -0.231 122.613 122.820 0.040 0.000 2.301 147 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 147 A C -0.136 177.490 177.584 0.070 0.000 1.182 147 A CA -0.315 51.754 52.037 0.053 0.000 0.826 147 A CB 1.490 20.486 19.000 -0.006 0.000 1.134 147 A HN 0.813 nan 8.150 nan 0.000 0.501 148 V N -0.874 119.045 119.914 0.008 0.000 3.182 148 V HA 0.925 5.045 4.120 -0.000 0.000 0.308 148 V C -0.450 175.612 176.094 -0.054 0.000 1.240 148 V CA -0.770 61.471 62.300 -0.098 0.000 1.063 148 V CB 1.645 33.263 31.823 -0.341 0.000 1.076 148 V HN 0.832 nan 8.190 nan 0.000 0.446 149 T N 0.520 115.033 114.554 -0.069 0.000 3.050 149 T HA 0.640 4.989 4.350 -0.000 0.000 0.310 149 T C -0.663 174.002 174.700 -0.058 0.000 0.978 149 T CA -0.382 61.694 62.100 -0.041 0.000 1.013 149 T CB 1.230 70.076 68.868 -0.037 0.000 1.000 149 T HN 0.730 nan 8.240 nan 0.000 0.447 150 V N 1.841 121.735 119.914 -0.033 0.000 2.713 150 V HA 0.978 5.098 4.120 -0.000 0.000 0.307 150 V C 0.113 176.187 176.094 -0.033 0.000 1.052 150 V CA -0.818 61.445 62.300 -0.061 0.000 0.967 150 V CB 1.587 33.388 31.823 -0.036 0.000 1.019 150 V HN 1.143 nan 8.190 nan 0.000 0.459 151 A N 2.421 125.170 122.820 -0.119 0.000 2.517 151 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 151 A C -1.843 175.654 177.584 -0.145 0.000 1.050 151 A CA -0.588 51.430 52.037 -0.033 0.000 0.694 151 A CB 0.973 19.959 19.000 -0.022 0.000 1.277 151 A HN 0.729 nan 8.150 nan 0.000 0.400 152 W N 1.036 122.348 121.300 0.020 0.000 2.516 152 W HA 0.723 5.383 4.660 -0.000 0.000 0.343 152 W C 0.258 176.797 176.519 0.033 0.000 1.094 152 W CA -0.156 57.219 57.345 0.049 0.000 1.250 152 W CB 1.797 31.296 29.460 0.065 0.000 1.308 152 W HN 0.576 nan 8.180 nan 0.000 0.588 153 K N 1.856 122.412 120.400 0.260 0.000 2.619 153 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 153 K C -1.167 175.448 176.600 0.025 0.000 0.987 153 K CA -0.729 55.619 56.287 0.102 0.000 0.844 153 K CB 1.710 34.220 32.500 0.017 0.000 1.237 153 K HN 0.462 nan 8.250 nan 0.000 0.447 154 A N 3.107 125.812 122.820 -0.192 0.000 2.252 154 A HA 0.341 4.661 4.320 -0.000 0.000 0.309 154 A C -0.487 176.813 177.584 -0.474 0.000 1.285 154 A CA -0.074 51.479 52.037 -0.807 0.000 0.900 154 A CB 0.132 18.430 19.000 -1.169 0.000 1.157 154 A HN 0.843 nan 8.150 nan 0.000 0.536 155 D N 2.326 122.515 120.400 -0.352 0.000 3.038 155 D HA -0.177 4.463 4.640 -0.000 0.000 0.229 155 D C 1.342 177.587 176.300 -0.091 0.000 1.182 155 D CA 2.137 56.055 54.000 -0.137 0.000 0.852 155 D CB -1.103 39.673 40.800 -0.040 0.000 0.932 155 D HN 1.626 nan 8.370 nan 0.000 0.406 156 G N 0.551 109.309 108.800 -0.071 0.000 2.271 156 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.283 156 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.283 156 G C 0.464 175.344 174.900 -0.034 0.000 1.002 156 G CA 1.525 46.600 45.100 -0.042 0.000 0.701 156 G HN 1.300 nan 8.290 nan 0.000 0.528 157 S N -0.966 114.706 115.700 -0.048 0.000 2.568 157 S HA 0.723 5.193 4.470 -0.000 0.000 0.302 157 S C -2.747 171.847 174.600 -0.009 0.000 1.082 157 S CA -1.745 56.440 58.200 -0.024 0.000 1.009 157 S CB 2.947 66.137 63.200 -0.017 0.000 1.069 157 S HN -0.064 nan 8.310 nan 0.000 0.500 158 P HA 0.099 nan 4.420 nan 0.000 0.238 158 P C -0.057 177.289 177.300 0.077 0.000 1.729 158 P CA -0.123 63.011 63.100 0.057 0.000 1.055 158 P CB -0.104 31.624 31.700 0.045 0.000 1.980 159 V N 3.487 123.459 119.914 0.096 0.000 2.248 159 V HA -0.066 4.054 4.120 -0.000 0.000 0.230 159 V C 0.641 176.811 176.094 0.128 0.000 1.383 159 V CA 0.736 63.101 62.300 0.109 0.000 1.442 159 V CB -1.128 30.782 31.823 0.145 0.000 1.472 159 V HN 0.170 nan 8.190 nan 0.000 0.490 160 K N 4.866 125.317 120.400 0.086 0.000 2.319 160 K HA 0.643 4.963 4.320 -0.000 0.000 0.237 160 K C -0.290 176.319 176.600 0.016 0.000 1.113 160 K CA 0.209 56.535 56.287 0.065 0.000 1.072 160 K CB 1.096 33.641 32.500 0.075 0.000 1.734 160 K HN 0.659 nan 8.250 nan 0.000 0.429 161 A N -0.189 122.617 122.820 -0.024 0.000 2.411 161 A HA 0.500 4.820 4.320 -0.000 0.000 0.303 161 A C 0.336 177.868 177.584 -0.085 0.000 1.038 161 A CA -0.056 51.956 52.037 -0.042 0.000 1.011 161 A CB 0.075 19.069 19.000 -0.010 0.000 1.505 161 A HN 0.495 nan 8.150 nan 0.000 0.380 162 G N 0.075 108.796 108.800 -0.132 0.000 2.151 162 G HA2 0.175 4.135 3.960 -0.000 0.000 0.140 162 G HA3 0.175 4.135 3.960 -0.000 0.000 0.140 162 G C -0.242 174.458 174.900 -0.333 0.000 1.020 162 G CA 0.133 45.124 45.100 -0.181 0.000 0.688 162 G HN 1.659 nan 8.290 nan 0.000 0.500 163 V N 0.654 120.370 119.914 -0.330 0.000 2.384 163 V HA 0.687 4.807 4.120 -0.000 0.000 0.287 163 V C -0.349 175.537 176.094 -0.346 0.000 1.020 163 V CA -0.565 61.468 62.300 -0.445 0.000 0.850 163 V CB 1.713 33.297 31.823 -0.399 0.000 0.987 163 V HN 0.300 nan 8.190 nan 0.000 0.436 164 E N 2.375 122.237 120.200 -0.563 0.000 2.171 164 E HA 0.654 5.004 4.350 -0.000 0.000 0.271 164 E C -0.712 175.800 176.600 -0.146 0.000 0.916 164 E CA -0.195 55.984 56.400 -0.369 0.000 0.774 164 E CB 1.961 31.393 29.700 -0.447 0.000 1.128 164 E HN 0.661 nan 8.360 nan 0.000 0.403 165 T N 2.190 116.754 114.554 0.017 0.000 2.809 165 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 165 T C -0.028 174.747 174.700 0.124 0.000 0.992 165 T CA -0.666 61.503 62.100 0.114 0.000 0.957 165 T CB 1.424 70.365 68.868 0.120 0.000 0.942 165 T HN 0.297 nan 8.240 nan 0.000 0.439 166 T N 3.402 118.052 114.554 0.159 0.000 2.795 166 T HA 0.146 4.496 4.350 -0.000 0.000 0.314 166 T C 0.378 175.158 174.700 0.134 0.000 1.069 166 T CA -0.069 62.116 62.100 0.143 0.000 1.071 166 T CB 0.245 69.204 68.868 0.153 0.000 0.988 166 T HN 0.313 nan 8.240 nan 0.000 0.543 167 K N 3.170 123.642 120.400 0.121 0.000 2.183 167 K HA 0.303 4.623 4.320 -0.000 0.000 0.274 167 K C -2.413 174.282 176.600 0.158 0.000 1.009 167 K CA -1.847 54.515 56.287 0.126 0.000 0.888 167 K CB 1.197 33.757 32.500 0.100 0.000 1.078 167 K HN 0.363 nan 8.250 nan 0.000 0.459 168 P HA -0.073 nan 4.420 nan 0.000 0.262 168 P C -0.700 176.760 177.300 0.267 0.000 1.182 168 P CA 0.297 63.562 63.100 0.275 0.000 0.761 168 P CB 0.483 32.384 31.700 0.335 0.000 0.795 169 S N 1.702 117.514 115.700 0.188 0.000 2.542 169 S HA 0.486 4.956 4.470 -0.000 0.000 0.293 169 S C -0.539 173.975 174.600 -0.144 0.000 1.089 169 S CA -1.125 57.112 58.200 0.063 0.000 0.961 169 S CB 1.592 64.801 63.200 0.014 0.000 1.062 169 S HN 0.333 nan 8.310 nan 0.000 0.483 170 K N 2.594 122.772 120.400 -0.369 0.000 2.338 170 K HA 0.188 4.508 4.320 -0.000 0.000 0.290 170 K C 0.517 176.904 176.600 -0.354 0.000 1.069 170 K CA -0.225 55.661 56.287 -0.667 0.000 0.941 170 K CB 0.235 32.350 32.500 -0.642 0.000 1.023 170 K HN 0.777 nan 8.250 nan 0.000 0.477 171 Q N 2.235 121.853 119.800 -0.303 0.000 2.306 171 Q HA 0.077 4.417 4.340 -0.000 0.000 0.175 171 Q C 1.084 176.982 176.000 -0.169 0.000 1.107 171 Q CA -0.118 55.575 55.803 -0.184 0.000 1.170 171 Q CB -0.023 28.634 28.738 -0.135 0.000 1.376 171 Q HN 0.722 nan 8.270 nan 0.000 0.618 172 S N 0.078 115.708 115.700 -0.116 0.000 2.474 172 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 172 S C 0.893 175.439 174.600 -0.091 0.000 0.997 172 S CA 1.038 59.182 58.200 -0.092 0.000 0.949 172 S CB -0.491 62.673 63.200 -0.059 0.000 0.766 172 S HN 0.722 nan 8.310 nan 0.000 0.517 173 N N 1.011 119.646 118.700 -0.109 0.000 2.234 173 N HA 0.129 4.869 4.740 -0.000 0.000 0.227 173 N C -0.196 175.219 175.510 -0.158 0.000 1.151 173 N CA -0.285 52.705 53.050 -0.101 0.000 0.865 173 N CB -0.924 37.522 38.487 -0.069 0.000 1.066 173 N HN 0.289 nan 8.380 nan 0.000 0.515 174 N N 0.072 118.642 118.700 -0.217 0.000 2.741 174 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 174 N C -1.075 174.192 175.510 -0.405 0.000 1.112 174 N CA 0.813 53.678 53.050 -0.310 0.000 0.750 174 N CB -0.637 37.705 38.487 -0.241 0.000 1.119 174 N HN 0.551 nan 8.380 nan 0.000 0.561 175 K N 0.603 120.807 120.400 -0.327 0.000 2.206 175 K HA 0.301 4.621 4.320 -0.000 0.000 0.264 175 K C -0.054 176.343 176.600 -0.339 0.000 0.967 175 K CA -0.452 55.709 56.287 -0.210 0.000 0.844 175 K CB 0.920 33.354 32.500 -0.110 0.000 1.099 175 K HN -0.029 nan 8.250 nan 0.000 0.441 176 Y N 0.596 120.628 120.300 -0.447 0.000 2.258 176 Y HA 0.318 4.868 4.550 0.000 0.000 0.345 176 Y C 0.628 176.035 175.900 -0.822 0.000 1.303 176 Y CA -0.145 57.524 58.100 -0.719 0.000 1.537 176 Y CB 0.683 38.520 38.460 -1.038 0.000 1.383 176 Y HN 0.614 nan 8.280 nan 0.000 0.606 177 A N -0.151 122.414 122.820 -0.424 0.000 2.555 177 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 177 A C -1.485 176.199 177.584 0.167 0.000 1.060 177 A CA -0.045 51.960 52.037 -0.053 0.000 0.710 177 A CB 0.869 19.859 19.000 -0.017 0.000 1.282 177 A HN 1.060 nan 8.150 nan 0.000 0.399 178 A N 0.607 123.655 122.820 0.381 0.000 2.564 178 A HA 1.040 5.360 4.320 -0.000 0.000 0.288 178 A C -0.287 177.447 177.584 0.251 0.000 1.164 178 A CA -0.027 52.202 52.037 0.320 0.000 0.712 178 A CB 1.377 20.595 19.000 0.363 0.000 1.303 178 A HN 2.598 nan 8.150 nan 0.000 0.418 179 S N -0.462 115.366 115.700 0.212 0.000 2.542 179 S HA 0.699 5.169 4.470 -0.000 0.000 0.276 179 S C -0.845 173.903 174.600 0.248 0.000 1.148 179 S CA 0.287 58.614 58.200 0.212 0.000 0.886 179 S CB 1.107 64.413 63.200 0.176 0.000 1.109 179 S HN 2.238 nan 8.310 nan 0.000 0.458 180 S N 1.832 117.716 115.700 0.306 0.000 2.599 180 S HA 0.918 5.388 4.470 -0.000 0.000 0.294 180 S C -1.332 173.557 174.600 0.481 0.000 1.094 180 S CA -0.607 57.816 58.200 0.371 0.000 0.931 180 S CB 1.242 64.695 63.200 0.421 0.000 1.093 180 S HN 1.657 nan 8.310 nan 0.000 0.488 181 Y N 1.158 121.544 120.300 0.143 0.000 2.588 181 Y HA 0.851 5.401 4.550 0.000 0.000 0.343 181 Y C -1.640 174.023 175.900 -0.395 0.000 1.065 181 Y CA -1.505 56.565 58.100 -0.050 0.000 1.038 181 Y CB 0.976 39.397 38.460 -0.066 0.000 1.297 181 Y HN 0.687 nan 8.280 nan 0.000 0.467 182 L N 1.850 122.732 121.223 -0.568 0.000 2.385 182 L HA 0.757 5.096 4.340 -0.000 0.000 0.273 182 L C -1.032 175.621 176.870 -0.363 0.000 0.990 182 L CA -0.292 54.078 54.840 -0.784 0.000 0.821 182 L CB 2.331 43.574 42.059 -1.359 0.000 1.279 182 L HN 0.766 nan 8.230 nan 0.000 0.412 183 S N 4.934 120.475 115.700 -0.265 0.000 2.566 183 S HA 0.828 5.298 4.470 -0.000 0.000 0.324 183 S C -0.993 173.535 174.600 -0.121 0.000 1.081 183 S CA -0.518 57.610 58.200 -0.119 0.000 1.105 183 S CB 0.202 63.395 63.200 -0.011 0.000 0.981 183 S HN 0.532 nan 8.310 nan 0.000 0.464 184 L N 1.780 122.940 121.223 -0.105 0.000 2.376 184 L HA 0.743 5.083 4.340 -0.000 0.000 0.258 184 L C 0.132 177.011 176.870 0.014 0.000 1.013 184 L CA -0.998 53.823 54.840 -0.031 0.000 0.822 184 L CB 0.187 42.232 42.059 -0.023 0.000 1.388 184 L HN 0.412 nan 8.230 nan 0.000 0.413 185 T N -1.290 113.298 114.554 0.056 0.000 2.946 185 T HA 0.169 4.519 4.350 -0.000 0.000 0.311 185 T C -1.932 172.844 174.700 0.128 0.000 1.063 185 T CA -0.545 61.597 62.100 0.071 0.000 1.139 185 T CB 0.141 69.056 68.868 0.077 0.000 0.994 185 T HN 0.620 nan 8.240 nan 0.000 0.547 186 P HA -0.102 nan 4.420 nan 0.000 0.223 186 P C 1.287 178.732 177.300 0.241 0.000 1.144 186 P CA 0.766 63.981 63.100 0.193 0.000 0.783 186 P CB 0.223 31.997 31.700 0.123 0.000 0.771 187 E N 0.372 120.667 120.200 0.159 0.000 2.011 187 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 187 E C 2.168 178.854 176.600 0.143 0.000 0.979 187 E CA 1.177 57.644 56.400 0.112 0.000 0.822 187 E CB -1.133 28.610 29.700 0.071 0.000 0.782 187 E HN 0.059 nan 8.360 nan 0.000 0.459 188 Q N -0.025 119.870 119.800 0.160 0.000 2.294 188 Q HA -0.256 4.084 4.340 -0.000 0.000 0.215 188 Q C 1.952 178.191 176.000 0.398 0.000 1.000 188 Q CA 2.274 58.213 55.803 0.227 0.000 0.916 188 Q CB -0.580 28.278 28.738 0.200 0.000 0.932 188 Q HN 0.643 nan 8.270 nan 0.000 0.420 189 W N 0.708 122.092 121.300 0.141 0.000 2.360 189 W HA -0.170 4.490 4.660 -0.000 0.000 0.323 189 W C 1.438 178.109 176.519 0.254 0.000 1.181 189 W CA 1.015 58.444 57.345 0.140 0.000 1.261 189 W CB -0.325 29.148 29.460 0.022 0.000 1.195 189 W HN -0.040 nan 8.180 nan 0.000 0.454 190 K N 0.997 121.246 120.400 -0.251 0.000 2.362 190 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 190 K C 1.952 178.421 176.600 -0.218 0.000 1.045 190 K CA 1.361 57.405 56.287 -0.406 0.000 0.936 190 K CB -0.803 31.592 32.500 -0.176 0.000 0.747 190 K HN 0.162 nan 8.250 nan 0.000 0.467 191 S N 0.567 116.200 115.700 -0.110 0.000 2.603 191 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 191 S C 0.283 174.570 174.600 -0.522 0.000 0.972 191 S CA 0.054 58.109 58.200 -0.241 0.000 0.935 191 S CB -0.069 63.017 63.200 -0.191 0.000 0.769 191 S HN 0.239 nan 8.310 nan 0.000 0.536 192 H N -0.596 118.422 119.070 -0.087 0.000 2.864 192 H HA 0.430 4.986 4.556 -0.000 0.000 0.354 192 H C 0.648 175.868 175.328 -0.181 0.000 1.208 192 H CA -0.794 55.162 56.048 -0.154 0.000 1.191 192 H CB 1.395 30.965 29.762 -0.321 0.000 1.889 192 H HN 0.049 nan 8.280 nan 0.000 0.574 193 R N 0.085 120.579 120.500 -0.010 0.000 2.167 193 R HA 0.074 4.414 4.340 -0.000 0.000 0.201 193 R C -0.084 176.197 176.300 -0.032 0.000 1.024 193 R CA 0.502 56.575 56.100 -0.046 0.000 1.053 193 R CB 0.567 30.846 30.300 -0.035 0.000 0.987 193 R HN 0.535 nan 8.270 nan 0.000 0.493 194 S N -1.160 114.513 115.700 -0.044 0.000 2.546 194 S HA 0.398 4.867 4.470 -0.000 0.000 0.272 194 S C -1.568 172.977 174.600 -0.092 0.000 1.140 194 S CA -0.756 57.441 58.200 -0.005 0.000 0.920 194 S CB 1.450 64.645 63.200 -0.009 0.000 1.083 194 S HN 0.093 nan 8.310 nan 0.000 0.476 195 Y N 2.243 122.636 120.300 0.154 0.000 2.332 195 Y HA 0.592 5.142 4.550 -0.000 0.000 0.326 195 Y C 0.270 176.286 175.900 0.192 0.000 0.978 195 Y CA -0.255 57.990 58.100 0.241 0.000 1.205 195 Y CB 2.130 40.863 38.460 0.454 0.000 1.131 195 Y HN 0.956 nan 8.280 nan 0.000 0.462 196 S N 1.882 117.718 115.700 0.226 0.000 2.503 196 S HA 0.629 5.099 4.470 -0.000 0.000 0.301 196 S C -0.845 173.642 174.600 -0.189 0.000 1.087 196 S CA -0.813 57.408 58.200 0.034 0.000 1.042 196 S CB 1.536 64.730 63.200 -0.011 0.000 1.043 196 S HN 0.702 nan 8.310 nan 0.000 0.489 197 c N 2.684 121.057 118.600 -0.378 0.000 2.329 197 c HA 0.686 5.256 4.570 -0.000 0.000 0.329 197 c C -0.367 173.482 174.090 -0.402 0.000 1.275 197 c CA -0.113 55.773 56.329 -0.739 0.000 1.726 197 c CB 0.420 42.470 42.510 -0.767 0.000 2.291 197 c HN 1.028 nan 8.230 nan 0.000 0.514 198 Q N 3.861 123.441 119.800 -0.367 0.000 2.330 198 Q HA 0.708 5.048 4.340 -0.000 0.000 0.269 198 Q C -1.539 174.351 176.000 -0.184 0.000 1.022 198 Q CA -0.421 55.255 55.803 -0.211 0.000 0.796 198 Q CB 1.679 30.329 28.738 -0.147 0.000 1.271 198 Q HN 0.713 nan 8.270 nan 0.000 0.450 199 V N 3.149 122.974 119.914 -0.148 0.000 2.376 199 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 199 V C -0.398 175.635 176.094 -0.102 0.000 1.015 199 V CA -0.749 61.468 62.300 -0.139 0.000 0.834 199 V CB 1.660 33.384 31.823 -0.166 0.000 1.001 199 V HN 0.811 nan 8.190 nan 0.000 0.428 200 T N 3.896 118.396 114.554 -0.088 0.000 3.145 200 T HA 0.219 4.569 4.350 -0.000 0.000 0.348 200 T C -0.277 174.394 174.700 -0.049 0.000 1.299 200 T CA -0.025 62.036 62.100 -0.064 0.000 1.037 200 T CB -0.609 68.223 68.868 -0.061 0.000 1.122 200 T HN 0.737 nan 8.240 nan 0.000 0.600 201 H N 3.856 122.839 119.070 -0.144 0.000 2.741 201 H HA 0.253 4.809 4.556 -0.000 0.000 0.282 201 H C 0.182 175.456 175.328 -0.090 0.000 1.122 201 H CA -0.357 55.599 56.048 -0.152 0.000 1.293 201 H CB 0.129 29.781 29.762 -0.184 0.000 1.415 201 H HN 0.384 nan 8.280 nan 0.000 0.472 202 E N 4.098 124.080 120.200 -0.363 0.000 2.287 202 E HA -0.202 4.148 4.350 -0.000 0.000 0.229 202 E C 1.071 177.558 176.600 -0.189 0.000 1.194 202 E CA 1.117 57.317 56.400 -0.332 0.000 0.704 202 E CB -1.889 27.491 29.700 -0.533 0.000 1.216 202 E HN 1.179 nan 8.360 nan 0.000 0.381 203 G N -1.355 107.371 108.800 -0.124 0.000 2.225 203 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 203 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 203 G C 0.529 175.389 174.900 -0.066 0.000 0.988 203 G CA 0.544 45.594 45.100 -0.083 0.000 0.625 203 G HN 0.487 nan 8.290 nan 0.000 0.527 204 S N -0.244 115.415 115.700 -0.069 0.000 2.730 204 S HA 0.825 5.295 4.470 -0.000 0.000 0.284 204 S C -0.000 174.578 174.600 -0.036 0.000 1.153 204 S CA 0.471 58.647 58.200 -0.041 0.000 0.995 204 S CB 1.747 64.935 63.200 -0.020 0.000 1.058 204 S HN 0.777 nan 8.310 nan 0.000 0.552 205 T N 0.798 115.334 114.554 -0.030 0.000 3.578 205 T HA 0.357 4.707 4.350 -0.000 0.000 0.343 205 T C -1.274 173.402 174.700 -0.040 0.000 1.126 205 T CA -0.559 61.516 62.100 -0.041 0.000 1.092 205 T CB 1.148 69.989 68.868 -0.044 0.000 1.160 205 T HN 0.526 nan 8.240 nan 0.000 0.469 206 V N 2.233 122.116 119.914 -0.051 0.000 2.555 206 V HA 0.884 5.004 4.120 -0.000 0.000 0.302 206 V C -0.691 175.361 176.094 -0.071 0.000 1.038 206 V CA -0.579 61.692 62.300 -0.049 0.000 0.887 206 V CB 1.674 33.473 31.823 -0.041 0.000 0.991 206 V HN 0.999 nan 8.190 nan 0.000 0.434 207 E N 4.605 124.765 120.200 -0.066 0.000 2.248 207 E HA 0.608 4.958 4.350 -0.000 0.000 0.267 207 E C -1.399 175.158 176.600 -0.072 0.000 0.877 207 E CA -0.987 55.362 56.400 -0.085 0.000 0.759 207 E CB 2.180 31.832 29.700 -0.080 0.000 1.182 207 E HN 0.719 nan 8.360 nan 0.000 0.418 208 K N 1.569 121.915 120.400 -0.090 0.000 2.259 208 K HA 0.499 4.819 4.320 -0.000 0.000 0.249 208 K C -1.308 175.268 176.600 -0.041 0.000 0.942 208 K CA -0.438 55.812 56.287 -0.063 0.000 0.816 208 K CB 2.332 34.788 32.500 -0.073 0.000 1.155 208 K HN 0.509 nan 8.250 nan 0.000 0.428 209 T N 1.059 115.613 114.554 -0.000 0.000 2.908 209 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 209 T C -1.467 173.292 174.700 0.098 0.000 1.034 209 T CA -0.632 61.498 62.100 0.050 0.000 1.010 209 T CB 1.588 70.478 68.868 0.037 0.000 1.068 209 T HN 0.243 nan 8.240 nan 0.000 0.481 210 V N 1.619 121.645 119.914 0.187 0.000 2.686 210 V HA 0.817 4.937 4.120 -0.000 0.000 0.306 210 V C -1.005 175.281 176.094 0.320 0.000 1.065 210 V CA -0.574 61.888 62.300 0.269 0.000 0.894 210 V CB 1.756 33.772 31.823 0.322 0.000 1.004 210 V HN 1.109 nan 8.190 nan 0.000 0.424 211 A N 7.199 130.170 122.820 0.251 0.000 2.350 211 A HA 0.992 5.312 4.320 -0.000 0.000 0.324 211 A C -2.842 174.833 177.584 0.151 0.000 1.118 211 A CA -1.805 50.316 52.037 0.140 0.000 0.783 211 A CB 1.530 20.572 19.000 0.070 0.000 1.236 211 A HN 0.630 nan 8.150 nan 0.000 0.457 212 P HA 0.302 nan 4.420 nan 0.000 0.266 212 P C 0.202 177.530 177.300 0.048 0.000 1.215 212 P CA 0.698 63.684 63.100 -0.190 0.000 0.763 212 P CB -0.006 31.211 31.700 -0.804 0.000 0.806 213 T N 0.788 115.472 114.554 0.215 0.000 0.542 213 T HA -0.159 4.191 4.350 -0.000 0.000 0.774 213 T C 0.089 174.850 174.700 0.102 0.000 0.992 213 T CA 1.153 63.352 62.100 0.164 0.000 4.077 213 T CB -0.731 68.210 68.868 0.122 0.000 2.303 213 T HN 0.935 nan 8.240 nan 0.000 0.398 214 E N -1.582 118.670 120.200 0.086 0.000 6.051 214 E HA 0.231 4.581 4.350 -0.000 0.000 0.552 214 E C -0.819 175.818 176.600 0.060 0.000 0.957 214 E CA 0.924 57.361 56.400 0.062 0.000 3.035 214 E CB -0.680 29.047 29.700 0.046 0.000 0.783 214 E HN 2.303 nan 8.360 nan 0.000 0.263 215 C N 4.279 123.607 119.300 0.047 0.000 0.427 215 C HA 0.275 4.735 4.460 -0.000 0.000 0.052 215 C C 0.517 175.530 174.990 0.038 0.000 0.193 215 C CA 0.383 59.424 59.018 0.040 0.000 0.689 215 C CB -1.830 25.934 27.740 0.039 0.000 3.191 215 C HN 1.513 nan 8.230 nan 0.000 1.107 216 S N 0.000 115.719 115.700 0.031 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.217 58.200 0.028 0.000 1.107 216 S CB 0.000 63.214 63.200 0.023 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517