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 2jcc_1_L DATA FIRST_RESID 0 DATA SEQUENCE MDSVTQTEGL VTLTEGLPVM LNcTYQSTYS PFLFWYVQHL NEAPKLLLKS DATA SEQUENCE FTDNKRPEHQ XGFHATLHKS SSSFHLQKSS AQLSDSALYY cALFXXLASS DATA SEQUENCE SFSKLVFGQG TSLSVVPNIQ NPEPAVYQLK XXDPRSQDST LCLFTDFDSQ DATA SEQUENCE INVPKTMESG TFITDKTVLD MKAMDSKSNG AIAWSNQTSF TCQDIFKET 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 1 D N 2.101 122.500 120.400 -0.003 0.000 4.161 1 D HA -0.057 4.583 4.640 -0.000 0.000 0.246 1 D C -1.202 175.111 176.300 0.022 0.000 1.064 1 D CA 1.324 55.329 54.000 0.009 0.000 1.187 1 D CB -0.722 40.077 40.800 -0.002 0.000 0.871 1 D HN 0.760 nan 8.370 nan 0.000 0.413 2 S N -1.117 114.610 115.700 0.044 0.000 2.651 2 S HA 0.827 5.297 4.470 -0.000 0.000 0.279 2 S C -0.726 173.924 174.600 0.083 0.000 1.148 2 S CA -0.809 57.421 58.200 0.050 0.000 0.837 2 S CB 3.198 66.424 63.200 0.042 0.000 1.138 2 S HN 0.150 nan 8.310 nan 0.000 0.478 3 V N 1.077 121.037 119.914 0.078 0.000 2.656 3 V HA 0.706 4.825 4.120 -0.000 0.000 0.307 3 V C -0.734 175.416 176.094 0.094 0.000 1.051 3 V CA -0.375 61.983 62.300 0.096 0.000 0.893 3 V CB 2.227 34.084 31.823 0.057 0.000 0.999 3 V HN 1.074 nan 8.190 nan 0.000 0.426 4 T N 4.882 119.501 114.554 0.107 0.000 2.892 4 T HA 0.424 4.774 4.350 -0.000 0.000 0.311 4 T C -0.478 174.299 174.700 0.128 0.000 1.033 4 T CA -0.435 61.726 62.100 0.102 0.000 0.991 4 T CB 0.928 69.844 68.868 0.080 0.000 0.981 4 T HN 0.664 nan 8.240 nan 0.000 0.457 5 Q N 1.269 121.148 119.800 0.131 0.000 2.205 5 Q HA 0.419 4.759 4.340 -0.000 0.000 0.249 5 Q C 0.060 176.141 176.000 0.135 0.000 0.948 5 Q CA -0.882 55.019 55.803 0.164 0.000 0.895 5 Q CB 0.863 29.711 28.738 0.184 0.000 1.249 5 Q HN 0.461 nan 8.270 nan 0.000 0.458 6 T N 2.114 116.751 114.554 0.138 0.000 2.866 6 T HA -0.082 4.267 4.350 -0.000 0.000 0.293 6 T C 0.007 174.756 174.700 0.081 0.000 1.005 6 T CA 0.535 62.688 62.100 0.088 0.000 1.162 6 T CB 0.085 68.994 68.868 0.069 0.000 0.968 6 T HN 0.389 nan 8.240 nan 0.000 0.530 7 E N 2.165 122.401 120.200 0.060 0.000 2.223 7 E HA 0.410 4.760 4.350 -0.000 0.000 0.282 7 E C 0.956 177.583 176.600 0.046 0.000 1.046 7 E CA 0.324 56.757 56.400 0.055 0.000 0.857 7 E CB 0.165 29.893 29.700 0.047 0.000 1.055 7 E HN 0.886 nan 8.360 nan 0.000 0.409 8 G N 3.430 112.259 108.800 0.048 0.000 2.545 8 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.240 8 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.240 8 G C -1.026 173.896 174.900 0.037 0.000 1.172 8 G CA -0.127 44.996 45.100 0.039 0.000 0.949 8 G HN 0.606 nan 8.290 nan 0.000 0.574 9 L N 0.501 121.744 121.223 0.033 0.000 2.307 9 L HA 0.786 5.126 4.340 -0.000 0.000 0.284 9 L C -0.060 176.828 176.870 0.029 0.000 1.023 9 L CA -0.769 54.090 54.840 0.033 0.000 0.810 9 L CB 1.971 44.050 42.059 0.033 0.000 1.231 9 L HN 0.740 nan 8.230 nan 0.000 0.423 10 V N 3.874 123.806 119.914 0.029 0.000 2.384 10 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 10 V C -0.060 176.045 176.094 0.020 0.000 1.020 10 V CA -0.450 61.860 62.300 0.018 0.000 0.850 10 V CB 1.620 33.446 31.823 0.005 0.000 0.987 10 V HN 0.831 nan 8.190 nan 0.000 0.436 11 T N 6.774 121.337 114.554 0.016 0.000 2.770 11 T HA 0.587 4.937 4.350 -0.000 0.000 0.297 11 T C -0.686 174.019 174.700 0.009 0.000 0.997 11 T CA -0.153 61.958 62.100 0.019 0.000 0.949 11 T CB 0.765 69.649 68.868 0.025 0.000 0.941 11 T HN 0.343 nan 8.240 nan 0.000 0.457 12 L N 3.764 124.991 121.223 0.007 0.000 2.385 12 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 12 L C 0.025 176.892 176.870 -0.004 0.000 0.990 12 L CA -0.201 54.636 54.840 -0.004 0.000 0.821 12 L CB 1.994 44.044 42.059 -0.015 0.000 1.279 12 L HN 0.477 nan 8.230 nan 0.000 0.412 13 T N 3.765 118.314 114.554 -0.008 0.000 2.851 13 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 13 T C -0.331 174.359 174.700 -0.017 0.000 0.977 13 T CA -0.367 61.727 62.100 -0.010 0.000 1.126 13 T CB 0.230 69.092 68.868 -0.010 0.000 0.916 13 T HN 0.698 nan 8.240 nan 0.000 0.529 14 E N 1.880 122.070 120.200 -0.017 0.000 2.502 14 E HA 0.266 4.616 4.350 -0.000 0.000 0.261 14 E C 1.150 177.733 176.600 -0.028 0.000 0.974 14 E CA 0.108 56.494 56.400 -0.022 0.000 0.936 14 E CB -0.098 29.590 29.700 -0.020 0.000 0.926 14 E HN 0.845 nan 8.360 nan 0.000 0.459 15 G N 2.467 111.245 108.800 -0.036 0.000 2.175 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 15 G C 0.047 174.924 174.900 -0.039 0.000 0.982 15 G CA 0.146 45.223 45.100 -0.038 0.000 0.641 15 G HN 0.432 nan 8.290 nan 0.000 0.527 16 L N 1.070 122.269 121.223 -0.040 0.000 2.352 16 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 16 L C -2.048 174.789 176.870 -0.055 0.000 1.034 16 L CA -2.553 52.264 54.840 -0.039 0.000 0.806 16 L CB 1.533 43.573 42.059 -0.031 0.000 1.244 16 L HN -0.151 nan 8.230 nan 0.000 0.447 17 P HA 0.091 nan 4.420 nan 0.000 0.276 17 P C -0.795 176.455 177.300 -0.084 0.000 1.230 17 P CA -0.246 62.814 63.100 -0.068 0.000 0.776 17 P CB 0.731 32.404 31.700 -0.045 0.000 0.888 18 V N 5.028 124.870 119.914 -0.121 0.000 2.583 18 V HA 0.381 4.500 4.120 -0.000 0.000 0.287 18 V C 0.555 176.558 176.094 -0.152 0.000 1.051 18 V CA 0.378 62.596 62.300 -0.135 0.000 1.010 18 V CB 0.664 32.393 31.823 -0.156 0.000 0.988 18 V HN 0.572 nan 8.190 nan 0.000 0.478 19 M N 6.313 125.823 119.600 -0.151 0.000 2.483 19 M HA 0.391 4.871 4.480 -0.000 0.000 0.251 19 M C -1.436 174.771 176.300 -0.156 0.000 1.157 19 M CA -0.113 55.097 55.300 -0.149 0.000 0.837 19 M CB 0.945 33.479 32.600 -0.109 0.000 2.535 19 M HN 0.466 nan 8.290 nan 0.000 0.374 20 L N 2.788 123.892 121.223 -0.199 0.000 2.305 20 L HA 0.440 4.779 4.340 -0.000 0.000 0.281 20 L C 0.477 177.360 176.870 0.022 0.000 1.085 20 L CA -0.536 54.230 54.840 -0.123 0.000 0.813 20 L CB 0.741 42.661 42.059 -0.232 0.000 1.157 20 L HN 0.414 nan 8.230 nan 0.000 0.436 21 N N 1.827 120.560 118.700 0.056 0.000 2.499 21 N HA 0.274 5.013 4.740 -0.000 0.000 0.281 21 N C -0.977 174.795 175.510 0.436 0.000 1.098 21 N CA -0.241 52.870 53.050 0.102 0.000 0.979 21 N CB 1.785 40.199 38.487 -0.122 0.000 1.121 21 N HN 0.507 nan 8.380 nan 0.000 0.466 22 c N 2.145 121.169 118.600 0.706 0.000 2.446 22 c HA 0.645 5.214 4.570 -0.000 0.000 0.329 22 c C -0.105 174.216 174.090 0.385 0.000 1.166 22 c CA -0.350 56.248 56.329 0.449 0.000 1.341 22 c CB -0.230 42.479 42.510 0.331 0.000 1.970 22 c HN 0.857 nan 8.230 nan 0.000 0.452 23 T N 2.856 117.565 114.554 0.259 0.000 2.924 23 T HA 0.865 5.215 4.350 -0.000 0.000 0.291 23 T C -0.885 173.901 174.700 0.143 0.000 1.045 23 T CA -0.453 61.727 62.100 0.133 0.000 1.015 23 T CB 1.744 70.644 68.868 0.054 0.000 1.103 23 T HN 0.985 nan 8.240 nan 0.000 0.496 24 Y N -1.177 119.133 120.300 0.017 0.000 2.677 24 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 24 Y C -1.195 174.690 175.900 -0.025 0.000 1.154 24 Y CA -1.443 56.650 58.100 -0.013 0.000 1.070 24 Y CB 1.511 39.944 38.460 -0.044 0.000 1.294 24 Y HN 0.679 nan 8.280 nan 0.000 0.475 25 Q N 1.395 121.293 119.800 0.164 0.000 2.290 25 Q HA 0.567 4.906 4.340 -0.000 0.000 0.269 25 Q C -1.534 174.553 176.000 0.145 0.000 1.016 25 Q CA -0.797 55.053 55.803 0.078 0.000 0.754 25 Q CB 2.300 31.043 28.738 0.008 0.000 1.247 25 Q HN 0.720 nan 8.270 nan 0.000 0.451 26 S N 0.958 116.747 115.700 0.149 0.000 2.557 26 S HA 0.366 4.836 4.470 -0.000 0.000 0.291 26 S C 0.552 175.121 174.600 -0.052 0.000 1.116 26 S CA -0.398 57.840 58.200 0.063 0.000 0.992 26 S CB 1.493 64.743 63.200 0.083 0.000 1.028 26 S HN 0.615 nan 8.310 nan 0.000 0.484 27 T N 3.814 118.261 114.554 -0.177 0.000 2.732 27 T HA 0.074 4.424 4.350 -0.000 0.000 0.261 27 T C 0.155 174.595 174.700 -0.434 0.000 1.040 27 T CA 1.429 63.284 62.100 -0.410 0.000 1.145 27 T CB -0.337 68.095 68.868 -0.728 0.000 0.866 27 T HN 0.672 nan 8.240 nan 0.000 0.427 28 Y N 0.600 120.892 120.300 -0.013 0.000 2.480 28 Y HA 0.493 5.043 4.550 -0.000 0.000 0.323 28 Y C 0.990 176.851 175.900 -0.066 0.000 1.267 28 Y CA -1.243 56.845 58.100 -0.020 0.000 1.336 28 Y CB 0.467 38.928 38.460 0.000 0.000 1.361 28 Y HN -0.113 nan 8.280 nan 0.000 0.518 29 S N 3.538 119.298 115.700 0.099 0.000 2.626 29 S HA 0.013 4.483 4.470 -0.000 0.000 0.303 29 S C -2.352 171.988 174.600 -0.433 0.000 1.256 29 S CA -1.052 57.061 58.200 -0.144 0.000 1.069 29 S CB -0.244 62.886 63.200 -0.117 0.000 0.807 29 S HN 0.246 nan 8.310 nan 0.000 0.500 30 P HA 0.372 nan 4.420 nan 0.000 0.286 30 P C -1.197 175.431 177.300 -1.120 0.000 1.269 30 P CA -0.382 62.308 63.100 -0.683 0.000 0.787 30 P CB 0.399 31.742 31.700 -0.595 0.000 0.920 31 F N 2.914 122.653 119.950 -0.352 0.000 2.460 31 F HA 0.442 4.969 4.527 -0.000 0.000 0.341 31 F C 0.057 175.471 175.800 -0.643 0.000 1.130 31 F CA -0.778 56.912 58.000 -0.516 0.000 0.962 31 F CB 1.509 40.373 39.000 -0.228 0.000 1.171 31 F HN 0.009 nan 8.300 nan 0.000 0.436 32 L N 3.523 124.165 121.223 -0.967 0.000 2.341 32 L HA 0.715 5.055 4.340 -0.000 0.000 0.267 32 L C -1.012 175.179 176.870 -1.131 0.000 1.009 32 L CA -0.523 53.764 54.840 -0.922 0.000 0.819 32 L CB 1.788 43.262 42.059 -0.976 0.000 1.323 32 L HN 0.389 nan 8.230 nan 0.000 0.425 33 F N -0.701 119.196 119.950 -0.089 0.000 2.599 33 F HA 0.483 5.010 4.527 -0.001 0.000 0.311 33 F C -1.091 174.836 175.800 0.212 0.000 1.076 33 F CA -0.606 57.496 58.000 0.170 0.000 0.937 33 F CB 1.588 40.679 39.000 0.153 0.000 1.282 33 F HN 0.262 nan 8.300 nan 0.000 0.460 34 W N 1.608 123.215 121.300 0.512 0.000 2.478 34 W HA 0.604 5.263 4.660 -0.001 0.000 0.318 34 W C -1.252 175.485 176.519 0.363 0.000 1.062 34 W CA -0.500 57.088 57.345 0.405 0.000 1.210 34 W CB 1.156 30.735 29.460 0.197 0.000 1.325 34 W HN 0.275 nan 8.180 nan 0.000 0.496 35 Y N 1.971 122.630 120.300 0.598 0.000 2.468 35 Y HA 0.631 5.181 4.550 -0.000 0.000 0.342 35 Y C -0.253 175.862 175.900 0.359 0.000 1.021 35 Y CA -1.255 57.119 58.100 0.457 0.000 1.079 35 Y CB 1.846 40.605 38.460 0.499 0.000 1.226 35 Y HN 0.104 nan 8.280 nan 0.000 0.460 36 V N 3.738 123.812 119.914 0.267 0.000 2.604 36 V HA 0.506 4.626 4.120 -0.000 0.000 0.305 36 V C -1.327 174.747 176.094 -0.034 0.000 1.043 36 V CA -0.476 61.779 62.300 -0.074 0.000 0.888 36 V CB 1.851 33.520 31.823 -0.256 0.000 0.995 36 V HN 0.847 nan 8.190 nan 0.000 0.429 37 Q N 5.321 124.999 119.800 -0.204 0.000 2.339 37 Q HA 0.410 4.749 4.340 -0.000 0.000 0.268 37 Q C -1.141 174.718 176.000 -0.235 0.000 1.027 37 Q CA -0.664 55.080 55.803 -0.098 0.000 0.759 37 Q CB 0.971 29.713 28.738 0.007 0.000 1.244 37 Q HN 0.887 nan 8.270 nan 0.000 0.464 38 H N 2.559 121.572 119.070 -0.096 0.000 2.629 38 H HA 0.056 4.612 4.556 -0.000 0.000 0.357 38 H C 0.215 175.519 175.328 -0.039 0.000 1.121 38 H CA -0.364 55.641 56.048 -0.072 0.000 1.406 38 H CB 1.081 30.819 29.762 -0.040 0.000 1.456 38 H HN 0.536 nan 8.280 nan 0.000 0.579 39 L N 4.373 125.633 121.223 0.062 0.000 2.747 39 L HA -0.242 4.097 4.340 -0.000 0.000 0.286 39 L C 0.430 177.330 176.870 0.050 0.000 1.216 39 L CA 0.108 54.972 54.840 0.041 0.000 0.930 39 L CB -0.628 41.456 42.059 0.041 0.000 1.216 39 L HN 0.757 nan 8.230 nan 0.000 0.486 40 N N 2.734 121.454 118.700 0.033 0.000 2.747 40 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 40 N C -0.359 175.171 175.510 0.033 0.000 1.107 40 N CA 1.265 54.333 53.050 0.029 0.000 0.707 40 N CB -0.910 37.591 38.487 0.024 0.000 1.054 40 N HN 0.824 nan 8.380 nan 0.000 0.555 41 E N -0.707 119.520 120.200 0.044 0.000 2.410 41 E HA 0.715 5.065 4.350 -0.000 0.000 0.269 41 E C -0.445 176.184 176.600 0.049 0.000 0.937 41 E CA -0.840 55.589 56.400 0.049 0.000 0.793 41 E CB 1.492 31.237 29.700 0.074 0.000 1.314 41 E HN 0.226 nan 8.360 nan 0.000 0.447 42 A N 2.112 124.961 122.820 0.048 0.000 2.440 42 A HA 0.375 4.695 4.320 -0.000 0.000 0.251 42 A C -2.256 175.378 177.584 0.083 0.000 1.089 42 A CA -1.031 51.036 52.037 0.051 0.000 0.779 42 A CB -0.423 18.604 19.000 0.045 0.000 1.022 42 A HN 0.227 nan 8.150 nan 0.000 0.492 43 P HA 0.218 nan 4.420 nan 0.000 0.267 43 P C -0.634 176.812 177.300 0.244 0.000 1.200 43 P CA 0.229 63.430 63.100 0.168 0.000 0.772 43 P CB 0.380 32.136 31.700 0.094 0.000 0.855 44 K N 0.930 121.513 120.400 0.305 0.000 2.556 44 K HA 0.540 4.860 4.320 -0.000 0.000 0.274 44 K C -1.392 175.144 176.600 -0.107 0.000 0.966 44 K CA -1.271 55.126 56.287 0.183 0.000 0.865 44 K CB 0.967 33.523 32.500 0.094 0.000 1.444 44 K HN 0.160 nan 8.250 nan 0.000 0.433 45 L N 2.615 123.574 121.223 -0.441 0.000 2.410 45 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 45 L C 0.268 176.987 176.870 -0.252 0.000 1.144 45 L CA -0.203 54.146 54.840 -0.818 0.000 0.863 45 L CB 0.773 42.461 42.059 -0.618 0.000 1.140 45 L HN 0.896 nan 8.230 nan 0.000 0.463 46 L N 5.681 126.831 121.223 -0.122 0.000 2.276 46 L HA 0.429 4.769 4.340 -0.000 0.000 0.194 46 L C -0.274 176.672 176.870 0.126 0.000 1.099 46 L CA 1.011 55.883 54.840 0.053 0.000 0.800 46 L CB 0.075 42.196 42.059 0.103 0.000 0.994 46 L HN 0.690 nan 8.230 nan 0.000 0.475 47 L N -3.178 118.184 121.223 0.231 0.000 2.479 47 L HA 0.586 4.925 4.340 -0.000 0.000 0.255 47 L C -1.074 176.050 176.870 0.424 0.000 1.026 47 L CA -1.087 53.930 54.840 0.295 0.000 0.842 47 L CB 1.447 43.660 42.059 0.258 0.000 1.444 47 L HN -0.124 nan 8.230 nan 0.000 0.409 48 K N -0.380 120.238 120.400 0.362 0.000 2.208 48 K HA 0.548 4.867 4.320 -0.000 0.000 0.247 48 K C 0.575 177.193 176.600 0.030 0.000 0.953 48 K CA -0.098 56.301 56.287 0.186 0.000 0.837 48 K CB 1.871 34.609 32.500 0.397 0.000 1.131 48 K HN 0.793 nan 8.250 nan 0.000 0.431 49 S N 0.956 116.330 115.700 -0.543 0.000 2.603 49 S HA 0.010 4.480 4.470 -0.000 0.000 0.229 49 S C 0.604 175.040 174.600 -0.273 0.000 0.972 49 S CA 0.158 58.044 58.200 -0.523 0.000 0.935 49 S CB -0.405 62.083 63.200 -1.186 0.000 0.769 49 S HN 0.361 nan 8.310 nan 0.000 0.536 50 F N 3.079 123.017 119.950 -0.020 0.000 2.380 50 F HA 0.274 4.801 4.527 0.000 0.000 0.295 50 F C 1.513 177.350 175.800 0.062 0.000 1.292 50 F CA -0.293 57.737 58.000 0.049 0.000 1.248 50 F CB -1.050 37.992 39.000 0.069 0.000 1.338 50 F HN 0.011 nan 8.300 nan 0.000 0.524 51 T N 1.588 116.322 114.554 0.300 0.000 1.015 51 T HA -0.221 4.129 4.350 -0.000 0.000 0.718 51 T C -0.691 174.084 174.700 0.125 0.000 0.983 51 T CA -0.087 62.112 62.100 0.166 0.000 3.802 51 T CB -1.125 67.821 68.868 0.131 0.000 2.145 51 T HN 0.476 nan 8.240 nan 0.000 0.371 52 D N 3.804 124.271 120.400 0.113 0.000 3.304 52 D HA -0.026 4.613 4.640 -0.000 0.000 0.241 52 D C 0.958 177.290 176.300 0.054 0.000 1.310 52 D CA 1.346 55.398 54.000 0.086 0.000 0.884 52 D CB -0.290 40.557 40.800 0.077 0.000 1.167 52 D HN 0.718 nan 8.370 nan 0.000 0.598 53 N N 3.016 121.752 118.700 0.060 0.000 3.527 53 N HA -0.183 4.557 4.740 -0.000 0.000 0.265 53 N C 0.271 175.792 175.510 0.019 0.000 1.041 53 N CA 0.742 53.810 53.050 0.031 0.000 0.677 53 N CB -0.600 37.906 38.487 0.031 0.000 1.202 53 N HN 0.660 nan 8.380 nan 0.000 0.595 54 K N -1.223 119.177 120.400 -0.000 0.000 9.948 54 K HA -0.291 4.028 4.320 -0.000 0.000 0.445 54 K C 0.585 177.202 176.600 0.028 0.000 0.795 54 K CA 1.084 57.349 56.287 -0.036 0.000 1.625 54 K CB -1.136 31.303 32.500 -0.102 0.000 0.736 54 K HN 0.523 nan 8.250 nan 0.000 1.086 55 R N 2.213 122.731 120.500 0.030 0.000 3.136 55 R HA -0.112 4.227 4.340 -0.000 0.000 0.288 55 R C -1.570 174.802 176.300 0.120 0.000 0.985 55 R CA 0.995 57.134 56.100 0.065 0.000 1.183 55 R CB -0.157 30.163 30.300 0.034 0.000 1.167 55 R HN 0.504 nan 8.270 nan 0.000 0.509 56 P HA 0.101 nan 4.420 nan 0.000 0.323 56 P C -1.200 176.175 177.300 0.126 0.000 1.344 56 P CA 0.310 63.507 63.100 0.161 0.000 1.189 56 P CB 0.842 32.718 31.700 0.294 0.000 1.622 57 E N 0.277 120.512 120.200 0.058 0.000 2.644 57 E HA -0.021 4.329 4.350 -0.000 0.000 0.271 57 E C -1.876 174.770 176.600 0.076 0.000 1.143 57 E CA -0.372 56.059 56.400 0.050 0.000 0.570 57 E CB -1.264 28.349 29.700 -0.144 0.000 1.136 57 E HN 0.209 nan 8.360 nan 0.000 0.428 58 H N 3.731 122.785 119.070 -0.026 0.000 2.471 58 H HA 0.304 4.859 4.556 -0.001 0.000 0.234 58 H C -0.921 174.388 175.328 -0.032 0.000 1.388 58 H CA -0.203 55.816 56.048 -0.049 0.000 1.198 58 H CB 0.552 30.289 29.762 -0.042 0.000 1.714 58 H HN 0.499 nan 8.280 nan 0.000 0.536 62 F N 2.798 122.757 119.950 0.015 0.000 2.471 62 F HA 0.514 5.040 4.527 -0.001 0.000 0.353 62 F C 1.189 177.003 175.800 0.023 0.000 1.113 62 F CA 0.414 58.378 58.000 -0.060 0.000 1.262 62 F CB 0.956 39.875 39.000 -0.134 0.000 1.146 62 F HN 0.579 nan 8.300 nan 0.000 0.578 63 H N 0.539 119.652 119.070 0.072 0.000 2.985 63 H HA 0.900 5.455 4.556 -0.000 0.000 0.360 63 H C -1.876 173.408 175.328 -0.072 0.000 1.221 63 H CA -1.555 54.505 56.048 0.021 0.000 1.121 63 H CB 1.522 31.299 29.762 0.025 0.000 1.854 63 H HN 0.721 nan 8.280 nan 0.000 0.551 64 A N 1.287 124.098 122.820 -0.015 0.000 2.517 64 A HA 0.527 4.847 4.320 -0.000 0.000 0.297 64 A C -1.109 176.494 177.584 0.031 0.000 1.050 64 A CA -0.648 51.264 52.037 -0.208 0.000 0.694 64 A CB 1.571 20.151 19.000 -0.699 0.000 1.277 64 A HN 0.734 nan 8.150 nan 0.000 0.400 65 T N 1.874 116.469 114.554 0.067 0.000 2.823 65 T HA 0.527 4.877 4.350 -0.000 0.000 0.279 65 T C -0.453 174.349 174.700 0.171 0.000 0.998 65 T CA -0.385 61.774 62.100 0.098 0.000 0.994 65 T CB 1.310 70.153 68.868 -0.042 0.000 0.960 65 T HN 0.770 nan 8.240 nan 0.000 0.448 66 L N 3.690 125.019 121.223 0.176 0.000 2.278 66 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 66 L C -0.743 176.068 176.870 -0.098 0.000 1.072 66 L CA -0.133 54.787 54.840 0.134 0.000 0.819 66 L CB -0.194 41.817 42.059 -0.080 0.000 1.176 66 L HN 0.666 nan 8.230 nan 0.000 0.435 67 H N 4.345 123.480 119.070 0.109 0.000 2.690 67 H HA 0.285 4.840 4.556 -0.000 0.000 0.280 67 H C 0.583 175.934 175.328 0.038 0.000 1.138 67 H CA -0.294 55.783 56.048 0.050 0.000 1.241 67 H CB 0.899 30.672 29.762 0.018 0.000 1.394 67 H HN 0.624 nan 8.280 nan 0.000 0.489 68 K N 1.227 121.696 120.400 0.115 0.000 2.148 68 K HA -0.147 4.172 4.320 -0.000 0.000 0.204 68 K C 2.063 178.683 176.600 0.034 0.000 1.050 68 K CA 1.389 57.725 56.287 0.081 0.000 0.942 68 K CB 0.194 32.712 32.500 0.030 0.000 0.724 68 K HN 0.549 nan 8.250 nan 0.000 0.446 69 S N 0.606 116.333 115.700 0.044 0.000 2.382 69 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 69 S C 1.866 176.449 174.600 -0.028 0.000 1.027 69 S CA 1.530 59.735 58.200 0.010 0.000 0.991 69 S CB -0.192 63.023 63.200 0.024 0.000 0.823 69 S HN 0.256 nan 8.310 nan 0.000 0.469 70 S N -0.206 115.476 115.700 -0.030 0.000 2.578 70 S HA 0.396 4.865 4.470 -0.000 0.000 0.231 70 S C 0.352 174.858 174.600 -0.156 0.000 0.994 70 S CA 0.072 58.227 58.200 -0.076 0.000 0.956 70 S CB -0.211 62.954 63.200 -0.057 0.000 0.870 70 S HN 0.535 nan 8.310 nan 0.000 0.494 71 S N 0.924 116.491 115.700 -0.221 0.000 3.628 71 S HA -0.131 4.339 4.470 -0.000 0.000 0.373 71 S C 0.001 174.368 174.600 -0.387 0.000 0.968 71 S CA 0.535 58.355 58.200 -0.635 0.000 1.215 71 S CB -2.192 60.342 63.200 -1.111 0.000 0.912 71 S HN 0.668 nan 8.310 nan 0.000 0.495 72 S N 0.621 116.303 115.700 -0.029 0.000 2.537 72 S HA 0.814 5.284 4.470 -0.000 0.000 0.301 72 S C -0.611 174.101 174.600 0.187 0.000 1.092 72 S CA -0.528 57.637 58.200 -0.058 0.000 1.048 72 S CB 1.243 64.241 63.200 -0.337 0.000 1.053 72 S HN 0.452 nan 8.310 nan 0.000 0.501 73 F N 2.793 122.717 119.950 -0.043 0.000 2.766 73 F HA 0.323 4.850 4.527 -0.001 0.000 0.355 73 F C -0.545 175.493 175.800 0.396 0.000 1.434 73 F CA -0.559 57.520 58.000 0.132 0.000 1.139 73 F CB 0.058 39.129 39.000 0.119 0.000 1.816 73 F HN 0.692 nan 8.300 nan 0.000 0.600 74 H N 2.370 121.567 119.070 0.211 0.000 2.767 74 H HA 0.317 4.873 4.556 -0.000 0.000 0.316 74 H C -0.231 175.003 175.328 -0.156 0.000 1.059 74 H CA -0.905 55.221 56.048 0.131 0.000 1.461 74 H CB 1.353 31.165 29.762 0.084 0.000 1.475 74 H HN 0.294 nan 8.280 nan 0.000 0.531 75 L N 3.447 124.510 121.223 -0.267 0.000 2.416 75 L HA 0.116 4.455 4.340 -0.000 0.000 0.272 75 L C -0.379 176.205 176.870 -0.476 0.000 1.161 75 L CA 0.412 54.769 54.840 -0.805 0.000 0.845 75 L CB 0.498 41.547 42.059 -1.684 0.000 1.119 75 L HN 0.705 nan 8.230 nan 0.000 0.464 76 Q N 3.477 122.992 119.800 -0.474 0.000 2.456 76 Q HA 0.620 4.960 4.340 -0.000 0.000 0.284 76 Q C -1.477 174.246 176.000 -0.462 0.000 1.061 76 Q CA -1.149 54.367 55.803 -0.480 0.000 0.799 76 Q CB 2.921 31.261 28.738 -0.663 0.000 1.445 76 Q HN 0.497 nan 8.270 nan 0.000 0.411 77 K N -0.562 119.637 120.400 -0.335 0.000 2.569 77 K HA 0.284 4.604 4.320 -0.000 0.000 0.259 77 K C -0.338 176.172 176.600 -0.150 0.000 0.932 77 K CA -0.171 55.937 56.287 -0.299 0.000 0.833 77 K CB 1.648 33.760 32.500 -0.646 0.000 1.340 77 K HN 0.475 nan 8.250 nan 0.000 0.429 78 S N 0.776 116.438 115.700 -0.063 0.000 2.359 78 S HA -0.070 4.399 4.470 -0.000 0.000 0.224 78 S C 0.287 174.841 174.600 -0.077 0.000 1.035 78 S CA 1.552 59.730 58.200 -0.037 0.000 1.018 78 S CB -0.169 63.022 63.200 -0.016 0.000 0.876 78 S HN 0.552 nan 8.310 nan 0.000 0.448 79 S N -0.082 115.547 115.700 -0.118 0.000 2.775 79 S HA 0.671 5.141 4.470 -0.000 0.000 0.277 79 S C -0.606 173.916 174.600 -0.131 0.000 1.156 79 S CA -0.634 57.505 58.200 -0.102 0.000 1.081 79 S CB 1.108 64.261 63.200 -0.078 0.000 1.054 79 S HN 0.449 nan 8.310 nan 0.000 0.482 80 A N 4.311 127.064 122.820 -0.112 0.000 2.462 80 A HA 0.518 4.838 4.320 -0.000 0.000 0.243 80 A C 0.182 177.730 177.584 -0.060 0.000 1.076 80 A CA 0.039 52.017 52.037 -0.099 0.000 0.773 80 A CB 0.217 19.180 19.000 -0.062 0.000 1.010 80 A HN 0.865 nan 8.150 nan 0.000 0.493 81 Q N 1.205 120.981 119.800 -0.039 0.000 2.377 81 Q HA 0.440 4.780 4.340 -0.000 0.000 0.271 81 Q C 0.469 176.488 176.000 0.031 0.000 1.077 81 Q CA -0.810 54.987 55.803 -0.009 0.000 0.820 81 Q CB 1.787 30.518 28.738 -0.012 0.000 1.347 81 Q HN 0.689 nan 8.270 nan 0.000 0.444 82 L N 0.412 121.651 121.223 0.026 0.000 2.129 82 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 82 L C 2.055 178.971 176.870 0.077 0.000 1.087 82 L CA 1.732 56.596 54.840 0.040 0.000 0.757 82 L CB -0.527 41.544 42.059 0.021 0.000 0.896 82 L HN 0.686 nan 8.230 nan 0.000 0.434 83 S N -1.983 113.772 115.700 0.091 0.000 2.522 83 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 83 S C 1.231 175.987 174.600 0.260 0.000 0.986 83 S CA 0.531 58.816 58.200 0.143 0.000 0.929 83 S CB -0.277 62.982 63.200 0.099 0.000 0.769 83 S HN 0.380 nan 8.310 nan 0.000 0.529 84 D N 2.023 122.563 120.400 0.233 0.000 2.363 84 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 84 D C -0.146 176.320 176.300 0.277 0.000 1.020 84 D CA 0.282 54.488 54.000 0.343 0.000 0.892 84 D CB -0.092 40.911 40.800 0.338 0.000 0.900 84 D HN 0.282 nan 8.370 nan 0.000 0.531 85 S N 0.616 116.416 115.700 0.167 0.000 2.466 85 S HA 0.420 4.890 4.470 -0.000 0.000 0.286 85 S C 0.239 174.813 174.600 -0.043 0.000 1.221 85 S CA -0.248 58.009 58.200 0.095 0.000 1.091 85 S CB 0.535 63.780 63.200 0.074 0.000 0.956 85 S HN 0.337 nan 8.310 nan 0.000 0.501 86 A N 3.200 125.952 122.820 -0.114 0.000 2.540 86 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 86 A C -1.779 175.566 177.584 -0.397 0.000 1.083 86 A CA -0.806 50.966 52.037 -0.442 0.000 0.650 86 A CB 0.537 18.899 19.000 -1.063 0.000 1.292 86 A HN 0.574 nan 8.150 nan 0.000 0.435 87 L N 0.751 121.688 121.223 -0.476 0.000 2.276 87 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 87 L C -1.541 174.984 176.870 -0.575 0.000 1.061 87 L CA -0.022 54.581 54.840 -0.394 0.000 0.807 87 L CB 0.235 42.094 42.059 -0.333 0.000 1.177 87 L HN 0.518 nan 8.230 nan 0.000 0.429 88 Y N 4.814 124.989 120.300 -0.210 0.000 2.328 88 Y HA 0.448 4.998 4.550 -0.001 0.000 0.336 88 Y C -0.952 175.031 175.900 0.137 0.000 0.960 88 Y CA -0.259 57.845 58.100 0.006 0.000 1.134 88 Y CB 1.195 39.666 38.460 0.019 0.000 1.166 88 Y HN 0.446 nan 8.280 nan 0.000 0.464 89 Y N 1.854 122.481 120.300 0.545 0.000 2.331 89 Y HA 0.395 4.945 4.550 -0.001 0.000 0.338 89 Y C 0.084 176.125 175.900 0.235 0.000 0.992 89 Y CA -0.790 57.556 58.100 0.410 0.000 1.121 89 Y CB 1.285 39.979 38.460 0.390 0.000 1.184 89 Y HN 0.594 nan 8.280 nan 0.000 0.469 90 c N 3.845 122.397 118.600 -0.080 0.000 2.452 90 c HA 0.839 5.408 4.570 -0.000 0.000 0.379 90 c C 0.102 174.120 174.090 -0.120 0.000 1.275 90 c CA -0.319 55.654 56.329 -0.593 0.000 2.056 90 c CB -1.373 40.698 42.510 -0.732 0.000 2.506 90 c HN 0.846 nan 8.230 nan 0.000 0.560 91 A N 5.676 128.407 122.820 -0.149 0.000 2.393 91 A HA 0.715 5.035 4.320 -0.000 0.000 0.306 91 A C -1.243 176.278 177.584 -0.104 0.000 1.050 91 A CA -0.516 51.392 52.037 -0.215 0.000 0.724 91 A CB 1.098 19.828 19.000 -0.450 0.000 1.248 91 A HN 0.913 nan 8.150 nan 0.000 0.424 92 L N 2.693 123.844 121.223 -0.121 0.000 2.296 92 L HA 0.787 5.127 4.340 -0.000 0.000 0.286 92 L C -0.864 176.051 176.870 0.075 0.000 1.023 92 L CA -0.437 54.361 54.840 -0.070 0.000 0.812 92 L CB 0.857 42.851 42.059 -0.109 0.000 1.223 92 L HN 0.681 nan 8.230 nan 0.000 0.421 97 A N 0.630 123.137 122.820 -0.522 0.000 2.716 97 A HA 0.347 4.667 4.320 -0.000 0.000 0.252 97 A C 1.123 178.573 177.584 -0.223 0.000 1.144 97 A CA 0.363 52.136 52.037 -0.442 0.000 0.995 97 A CB 0.539 19.148 19.000 -0.652 0.000 1.252 97 A HN 0.505 nan 8.150 nan 0.000 0.593 98 S N 0.718 116.325 115.700 -0.156 0.000 2.317 98 S HA -0.096 4.374 4.470 -0.000 0.000 0.212 98 S C 2.272 176.726 174.600 -0.244 0.000 1.030 98 S CA 1.905 59.984 58.200 -0.201 0.000 0.970 98 S CB -0.212 62.825 63.200 -0.273 0.000 0.928 98 S HN 0.912 nan 8.310 nan 0.000 0.451 99 S N 1.089 116.666 115.700 -0.205 0.000 2.483 99 S HA 0.164 4.634 4.470 -0.000 0.000 0.221 99 S C 0.798 175.385 174.600 -0.020 0.000 1.030 99 S CA -0.022 58.118 58.200 -0.099 0.000 0.925 99 S CB -0.174 63.033 63.200 0.012 0.000 0.795 99 S HN 0.416 nan 8.310 nan 0.000 0.511 100 S N 0.738 116.436 115.700 -0.004 0.000 2.651 100 S HA 0.621 5.091 4.470 -0.000 0.000 0.291 100 S C -0.603 174.016 174.600 0.030 0.000 1.141 100 S CA -0.871 57.348 58.200 0.032 0.000 1.027 100 S CB 0.401 63.628 63.200 0.045 0.000 1.043 100 S HN 0.331 nan 8.310 nan 0.000 0.530 101 F N 3.317 123.232 119.950 -0.058 0.000 2.590 101 F HA 0.121 4.648 4.527 -0.000 0.000 0.389 101 F C 1.123 176.874 175.800 -0.082 0.000 1.049 101 F CA -0.188 57.779 58.000 -0.055 0.000 1.199 101 F CB 0.257 39.240 39.000 -0.028 0.000 1.058 101 F HN 0.775 nan 8.300 nan 0.000 0.556 102 S N 5.778 121.460 115.700 -0.030 0.000 2.998 102 S HA 0.020 4.490 4.470 -0.000 0.000 0.348 102 S C -0.488 174.224 174.600 0.186 0.000 1.210 102 S CA -0.218 57.946 58.200 -0.059 0.000 1.118 102 S CB -0.095 63.130 63.200 0.042 0.000 0.832 102 S HN 0.760 nan 8.310 nan 0.000 0.516 103 K N 2.659 123.072 120.400 0.021 0.000 2.546 103 K HA 0.553 4.873 4.320 -0.000 0.000 0.264 103 K C -1.533 175.135 176.600 0.114 0.000 0.937 103 K CA -1.071 55.290 56.287 0.123 0.000 0.833 103 K CB 1.136 33.682 32.500 0.076 0.000 1.378 103 K HN 0.513 nan 8.250 nan 0.000 0.432 104 L N 2.671 123.957 121.223 0.105 0.000 2.292 104 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 104 L C -0.700 176.053 176.870 -0.195 0.000 1.065 104 L CA -1.168 53.625 54.840 -0.079 0.000 0.806 104 L CB 1.789 43.617 42.059 -0.386 0.000 1.175 104 L HN 0.417 nan 8.230 nan 0.000 0.431 105 V N 3.989 123.782 119.914 -0.202 0.000 2.328 105 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 105 V C -0.102 175.857 176.094 -0.224 0.000 1.021 105 V CA -0.463 61.760 62.300 -0.130 0.000 0.838 105 V CB 0.744 32.537 31.823 -0.049 0.000 0.999 105 V HN 0.352 nan 8.190 nan 0.000 0.447 106 F N 2.720 122.632 119.950 -0.064 0.000 2.375 106 F HA 0.628 5.154 4.527 -0.001 0.000 0.333 106 F C 1.308 177.108 175.800 -0.001 0.000 1.104 106 F CA 0.347 58.298 58.000 -0.083 0.000 1.149 106 F CB 1.027 39.872 39.000 -0.258 0.000 1.190 106 F HN 0.581 nan 8.300 nan 0.000 0.533 107 G N 0.936 109.900 108.800 0.273 0.000 2.553 107 G HA2 0.189 4.148 3.960 -0.000 0.000 0.278 107 G HA3 0.189 4.148 3.960 -0.000 0.000 0.278 107 G C 0.472 175.566 174.900 0.323 0.000 1.349 107 G CA -0.383 44.859 45.100 0.238 0.000 1.037 107 G HN 0.776 nan 8.290 nan 0.000 0.508 108 Q N -1.159 118.789 119.800 0.247 0.000 2.435 108 Q HA 0.308 4.648 4.340 -0.000 0.000 0.207 108 Q C 0.983 177.140 176.000 0.262 0.000 0.956 108 Q CA 0.591 56.532 55.803 0.232 0.000 0.917 108 Q CB -0.136 28.688 28.738 0.143 0.000 0.997 108 Q HN 1.489 nan 8.270 nan 0.000 0.497 109 G N 0.254 109.196 108.800 0.237 0.000 2.777 109 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.686 109 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.686 109 G C -0.701 174.194 174.900 -0.008 0.000 1.177 109 G CA -0.233 44.811 45.100 -0.095 0.000 0.775 109 G HN 0.181 nan 8.290 nan 0.000 0.613 110 T N 1.989 116.565 114.554 0.037 0.000 2.792 110 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 110 T C 0.383 175.124 174.700 0.070 0.000 0.990 110 T CA -0.239 61.912 62.100 0.086 0.000 0.960 110 T CB 1.644 70.606 68.868 0.158 0.000 0.939 110 T HN 0.754 nan 8.240 nan 0.000 0.439 111 S N 2.733 118.456 115.700 0.039 0.000 2.465 111 S HA 0.418 4.888 4.470 -0.000 0.000 0.279 111 S C -0.332 174.313 174.600 0.075 0.000 1.201 111 S CA -0.645 57.576 58.200 0.035 0.000 1.053 111 S CB 0.128 63.334 63.200 0.009 0.000 0.953 111 S HN 0.521 nan 8.310 nan 0.000 0.488 112 L N 4.396 125.696 121.223 0.128 0.000 2.272 112 L HA 0.579 4.918 4.340 -0.000 0.000 0.289 112 L C -0.158 176.765 176.870 0.089 0.000 1.032 112 L CA 0.228 55.140 54.840 0.121 0.000 0.810 112 L CB 1.557 43.733 42.059 0.196 0.000 1.205 112 L HN 0.516 nan 8.230 nan 0.000 0.422 113 S N 4.195 119.930 115.700 0.058 0.000 2.566 113 S HA 0.535 5.005 4.470 -0.000 0.000 0.324 113 S C -1.099 173.525 174.600 0.040 0.000 1.081 113 S CA -0.546 57.682 58.200 0.048 0.000 1.105 113 S CB 1.116 64.339 63.200 0.040 0.000 0.981 113 S HN 0.597 nan 8.310 nan 0.000 0.464 114 V N 7.601 127.540 119.914 0.042 0.000 2.370 114 V HA 0.787 4.907 4.120 -0.000 0.000 0.279 114 V C -0.355 175.748 176.094 0.016 0.000 1.029 114 V CA -0.386 61.930 62.300 0.028 0.000 0.870 114 V CB 1.134 32.977 31.823 0.033 0.000 0.984 114 V HN 0.694 nan 8.190 nan 0.000 0.451 115 V N 5.759 125.676 119.914 0.005 0.000 2.581 115 V HA 0.787 4.906 4.120 -0.000 0.000 0.303 115 V C -2.487 173.595 176.094 -0.019 0.000 1.041 115 V CA -2.450 59.845 62.300 -0.007 0.000 0.907 115 V CB 1.511 33.332 31.823 -0.003 0.000 0.994 115 V HN 0.773 nan 8.190 nan 0.000 0.442 116 P HA 0.069 nan 4.420 nan 0.000 0.268 116 P C -0.540 176.736 177.300 -0.040 0.000 1.205 116 P CA 0.050 63.125 63.100 -0.041 0.000 0.771 116 P CB 0.417 32.081 31.700 -0.059 0.000 0.858 117 N N 3.624 122.304 118.700 -0.033 0.000 2.605 117 N HA 0.055 4.794 4.740 -0.000 0.000 0.258 117 N C -0.219 175.270 175.510 -0.036 0.000 1.156 117 N CA -0.174 52.859 53.050 -0.029 0.000 1.008 117 N CB -0.743 37.730 38.487 -0.022 0.000 1.354 117 N HN 0.189 nan 8.380 nan 0.000 0.509 118 I N 3.292 123.835 120.570 -0.046 0.000 2.576 118 I HA -0.067 4.103 4.170 -0.000 0.000 0.288 118 I C 1.622 177.719 176.117 -0.034 0.000 1.126 118 I CA 0.493 61.760 61.300 -0.055 0.000 1.362 118 I CB 0.238 38.188 38.000 -0.083 0.000 1.419 118 I HN 0.497 nan 8.210 nan 0.000 0.533 119 Q N 4.733 124.515 119.800 -0.030 0.000 2.049 119 Q HA -0.008 4.331 4.340 -0.000 0.000 0.198 119 Q C 0.062 176.054 176.000 -0.013 0.000 0.971 119 Q CA 1.060 56.852 55.803 -0.019 0.000 0.833 119 Q CB 0.234 28.961 28.738 -0.018 0.000 0.896 119 Q HN 0.606 nan 8.270 nan 0.000 0.434 120 N N 1.725 120.415 118.700 -0.016 0.000 2.776 120 N HA 0.283 5.023 4.740 -0.000 0.000 0.245 120 N C -2.667 172.837 175.510 -0.010 0.000 1.121 120 N CA -0.989 52.056 53.050 -0.008 0.000 0.852 120 N CB 1.411 39.895 38.487 -0.006 0.000 1.142 120 N HN 0.059 nan 8.380 nan 0.000 0.514 121 P HA 0.172 nan 4.420 nan 0.000 0.271 121 P C -0.413 176.899 177.300 0.019 0.000 1.220 121 P CA 0.149 63.248 63.100 -0.001 0.000 0.768 121 P CB 0.988 32.700 31.700 0.021 0.000 0.848 122 E N 3.696 123.908 120.200 0.019 0.000 3.303 122 E HA 0.180 4.529 4.350 -0.000 0.000 0.215 122 E C -2.244 174.395 176.600 0.065 0.000 1.181 122 E CA -1.764 54.661 56.400 0.042 0.000 0.998 122 E CB 0.643 30.367 29.700 0.041 0.000 1.312 122 E HN 0.425 nan 8.360 nan 0.000 0.412 123 P HA 0.127 nan 4.420 nan 0.000 0.271 123 P C -0.885 176.506 177.300 0.153 0.000 1.233 123 P CA 0.069 63.284 63.100 0.191 0.000 0.764 123 P CB 1.225 33.087 31.700 0.270 0.000 0.825 124 A N 3.506 126.399 122.820 0.122 0.000 2.515 124 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 124 A C -1.107 176.329 177.584 -0.247 0.000 1.059 124 A CA -0.636 51.315 52.037 -0.144 0.000 0.698 124 A CB 1.693 20.492 19.000 -0.336 0.000 1.289 124 A HN 0.276 nan 8.150 nan 0.000 0.404 125 V N 1.935 121.616 119.914 -0.389 0.000 2.417 125 V HA 0.517 4.636 4.120 -0.000 0.000 0.291 125 V C -1.190 174.670 176.094 -0.389 0.000 1.024 125 V CA -0.281 61.838 62.300 -0.302 0.000 0.861 125 V CB 0.788 32.528 31.823 -0.138 0.000 0.985 125 V HN 0.776 nan 8.190 nan 0.000 0.436 126 Y N 2.672 123.044 120.300 0.120 0.000 2.446 126 Y HA 0.554 5.103 4.550 -0.000 0.000 0.345 126 Y C 0.387 176.354 175.900 0.113 0.000 0.984 126 Y CA -1.093 57.066 58.100 0.099 0.000 1.058 126 Y CB 1.805 40.313 38.460 0.080 0.000 1.220 126 Y HN 0.666 nan 8.280 nan 0.000 0.455 127 Q N 2.702 122.650 119.800 0.246 0.000 2.259 127 Q HA 0.766 5.106 4.340 -0.000 0.000 0.246 127 Q C -1.439 174.638 176.000 0.129 0.000 0.920 127 Q CA -0.646 55.250 55.803 0.156 0.000 0.895 127 Q CB 1.759 30.555 28.738 0.096 0.000 1.220 127 Q HN 0.638 nan 8.270 nan 0.000 0.439 128 L N 0.456 121.733 121.223 0.089 0.000 2.341 128 L HA 0.679 5.018 4.340 -0.000 0.000 0.254 128 L C -0.359 176.523 176.870 0.020 0.000 1.040 128 L CA -1.273 53.601 54.840 0.057 0.000 0.837 128 L CB 2.261 44.362 42.059 0.070 0.000 1.425 128 L HN 0.642 nan 8.230 nan 0.000 0.414 133 P HA -0.057 nan 4.420 nan 0.000 0.219 133 P C 0.900 178.196 177.300 -0.007 0.000 1.150 133 P CA 0.455 63.550 63.100 -0.008 0.000 0.814 133 P CB 0.306 32.001 31.700 -0.008 0.000 0.787 134 R N -0.391 120.103 120.500 -0.010 0.000 2.339 134 R HA 0.206 4.545 4.340 -0.000 0.000 0.199 134 R C 1.007 177.303 176.300 -0.006 0.000 1.018 134 R CA 0.336 56.431 56.100 -0.008 0.000 1.036 134 R CB -0.427 29.866 30.300 -0.012 0.000 0.899 134 R HN 0.148 nan 8.270 nan 0.000 0.473 135 S N -0.334 115.362 115.700 -0.006 0.000 2.600 135 S HA 0.257 4.727 4.470 -0.000 0.000 0.300 135 S C 0.655 175.257 174.600 0.005 0.000 1.087 135 S CA -0.700 57.500 58.200 -0.000 0.000 0.965 135 S CB 2.094 65.291 63.200 -0.005 0.000 1.089 135 S HN -0.004 nan 8.310 nan 0.000 0.496 136 Q N 1.021 120.829 119.800 0.013 0.000 2.089 136 Q HA 0.098 4.437 4.340 -0.000 0.000 0.195 136 Q C 0.042 176.054 176.000 0.019 0.000 0.963 136 Q CA 1.334 57.147 55.803 0.017 0.000 0.834 136 Q CB 0.038 28.790 28.738 0.022 0.000 0.906 136 Q HN 0.660 nan 8.270 nan 0.000 0.452 137 D N -0.649 119.767 120.400 0.026 0.000 2.520 137 D HA 0.021 4.661 4.640 -0.000 0.000 0.223 137 D C -0.151 176.152 176.300 0.005 0.000 1.186 137 D CA 0.030 54.048 54.000 0.029 0.000 0.821 137 D CB 0.654 41.491 40.800 0.061 0.000 1.072 137 D HN -0.069 nan 8.370 nan 0.000 0.518 138 S N 1.931 117.630 115.700 -0.001 0.000 2.507 138 S HA 0.177 4.646 4.470 -0.000 0.000 0.299 138 S C 0.435 174.995 174.600 -0.067 0.000 1.214 138 S CA -0.013 58.172 58.200 -0.024 0.000 1.137 138 S CB -0.348 62.848 63.200 -0.006 0.000 1.009 138 S HN 0.254 nan 8.310 nan 0.000 0.512 139 T N 3.314 117.774 114.554 -0.156 0.000 2.927 139 T HA 0.790 5.140 4.350 -0.000 0.000 0.286 139 T C -0.445 174.167 174.700 -0.146 0.000 1.040 139 T CA -0.994 61.009 62.100 -0.161 0.000 1.010 139 T CB 1.436 70.176 68.868 -0.213 0.000 1.177 139 T HN 0.740 nan 8.240 nan 0.000 0.546 140 L N -0.783 120.411 121.223 -0.049 0.000 2.582 140 L HA 0.723 5.062 4.340 -0.000 0.000 0.257 140 L C -1.797 175.155 176.870 0.137 0.000 0.974 140 L CA -0.797 54.093 54.840 0.083 0.000 0.851 140 L CB 1.856 43.992 42.059 0.128 0.000 1.424 140 L HN 0.979 nan 8.230 nan 0.000 0.412 141 C N 3.376 122.818 119.300 0.237 0.000 2.351 141 C HA 0.729 5.189 4.460 -0.000 0.000 0.326 141 C C -0.388 174.897 174.990 0.492 0.000 1.272 141 C CA -0.659 58.566 59.018 0.345 0.000 1.650 141 C CB 0.946 28.898 27.740 0.354 0.000 2.257 141 C HN 0.602 nan 8.230 nan 0.000 0.505 142 L N 3.860 125.320 121.223 0.395 0.000 2.322 142 L HA 0.739 5.079 4.340 -0.000 0.000 0.281 142 L C -1.140 175.795 176.870 0.108 0.000 1.014 142 L CA -0.245 54.777 54.840 0.303 0.000 0.815 142 L CB 0.930 43.158 42.059 0.282 0.000 1.247 142 L HN 0.595 nan 8.230 nan 0.000 0.421 143 F N 4.491 124.189 119.950 -0.419 0.000 2.427 143 F HA 0.714 5.241 4.527 -0.000 0.000 0.348 143 F C -0.305 175.475 175.800 -0.033 0.000 1.125 143 F CA -0.350 57.270 58.000 -0.634 0.000 0.989 143 F CB 1.245 39.243 39.000 -1.669 0.000 1.165 143 F HN 0.649 nan 8.300 nan 0.000 0.442 144 T N 3.478 118.065 114.554 0.055 0.000 2.864 144 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 144 T C -0.577 174.045 174.700 -0.130 0.000 1.082 144 T CA -0.282 61.787 62.100 -0.052 0.000 1.009 144 T CB 1.041 69.940 68.868 0.051 0.000 1.234 144 T HN 0.579 nan 8.240 nan 0.000 0.526 145 D N 0.400 120.617 120.400 -0.305 0.000 2.983 145 D HA -0.151 4.489 4.640 -0.000 0.000 0.225 145 D C -0.032 176.125 176.300 -0.239 0.000 1.174 145 D CA 1.122 54.970 54.000 -0.254 0.000 0.831 145 D CB -1.643 39.116 40.800 -0.068 0.000 1.104 145 D HN 0.473 nan 8.370 nan 0.000 0.421 146 F N 0.899 120.657 119.950 -0.319 0.000 2.378 146 F HA 0.409 4.936 4.527 -0.000 0.000 0.319 146 F C 1.041 176.747 175.800 -0.156 0.000 1.155 146 F CA -1.421 56.428 58.000 -0.251 0.000 1.157 146 F CB 0.399 39.137 39.000 -0.437 0.000 1.252 146 F HN -0.227 nan 8.300 nan 0.000 0.550 147 D N -0.112 120.341 120.400 0.088 0.000 2.357 147 D HA 0.063 4.703 4.640 -0.000 0.000 0.242 147 D C 0.641 176.985 176.300 0.074 0.000 1.153 147 D CA -0.501 53.513 54.000 0.023 0.000 0.918 147 D CB 1.255 42.081 40.800 0.043 0.000 1.181 147 D HN 0.560 nan 8.370 nan 0.000 0.435 148 S N -0.141 115.565 115.700 0.009 0.000 2.474 148 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 148 S C 1.582 176.228 174.600 0.078 0.000 0.997 148 S CA 0.560 58.776 58.200 0.027 0.000 0.949 148 S CB -0.087 63.106 63.200 -0.012 0.000 0.766 148 S HN 0.452 nan 8.310 nan 0.000 0.517 149 Q N 0.536 120.381 119.800 0.075 0.000 2.378 149 Q HA 0.073 4.413 4.340 -0.000 0.000 0.205 149 Q C 0.693 176.743 176.000 0.083 0.000 0.954 149 Q CA 0.317 56.160 55.803 0.067 0.000 0.901 149 Q CB -0.404 28.363 28.738 0.048 0.000 0.981 149 Q HN 0.686 nan 8.270 nan 0.000 0.483 150 I N -1.428 119.214 120.570 0.120 0.000 2.581 150 I HA 0.244 4.413 4.170 -0.000 0.000 0.288 150 I C 0.063 176.229 176.117 0.082 0.000 1.047 150 I CA -0.785 60.574 61.300 0.098 0.000 1.374 150 I CB 0.522 38.585 38.000 0.106 0.000 1.423 150 I HN -0.271 nan 8.210 nan 0.000 0.549 151 N N 4.364 123.096 118.700 0.053 0.000 2.422 151 N HA 0.267 5.006 4.740 -0.000 0.000 0.264 151 N C -1.109 174.423 175.510 0.036 0.000 1.063 151 N CA -0.320 52.758 53.050 0.047 0.000 0.959 151 N CB 1.260 39.769 38.487 0.037 0.000 1.087 151 N HN 0.558 nan 8.380 nan 0.000 0.483 152 V N 6.027 125.969 119.914 0.047 0.000 2.461 152 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 152 V C -1.728 174.416 176.094 0.083 0.000 1.047 152 V CA -1.357 60.993 62.300 0.082 0.000 0.955 152 V CB 1.050 32.940 31.823 0.111 0.000 0.988 152 V HN 0.634 nan 8.190 nan 0.000 0.471 153 P HA 0.214 nan 4.420 nan 0.000 0.271 153 P C -0.618 176.687 177.300 0.008 0.000 1.233 153 P CA -0.352 62.756 63.100 0.014 0.000 0.789 153 P CB 0.536 32.218 31.700 -0.030 0.000 0.951 154 K N 0.049 120.440 120.400 -0.016 0.000 2.156 154 K HA 0.330 4.650 4.320 -0.000 0.000 0.250 154 K C 0.091 176.648 176.600 -0.072 0.000 0.955 154 K CA -0.546 55.726 56.287 -0.025 0.000 0.855 154 K CB 0.959 33.455 32.500 -0.008 0.000 1.101 154 K HN 0.329 nan 8.250 nan 0.000 0.434 155 T N 1.321 115.816 114.554 -0.099 0.000 2.902 155 T HA 0.078 4.427 4.350 -0.000 0.000 0.301 155 T C 1.062 175.687 174.700 -0.125 0.000 1.012 155 T CA 0.259 62.265 62.100 -0.157 0.000 1.151 155 T CB 0.057 68.784 68.868 -0.235 0.000 0.946 155 T HN 0.425 nan 8.240 nan 0.000 0.542 156 M N 3.345 122.865 119.600 -0.133 0.000 2.428 156 M HA 0.235 4.715 4.480 -0.000 0.000 0.239 156 M C 0.656 176.884 176.300 -0.119 0.000 1.121 156 M CA 0.062 55.298 55.300 -0.106 0.000 1.019 156 M CB 0.133 32.677 32.600 -0.092 0.000 1.485 156 M HN 0.745 nan 8.290 nan 0.000 0.484 157 E N -0.332 119.769 120.200 -0.166 0.000 2.429 157 E HA 0.481 4.831 4.350 -0.000 0.000 0.276 157 E C -0.826 175.630 176.600 -0.240 0.000 0.953 157 E CA -1.049 55.244 56.400 -0.179 0.000 0.787 157 E CB 1.281 30.870 29.700 -0.185 0.000 1.307 157 E HN 0.040 nan 8.360 nan 0.000 0.458 158 S N -0.022 115.560 115.700 -0.197 0.000 2.580 158 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 158 S C 1.184 175.607 174.600 -0.294 0.000 1.329 158 S CA 0.160 58.233 58.200 -0.211 0.000 1.036 158 S CB 0.826 63.961 63.200 -0.108 0.000 0.919 158 S HN 1.424 nan 8.310 nan 0.000 0.515 159 G N 1.670 110.251 108.800 -0.365 0.000 2.363 159 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.238 159 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.238 159 G C 0.202 174.724 174.900 -0.630 0.000 1.062 159 G CA 0.216 45.126 45.100 -0.316 0.000 0.629 159 G HN 1.131 nan 8.290 nan 0.000 0.514 160 T N 1.121 115.178 114.554 -0.829 0.000 2.867 160 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 160 T C -0.743 173.180 174.700 -1.295 0.000 1.000 160 T CA -0.057 61.564 62.100 -0.799 0.000 1.042 160 T CB 1.594 70.198 68.868 -0.440 0.000 0.973 160 T HN 0.345 nan 8.240 nan 0.000 0.465 161 F N 1.316 120.880 119.950 -0.644 0.000 2.561 161 F HA 0.613 5.140 4.527 -0.000 0.000 0.313 161 F C -0.375 174.970 175.800 -0.758 0.000 1.126 161 F CA -1.185 56.342 58.000 -0.788 0.000 0.918 161 F CB 1.354 39.634 39.000 -1.199 0.000 1.199 161 F HN 0.326 nan 8.300 nan 0.000 0.444 162 I N 1.848 122.270 120.570 -0.247 0.000 2.465 162 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 162 I C 0.141 176.276 176.117 0.030 0.000 1.014 162 I CA -0.801 60.436 61.300 -0.106 0.000 1.093 162 I CB 2.341 40.292 38.000 -0.083 0.000 1.267 162 I HN 0.696 nan 8.210 nan 0.000 0.431 163 T N 0.200 114.848 114.554 0.157 0.000 2.816 163 T HA 0.289 4.639 4.350 -0.000 0.000 0.282 163 T C -0.148 174.662 174.700 0.183 0.000 0.993 163 T CA -0.821 61.399 62.100 0.199 0.000 0.994 163 T CB 0.947 69.980 68.868 0.275 0.000 1.025 163 T HN 0.333 nan 8.240 nan 0.000 0.529 164 D N 1.070 121.564 120.400 0.156 0.000 2.304 164 D HA 0.228 4.868 4.640 -0.000 0.000 0.247 164 D C 0.318 176.717 176.300 0.165 0.000 1.089 164 D CA -0.417 53.669 54.000 0.144 0.000 0.910 164 D CB 0.900 41.766 40.800 0.110 0.000 1.199 164 D HN 0.713 nan 8.370 nan 0.000 0.426 165 K N -0.560 119.948 120.400 0.179 0.000 2.485 165 K HA 0.234 4.554 4.320 -0.000 0.000 0.277 165 K C -0.014 176.659 176.600 0.120 0.000 0.990 165 K CA -0.208 56.198 56.287 0.198 0.000 0.994 165 K CB 0.055 32.717 32.500 0.269 0.000 0.906 165 K HN 0.392 nan 8.250 nan 0.000 0.488 166 T N -1.483 113.122 114.554 0.086 0.000 2.916 166 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 166 T C -0.417 174.272 174.700 -0.018 0.000 1.055 166 T CA -1.124 61.001 62.100 0.041 0.000 1.009 166 T CB 1.501 70.400 68.868 0.052 0.000 1.118 166 T HN 0.332 nan 8.240 nan 0.000 0.497 167 V N 2.630 122.530 119.914 -0.023 0.000 2.427 167 V HA 0.541 4.660 4.120 -0.000 0.000 0.286 167 V C -0.361 175.707 176.094 -0.042 0.000 1.034 167 V CA -0.978 61.289 62.300 -0.056 0.000 0.893 167 V CB 1.287 33.084 31.823 -0.043 0.000 0.982 167 V HN 0.818 nan 8.190 nan 0.000 0.452 168 L N 4.095 125.281 121.223 -0.063 0.000 2.341 168 L HA 0.687 5.026 4.340 -0.000 0.000 0.278 168 L C -1.163 175.679 176.870 -0.047 0.000 1.005 168 L CA -0.048 54.765 54.840 -0.045 0.000 0.818 168 L CB 1.660 43.690 42.059 -0.048 0.000 1.259 168 L HN 0.802 nan 8.230 nan 0.000 0.418 169 D N 5.208 125.590 120.400 -0.031 0.000 2.420 169 D HA 0.300 4.940 4.640 -0.000 0.000 0.255 169 D C -0.544 175.741 176.300 -0.024 0.000 1.185 169 D CA -0.185 53.798 54.000 -0.029 0.000 0.904 169 D CB 0.704 41.491 40.800 -0.021 0.000 1.102 169 D HN 0.470 nan 8.370 nan 0.000 0.534 170 M N 4.280 123.864 119.600 -0.027 0.000 2.264 170 M HA 0.123 4.603 4.480 -0.000 0.000 0.340 170 M C 1.386 177.674 176.300 -0.020 0.000 1.420 170 M CA -0.501 54.786 55.300 -0.022 0.000 1.254 170 M CB 0.979 33.565 32.600 -0.023 0.000 1.575 170 M HN 0.075 nan 8.290 nan 0.000 0.452 171 K N 1.716 122.106 120.400 -0.017 0.000 2.103 171 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 171 K C 1.790 178.382 176.600 -0.014 0.000 1.048 171 K CA 1.411 57.689 56.287 -0.015 0.000 0.930 171 K CB -0.439 32.054 32.500 -0.013 0.000 0.716 171 K HN 0.766 nan 8.250 nan 0.000 0.444 172 A N 0.073 122.885 122.820 -0.014 0.000 2.216 172 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 172 A C 1.561 179.137 177.584 -0.014 0.000 1.160 172 A CA 1.085 53.114 52.037 -0.013 0.000 0.725 172 A CB -0.195 18.798 19.000 -0.013 0.000 0.784 172 A HN 0.278 nan 8.150 nan 0.000 0.472 173 M N -1.090 118.500 119.600 -0.016 0.000 2.821 173 M HA 0.124 4.604 4.480 -0.000 0.000 0.432 173 M C -0.773 175.516 176.300 -0.018 0.000 1.291 173 M CA -0.105 55.186 55.300 -0.016 0.000 0.838 173 M CB 0.869 33.459 32.600 -0.016 0.000 1.505 173 M HN 0.149 nan 8.290 nan 0.000 0.523 174 D N 0.956 121.344 120.400 -0.019 0.000 2.792 174 D HA -0.152 4.487 4.640 -0.000 0.000 0.231 174 D C -0.088 176.197 176.300 -0.026 0.000 1.160 174 D CA 1.022 55.010 54.000 -0.021 0.000 0.697 174 D CB -0.755 40.033 40.800 -0.019 0.000 1.070 174 D HN 0.298 nan 8.370 nan 0.000 0.426 175 S N -0.157 115.526 115.700 -0.029 0.000 2.461 175 S HA 0.368 4.838 4.470 -0.000 0.000 0.322 175 S C -0.089 174.484 174.600 -0.045 0.000 1.063 175 S CA -0.639 57.539 58.200 -0.036 0.000 1.120 175 S CB 0.794 63.974 63.200 -0.032 0.000 0.968 175 S HN 0.043 nan 8.310 nan 0.000 0.467 176 K N 2.641 123.007 120.400 -0.056 0.000 2.185 176 K HA 0.560 4.879 4.320 -0.000 0.000 0.269 176 K C -0.701 175.834 176.600 -0.107 0.000 0.987 176 K CA -0.474 55.770 56.287 -0.072 0.000 0.865 176 K CB 1.672 34.133 32.500 -0.065 0.000 1.090 176 K HN 0.414 nan 8.250 nan 0.000 0.450 177 S N 1.891 117.514 115.700 -0.129 0.000 2.513 177 S HA 0.406 4.876 4.470 -0.000 0.000 0.299 177 S C -0.793 173.644 174.600 -0.273 0.000 1.087 177 S CA -1.044 57.038 58.200 -0.196 0.000 1.012 177 S CB 1.098 64.210 63.200 -0.146 0.000 1.044 177 S HN 0.482 nan 8.310 nan 0.000 0.485 178 N N 0.982 119.383 118.700 -0.500 0.000 2.456 178 N HA 0.690 5.429 4.740 -0.000 0.000 0.296 178 N C -0.210 174.857 175.510 -0.738 0.000 1.102 178 N CA -0.309 52.339 53.050 -0.671 0.000 0.924 178 N CB 1.963 39.846 38.487 -1.006 0.000 1.186 178 N HN 0.785 nan 8.380 nan 0.000 0.492 179 G N -0.865 107.764 108.800 -0.285 0.000 2.696 179 G HA2 0.737 4.696 3.960 -0.000 0.000 0.295 179 G HA3 0.737 4.696 3.960 -0.000 0.000 0.295 179 G C -1.758 173.266 174.900 0.207 0.000 1.398 179 G CA -0.512 44.588 45.100 -0.001 0.000 0.920 179 G HN 0.637 nan 8.290 nan 0.000 0.492 180 A N 0.181 123.146 122.820 0.241 0.000 2.515 180 A HA 0.827 5.146 4.320 -0.000 0.000 0.298 180 A C -1.536 176.281 177.584 0.389 0.000 1.059 180 A CA -0.521 51.705 52.037 0.315 0.000 0.698 180 A CB 1.576 20.808 19.000 0.387 0.000 1.289 180 A HN 0.696 nan 8.150 nan 0.000 0.404 181 I N 1.160 122.004 120.570 0.457 0.000 2.436 181 I HA 0.645 4.815 4.170 -0.000 0.000 0.289 181 I C 0.337 176.774 176.117 0.533 0.000 1.010 181 I CA 0.058 61.666 61.300 0.514 0.000 1.098 181 I CB 2.068 40.331 38.000 0.439 0.000 1.266 181 I HN 0.824 nan 8.210 nan 0.000 0.434 182 A N 5.942 129.060 122.820 0.497 0.000 2.365 182 A HA 0.913 5.233 4.320 -0.000 0.000 0.318 182 A C -1.471 176.308 177.584 0.325 0.000 1.091 182 A CA -0.478 51.658 52.037 0.166 0.000 0.763 182 A CB 0.885 19.735 19.000 -0.250 0.000 1.248 182 A HN 0.810 nan 8.150 nan 0.000 0.442 183 W N 0.835 122.222 121.300 0.144 0.000 3.039 183 W HA 0.853 5.513 4.660 -0.000 0.000 0.354 183 W C -0.462 176.204 176.519 0.245 0.000 1.206 183 W CA -0.432 56.999 57.345 0.143 0.000 1.134 183 W CB 0.906 30.451 29.460 0.142 0.000 1.493 183 W HN 1.148 nan 8.180 nan 0.000 0.591 184 S N -0.733 115.301 115.700 0.557 0.000 2.636 184 S HA 0.343 4.813 4.470 -0.000 0.000 0.266 184 S C -1.058 173.946 174.600 0.672 0.000 1.147 184 S CA -0.706 57.812 58.200 0.529 0.000 0.815 184 S CB 0.817 64.343 63.200 0.543 0.000 1.119 184 S HN 0.632 nan 8.310 nan 0.000 0.470 185 N N 0.949 119.877 118.700 0.380 0.000 2.170 185 N HA 0.099 4.839 4.740 -0.000 0.000 0.222 185 N C -0.533 175.000 175.510 0.038 0.000 1.218 185 N CA -0.115 53.114 53.050 0.300 0.000 0.889 185 N CB 0.841 39.458 38.487 0.216 0.000 1.083 185 N HN 0.597 nan 8.380 nan 0.000 0.520 186 Q N 2.065 121.696 119.800 -0.282 0.000 2.361 186 Q HA 0.137 4.477 4.340 -0.000 0.000 0.250 186 Q C -0.457 174.951 176.000 -0.986 0.000 1.023 186 Q CA -0.061 55.422 55.803 -0.532 0.000 0.915 186 Q CB 0.501 28.942 28.738 -0.496 0.000 1.238 186 Q HN 0.027 nan 8.270 nan 0.000 0.451 187 T N 2.722 117.025 114.554 -0.417 0.000 2.898 187 T HA -0.102 4.248 4.350 -0.000 0.000 0.331 187 T C 0.921 175.433 174.700 -0.313 0.000 1.085 187 T CA 0.810 62.769 62.100 -0.235 0.000 1.129 187 T CB 0.335 69.162 68.868 -0.068 0.000 1.054 187 T HN 1.033 nan 8.240 nan 0.000 0.540 188 S N 0.408 116.137 115.700 0.049 0.000 3.467 188 S HA -0.243 4.227 4.470 -0.000 0.000 0.248 188 S C 0.608 175.427 174.600 0.365 0.000 1.578 188 S CA 1.380 59.667 58.200 0.145 0.000 3.513 188 S CB -1.567 61.641 63.200 0.013 0.000 0.732 188 S HN 0.919 nan 8.310 nan 0.000 0.470 189 F N -0.656 119.286 119.950 -0.013 0.000 2.183 189 F HA -0.078 4.448 4.527 -0.000 0.000 0.318 189 F C 0.819 176.605 175.800 -0.025 0.000 0.610 189 F CA 0.839 58.826 58.000 -0.022 0.000 0.912 189 F CB -1.453 37.547 39.000 -0.001 0.000 4.135 189 F HN 0.667 nan 8.300 nan 0.000 0.137 190 T N -3.071 111.628 114.554 0.243 0.000 2.676 190 T HA 0.415 4.764 4.350 -0.000 0.000 0.294 190 T C -0.618 174.144 174.700 0.103 0.000 1.647 190 T CA -0.079 62.090 62.100 0.115 0.000 0.992 190 T CB 1.306 70.200 68.868 0.042 0.000 1.951 190 T HN 0.860 nan 8.240 nan 0.000 0.446 191 C N -0.557 118.780 119.300 0.062 0.000 3.897 191 C HA 0.134 4.594 4.460 -0.000 0.000 0.522 191 C C 2.120 177.146 174.990 0.059 0.000 1.127 191 C CA 0.219 59.283 59.018 0.078 0.000 2.479 191 C CB -0.292 27.508 27.740 0.100 0.000 3.370 191 C HN 0.804 nan 8.230 nan 0.000 0.424 192 Q N 1.569 121.383 119.800 0.024 0.000 2.014 192 Q HA -0.196 4.143 4.340 -0.000 0.000 0.207 192 Q C 1.257 177.234 176.000 -0.039 0.000 0.993 192 Q CA 2.044 57.839 55.803 -0.012 0.000 0.850 192 Q CB -0.764 27.963 28.738 -0.017 0.000 0.916 192 Q HN 0.641 nan 8.270 nan 0.000 0.417 193 D N 0.293 120.666 120.400 -0.045 0.000 2.221 193 D HA -0.122 4.517 4.640 -0.000 0.000 0.204 193 D C 1.887 178.113 176.300 -0.124 0.000 0.982 193 D CA 0.449 54.404 54.000 -0.074 0.000 0.857 193 D CB -0.232 40.531 40.800 -0.063 0.000 0.934 193 D HN 0.159 nan 8.370 nan 0.000 0.475 194 I N -0.379 120.086 120.570 -0.175 0.000 2.315 194 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 194 I C 1.076 176.921 176.117 -0.455 0.000 1.117 194 I CA 1.019 62.111 61.300 -0.346 0.000 1.404 194 I CB -0.164 37.563 38.000 -0.456 0.000 1.071 194 I HN -0.158 nan 8.210 nan 0.000 0.419 195 F N 1.775 121.591 119.950 -0.223 0.000 2.701 195 F HA 0.175 4.702 4.527 -0.000 0.000 0.295 195 F C 0.978 176.581 175.800 -0.329 0.000 1.165 195 F CA -0.492 57.308 58.000 -0.332 0.000 1.399 195 F CB -0.555 38.043 39.000 -0.671 0.000 0.996 195 F HN -0.011 nan 8.300 nan 0.000 0.513 196 K N 1.183 121.519 120.400 -0.107 0.000 2.098 196 K HA 0.410 4.730 4.320 -0.000 0.000 0.261 196 K C -0.289 176.270 176.600 -0.068 0.000 0.987 196 K CA -0.533 55.696 56.287 -0.096 0.000 0.916 196 K CB 1.216 33.664 32.500 -0.087 0.000 1.039 196 K HN 0.270 nan 8.250 nan 0.000 0.455 197 E N 0.003 120.171 120.200 -0.052 0.000 7.248 197 E HA -0.158 4.191 4.350 -0.000 0.000 0.196 197 E C -1.493 175.097 176.600 -0.018 0.000 0.968 197 E CA 0.350 56.730 56.400 -0.033 0.000 1.630 197 E CB -1.500 28.178 29.700 -0.036 0.000 0.910 197 E HN 0.826 nan 8.360 nan 0.000 0.277 198 T N 0.000 114.552 114.554 -0.003 0.000 3.816 198 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 198 T CA 0.000 62.107 62.100 0.011 0.000 1.349 198 T CB 0.000 68.882 68.868 0.023 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658