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 3pro_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANIVGGIEYS INNASLcSVG FSVTRGATKG FVTAGHcGTV NATARIGGAV DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV DATA SEQUENCE cRSGRTTGYQ cGTITAKNVT ANYAEGAVRG LTQGNAcMGR GDSGGSWITS DATA SEQUENCE AGQAQGVASG GNVQSNGNNc GIPASQRSSL FERLQPILSQ YGLSLVTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 N N 1.487 120.163 118.700 -0.040 0.000 2.419 2 N HA 0.366 5.106 4.740 -0.000 0.000 0.264 2 N C -0.667 174.798 175.510 -0.076 0.000 1.031 2 N CA -0.269 52.747 53.050 -0.056 0.000 0.951 2 N CB 0.993 39.438 38.487 -0.070 0.000 1.101 2 N HN 0.508 nan 8.380 nan 0.000 0.488 3 I N 3.248 123.776 120.570 -0.070 0.000 2.363 3 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 3 I C 0.267 176.312 176.117 -0.119 0.000 1.075 3 I CA -0.305 60.931 61.300 -0.106 0.000 1.333 3 I CB 0.005 37.981 38.000 -0.041 0.000 1.415 3 I HN 0.032 nan 8.210 nan 0.000 0.502 4 V N 4.965 124.782 119.914 -0.162 0.000 2.760 4 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 4 V C 0.650 176.637 176.094 -0.179 0.000 1.077 4 V CA -0.942 61.274 62.300 -0.141 0.000 0.910 4 V CB 2.121 33.867 31.823 -0.127 0.000 1.008 4 V HN 0.887 nan 8.190 nan 0.000 0.424 5 G N 1.651 110.353 108.800 -0.163 0.000 2.380 5 G HA2 0.449 4.409 3.960 -0.000 0.000 0.242 5 G HA3 0.449 4.409 3.960 -0.000 0.000 0.242 5 G C 1.109 175.895 174.900 -0.190 0.000 1.298 5 G CA 0.831 45.772 45.100 -0.264 0.000 0.878 5 G HN 1.975 nan 8.290 nan 0.000 0.542 6 G N 1.281 109.960 108.800 -0.202 0.000 2.217 6 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 6 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 6 G C 0.684 175.533 174.900 -0.085 0.000 0.990 6 G CA 0.419 45.447 45.100 -0.121 0.000 0.627 6 G HN 1.611 nan 8.290 nan 0.000 0.522 7 I N -0.577 119.931 120.570 -0.103 0.000 2.764 7 I HA 0.705 4.875 4.170 -0.000 0.000 0.294 7 I C 0.492 176.587 176.117 -0.035 0.000 1.045 7 I CA -0.781 60.477 61.300 -0.071 0.000 1.340 7 I CB 1.002 38.950 38.000 -0.087 0.000 1.436 7 I HN 0.208 nan 8.210 nan 0.000 0.567 8 E N 3.837 124.027 120.200 -0.017 0.000 2.366 8 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 8 E C -1.657 174.992 176.600 0.082 0.000 1.051 8 E CA -0.445 55.955 56.400 -0.001 0.000 0.884 8 E CB 0.844 30.529 29.700 -0.026 0.000 1.006 8 E HN 0.654 nan 8.360 nan 0.000 0.417 9 Y N 0.211 120.490 120.300 -0.036 0.000 2.571 9 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 9 Y C -1.166 174.766 175.900 0.054 0.000 1.076 9 Y CA -1.072 57.034 58.100 0.010 0.000 1.029 9 Y CB 0.958 39.437 38.460 0.031 0.000 1.308 9 Y HN 0.412 nan 8.280 nan 0.000 0.461 10 S N 2.048 117.824 115.700 0.126 0.000 2.621 10 S HA 0.831 5.300 4.470 -0.000 0.000 0.302 10 S C -1.179 173.514 174.600 0.154 0.000 1.093 10 S CA -0.679 57.533 58.200 0.020 0.000 1.017 10 S CB 1.681 64.899 63.200 0.031 0.000 1.077 10 S HN 0.590 nan 8.310 nan 0.000 0.517 11 I N 2.336 122.945 120.570 0.064 0.000 2.382 11 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 11 I C -0.129 176.005 176.117 0.029 0.000 1.002 11 I CA -0.251 61.114 61.300 0.108 0.000 1.135 11 I CB 0.978 38.990 38.000 0.020 0.000 1.288 11 I HN 0.706 nan 8.210 nan 0.000 0.448 12 N N 5.065 123.792 118.700 0.045 0.000 2.708 12 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 12 N C 0.082 175.597 175.510 0.009 0.000 1.097 12 N CA 0.856 53.914 53.050 0.013 0.000 0.710 12 N CB -1.045 37.430 38.487 -0.020 0.000 1.032 12 N HN 0.770 nan 8.380 nan 0.000 0.551 13 N N -3.166 115.547 118.700 0.021 0.000 2.708 13 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 13 N C 0.776 176.284 175.510 -0.004 0.000 1.123 13 N CA 1.287 54.344 53.050 0.011 0.000 0.739 13 N CB -1.102 37.391 38.487 0.010 0.000 1.113 13 N HN 0.731 nan 8.380 nan 0.000 0.561 14 A N -1.375 121.437 122.820 -0.013 0.000 1.975 14 A HA 0.342 4.662 4.320 -0.000 0.000 0.197 14 A C 0.879 178.443 177.584 -0.035 0.000 1.537 14 A CA 1.224 53.246 52.037 -0.023 0.000 0.972 14 A CB 0.350 19.334 19.000 -0.027 0.000 1.019 14 A HN 0.429 nan 8.150 nan 0.000 0.488 15 S N -0.951 114.719 115.700 -0.049 0.000 2.634 15 S HA 0.830 5.300 4.470 -0.000 0.000 0.296 15 S C -0.903 173.633 174.600 -0.107 0.000 1.104 15 S CA -0.696 57.463 58.200 -0.069 0.000 0.920 15 S CB 1.287 64.442 63.200 -0.073 0.000 1.111 15 S HN 0.269 nan 8.310 nan 0.000 0.493 16 L N 0.343 121.489 121.223 -0.127 0.000 2.342 16 L HA 0.793 5.133 4.340 -0.000 0.000 0.271 16 L C -0.651 176.062 176.870 -0.262 0.000 1.008 16 L CA -0.629 54.094 54.840 -0.196 0.000 0.818 16 L CB 1.816 43.800 42.059 -0.124 0.000 1.296 16 L HN 0.798 nan 8.230 nan 0.000 0.427 17 c N -0.181 118.137 118.600 -0.471 0.000 3.340 17 c HA 0.665 5.235 4.570 -0.000 0.000 0.333 17 c C -0.330 173.556 174.090 -0.340 0.000 1.464 17 c CA -0.464 55.613 56.329 -0.419 0.000 1.337 17 c CB 2.712 44.921 42.510 -0.502 0.000 1.740 17 c HN 0.833 nan 8.230 nan 0.000 0.450 18 S N 0.218 115.889 115.700 -0.049 0.000 2.532 18 S HA 0.612 5.082 4.470 -0.000 0.000 0.301 18 S C -0.655 174.061 174.600 0.194 0.000 1.083 18 S CA -0.437 57.800 58.200 0.061 0.000 1.025 18 S CB 1.573 64.767 63.200 -0.010 0.000 1.056 18 S HN 0.513 nan 8.310 nan 0.000 0.494 19 V N 2.905 122.813 119.914 -0.010 0.000 2.740 19 V HA 0.259 4.379 4.120 -0.000 0.000 0.303 19 V C 1.432 177.361 176.094 -0.274 0.000 1.054 19 V CA 0.705 62.773 62.300 -0.386 0.000 1.106 19 V CB 0.991 32.366 31.823 -0.746 0.000 0.957 19 V HN 1.117 nan 8.190 nan 0.000 0.486 20 G N 3.587 112.269 108.800 -0.196 0.000 2.655 20 G HA2 0.184 4.144 3.960 -0.000 0.000 0.217 20 G HA3 0.184 4.144 3.960 -0.000 0.000 0.217 20 G C -0.269 174.176 174.900 -0.759 0.000 1.279 20 G CA 0.303 45.200 45.100 -0.339 0.000 0.870 20 G HN 0.468 nan 8.290 nan 0.000 0.560 21 F N -0.352 119.650 119.950 0.088 0.000 2.608 21 F HA 0.509 5.036 4.527 -0.000 0.000 0.309 21 F C -0.052 175.804 175.800 0.093 0.000 1.103 21 F CA -0.940 57.098 58.000 0.064 0.000 0.954 21 F CB 2.091 41.132 39.000 0.067 0.000 1.267 21 F HN -0.065 nan 8.300 nan 0.000 0.444 22 S N 1.860 117.707 115.700 0.244 0.000 2.549 22 S HA 0.607 5.077 4.470 -0.000 0.000 0.283 22 S C -0.289 174.407 174.600 0.160 0.000 1.320 22 S CA -0.519 57.786 58.200 0.175 0.000 1.058 22 S CB 0.750 64.008 63.200 0.098 0.000 0.882 22 S HN 0.582 nan 8.310 nan 0.000 0.498 23 V N 0.487 120.479 119.914 0.130 0.000 3.182 23 V HA 0.986 5.106 4.120 -0.000 0.000 0.308 23 V C -0.420 175.687 176.094 0.022 0.000 1.240 23 V CA -0.954 61.378 62.300 0.054 0.000 1.063 23 V CB 1.805 33.638 31.823 0.016 0.000 1.076 23 V HN 0.866 nan 8.190 nan 0.000 0.446 24 T N -0.866 113.666 114.554 -0.037 0.000 2.864 24 T HA 0.767 5.117 4.350 -0.000 0.000 0.299 24 T C -0.778 173.853 174.700 -0.116 0.000 1.166 24 T CA -0.735 61.341 62.100 -0.042 0.000 1.007 24 T CB 2.285 71.144 68.868 -0.015 0.000 1.219 24 T HN 1.166 nan 8.240 nan 0.000 0.506 25 R N 0.753 121.196 120.500 -0.095 0.000 2.721 25 R HA 0.517 4.857 4.340 -0.000 0.000 0.272 25 R C 0.834 177.114 176.300 -0.033 0.000 1.721 25 R CA 0.597 56.627 56.100 -0.116 0.000 1.325 25 R CB 0.143 30.322 30.300 -0.201 0.000 1.271 25 R HN 1.447 nan 8.270 nan 0.000 0.556 26 G N 2.008 110.792 108.800 -0.027 0.000 2.536 26 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.280 26 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.280 26 G C 0.552 175.453 174.900 0.003 0.000 1.152 26 G CA 0.209 45.305 45.100 -0.007 0.000 0.970 26 G HN 0.705 nan 8.290 nan 0.000 0.549 27 A N -0.387 122.441 122.820 0.014 0.000 2.251 27 A HA 0.552 4.871 4.320 -0.000 0.000 0.209 27 A C 1.254 178.856 177.584 0.031 0.000 1.187 27 A CA 1.827 53.874 52.037 0.018 0.000 0.823 27 A CB -0.193 18.816 19.000 0.016 0.000 0.846 27 A HN 1.195 nan 8.150 nan 0.000 0.486 28 T N 1.889 116.471 114.554 0.046 0.000 2.794 28 T HA 0.308 4.658 4.350 -0.000 0.000 0.296 28 T C 0.007 174.763 174.700 0.093 0.000 0.949 28 T CA 0.027 62.177 62.100 0.083 0.000 1.101 28 T CB 0.802 69.758 68.868 0.147 0.000 0.905 28 T HN 0.339 nan 8.240 nan 0.000 0.516 29 K N 1.611 122.066 120.400 0.091 0.000 2.098 29 K HA 0.718 5.038 4.320 -0.000 0.000 0.261 29 K C 0.469 177.158 176.600 0.149 0.000 0.987 29 K CA -0.729 55.614 56.287 0.092 0.000 0.916 29 K CB 1.552 34.088 32.500 0.060 0.000 1.039 29 K HN 0.786 nan 8.250 nan 0.000 0.455 30 G N 0.984 109.881 108.800 0.163 0.000 2.489 30 G HA2 0.557 4.517 3.960 -0.000 0.000 0.305 30 G HA3 0.557 4.517 3.960 -0.000 0.000 0.305 30 G C -1.971 173.061 174.900 0.221 0.000 1.311 30 G CA -0.875 44.335 45.100 0.183 0.000 0.813 30 G HN 0.499 nan 8.290 nan 0.000 0.480 31 F N -0.708 119.287 119.950 0.075 0.000 2.619 31 F HA 0.762 5.289 4.527 -0.000 0.000 0.308 31 F C -0.334 175.493 175.800 0.044 0.000 1.097 31 F CA -1.516 56.495 58.000 0.018 0.000 0.953 31 F CB 1.193 40.134 39.000 -0.099 0.000 1.287 31 F HN 0.725 nan 8.300 nan 0.000 0.446 32 V N 0.009 120.148 119.914 0.374 0.000 2.863 32 V HA 0.931 5.051 4.120 -0.000 0.000 0.307 32 V C -0.212 176.094 176.094 0.353 0.000 1.061 32 V CA 0.272 62.757 62.300 0.307 0.000 1.024 32 V CB 1.024 33.036 31.823 0.315 0.000 1.049 32 V HN 1.290 nan 8.190 nan 0.000 0.471 33 T N 1.053 115.769 114.554 0.270 0.000 2.653 33 T HA 0.682 5.032 4.350 -0.000 0.000 0.306 33 T C -0.598 174.239 174.700 0.228 0.000 1.426 33 T CA 0.014 62.279 62.100 0.275 0.000 1.008 33 T CB 1.232 70.326 68.868 0.377 0.000 1.692 33 T HN 1.689 nan 8.240 nan 0.000 0.483 34 A N 0.134 123.048 122.820 0.157 0.000 2.354 34 A HA 0.595 4.915 4.320 -0.000 0.000 0.269 34 A C 1.535 179.135 177.584 0.028 0.000 1.109 34 A CA 0.373 52.430 52.037 0.033 0.000 0.800 34 A CB 0.056 18.906 19.000 -0.249 0.000 1.045 34 A HN 1.118 nan 8.150 nan 0.000 0.489 35 G N 0.447 109.299 108.800 0.087 0.000 2.432 35 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 35 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 35 G C 1.209 176.062 174.900 -0.079 0.000 1.135 35 G CA 1.193 46.380 45.100 0.144 0.000 0.767 35 G HN 1.049 nan 8.290 nan 0.000 0.550 36 H N -0.962 117.818 119.070 -0.483 0.000 2.546 36 H HA 0.039 4.594 4.556 -0.000 0.000 0.277 36 H C 1.896 176.998 175.328 -0.376 0.000 1.004 36 H CA 0.887 56.412 56.048 -0.871 0.000 1.231 36 H CB -0.663 28.146 29.762 -1.588 0.000 1.382 36 H HN 0.278 nan 8.280 nan 0.000 0.580 37 c N 1.136 119.491 118.600 -0.409 0.000 2.446 37 c HA 0.299 4.869 4.570 -0.000 0.000 0.279 37 c C 1.600 175.520 174.090 -0.283 0.000 1.366 37 c CA 0.800 57.011 56.329 -0.196 0.000 1.763 37 c CB -0.684 41.873 42.510 0.078 0.000 1.929 37 c HN 0.845 nan 8.230 nan 0.000 0.509 38 G N -0.693 107.789 108.800 -0.529 0.000 2.579 38 G HA2 0.499 4.459 3.960 -0.000 0.000 0.292 38 G HA3 0.499 4.459 3.960 -0.000 0.000 0.292 38 G C -0.793 173.662 174.900 -0.742 0.000 1.484 38 G CA 0.026 44.499 45.100 -1.045 0.000 0.813 38 G HN 0.169 nan 8.290 nan 0.000 0.515 39 T N -1.552 112.706 114.554 -0.494 0.000 2.902 39 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 39 T C 0.586 175.182 174.700 -0.172 0.000 0.992 39 T CA -0.651 61.321 62.100 -0.214 0.000 1.015 39 T CB 1.632 70.430 68.868 -0.115 0.000 1.044 39 T HN 0.763 nan 8.240 nan 0.000 0.520 40 V N 3.479 123.367 119.914 -0.043 0.000 2.720 40 V HA 0.020 4.140 4.120 -0.000 0.000 0.307 40 V C 1.030 177.107 176.094 -0.028 0.000 1.071 40 V CA 0.536 62.830 62.300 -0.011 0.000 1.199 40 V CB -0.714 31.104 31.823 -0.009 0.000 0.900 40 V HN 1.090 nan 8.190 nan 0.000 0.494 41 N N 0.068 118.760 118.700 -0.014 0.000 2.980 41 N HA -0.170 4.570 4.740 -0.000 0.000 0.219 41 N C 0.442 175.950 175.510 -0.002 0.000 0.883 41 N CA 1.249 54.286 53.050 -0.022 0.000 1.018 41 N CB -1.107 37.361 38.487 -0.031 0.000 1.041 41 N HN 1.030 nan 8.380 nan 0.000 0.592 42 A N 0.770 123.582 122.820 -0.012 0.000 2.483 42 A HA 0.410 4.730 4.320 -0.000 0.000 0.238 42 A C 0.585 178.241 177.584 0.120 0.000 1.070 42 A CA 0.789 52.807 52.037 -0.031 0.000 0.770 42 A CB 0.244 19.081 19.000 -0.272 0.000 1.008 42 A HN 0.166 nan 8.150 nan 0.000 0.497 43 T N 2.004 116.612 114.554 0.090 0.000 2.743 43 T HA 0.528 4.878 4.350 -0.000 0.000 0.293 43 T C 0.288 175.103 174.700 0.190 0.000 0.945 43 T CA 0.408 62.574 62.100 0.111 0.000 1.030 43 T CB 1.014 69.916 68.868 0.057 0.000 0.912 43 T HN 0.986 nan 8.240 nan 0.000 0.483 44 A N 4.705 127.645 122.820 0.200 0.000 2.301 44 A HA 0.753 5.073 4.320 -0.000 0.000 0.312 44 A C 0.179 177.881 177.584 0.196 0.000 1.182 44 A CA -0.744 51.463 52.037 0.284 0.000 0.826 44 A CB 0.621 19.720 19.000 0.165 0.000 1.134 44 A HN 0.834 nan 8.150 nan 0.000 0.501 45 R N 1.111 121.754 120.500 0.239 0.000 2.744 45 R HA 0.686 5.025 4.340 -0.000 0.000 0.279 45 R C -1.532 174.866 176.300 0.163 0.000 0.977 45 R CA -0.519 55.672 56.100 0.151 0.000 0.906 45 R CB 2.250 32.612 30.300 0.103 0.000 1.197 45 R HN 0.677 nan 8.270 nan 0.000 0.463 46 I N 0.770 121.401 120.570 0.102 0.000 2.499 46 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 46 I C 0.734 176.876 176.117 0.041 0.000 1.048 46 I CA -0.290 61.055 61.300 0.075 0.000 1.062 46 I CB 2.200 40.228 38.000 0.047 0.000 1.238 46 I HN 0.959 nan 8.210 nan 0.000 0.426 47 G N 4.010 112.828 108.800 0.030 0.000 2.203 47 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.263 47 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.263 47 G C 1.000 175.912 174.900 0.019 0.000 1.012 47 G CA 0.587 45.697 45.100 0.017 0.000 0.749 47 G HN 1.585 nan 8.290 nan 0.000 0.512 48 G N -2.031 106.786 108.800 0.028 0.000 2.217 48 G HA2 0.200 4.160 3.960 -0.000 0.000 0.246 48 G HA3 0.200 4.160 3.960 -0.000 0.000 0.246 48 G C 0.718 175.635 174.900 0.028 0.000 0.990 48 G CA 1.215 46.330 45.100 0.026 0.000 0.627 48 G HN 2.311 nan 8.290 nan 0.000 0.522 49 A N 0.181 123.019 122.820 0.030 0.000 2.306 49 A HA 0.772 5.092 4.320 -0.000 0.000 0.314 49 A C 0.490 178.096 177.584 0.037 0.000 1.164 49 A CA -0.038 52.015 52.037 0.027 0.000 0.822 49 A CB 1.513 20.524 19.000 0.019 0.000 1.130 49 A HN 1.120 nan 8.150 nan 0.000 0.496 50 V N 3.136 123.068 119.914 0.031 0.000 2.529 50 V HA 0.119 4.239 4.120 -0.000 0.000 0.292 50 V C 1.375 177.486 176.094 0.028 0.000 1.028 50 V CA 0.945 63.266 62.300 0.034 0.000 1.074 50 V CB 0.873 32.708 31.823 0.021 0.000 0.958 50 V HN 0.977 nan 8.190 nan 0.000 0.481 51 V N 2.174 122.109 119.914 0.037 0.000 3.570 51 V HA 0.785 4.905 4.120 -0.000 0.000 0.257 51 V C 0.726 176.813 176.094 -0.011 0.000 1.272 51 V CA 0.953 63.269 62.300 0.027 0.000 1.079 51 V CB 0.076 31.936 31.823 0.062 0.000 0.829 51 V HN 1.040 nan 8.190 nan 0.000 0.454 52 G N 0.270 109.048 108.800 -0.036 0.000 2.325 52 G HA2 0.519 4.478 3.960 -0.000 0.000 0.295 52 G HA3 0.519 4.478 3.960 -0.000 0.000 0.295 52 G C -0.810 174.014 174.900 -0.125 0.000 1.274 52 G CA 0.215 45.247 45.100 -0.113 0.000 0.857 52 G HN 0.870 nan 8.290 nan 0.000 0.499 53 T N -2.232 112.194 114.554 -0.213 0.000 2.903 53 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 53 T C -0.947 173.575 174.700 -0.297 0.000 1.093 53 T CA -0.674 61.339 62.100 -0.146 0.000 1.002 53 T CB 1.771 70.579 68.868 -0.100 0.000 1.127 53 T HN 0.514 nan 8.240 nan 0.000 0.488 54 F N 1.846 121.606 119.950 -0.317 0.000 2.557 54 F HA 0.452 4.979 4.527 -0.000 0.000 0.384 54 F C 1.571 177.085 175.800 -0.476 0.000 1.057 54 F CA -0.187 57.576 58.000 -0.395 0.000 1.169 54 F CB 0.395 39.255 39.000 -0.232 0.000 1.070 54 F HN 0.931 nan 8.300 nan 0.000 0.554 55 A N 3.391 125.778 122.820 -0.722 0.000 1.984 55 A HA 0.611 4.931 4.320 -0.000 0.000 0.214 55 A C 0.847 178.134 177.584 -0.494 0.000 1.173 55 A CA 0.982 52.557 52.037 -0.770 0.000 0.673 55 A CB -0.094 17.997 19.000 -1.516 0.000 0.830 55 A HN 0.792 nan 8.150 nan 0.000 0.453 56 A N -0.956 121.559 122.820 -0.510 0.000 2.605 56 A HA 0.705 5.025 4.320 -0.000 0.000 0.294 56 A C -0.880 176.669 177.584 -0.059 0.000 1.062 56 A CA -0.396 51.510 52.037 -0.217 0.000 0.682 56 A CB 1.013 19.845 19.000 -0.280 0.000 1.278 56 A HN 0.990 nan 8.150 nan 0.000 0.410 57 R N -1.073 119.517 120.500 0.151 0.000 2.690 57 R HA 0.766 5.106 4.340 -0.000 0.000 0.269 57 R C -2.187 174.293 176.300 0.301 0.000 1.037 57 R CA -0.682 55.576 56.100 0.263 0.000 0.877 57 R CB 1.159 31.599 30.300 0.234 0.000 1.255 57 R HN 0.911 nan 8.270 nan 0.000 0.467 58 V N 1.865 121.978 119.914 0.332 0.000 2.567 58 V HA 0.757 4.877 4.120 -0.000 0.000 0.298 58 V C -1.633 174.682 176.094 0.367 0.000 1.047 58 V CA -0.452 62.021 62.300 0.290 0.000 0.880 58 V CB 1.377 33.349 31.823 0.247 0.000 1.009 58 V HN 0.763 nan 8.190 nan 0.000 0.429 59 F N 7.586 127.618 119.950 0.137 0.000 2.656 59 F HA 0.715 5.242 4.527 -0.000 0.000 0.326 59 F C -2.582 173.283 175.800 0.108 0.000 1.109 59 F CA -0.832 57.252 58.000 0.140 0.000 1.086 59 F CB 1.778 40.873 39.000 0.159 0.000 1.324 59 F HN 0.467 nan 8.300 nan 0.000 0.511 60 P HA 0.619 nan 4.420 nan 0.000 0.337 60 P C 0.635 177.848 177.300 -0.144 0.000 1.340 60 P CA 1.029 63.717 63.100 -0.687 0.000 0.764 60 P CB 0.544 31.842 31.700 -0.671 0.000 1.718 61 G N -0.571 108.181 108.800 -0.080 0.000 4.526 61 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 61 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 61 G C 0.304 175.237 174.900 0.055 0.000 1.428 61 G CA 0.506 45.600 45.100 -0.009 0.000 0.928 61 G HN 0.705 nan 8.290 nan 0.000 0.639 62 N N 0.137 118.909 118.700 0.120 0.000 3.002 62 N HA 0.593 5.333 4.740 -0.000 0.000 0.331 62 N C -1.564 174.144 175.510 0.331 0.000 1.384 62 N CA -0.298 52.860 53.050 0.179 0.000 0.780 62 N CB 1.510 40.091 38.487 0.156 0.000 1.492 62 N HN 0.228 nan 8.380 nan 0.000 0.608 63 D N 0.254 120.865 120.400 0.352 0.000 2.668 63 D HA 0.184 4.824 4.640 -0.000 0.000 0.247 63 D C -1.547 174.943 176.300 0.316 0.000 1.268 63 D CA -0.339 53.929 54.000 0.447 0.000 0.842 63 D CB 0.219 41.321 40.800 0.504 0.000 1.399 63 D HN 0.584 nan 8.370 nan 0.000 0.530 64 R N 0.419 121.110 120.500 0.319 0.000 2.774 64 R HA 0.975 5.315 4.340 -0.000 0.000 0.272 64 R C -1.456 175.059 176.300 0.359 0.000 1.000 64 R CA -1.142 55.151 56.100 0.322 0.000 0.906 64 R CB 1.788 32.287 30.300 0.331 0.000 1.227 64 R HN 0.079 nan 8.270 nan 0.000 0.468 65 A N 1.330 124.355 122.820 0.343 0.000 2.586 65 A HA 0.656 4.975 4.320 -0.000 0.000 0.291 65 A C -2.225 175.466 177.584 0.178 0.000 1.062 65 A CA -0.732 51.461 52.037 0.260 0.000 0.666 65 A CB 1.592 20.774 19.000 0.304 0.000 1.281 65 A HN 0.858 nan 8.150 nan 0.000 0.421 66 W N 0.657 121.768 121.300 -0.315 0.000 3.256 66 W HA 0.663 5.323 4.660 -0.000 0.000 0.324 66 W C -2.402 173.710 176.519 -0.678 0.000 1.196 66 W CA -0.983 56.095 57.345 -0.446 0.000 1.206 66 W CB 0.787 30.049 29.460 -0.330 0.000 1.385 66 W HN 0.586 nan 8.180 nan 0.000 0.522 67 V N 3.075 122.411 119.914 -0.964 0.000 2.398 67 V HA 0.246 4.366 4.120 -0.000 0.000 0.286 67 V C 0.354 175.910 176.094 -0.897 0.000 1.026 67 V CA -0.411 61.132 62.300 -1.263 0.000 0.868 67 V CB 1.250 31.958 31.823 -1.859 0.000 0.982 67 V HN 0.582 nan 8.190 nan 0.000 0.443 68 S N 5.730 120.874 115.700 -0.927 0.000 2.489 68 S HA 0.640 5.110 4.470 -0.000 0.000 0.277 68 S C -0.411 174.003 174.600 -0.310 0.000 1.230 68 S CA -0.456 57.399 58.200 -0.576 0.000 1.053 68 S CB -0.012 62.812 63.200 -0.627 0.000 0.955 68 S HN 0.500 nan 8.310 nan 0.000 0.488 69 L N 3.611 124.752 121.223 -0.136 0.000 2.358 69 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 69 L C 1.002 177.850 176.870 -0.037 0.000 1.032 69 L CA -1.057 53.736 54.840 -0.077 0.000 0.805 69 L CB 1.403 43.457 42.059 -0.007 0.000 1.253 69 L HN 0.640 nan 8.230 nan 0.000 0.452 70 T N -2.789 111.749 114.554 -0.027 0.000 2.868 70 T HA 0.067 4.417 4.350 -0.000 0.000 0.292 70 T C 1.214 175.914 174.700 -0.000 0.000 1.028 70 T CA -0.172 61.920 62.100 -0.015 0.000 1.059 70 T CB 1.152 70.013 68.868 -0.012 0.000 0.991 70 T HN 0.741 nan 8.240 nan 0.000 0.531 71 S N 1.302 117.003 115.700 0.002 0.000 2.440 71 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 71 S C 2.273 176.877 174.600 0.005 0.000 1.010 71 S CA 0.586 58.790 58.200 0.006 0.000 0.972 71 S CB -1.025 62.178 63.200 0.005 0.000 0.774 71 S HN 1.044 nan 8.310 nan 0.000 0.501 72 A N 1.036 123.857 122.820 0.003 0.000 2.067 72 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 72 A C 1.318 178.903 177.584 0.003 0.000 1.158 72 A CA 0.504 52.542 52.037 0.002 0.000 0.661 72 A CB -0.323 18.677 19.000 0.001 0.000 0.801 72 A HN 0.502 nan 8.150 nan 0.000 0.452 73 Q N 0.445 120.249 119.800 0.007 0.000 2.421 73 Q HA 0.264 4.604 4.340 -0.000 0.000 0.255 73 Q C -0.690 175.314 176.000 0.007 0.000 1.013 73 Q CA 0.585 56.394 55.803 0.011 0.000 0.895 73 Q CB 0.199 28.952 28.738 0.025 0.000 1.271 73 Q HN 0.222 nan 8.270 nan 0.000 0.460 74 T N 2.573 117.127 114.554 -0.001 0.000 2.791 74 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 74 T C 0.188 174.881 174.700 -0.012 0.000 0.999 74 T CA -0.579 61.516 62.100 -0.009 0.000 0.952 74 T CB 0.398 69.253 68.868 -0.021 0.000 0.938 74 T HN 0.257 nan 8.240 nan 0.000 0.444 75 L N 4.324 125.546 121.223 -0.002 0.000 2.331 75 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 75 L C -0.302 176.556 176.870 -0.021 0.000 1.106 75 L CA -0.631 54.210 54.840 0.002 0.000 0.824 75 L CB 0.581 42.655 42.059 0.026 0.000 1.142 75 L HN 0.388 nan 8.230 nan 0.000 0.443 76 L N 5.143 126.344 121.223 -0.037 0.000 2.386 76 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 76 L C -2.103 174.746 176.870 -0.036 0.000 0.993 76 L CA -1.590 53.209 54.840 -0.068 0.000 0.819 76 L CB 2.749 44.725 42.059 -0.139 0.000 1.294 76 L HN 0.386 nan 8.230 nan 0.000 0.414 77 P HA 0.206 nan 4.420 nan 0.000 0.220 77 P C -0.919 176.408 177.300 0.045 0.000 1.806 77 P CA -0.079 63.040 63.100 0.032 0.000 0.976 77 P CB -0.094 31.624 31.700 0.031 0.000 1.952 78 R N -0.351 120.163 120.500 0.024 0.000 2.836 78 R HA 0.743 5.083 4.340 -0.000 0.000 0.269 78 R C -1.137 175.209 176.300 0.077 0.000 1.010 78 R CA -1.188 54.938 56.100 0.043 0.000 0.930 78 R CB 2.174 32.358 30.300 -0.194 0.000 1.218 78 R HN -0.130 nan 8.270 nan 0.000 0.473 79 V N 1.209 121.206 119.914 0.138 0.000 2.577 79 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 79 V C -0.208 175.955 176.094 0.115 0.000 1.042 79 V CA -0.958 61.399 62.300 0.095 0.000 0.872 79 V CB 1.764 33.679 31.823 0.154 0.000 0.998 79 V HN 0.970 nan 8.190 nan 0.000 0.423 80 A N 3.759 126.612 122.820 0.055 0.000 2.511 80 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 80 A C 0.360 177.960 177.584 0.027 0.000 1.069 80 A CA 0.181 52.249 52.037 0.053 0.000 0.763 80 A CB -0.109 18.898 19.000 0.013 0.000 1.001 80 A HN 0.984 nan 8.150 nan 0.000 0.498 81 N N 2.136 120.785 118.700 -0.085 0.000 2.710 81 N HA 0.432 5.172 4.740 -0.000 0.000 0.244 81 N C 0.482 175.875 175.510 -0.195 0.000 1.321 81 N CA 0.281 53.127 53.050 -0.340 0.000 0.758 81 N CB 0.166 38.167 38.487 -0.810 0.000 1.284 81 N HN 1.362 nan 8.380 nan 0.000 0.530 82 G N 1.353 110.108 108.800 -0.076 0.000 2.556 82 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.283 82 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.283 82 G C 0.597 175.478 174.900 -0.031 0.000 1.177 82 G CA 0.334 45.406 45.100 -0.048 0.000 0.978 82 G HN 0.471 nan 8.290 nan 0.000 0.554 83 S N -0.127 115.553 115.700 -0.033 0.000 2.561 83 S HA 0.381 4.851 4.470 -0.000 0.000 0.225 83 S C 1.400 176.007 174.600 0.012 0.000 0.977 83 S CA 1.529 59.724 58.200 -0.008 0.000 0.926 83 S CB -0.416 62.775 63.200 -0.015 0.000 0.769 83 S HN 1.068 nan 8.310 nan 0.000 0.533 84 S N -0.608 115.071 115.700 -0.035 0.000 2.694 84 S HA 0.878 5.347 4.470 -0.000 0.000 0.286 84 S C -0.973 173.653 174.600 0.043 0.000 1.080 84 S CA -0.597 57.563 58.200 -0.067 0.000 0.953 84 S CB 0.609 63.657 63.200 -0.254 0.000 1.313 84 S HN 0.454 nan 8.310 nan 0.000 0.555 85 F N -1.371 118.499 119.950 -0.132 0.000 2.807 85 F HA 0.703 5.229 4.527 -0.000 0.000 0.316 85 F C -1.740 173.992 175.800 -0.113 0.000 1.162 85 F CA -1.216 56.709 58.000 -0.125 0.000 0.910 85 F CB 0.747 39.706 39.000 -0.069 0.000 1.314 85 F HN 0.241 nan 8.300 nan 0.000 0.454 86 V N 1.274 121.268 119.914 0.134 0.000 2.398 86 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 86 V C -0.174 176.082 176.094 0.271 0.000 1.026 86 V CA -0.535 61.821 62.300 0.093 0.000 0.868 86 V CB 1.582 33.473 31.823 0.113 0.000 0.982 86 V HN 0.906 nan 8.190 nan 0.000 0.443 87 T N 4.445 119.135 114.554 0.227 0.000 2.832 87 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 87 T C 0.079 174.870 174.700 0.153 0.000 0.968 87 T CA -0.135 62.107 62.100 0.237 0.000 1.107 87 T CB 1.076 70.062 68.868 0.197 0.000 0.916 87 T HN 0.390 nan 8.240 nan 0.000 0.517 88 V N 6.231 126.231 119.914 0.143 0.000 2.439 88 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 88 V C 1.397 177.524 176.094 0.054 0.000 1.040 88 V CA 0.086 62.449 62.300 0.105 0.000 1.002 88 V CB 0.477 32.373 31.823 0.121 0.000 1.000 88 V HN 0.819 nan 8.190 nan 0.000 0.477 89 R N 3.358 123.877 120.500 0.032 0.000 2.307 89 R HA 0.434 4.774 4.340 -0.000 0.000 0.200 89 R C 0.775 177.070 176.300 -0.008 0.000 0.893 89 R CA 0.600 56.710 56.100 0.017 0.000 1.042 89 R CB 1.137 31.451 30.300 0.023 0.000 1.059 89 R HN 0.802 nan 8.270 nan 0.000 0.530 90 G N 0.088 108.869 108.800 -0.032 0.000 2.341 90 G HA2 0.086 4.046 3.960 -0.000 0.000 0.299 90 G HA3 0.086 4.046 3.960 -0.000 0.000 0.299 90 G C -0.933 173.910 174.900 -0.094 0.000 1.274 90 G CA -0.184 44.884 45.100 -0.052 0.000 0.853 90 G HN -0.009 nan 8.290 nan 0.000 0.493 91 S N -0.948 114.700 115.700 -0.085 0.000 2.835 91 S HA 0.377 4.847 4.470 -0.000 0.000 0.248 91 S C 0.065 174.636 174.600 -0.048 0.000 1.070 91 S CA 0.052 58.189 58.200 -0.104 0.000 1.090 91 S CB 0.483 63.609 63.200 -0.124 0.000 0.978 91 S HN 0.665 nan 8.310 nan 0.000 0.510 92 T N 3.183 117.721 114.554 -0.025 0.000 2.769 92 T HA 0.133 4.483 4.350 -0.000 0.000 0.293 92 T C 0.041 174.751 174.700 0.017 0.000 0.931 92 T CA 0.157 62.256 62.100 -0.002 0.000 1.139 92 T CB 0.436 69.306 68.868 0.004 0.000 0.881 92 T HN 0.592 nan 8.240 nan 0.000 0.532 93 E N 2.498 122.715 120.200 0.028 0.000 2.366 93 E HA 0.374 4.724 4.350 -0.000 0.000 0.266 93 E C 0.020 176.657 176.600 0.062 0.000 1.015 93 E CA -0.685 55.749 56.400 0.058 0.000 0.906 93 E CB 0.448 30.182 29.700 0.058 0.000 0.979 93 E HN 0.709 nan 8.360 nan 0.000 0.443 94 A N 3.603 126.476 122.820 0.088 0.000 2.322 94 A HA 0.592 4.912 4.320 -0.000 0.000 0.269 94 A C 0.007 177.638 177.584 0.079 0.000 1.094 94 A CA 0.003 52.089 52.037 0.083 0.000 0.807 94 A CB 0.996 20.057 19.000 0.102 0.000 1.047 94 A HN 0.793 nan 8.150 nan 0.000 0.487 95 A N 0.946 123.802 122.820 0.060 0.000 2.296 95 A HA 0.521 4.841 4.320 -0.000 0.000 0.264 95 A C 0.326 177.941 177.584 0.052 0.000 1.097 95 A CA -0.358 51.707 52.037 0.046 0.000 0.811 95 A CB -0.060 18.960 19.000 0.033 0.000 1.072 95 A HN 1.112 nan 8.150 nan 0.000 0.495 96 V N 0.871 120.806 119.914 0.035 0.000 2.599 96 V HA 0.405 4.525 4.120 -0.000 0.000 0.300 96 V C 1.568 177.686 176.094 0.040 0.000 1.034 96 V CA 1.884 64.204 62.300 0.033 0.000 1.115 96 V CB 0.148 31.978 31.823 0.012 0.000 0.934 96 V HN 1.918 nan 8.190 nan 0.000 0.485 97 G N 3.538 112.369 108.800 0.051 0.000 2.194 97 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.236 97 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.236 97 G C 0.393 175.329 174.900 0.060 0.000 0.987 97 G CA 0.134 45.264 45.100 0.050 0.000 0.635 97 G HN 1.471 nan 8.290 nan 0.000 0.520 98 A N 0.418 123.281 122.820 0.072 0.000 2.371 98 A HA 0.859 5.179 4.320 -0.000 0.000 0.257 98 A C 0.943 178.583 177.584 0.093 0.000 1.089 98 A CA 0.968 53.051 52.037 0.076 0.000 0.794 98 A CB 0.569 19.617 19.000 0.081 0.000 1.029 98 A HN 2.077 nan 8.150 nan 0.000 0.488 99 A N 0.857 123.724 122.820 0.079 0.000 2.407 99 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 99 A C 0.021 177.662 177.584 0.095 0.000 1.082 99 A CA 0.085 52.170 52.037 0.079 0.000 0.785 99 A CB 0.311 19.346 19.000 0.058 0.000 1.020 99 A HN 2.075 nan 8.150 nan 0.000 0.489 100 V N 1.765 121.736 119.914 0.096 0.000 3.204 100 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 100 V C -0.824 175.249 176.094 -0.035 0.000 1.328 100 V CA -0.511 61.847 62.300 0.097 0.000 1.035 100 V CB 1.785 33.755 31.823 0.246 0.000 1.095 100 V HN 1.263 nan 8.190 nan 0.000 0.442 101 c N 3.402 121.896 118.600 -0.176 0.000 2.973 101 c HA 0.983 5.553 4.570 -0.000 0.000 0.329 101 c C -0.417 173.226 174.090 -0.745 0.000 1.327 101 c CA -0.868 55.143 56.329 -0.530 0.000 1.632 101 c CB 2.066 44.100 42.510 -0.792 0.000 2.098 101 c HN 1.107 nan 8.230 nan 0.000 0.469 102 R N 0.137 120.030 120.500 -1.012 0.000 2.774 102 R HA 0.830 5.170 4.340 -0.000 0.000 0.272 102 R C -1.213 174.691 176.300 -0.661 0.000 1.000 102 R CA -0.254 55.227 56.100 -1.031 0.000 0.906 102 R CB 1.557 30.776 30.300 -1.802 0.000 1.227 102 R HN 0.587 nan 8.270 nan 0.000 0.468 103 S N -0.086 115.379 115.700 -0.392 0.000 2.538 103 S HA 0.873 5.343 4.470 -0.000 0.000 0.288 103 S C -0.988 173.529 174.600 -0.139 0.000 1.108 103 S CA -0.188 57.918 58.200 -0.157 0.000 0.971 103 S CB 1.662 64.864 63.200 0.003 0.000 1.041 103 S HN 0.975 nan 8.310 nan 0.000 0.483 104 G N 2.381 111.130 108.800 -0.085 0.000 2.646 104 G HA2 0.431 4.391 3.960 -0.000 0.000 0.291 104 G HA3 0.431 4.391 3.960 -0.000 0.000 0.291 104 G C -0.115 174.762 174.900 -0.040 0.000 1.445 104 G CA -0.808 44.255 45.100 -0.062 0.000 0.814 104 G HN 0.709 nan 8.290 nan 0.000 0.495 105 R N -0.873 119.605 120.500 -0.036 0.000 2.285 105 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 105 R C 1.372 177.658 176.300 -0.024 0.000 1.068 105 R CA 2.165 58.247 56.100 -0.030 0.000 1.004 105 R CB -0.658 29.620 30.300 -0.036 0.000 0.873 105 R HN 0.357 nan 8.270 nan 0.000 0.467 106 T N -0.439 114.101 114.554 -0.023 0.000 2.990 106 T HA -0.024 4.326 4.350 -0.000 0.000 0.237 106 T C 1.473 176.164 174.700 -0.014 0.000 1.009 106 T CA 1.344 63.434 62.100 -0.016 0.000 1.195 106 T CB -0.027 68.834 68.868 -0.012 0.000 0.885 106 T HN 0.549 nan 8.240 nan 0.000 0.424 107 T N -0.564 113.978 114.554 -0.019 0.000 3.107 107 T HA 0.494 4.844 4.350 -0.000 0.000 0.249 107 T C 1.390 176.077 174.700 -0.022 0.000 1.096 107 T CA 0.580 62.668 62.100 -0.021 0.000 1.012 107 T CB -0.284 68.567 68.868 -0.029 0.000 0.977 107 T HN 0.606 nan 8.240 nan 0.000 0.527 108 G N 1.443 110.232 108.800 -0.018 0.000 2.547 108 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.271 108 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.271 108 G C -0.527 174.382 174.900 0.016 0.000 1.209 108 G CA -0.062 45.044 45.100 0.009 0.000 0.959 108 G HN 0.655 nan 8.290 nan 0.000 0.563 109 Y N 3.051 123.298 120.300 -0.089 0.000 2.383 109 Y HA 0.611 5.161 4.550 -0.000 0.000 0.344 109 Y C 0.295 176.127 175.900 -0.114 0.000 0.986 109 Y CA -0.221 57.812 58.100 -0.112 0.000 1.175 109 Y CB 0.819 39.229 38.460 -0.084 0.000 1.152 109 Y HN 0.499 nan 8.280 nan 0.000 0.511 110 Q N 5.079 124.623 119.800 -0.428 0.000 2.372 110 Q HA 0.507 4.847 4.340 -0.000 0.000 0.273 110 Q C -1.153 174.571 176.000 -0.459 0.000 1.078 110 Q CA -0.588 55.023 55.803 -0.321 0.000 0.806 110 Q CB 2.296 30.894 28.738 -0.233 0.000 1.332 110 Q HN 0.715 nan 8.270 nan 0.000 0.435 111 c N -0.062 118.382 118.600 -0.260 0.000 2.719 111 c HA 1.038 5.608 4.570 -0.000 0.000 0.327 111 c C 0.832 174.871 174.090 -0.084 0.000 1.238 111 c CA -0.144 56.061 56.329 -0.207 0.000 1.727 111 c CB 1.725 44.166 42.510 -0.114 0.000 2.256 111 c HN 1.054 nan 8.230 nan 0.000 0.489 112 G N 0.458 109.244 108.800 -0.023 0.000 2.485 112 G HA2 0.662 4.622 3.960 -0.000 0.000 0.182 112 G HA3 0.662 4.622 3.960 -0.000 0.000 0.182 112 G C -0.889 174.067 174.900 0.094 0.000 1.172 112 G CA 0.494 45.623 45.100 0.048 0.000 0.996 112 G HN 1.068 nan 8.290 nan 0.000 0.496 113 T N -1.794 112.841 114.554 0.136 0.000 2.883 113 T HA 0.668 5.018 4.350 -0.000 0.000 0.296 113 T C -0.589 174.226 174.700 0.192 0.000 1.117 113 T CA -0.753 61.434 62.100 0.145 0.000 1.006 113 T CB 1.809 70.735 68.868 0.096 0.000 1.191 113 T HN 0.594 nan 8.240 nan 0.000 0.508 114 I N 3.114 123.790 120.570 0.177 0.000 2.471 114 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 114 I C 1.742 177.909 176.117 0.084 0.000 1.079 114 I CA 0.003 61.397 61.300 0.158 0.000 1.398 114 I CB 0.851 38.939 38.000 0.146 0.000 1.403 114 I HN 1.106 nan 8.210 nan 0.000 0.530 115 T N 1.992 116.576 114.554 0.050 0.000 2.969 115 T HA 0.565 4.915 4.350 -0.000 0.000 0.250 115 T C 0.461 175.154 174.700 -0.011 0.000 1.021 115 T CA 0.131 62.246 62.100 0.025 0.000 1.003 115 T CB 0.655 69.543 68.868 0.033 0.000 1.040 115 T HN 0.694 nan 8.240 nan 0.000 0.492 116 A N 0.312 123.103 122.820 -0.048 0.000 2.597 116 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 116 A C -1.649 175.860 177.584 -0.125 0.000 1.057 116 A CA -1.082 50.912 52.037 -0.071 0.000 0.674 116 A CB 1.375 20.335 19.000 -0.068 0.000 1.278 116 A HN 0.200 nan 8.150 nan 0.000 0.416 117 K N 0.290 120.623 120.400 -0.111 0.000 2.400 117 K HA 0.551 4.871 4.320 -0.000 0.000 0.246 117 K C -0.427 176.103 176.600 -0.117 0.000 0.995 117 K CA -0.933 55.271 56.287 -0.138 0.000 0.840 117 K CB 1.523 33.964 32.500 -0.099 0.000 1.293 117 K HN 0.823 nan 8.250 nan 0.000 0.445 118 N N 0.445 119.069 118.700 -0.127 0.000 2.738 118 N HA -0.153 4.586 4.740 -0.000 0.000 0.249 118 N C -1.343 174.107 175.510 -0.099 0.000 1.047 118 N CA 0.309 53.300 53.050 -0.098 0.000 0.707 118 N CB -0.945 37.501 38.487 -0.069 0.000 0.937 118 N HN 0.297 nan 8.380 nan 0.000 0.545 119 V N 0.681 120.520 119.914 -0.126 0.000 2.546 119 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 119 V C 0.994 177.015 176.094 -0.122 0.000 1.050 119 V CA -0.159 62.068 62.300 -0.122 0.000 0.981 119 V CB 1.681 33.419 31.823 -0.142 0.000 0.990 119 V HN 0.304 nan 8.190 nan 0.000 0.474 120 T N 4.567 119.050 114.554 -0.117 0.000 2.749 120 T HA 0.627 4.977 4.350 -0.000 0.000 0.287 120 T C 0.090 174.677 174.700 -0.188 0.000 0.970 120 T CA -0.185 61.835 62.100 -0.133 0.000 0.980 120 T CB 1.266 70.073 68.868 -0.102 0.000 0.924 120 T HN 0.920 nan 8.240 nan 0.000 0.456 121 A N 3.283 125.923 122.820 -0.300 0.000 2.292 121 A HA 0.572 4.892 4.320 -0.000 0.000 0.319 121 A C 0.389 177.688 177.584 -0.475 0.000 1.206 121 A CA -0.802 50.945 52.037 -0.482 0.000 0.835 121 A CB 0.325 18.769 19.000 -0.927 0.000 1.164 121 A HN 0.684 nan 8.150 nan 0.000 0.505 122 N N 2.102 120.621 118.700 -0.302 0.000 3.298 122 N HA 0.210 4.949 4.740 -0.000 0.000 0.292 122 N C -1.055 174.419 175.510 -0.060 0.000 1.271 122 N CA -0.081 52.876 53.050 -0.155 0.000 1.184 122 N CB -0.611 37.828 38.487 -0.079 0.000 1.452 122 N HN 0.493 nan 8.380 nan 0.000 0.534 123 Y N 0.430 120.737 120.300 0.013 0.000 2.426 123 Y HA 0.177 4.727 4.550 -0.000 0.000 0.344 123 Y C 1.778 177.688 175.900 0.016 0.000 1.256 123 Y CA -0.524 57.598 58.100 0.037 0.000 1.451 123 Y CB 0.236 38.762 38.460 0.109 0.000 1.342 123 Y HN 0.376 nan 8.280 nan 0.000 0.600 124 A N 1.604 124.552 122.820 0.213 0.000 1.917 124 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 124 A C 1.816 179.449 177.584 0.082 0.000 1.182 124 A CA 2.067 54.170 52.037 0.110 0.000 0.633 124 A CB -0.572 18.477 19.000 0.082 0.000 0.819 124 A HN 0.854 nan 8.150 nan 0.000 0.448 125 E N -1.277 118.985 120.200 0.103 0.000 2.347 125 E HA 0.362 4.712 4.350 -0.000 0.000 0.196 125 E C 0.891 177.447 176.600 -0.074 0.000 1.008 125 E CA 0.738 57.151 56.400 0.021 0.000 0.852 125 E CB 0.012 29.744 29.700 0.053 0.000 0.783 125 E HN 0.751 nan 8.360 nan 0.000 0.505 126 G N -0.748 108.024 108.800 -0.046 0.000 2.353 126 G HA2 0.373 4.333 3.960 -0.000 0.000 0.308 126 G HA3 0.373 4.333 3.960 -0.000 0.000 0.308 126 G C -1.240 173.620 174.900 -0.067 0.000 1.418 126 G CA -0.691 44.360 45.100 -0.082 0.000 0.966 126 G HN 0.231 nan 8.290 nan 0.000 0.638 127 A N -0.745 122.027 122.820 -0.079 0.000 2.407 127 A HA 0.691 5.011 4.320 -0.000 0.000 0.248 127 A C 0.180 177.712 177.584 -0.086 0.000 1.082 127 A CA -0.057 51.922 52.037 -0.097 0.000 0.785 127 A CB 0.935 19.882 19.000 -0.088 0.000 1.020 127 A HN 1.732 nan 8.150 nan 0.000 0.489 128 V N 3.679 123.531 119.914 -0.103 0.000 2.483 128 V HA 0.408 4.528 4.120 -0.000 0.000 0.297 128 V C 0.164 176.221 176.094 -0.061 0.000 1.027 128 V CA -0.522 61.771 62.300 -0.012 0.000 0.855 128 V CB 1.503 33.432 31.823 0.177 0.000 0.995 128 V HN 1.050 nan 8.190 nan 0.000 0.424 129 R N 2.288 122.770 120.500 -0.030 0.000 2.700 129 R HA 0.716 5.056 4.340 -0.000 0.000 0.253 129 R C 1.157 177.436 176.300 -0.035 0.000 1.091 129 R CA -0.140 55.931 56.100 -0.047 0.000 1.104 129 R CB 0.934 31.209 30.300 -0.041 0.000 1.202 129 R HN 1.001 nan 8.270 nan 0.000 0.532 130 G N 0.350 109.117 108.800 -0.056 0.000 2.155 130 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 130 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 130 G C -0.004 174.838 174.900 -0.096 0.000 0.983 130 G CA 0.095 45.158 45.100 -0.062 0.000 0.676 130 G HN 0.280 nan 8.290 nan 0.000 0.528 131 L N 0.378 121.528 121.223 -0.121 0.000 2.453 131 L HA 0.533 4.873 4.340 -0.000 0.000 0.261 131 L C 0.877 177.541 176.870 -0.343 0.000 1.179 131 L CA -0.272 54.448 54.840 -0.200 0.000 0.813 131 L CB 0.960 42.933 42.059 -0.143 0.000 1.110 131 L HN 0.097 nan 8.230 nan 0.000 0.466 132 T N 1.258 115.417 114.554 -0.658 0.000 2.859 132 T HA 0.283 4.633 4.350 -0.000 0.000 0.281 132 T C -0.493 173.716 174.700 -0.818 0.000 1.005 132 T CA -0.458 61.141 62.100 -0.834 0.000 1.025 132 T CB 1.586 69.630 68.868 -1.372 0.000 0.977 132 T HN 0.494 nan 8.240 nan 0.000 0.458 133 Q N 1.290 120.818 119.800 -0.454 0.000 2.274 133 Q HA 0.671 5.011 4.340 -0.000 0.000 0.260 133 Q C -0.539 175.378 176.000 -0.138 0.000 0.974 133 Q CA -0.737 54.909 55.803 -0.263 0.000 0.876 133 Q CB 1.363 30.023 28.738 -0.130 0.000 1.297 133 Q HN 0.870 nan 8.270 nan 0.000 0.446 134 G N 1.527 110.324 108.800 -0.005 0.000 2.733 134 G HA2 0.304 4.264 3.960 -0.000 0.000 0.288 134 G HA3 0.304 4.264 3.960 -0.000 0.000 0.288 134 G C -0.686 174.382 174.900 0.281 0.000 1.373 134 G CA -0.806 44.431 45.100 0.228 0.000 0.895 134 G HN 0.785 nan 8.290 nan 0.000 0.479 135 N N -1.062 117.797 118.700 0.265 0.000 2.282 135 N HA 0.391 5.131 4.740 -0.000 0.000 0.240 135 N C 0.388 175.995 175.510 0.162 0.000 1.182 135 N CA 0.052 53.214 53.050 0.187 0.000 0.874 135 N CB 0.895 39.450 38.487 0.114 0.000 1.126 135 N HN 0.616 nan 8.380 nan 0.000 0.516 136 A N 0.495 123.438 122.820 0.205 0.000 2.388 136 A HA 0.464 4.784 4.320 -0.000 0.000 0.257 136 A C 0.953 178.572 177.584 0.058 0.000 1.095 136 A CA -0.576 51.479 52.037 0.030 0.000 0.791 136 A CB -0.122 18.761 19.000 -0.195 0.000 1.029 136 A HN 0.664 nan 8.150 nan 0.000 0.489 137 c N 2.184 120.787 118.600 0.004 0.000 2.580 137 c HA 0.849 5.419 4.570 -0.000 0.000 0.371 137 c C 0.150 174.244 174.090 0.006 0.000 1.308 137 c CA -0.424 55.923 56.329 0.030 0.000 2.428 137 c CB -0.485 42.035 42.510 0.017 0.000 2.529 137 c HN 1.077 nan 8.230 nan 0.000 0.657 138 M N 1.604 121.232 119.600 0.046 0.000 2.880 138 M HA 0.848 5.328 4.480 -0.000 0.000 0.269 138 M C -0.538 175.791 176.300 0.048 0.000 1.248 138 M CA -0.174 55.153 55.300 0.045 0.000 0.821 138 M CB 1.666 34.341 32.600 0.125 0.000 1.650 138 M HN 1.106 nan 8.290 nan 0.000 0.479 139 G N 0.272 109.096 108.800 0.040 0.000 2.684 139 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 139 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 139 G C -1.707 173.212 174.900 0.031 0.000 1.425 139 G CA -1.223 43.896 45.100 0.032 0.000 0.822 139 G HN 0.799 nan 8.290 nan 0.000 0.482 140 R N -0.374 120.139 120.500 0.021 0.000 2.538 140 R HA 0.372 4.712 4.340 -0.000 0.000 0.282 140 R C 1.368 177.670 176.300 0.003 0.000 1.009 140 R CA 1.817 57.925 56.100 0.013 0.000 1.063 140 R CB 0.512 30.813 30.300 0.001 0.000 0.945 140 R HN 1.438 nan 8.270 nan 0.000 0.414 141 G N 2.448 111.250 108.800 0.003 0.000 2.307 141 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.210 141 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.210 141 G C 0.501 175.391 174.900 -0.017 0.000 1.005 141 G CA 0.009 45.095 45.100 -0.023 0.000 0.634 141 G HN 0.608 nan 8.290 nan 0.000 0.496 142 D N 1.588 121.995 120.400 0.012 0.000 2.347 142 D HA 0.178 4.818 4.640 -0.000 0.000 0.215 142 D C 1.362 177.699 176.300 0.061 0.000 0.976 142 D CA 0.875 54.887 54.000 0.019 0.000 0.884 142 D CB 0.014 40.830 40.800 0.026 0.000 0.915 142 D HN 0.424 nan 8.370 nan 0.000 0.526 143 S N -0.451 115.299 115.700 0.083 0.000 2.558 143 S HA 0.308 4.777 4.470 -0.000 0.000 0.293 143 S C 1.616 176.253 174.600 0.061 0.000 1.292 143 S CA 0.519 58.792 58.200 0.121 0.000 1.063 143 S CB 1.020 64.342 63.200 0.204 0.000 0.831 143 S HN 0.437 nan 8.310 nan 0.000 0.499 144 G N 2.131 110.990 108.800 0.099 0.000 2.225 144 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 144 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 144 G C 0.444 175.415 174.900 0.119 0.000 0.988 144 G CA -0.098 45.078 45.100 0.127 0.000 0.625 144 G HN 1.162 nan 8.290 nan 0.000 0.527 145 G N 0.302 109.152 108.800 0.083 0.000 2.636 145 G HA2 0.517 4.477 3.960 -0.000 0.000 0.246 145 G HA3 0.517 4.477 3.960 -0.000 0.000 0.246 145 G C 0.539 175.404 174.900 -0.060 0.000 1.216 145 G CA 0.756 45.841 45.100 -0.025 0.000 0.854 145 G HN 1.098 nan 8.290 nan 0.000 0.572 146 S N -0.577 114.954 115.700 -0.281 0.000 2.562 146 S HA 0.196 4.666 4.470 -0.000 0.000 0.281 146 S C -1.062 173.456 174.600 -0.137 0.000 1.333 146 S CA 0.084 58.047 58.200 -0.394 0.000 1.052 146 S CB 0.725 63.534 63.200 -0.652 0.000 0.884 146 S HN 0.487 nan 8.310 nan 0.000 0.506 147 W N 2.138 123.388 121.300 -0.083 0.000 2.538 147 W HA 0.744 5.404 4.660 -0.000 0.000 0.322 147 W C -0.313 176.186 176.519 -0.034 0.000 1.028 147 W CA -0.466 56.742 57.345 -0.229 0.000 1.228 147 W CB 1.067 30.077 29.460 -0.751 0.000 1.356 147 W HN 0.565 nan 8.180 nan 0.000 0.452 148 I N 2.809 123.451 120.570 0.121 0.000 2.918 148 I HA 0.423 4.593 4.170 -0.000 0.000 0.301 148 I C 0.060 176.236 176.117 0.098 0.000 1.312 148 I CA -0.648 60.748 61.300 0.161 0.000 1.007 148 I CB 1.982 40.139 38.000 0.262 0.000 1.281 148 I HN 0.346 nan 8.210 nan 0.000 0.440 149 T N 1.695 116.309 114.554 0.100 0.000 2.882 149 T HA 0.244 4.594 4.350 -0.000 0.000 0.287 149 T C 0.954 175.718 174.700 0.105 0.000 1.014 149 T CA -0.215 61.939 62.100 0.089 0.000 1.049 149 T CB 1.437 70.351 68.868 0.077 0.000 1.001 149 T HN 0.599 nan 8.240 nan 0.000 0.525 150 S N 1.187 116.949 115.700 0.102 0.000 2.419 150 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 150 S C 2.215 176.860 174.600 0.075 0.000 1.019 150 S CA 0.957 59.225 58.200 0.113 0.000 0.982 150 S CB -0.727 62.528 63.200 0.091 0.000 0.789 150 S HN 0.935 nan 8.310 nan 0.000 0.490 151 A N 0.247 123.103 122.820 0.061 0.000 2.238 151 A HA 0.488 4.808 4.320 -0.000 0.000 0.208 151 A C 1.597 179.211 177.584 0.049 0.000 1.177 151 A CA 0.776 52.839 52.037 0.044 0.000 0.804 151 A CB -0.616 18.406 19.000 0.035 0.000 0.823 151 A HN 0.905 nan 8.150 nan 0.000 0.482 152 G N -1.557 107.284 108.800 0.069 0.000 2.138 152 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.193 152 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.193 152 G C -0.222 174.709 174.900 0.051 0.000 0.998 152 G CA -0.084 45.062 45.100 0.075 0.000 0.668 152 G HN 0.382 nan 8.290 nan 0.000 0.516 153 Q N 0.503 120.327 119.800 0.042 0.000 2.360 153 Q HA 0.633 4.973 4.340 -0.000 0.000 0.254 153 Q C 0.539 176.532 176.000 -0.011 0.000 0.975 153 Q CA 0.328 56.134 55.803 0.005 0.000 0.912 153 Q CB 1.405 30.152 28.738 0.014 0.000 1.212 153 Q HN 0.851 nan 8.270 nan 0.000 0.452 154 A N 3.274 126.021 122.820 -0.122 0.000 2.492 154 A HA 0.064 4.384 4.320 -0.000 0.000 0.254 154 A C 0.858 178.347 177.584 -0.159 0.000 1.091 154 A CA 0.044 51.913 52.037 -0.281 0.000 0.768 154 A CB 0.356 18.760 19.000 -0.993 0.000 1.028 154 A HN 0.595 nan 8.150 nan 0.000 0.498 155 Q N 1.567 121.357 119.800 -0.017 0.000 2.304 155 Q HA 0.299 4.639 4.340 -0.000 0.000 0.204 155 Q C 0.974 177.008 176.000 0.057 0.000 0.936 155 Q CA 1.277 57.083 55.803 0.005 0.000 0.878 155 Q CB 0.494 29.177 28.738 -0.091 0.000 0.983 155 Q HN 1.118 nan 8.270 nan 0.000 0.516 156 G N -0.172 108.678 108.800 0.084 0.000 2.325 156 G HA2 0.373 4.333 3.960 -0.000 0.000 0.295 156 G HA3 0.373 4.333 3.960 -0.000 0.000 0.295 156 G C -1.651 173.477 174.900 0.380 0.000 1.274 156 G CA -0.188 45.072 45.100 0.267 0.000 0.857 156 G HN 0.147 nan 8.290 nan 0.000 0.499 157 V N -2.216 117.922 119.914 0.373 0.000 2.604 157 V HA 0.894 5.013 4.120 -0.000 0.000 0.305 157 V C 0.644 176.964 176.094 0.377 0.000 1.043 157 V CA -0.352 62.158 62.300 0.350 0.000 0.888 157 V CB 1.028 33.024 31.823 0.289 0.000 0.995 157 V HN 2.331 nan 8.190 nan 0.000 0.429 158 A N 2.828 125.921 122.820 0.456 0.000 2.548 158 A HA 0.443 4.763 4.320 -0.000 0.000 0.247 158 A C 1.217 179.007 177.584 0.342 0.000 1.067 158 A CA 0.776 53.105 52.037 0.487 0.000 0.757 158 A CB 0.506 19.792 19.000 0.477 0.000 0.996 158 A HN 1.485 nan 8.150 nan 0.000 0.504 159 S N 1.693 117.596 115.700 0.339 0.000 2.545 159 S HA 0.518 4.988 4.470 -0.000 0.000 0.232 159 S C 0.789 175.555 174.600 0.275 0.000 1.070 159 S CA 1.099 59.509 58.200 0.349 0.000 0.923 159 S CB 0.023 63.441 63.200 0.364 0.000 0.806 159 S HN 2.026 nan 8.310 nan 0.000 0.506 160 G N -1.451 107.518 108.800 0.281 0.000 2.320 160 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 160 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 160 G C -0.609 174.439 174.900 0.247 0.000 1.306 160 G CA -0.000 45.220 45.100 0.200 0.000 0.836 160 G HN 0.933 nan 8.290 nan 0.000 0.517 161 G N -0.932 107.991 108.800 0.205 0.000 2.466 161 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 161 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 161 G C -1.074 173.904 174.900 0.129 0.000 1.460 161 G CA -0.128 45.075 45.100 0.172 0.000 0.791 161 G HN 1.412 nan 8.290 nan 0.000 0.505 162 N N 0.314 119.076 118.700 0.103 0.000 2.968 162 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 162 N C 0.478 176.027 175.510 0.065 0.000 1.174 162 N CA 0.032 53.128 53.050 0.077 0.000 1.096 162 N CB 0.712 39.235 38.487 0.060 0.000 1.403 162 N HN 0.914 nan 8.380 nan 0.000 0.522 163 V N -0.801 119.150 119.914 0.061 0.000 2.953 163 V HA 0.315 4.435 4.120 -0.000 0.000 0.304 163 V C 0.426 176.541 176.094 0.036 0.000 1.073 163 V CA -0.696 61.632 62.300 0.048 0.000 1.064 163 V CB 0.735 32.583 31.823 0.042 0.000 1.047 163 V HN 0.463 nan 8.190 nan 0.000 0.478 164 Q N 1.708 121.525 119.800 0.029 0.000 2.239 164 Q HA 0.317 4.657 4.340 -0.000 0.000 0.193 164 Q C 1.721 177.732 176.000 0.018 0.000 1.004 164 Q CA 0.018 55.835 55.803 0.023 0.000 1.040 164 Q CB 0.999 29.750 28.738 0.021 0.000 1.149 164 Q HN 1.027 nan 8.270 nan 0.000 0.535 165 S N 0.269 115.977 115.700 0.015 0.000 2.442 165 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 165 S C 1.160 175.766 174.600 0.009 0.000 1.007 165 S CA 1.609 59.816 58.200 0.011 0.000 0.965 165 S CB -0.475 62.731 63.200 0.010 0.000 0.773 165 S HN 0.703 nan 8.310 nan 0.000 0.504 166 N N 1.469 120.176 118.700 0.010 0.000 2.521 166 N HA 0.205 4.945 4.740 -0.000 0.000 0.188 166 N C 1.287 176.803 175.510 0.009 0.000 1.146 166 N CA 0.783 53.838 53.050 0.009 0.000 0.893 166 N CB -0.744 37.748 38.487 0.009 0.000 0.975 166 N HN 0.664 nan 8.380 nan 0.000 0.451 167 G N -0.324 108.483 108.800 0.011 0.000 2.175 167 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 167 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 167 G C -0.214 174.696 174.900 0.018 0.000 0.982 167 G CA 0.325 45.433 45.100 0.012 0.000 0.641 167 G HN 0.888 nan 8.290 nan 0.000 0.527 168 N N -1.133 117.580 118.700 0.021 0.000 2.774 168 N HA 0.582 5.322 4.740 -0.000 0.000 0.264 168 N C -0.156 175.373 175.510 0.033 0.000 1.415 168 N CA -0.419 52.647 53.050 0.028 0.000 0.815 168 N CB 0.461 38.960 38.487 0.020 0.000 1.514 168 N HN 0.158 nan 8.380 nan 0.000 0.523 169 N N -1.249 117.475 118.700 0.041 0.000 2.338 169 N HA 0.160 4.900 4.740 -0.000 0.000 0.251 169 N C -0.463 175.068 175.510 0.036 0.000 1.199 169 N CA -0.523 52.553 53.050 0.043 0.000 0.879 169 N CB -0.617 37.906 38.487 0.059 0.000 1.159 169 N HN 0.570 nan 8.380 nan 0.000 0.514 170 c N -1.055 117.561 118.600 0.026 0.000 2.514 170 c HA 0.288 4.858 4.570 -0.000 0.000 0.271 170 c C 2.294 176.394 174.090 0.017 0.000 1.399 170 c CA 0.625 56.965 56.329 0.018 0.000 1.765 170 c CB -1.185 41.331 42.510 0.009 0.000 1.893 170 c HN 0.681 nan 8.230 nan 0.000 0.531 171 G N 0.631 109.442 108.800 0.018 0.000 2.920 171 G HA2 0.250 4.210 3.960 -0.000 0.000 0.208 171 G HA3 0.250 4.210 3.960 -0.000 0.000 0.208 171 G C 0.498 175.408 174.900 0.017 0.000 1.159 171 G CA 0.212 45.322 45.100 0.016 0.000 0.784 171 G HN 0.668 nan 8.290 nan 0.000 0.535 172 I N -2.671 117.912 120.570 0.022 0.000 2.693 172 I HA 0.585 4.755 4.170 -0.000 0.000 0.303 172 I C -2.523 173.608 176.117 0.025 0.000 1.025 172 I CA -3.304 58.009 61.300 0.023 0.000 1.086 172 I CB 2.251 40.267 38.000 0.026 0.000 1.268 172 I HN -0.282 nan 8.210 nan 0.000 0.440 173 P HA 0.025 nan 4.420 nan 0.000 0.268 173 P C 0.548 177.866 177.300 0.031 0.000 1.208 173 P CA -0.036 63.079 63.100 0.024 0.000 0.777 173 P CB 0.923 32.636 31.700 0.021 0.000 0.875 174 A N 2.788 125.627 122.820 0.033 0.000 1.986 174 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 174 A C 2.224 179.834 177.584 0.044 0.000 1.171 174 A CA 2.362 54.425 52.037 0.043 0.000 0.640 174 A CB -1.749 17.277 19.000 0.043 0.000 0.811 174 A HN 0.676 nan 8.150 nan 0.000 0.451 175 S N -0.737 114.984 115.700 0.035 0.000 2.440 175 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 175 S C 1.515 176.134 174.600 0.030 0.000 1.010 175 S CA 1.473 59.691 58.200 0.031 0.000 0.972 175 S CB -0.352 62.862 63.200 0.024 0.000 0.774 175 S HN 0.737 nan 8.310 nan 0.000 0.501 176 Q N 0.062 119.881 119.800 0.032 0.000 2.247 176 Q HA 0.279 4.619 4.340 -0.000 0.000 0.211 176 Q C -0.075 175.949 176.000 0.040 0.000 0.861 176 Q CA -0.214 55.608 55.803 0.031 0.000 0.949 176 Q CB 0.518 29.272 28.738 0.027 0.000 1.115 176 Q HN 0.480 nan 8.270 nan 0.000 0.507 177 R N 0.539 121.069 120.500 0.051 0.000 2.410 177 R HA 0.356 4.696 4.340 -0.000 0.000 0.288 177 R C -0.359 175.986 176.300 0.075 0.000 1.051 177 R CA -0.093 56.048 56.100 0.068 0.000 1.021 177 R CB 1.421 31.771 30.300 0.084 0.000 1.032 177 R HN -0.154 nan 8.270 nan 0.000 0.481 178 S N 1.376 117.125 115.700 0.081 0.000 2.542 178 S HA 0.254 4.724 4.470 -0.000 0.000 0.245 178 S C -1.144 173.526 174.600 0.115 0.000 1.325 178 S CA -0.543 57.702 58.200 0.074 0.000 1.176 178 S CB 0.618 63.846 63.200 0.046 0.000 1.045 178 S HN 0.525 nan 8.310 nan 0.000 0.481 179 S N 5.220 121.017 115.700 0.162 0.000 2.474 179 S HA 0.564 5.034 4.470 -0.000 0.000 0.321 179 S C -0.467 174.224 174.600 0.151 0.000 1.080 179 S CA -0.639 57.720 58.200 0.264 0.000 1.106 179 S CB 0.669 64.147 63.200 0.464 0.000 0.984 179 S HN 0.686 nan 8.310 nan 0.000 0.464 180 L N 4.066 125.360 121.223 0.119 0.000 2.331 180 L HA 0.782 5.122 4.340 -0.000 0.000 0.275 180 L C -0.577 176.277 176.870 -0.027 0.000 1.022 180 L CA -0.985 53.825 54.840 -0.050 0.000 0.812 180 L CB 0.894 42.966 42.059 0.022 0.000 1.257 180 L HN 0.679 nan 8.230 nan 0.000 0.435 181 F N -0.802 118.936 119.950 -0.353 0.000 2.613 181 F HA 0.653 5.180 4.527 -0.000 0.000 0.310 181 F C -0.585 175.133 175.800 -0.136 0.000 1.085 181 F CA -1.284 56.518 58.000 -0.331 0.000 0.945 181 F CB 1.455 39.896 39.000 -0.932 0.000 1.298 181 F HN 0.405 nan 8.300 nan 0.000 0.455 182 E N 2.549 122.915 120.200 0.277 0.000 2.229 182 E HA 0.316 4.666 4.350 -0.000 0.000 0.283 182 E C -0.506 176.291 176.600 0.327 0.000 1.030 182 E CA -0.379 56.153 56.400 0.219 0.000 0.836 182 E CB 0.731 30.575 29.700 0.240 0.000 1.068 182 E HN 0.637 nan 8.360 nan 0.000 0.401 183 R N 3.689 124.315 120.500 0.209 0.000 2.585 183 R HA -0.028 4.312 4.340 -0.000 0.000 0.275 183 R C 0.957 177.377 176.300 0.201 0.000 1.018 183 R CA -0.227 56.018 56.100 0.242 0.000 1.072 183 R CB 0.360 30.727 30.300 0.112 0.000 0.953 183 R HN 0.653 nan 8.270 nan 0.000 0.419 184 L N 3.102 124.436 121.223 0.185 0.000 2.044 184 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 184 L C 2.280 179.184 176.870 0.058 0.000 1.075 184 L CA 1.823 56.734 54.840 0.119 0.000 0.747 184 L CB -0.564 41.509 42.059 0.022 0.000 0.903 184 L HN 0.580 nan 8.230 nan 0.000 0.435 185 Q N 0.084 119.902 119.800 0.031 0.000 2.077 185 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 185 Q C -0.504 175.493 176.000 -0.005 0.000 0.989 185 Q CA 2.673 58.476 55.803 0.001 0.000 0.853 185 Q CB -1.587 27.150 28.738 -0.002 0.000 0.907 185 Q HN 0.346 nan 8.270 nan 0.000 0.418 186 P HA -0.108 nan 4.420 nan 0.000 0.218 186 P C 0.930 178.200 177.300 -0.050 0.000 1.148 186 P CA 1.234 64.322 63.100 -0.022 0.000 0.822 186 P CB -0.115 31.584 31.700 -0.002 0.000 0.784 187 I N -1.339 119.237 120.570 0.011 0.000 2.163 187 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 187 I C 2.335 178.450 176.117 -0.003 0.000 1.081 187 I CA 1.298 62.622 61.300 0.040 0.000 1.353 187 I CB -0.862 37.248 38.000 0.183 0.000 1.054 187 I HN -0.128 nan 8.210 nan 0.000 0.407 188 L N 0.100 121.323 121.223 -0.000 0.000 2.042 188 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 188 L C 2.706 179.529 176.870 -0.079 0.000 1.076 188 L CA 1.318 56.132 54.840 -0.042 0.000 0.749 188 L CB -0.665 41.367 42.059 -0.045 0.000 0.893 188 L HN 0.218 nan 8.230 nan 0.000 0.432 189 S N -0.867 114.783 115.700 -0.084 0.000 2.357 189 S HA -0.238 4.232 4.470 -0.000 0.000 0.221 189 S C 1.922 176.438 174.600 -0.139 0.000 1.031 189 S CA 1.235 59.379 58.200 -0.093 0.000 0.982 189 S CB -0.176 62.979 63.200 -0.074 0.000 0.853 189 S HN 0.428 nan 8.310 nan 0.000 0.458 190 Q N -0.420 119.238 119.800 -0.237 0.000 2.124 190 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 190 Q C 0.786 176.562 176.000 -0.374 0.000 0.977 190 Q CA 1.494 57.072 55.803 -0.376 0.000 0.850 190 Q CB -0.097 28.262 28.738 -0.632 0.000 0.901 190 Q HN 0.617 nan 8.270 nan 0.000 0.429 191 Y N -1.008 119.243 120.300 -0.082 0.000 2.485 191 Y HA 0.342 4.892 4.550 -0.000 0.000 0.260 191 Y C 1.143 176.900 175.900 -0.239 0.000 1.173 191 Y CA 0.075 58.077 58.100 -0.164 0.000 1.252 191 Y CB 0.565 38.814 38.460 -0.351 0.000 1.123 191 Y HN 0.225 nan 8.280 nan 0.000 0.524 192 G N 1.202 109.960 108.800 -0.071 0.000 2.273 192 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 192 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 192 G C -0.213 174.593 174.900 -0.156 0.000 1.047 192 G CA 0.120 45.166 45.100 -0.091 0.000 0.869 192 G HN 0.305 nan 8.290 nan 0.000 0.502 193 L N -0.144 120.966 121.223 -0.188 0.000 2.360 193 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 193 L C 0.530 177.321 176.870 -0.132 0.000 1.057 193 L CA -0.787 53.916 54.840 -0.229 0.000 0.803 193 L CB 1.959 43.835 42.059 -0.305 0.000 1.207 193 L HN 0.124 nan 8.230 nan 0.000 0.445 194 S N 2.010 117.642 115.700 -0.112 0.000 2.473 194 S HA 0.457 4.927 4.470 -0.000 0.000 0.307 194 S C -0.608 173.961 174.600 -0.052 0.000 1.094 194 S CA -0.533 57.625 58.200 -0.070 0.000 1.070 194 S CB 1.648 64.815 63.200 -0.055 0.000 1.019 194 S HN 0.345 nan 8.310 nan 0.000 0.480 195 L N 4.838 126.032 121.223 -0.048 0.000 2.410 195 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 195 L C -0.568 176.292 176.870 -0.017 0.000 1.152 195 L CA 0.138 54.955 54.840 -0.038 0.000 0.855 195 L CB 0.553 42.559 42.059 -0.088 0.000 1.129 195 L HN 0.429 nan 8.230 nan 0.000 0.463 196 V N 5.087 125.010 119.914 0.014 0.000 2.455 196 V HA 0.372 4.492 4.120 -0.000 0.000 0.273 196 V C 0.615 176.721 176.094 0.020 0.000 1.045 196 V CA 0.105 62.416 62.300 0.019 0.000 0.976 196 V CB 0.518 32.362 31.823 0.036 0.000 0.993 196 V HN 1.000 nan 8.190 nan 0.000 0.475 197 T N 2.218 116.778 114.554 0.010 0.000 2.926 197 T HA 0.932 5.282 4.350 -0.000 0.000 0.289 197 T C -0.035 174.677 174.700 0.020 0.000 1.054 197 T CA -0.257 61.852 62.100 0.015 0.000 1.015 197 T CB 2.268 71.136 68.868 0.001 0.000 1.167 197 T HN 0.917 nan 8.240 nan 0.000 0.526 198 G N 0.000 108.819 108.800 0.031 0.000 5.446 198 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 198 G CA 0.000 45.121 45.100 0.035 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925