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 1dzr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMIVIKTAIP DVLILEPKVF GDERGFFFES YNQQTFEELI GRKVTFVQDN DATA SEQUENCE HSKSKKNVLR GLHFQRGENA QGKLVRCAVG EVFDVAVDIR KESPTFGQWV DATA SEQUENCE GVNLSAENKR QLWIPEGFAH GFVTLSEYAE FLYKATNYYS PSSEGSILWN DATA SEQUENCE DEAIGIEWPF SQLPELSAKD AAAPLLDQAL LTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 M N 2.282 121.880 119.600 -0.003 0.000 2.253 2 M HA 0.582 5.061 4.480 -0.000 0.000 0.314 2 M C -1.436 174.855 176.300 -0.015 0.000 1.019 2 M CA -0.543 54.753 55.300 -0.007 0.000 0.932 2 M CB 2.148 34.759 32.600 0.017 0.000 1.606 2 M HN 0.634 nan 8.290 nan 0.000 0.430 3 I N 3.518 124.074 120.570 -0.023 0.000 2.342 3 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 3 I C -0.313 175.799 176.117 -0.007 0.000 1.010 3 I CA -0.800 60.488 61.300 -0.021 0.000 1.308 3 I CB 1.266 39.248 38.000 -0.030 0.000 1.400 3 I HN 0.289 nan 8.210 nan 0.000 0.488 4 V N 7.902 127.814 119.914 -0.005 0.000 2.370 4 V HA 0.426 4.546 4.120 -0.000 0.000 0.279 4 V C 0.112 176.208 176.094 0.003 0.000 1.029 4 V CA -0.374 61.930 62.300 0.007 0.000 0.870 4 V CB 1.375 33.197 31.823 -0.002 0.000 0.984 4 V HN 0.473 nan 8.190 nan 0.000 0.451 5 I N 4.864 125.441 120.570 0.011 0.000 2.406 5 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 5 I C 0.180 176.303 176.117 0.011 0.000 0.999 5 I CA -0.751 60.552 61.300 0.005 0.000 1.124 5 I CB 1.825 39.825 38.000 0.000 0.000 1.289 5 I HN 0.500 nan 8.210 nan 0.000 0.441 6 K N 3.473 123.875 120.400 0.004 0.000 2.168 6 K HA 0.442 4.762 4.320 -0.000 0.000 0.258 6 K C 0.248 176.843 176.600 -0.010 0.000 1.010 6 K CA -0.420 55.869 56.287 0.004 0.000 0.929 6 K CB 1.151 33.651 32.500 0.001 0.000 0.998 6 K HN 0.715 nan 8.250 nan 0.000 0.479 7 T N -2.668 111.875 114.554 -0.018 0.000 2.870 7 T HA 0.398 4.748 4.350 -0.000 0.000 0.277 7 T C 1.174 175.845 174.700 -0.048 0.000 1.000 7 T CA -0.514 61.563 62.100 -0.039 0.000 0.982 7 T CB 1.383 70.221 68.868 -0.050 0.000 1.249 7 T HN 0.468 nan 8.240 nan 0.000 0.589 8 A N -0.077 122.697 122.820 -0.078 0.000 2.076 8 A HA 0.196 4.516 4.320 -0.000 0.000 0.220 8 A C 1.041 178.590 177.584 -0.059 0.000 1.160 8 A CA 0.777 52.762 52.037 -0.087 0.000 0.653 8 A CB -1.001 17.909 19.000 -0.150 0.000 0.801 8 A HN 0.748 nan 8.150 nan 0.000 0.455 9 I N -0.587 119.960 120.570 -0.038 0.000 2.330 9 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 9 I C -1.770 174.359 176.117 0.021 0.000 1.001 9 I CA -2.216 59.096 61.300 0.020 0.000 1.193 9 I CB 2.018 40.075 38.000 0.094 0.000 1.345 9 I HN -0.028 nan 8.210 nan 0.000 0.461 10 P HA -0.228 nan 4.420 nan 0.000 0.216 10 P C 0.709 178.028 177.300 0.032 0.000 1.167 10 P CA 1.558 64.679 63.100 0.034 0.000 0.914 10 P CB 0.173 31.900 31.700 0.045 0.000 0.793 11 D N -1.380 119.046 120.400 0.044 0.000 2.348 11 D HA -0.018 4.622 4.640 -0.000 0.000 0.216 11 D C 0.307 176.526 176.300 -0.135 0.000 0.970 11 D CA 0.588 54.590 54.000 0.003 0.000 0.889 11 D CB -0.134 40.693 40.800 0.046 0.000 0.912 11 D HN 0.084 nan 8.370 nan 0.000 0.524 12 V N 2.231 122.028 119.914 -0.195 0.000 2.406 12 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 12 V C 0.278 176.354 176.094 -0.029 0.000 1.043 12 V CA -0.330 61.822 62.300 -0.247 0.000 0.915 12 V CB 1.210 32.857 31.823 -0.293 0.000 0.988 12 V HN -0.049 nan 8.190 nan 0.000 0.466 13 L N 6.068 127.354 121.223 0.105 0.000 2.362 13 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 13 L C -0.493 176.462 176.870 0.142 0.000 1.002 13 L CA -0.606 54.322 54.840 0.148 0.000 0.818 13 L CB 2.322 44.518 42.059 0.227 0.000 1.298 13 L HN 0.419 nan 8.230 nan 0.000 0.420 14 I N 3.522 124.141 120.570 0.082 0.000 2.359 14 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 14 I C -0.519 175.638 176.117 0.067 0.000 0.987 14 I CA -0.467 60.872 61.300 0.065 0.000 1.225 14 I CB 1.453 39.470 38.000 0.028 0.000 1.366 14 I HN 0.312 nan 8.210 nan 0.000 0.466 15 L N 6.393 127.657 121.223 0.069 0.000 2.341 15 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 15 L C -0.667 176.214 176.870 0.018 0.000 1.005 15 L CA -0.653 54.221 54.840 0.058 0.000 0.818 15 L CB 1.683 43.799 42.059 0.095 0.000 1.259 15 L HN 0.599 nan 8.230 nan 0.000 0.418 16 E N 3.692 123.888 120.200 -0.006 0.000 2.279 16 E HA 0.340 4.690 4.350 -0.000 0.000 0.252 16 E C -2.634 173.920 176.600 -0.076 0.000 0.894 16 E CA -1.891 54.480 56.400 -0.048 0.000 0.785 16 E CB 2.159 31.827 29.700 -0.054 0.000 1.237 16 E HN 0.293 nan 8.360 nan 0.000 0.418 17 P HA 0.047 nan 4.420 nan 0.000 0.276 17 P C -0.794 176.363 177.300 -0.238 0.000 1.230 17 P CA -0.353 62.650 63.100 -0.162 0.000 0.776 17 P CB 0.624 32.166 31.700 -0.264 0.000 0.888 18 K N 2.788 123.083 120.400 -0.174 0.000 2.263 18 K HA 0.400 4.719 4.320 -0.000 0.000 0.272 18 K C -0.551 175.925 176.600 -0.207 0.000 1.033 18 K CA -0.564 55.611 56.287 -0.187 0.000 0.884 18 K CB 1.087 33.502 32.500 -0.141 0.000 1.107 18 K HN 0.190 nan 8.250 nan 0.000 0.460 19 V N 4.581 124.344 119.914 -0.250 0.000 2.581 19 V HA 0.258 4.378 4.120 -0.000 0.000 0.303 19 V C 1.279 177.374 176.094 0.000 0.000 1.041 19 V CA -0.722 61.498 62.300 -0.134 0.000 0.907 19 V CB 0.908 32.456 31.823 -0.458 0.000 0.994 19 V HN 0.579 nan 8.190 nan 0.000 0.442 20 F N 2.309 122.246 119.950 -0.023 0.000 2.094 20 F HA -0.019 4.508 4.527 -0.001 0.000 0.300 20 F C 2.118 177.952 175.800 0.057 0.000 1.217 20 F CA 2.404 60.435 58.000 0.052 0.000 1.229 20 F CB -1.095 37.987 39.000 0.136 0.000 0.934 20 F HN 0.827 nan 8.300 nan 0.000 0.542 21 G N -0.544 108.485 108.800 0.382 0.000 2.151 21 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.156 21 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.156 21 G C -0.040 174.995 174.900 0.225 0.000 1.017 21 G CA 0.048 45.304 45.100 0.260 0.000 0.686 21 G HN 0.590 nan 8.290 nan 0.000 0.503 22 D N -0.357 120.204 120.400 0.267 0.000 2.151 22 D HA 0.193 4.832 4.640 -0.000 0.000 0.235 22 D C 1.624 177.997 176.300 0.120 0.000 1.365 22 D CA 0.954 55.066 54.000 0.187 0.000 0.925 22 D CB 0.347 41.254 40.800 0.177 0.000 1.316 22 D HN 0.362 nan 8.370 nan 0.000 0.531 23 E N -1.335 118.914 120.200 0.083 0.000 2.190 23 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 23 E C 2.202 178.822 176.600 0.033 0.000 0.978 23 E CA 0.326 56.758 56.400 0.053 0.000 0.839 23 E CB 0.185 29.910 29.700 0.041 0.000 0.787 23 E HN 0.276 nan 8.360 nan 0.000 0.473 24 R N -0.320 120.195 120.500 0.024 0.000 2.119 24 R HA 0.111 4.450 4.340 -0.000 0.000 0.222 24 R C 1.173 177.461 176.300 -0.020 0.000 1.088 24 R CA 0.914 57.012 56.100 -0.004 0.000 0.984 24 R CB 0.429 30.718 30.300 -0.018 0.000 0.884 24 R HN 0.217 nan 8.270 nan 0.000 0.447 25 G N -0.209 108.594 108.800 0.006 0.000 1.876 25 G HA2 0.020 3.980 3.960 -0.000 0.000 0.059 25 G HA3 0.020 3.980 3.960 -0.000 0.000 0.059 25 G C -1.104 173.864 174.900 0.113 0.000 0.755 25 G CA -0.175 44.905 45.100 -0.033 0.000 1.092 25 G HN 0.212 nan 8.290 nan 0.000 0.322 26 F N -1.661 118.350 119.950 0.101 0.000 2.817 26 F HA 0.881 5.408 4.527 -0.001 0.000 0.317 26 F C -1.936 173.962 175.800 0.164 0.000 1.168 26 F CA -2.439 55.635 58.000 0.123 0.000 0.911 26 F CB 1.390 40.499 39.000 0.182 0.000 1.337 26 F HN 0.899 nan 8.300 nan 0.000 0.464 27 F N 2.741 122.915 119.950 0.374 0.000 2.623 27 F HA 0.685 5.212 4.527 0.000 0.000 0.323 27 F C -2.098 173.849 175.800 0.245 0.000 1.158 27 F CA -1.226 56.895 58.000 0.203 0.000 1.030 27 F CB 1.637 40.555 39.000 -0.136 0.000 1.280 27 F HN 0.738 nan 8.300 nan 0.000 0.474 28 F N 2.595 122.331 119.950 -0.356 0.000 2.645 28 F HA 0.559 5.085 4.527 -0.000 0.000 0.310 28 F C -1.370 174.223 175.800 -0.344 0.000 1.102 28 F CA -1.276 56.610 58.000 -0.189 0.000 0.952 28 F CB 1.361 40.328 39.000 -0.053 0.000 1.326 28 F HN 0.464 nan 8.300 nan 0.000 0.456 29 E N 1.067 121.232 120.200 -0.058 0.000 2.089 29 E HA 0.273 4.623 4.350 -0.000 0.000 0.284 29 E C 0.264 176.814 176.600 -0.085 0.000 1.023 29 E CA 0.026 56.341 56.400 -0.142 0.000 0.819 29 E CB 1.068 30.770 29.700 0.004 0.000 1.076 29 E HN 0.808 nan 8.360 nan 0.000 0.396 30 S N 4.163 119.700 115.700 -0.272 0.000 2.501 30 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 30 S C 0.016 174.618 174.600 0.002 0.000 0.997 30 S CA -0.001 58.126 58.200 -0.122 0.000 0.919 30 S CB 0.073 63.097 63.200 -0.293 0.000 0.778 30 S HN 0.571 nan 8.310 nan 0.000 0.523 31 Y N 0.948 121.147 120.300 -0.168 0.000 2.558 31 Y HA 0.562 5.112 4.550 -0.000 0.000 0.333 31 Y C -1.972 173.864 175.900 -0.105 0.000 1.125 31 Y CA -1.246 56.748 58.100 -0.178 0.000 1.039 31 Y CB 1.350 39.637 38.460 -0.289 0.000 1.331 31 Y HN 0.131 nan 8.280 nan 0.000 0.456 32 N N 4.937 123.050 118.700 -0.979 0.000 2.549 32 N HA 0.098 4.838 4.740 -0.000 0.000 0.290 32 N C -0.036 174.986 175.510 -0.813 0.000 1.122 32 N CA -0.243 52.446 53.050 -0.603 0.000 0.885 32 N CB 2.128 40.450 38.487 -0.275 0.000 1.455 32 N HN 0.932 nan 8.380 nan 0.000 0.521 33 Q N 2.504 121.988 119.800 -0.526 0.000 2.045 33 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 33 Q C 1.683 177.644 176.000 -0.065 0.000 0.991 33 Q CA 2.335 58.040 55.803 -0.162 0.000 0.851 33 Q CB -0.122 28.679 28.738 0.105 0.000 0.911 33 Q HN 0.793 nan 8.270 nan 0.000 0.418 34 Q N -1.139 118.622 119.800 -0.066 0.000 2.030 34 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 34 Q C 1.856 177.821 176.000 -0.059 0.000 0.986 34 Q CA 2.301 58.080 55.803 -0.040 0.000 0.843 34 Q CB -0.312 28.405 28.738 -0.034 0.000 0.904 34 Q HN 0.497 nan 8.270 nan 0.000 0.420 35 T N 0.635 115.135 114.554 -0.090 0.000 2.635 35 T HA -0.193 4.156 4.350 -0.000 0.000 0.267 35 T C 1.330 175.982 174.700 -0.079 0.000 1.040 35 T CA 1.531 63.581 62.100 -0.084 0.000 1.156 35 T CB -0.551 68.261 68.868 -0.092 0.000 0.863 35 T HN 0.356 nan 8.240 nan 0.000 0.430 36 F N 1.813 121.617 119.950 -0.244 0.000 2.171 36 F HA -0.064 4.462 4.527 -0.001 0.000 0.300 36 F C 2.307 178.027 175.800 -0.133 0.000 1.090 36 F CA 1.219 59.102 58.000 -0.194 0.000 1.293 36 F CB -0.215 38.688 39.000 -0.162 0.000 1.013 36 F HN 0.230 nan 8.300 nan 0.000 0.486 37 E N -0.269 119.912 120.200 -0.033 0.000 2.106 37 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 37 E C 2.047 178.560 176.600 -0.145 0.000 0.984 37 E CA 1.348 57.699 56.400 -0.082 0.000 0.806 37 E CB -0.213 29.490 29.700 0.005 0.000 0.750 37 E HN 0.558 nan 8.360 nan 0.000 0.458 38 E N 0.603 120.730 120.200 -0.122 0.000 2.106 38 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 38 E C 2.074 178.583 176.600 -0.152 0.000 0.984 38 E CA 0.525 56.860 56.400 -0.108 0.000 0.806 38 E CB 0.004 29.657 29.700 -0.078 0.000 0.750 38 E HN 0.082 nan 8.360 nan 0.000 0.458 39 L N 0.985 122.070 121.223 -0.230 0.000 1.994 39 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 39 L C 1.972 178.665 176.870 -0.296 0.000 1.071 39 L CA 1.568 56.249 54.840 -0.265 0.000 0.745 39 L CB -0.247 41.603 42.059 -0.349 0.000 0.892 39 L HN 0.101 nan 8.230 nan 0.000 0.431 40 I N 0.142 120.433 120.570 -0.464 0.000 2.493 40 I HA 0.006 4.176 4.170 -0.000 0.000 0.254 40 I C 2.047 178.078 176.117 -0.143 0.000 1.160 40 I CA 1.306 62.404 61.300 -0.337 0.000 1.445 40 I CB -1.848 35.857 38.000 -0.492 0.000 1.086 40 I HN 0.580 nan 8.210 nan 0.000 0.433 41 G N 1.701 110.419 108.800 -0.136 0.000 2.175 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 41 G C 0.474 175.351 174.900 -0.038 0.000 0.982 41 G CA 0.381 45.441 45.100 -0.067 0.000 0.641 41 G HN 0.585 nan 8.290 nan 0.000 0.527 42 R N -0.851 119.626 120.500 -0.039 0.000 2.817 42 R HA 0.741 5.080 4.340 -0.000 0.000 0.268 42 R C -0.565 175.732 176.300 -0.005 0.000 1.027 42 R CA -1.184 54.912 56.100 -0.006 0.000 0.928 42 R CB 1.113 31.427 30.300 0.023 0.000 1.228 42 R HN 0.063 nan 8.270 nan 0.000 0.469 43 K N 0.909 121.315 120.400 0.009 0.000 2.368 43 K HA 0.266 4.586 4.320 -0.000 0.000 0.282 43 K C -0.912 175.697 176.600 0.016 0.000 1.035 43 K CA -0.318 55.978 56.287 0.015 0.000 0.973 43 K CB 1.518 34.026 32.500 0.013 0.000 0.957 43 K HN 0.351 nan 8.250 nan 0.000 0.474 44 V N 3.135 123.062 119.914 0.022 0.000 2.623 44 V HA 0.305 4.424 4.120 -0.000 0.000 0.304 44 V C -1.256 174.765 176.094 -0.121 0.000 1.054 44 V CA -0.310 61.959 62.300 -0.053 0.000 0.882 44 V CB 2.240 34.055 31.823 -0.014 0.000 1.002 44 V HN 0.769 nan 8.190 nan 0.000 0.424 45 T N 7.690 122.106 114.554 -0.231 0.000 2.792 45 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 45 T C -0.837 173.634 174.700 -0.383 0.000 0.990 45 T CA 0.023 62.009 62.100 -0.189 0.000 0.960 45 T CB 0.880 69.697 68.868 -0.084 0.000 0.939 45 T HN 0.426 nan 8.240 nan 0.000 0.439 46 F N 2.506 122.385 119.950 -0.118 0.000 2.405 46 F HA 0.332 4.859 4.527 -0.001 0.000 0.355 46 F C 1.369 177.067 175.800 -0.171 0.000 1.121 46 F CA -0.815 57.075 58.000 -0.184 0.000 1.112 46 F CB 1.211 40.017 39.000 -0.322 0.000 1.126 46 F HN 0.420 nan 8.300 nan 0.000 0.481 47 V N -0.127 119.733 119.914 -0.090 0.000 3.644 47 V HA 0.231 4.351 4.120 -0.000 0.000 0.267 47 V C 0.071 176.116 176.094 -0.082 0.000 1.277 47 V CA 0.164 62.361 62.300 -0.173 0.000 1.096 47 V CB -0.199 31.281 31.823 -0.571 0.000 0.828 47 V HN 0.778 nan 8.190 nan 0.000 0.446 48 Q N 0.556 120.336 119.800 -0.033 0.000 2.289 48 Q HA 0.418 4.758 4.340 -0.000 0.000 0.270 48 Q C -2.024 173.970 176.000 -0.009 0.000 1.038 48 Q CA -0.576 55.257 55.803 0.049 0.000 0.812 48 Q CB 2.401 31.225 28.738 0.144 0.000 1.300 48 Q HN 0.449 nan 8.270 nan 0.000 0.427 49 D N 2.734 123.099 120.400 -0.059 0.000 2.278 49 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 49 D C -0.828 175.344 176.300 -0.213 0.000 1.052 49 D CA -0.288 53.616 54.000 -0.159 0.000 0.834 49 D CB 1.312 42.030 40.800 -0.137 0.000 1.194 49 D HN 0.403 nan 8.370 nan 0.000 0.481 50 N N 0.591 119.028 118.700 -0.439 0.000 2.265 50 N HA 0.338 5.078 4.740 -0.000 0.000 0.300 50 N C -1.159 174.249 175.510 -0.171 0.000 1.148 50 N CA -0.515 52.240 53.050 -0.491 0.000 0.772 50 N CB 2.487 40.242 38.487 -1.222 0.000 1.434 50 N HN 0.472 nan 8.380 nan 0.000 0.481 51 H N -0.575 118.487 119.070 -0.014 0.000 2.782 51 H HA 0.452 5.008 4.556 -0.000 0.000 0.347 51 H C -1.188 174.284 175.328 0.239 0.000 1.038 51 H CA -0.519 55.613 56.048 0.140 0.000 1.255 51 H CB 1.076 30.868 29.762 0.050 0.000 1.623 51 H HN 0.665 nan 8.280 nan 0.000 0.525 52 S N 4.311 120.429 115.700 0.697 0.000 2.595 52 S HA 0.460 4.930 4.470 -0.000 0.000 0.281 52 S C -1.232 173.634 174.600 0.445 0.000 1.117 52 S CA -1.145 57.344 58.200 0.482 0.000 0.873 52 S CB 2.727 66.220 63.200 0.489 0.000 1.108 52 S HN 0.688 nan 8.310 nan 0.000 0.477 53 K N 0.753 121.330 120.400 0.296 0.000 2.378 53 K HA 0.740 5.059 4.320 -0.000 0.000 0.252 53 K C -1.353 175.393 176.600 0.242 0.000 0.931 53 K CA -0.412 56.038 56.287 0.273 0.000 0.794 53 K CB 1.870 34.492 32.500 0.202 0.000 1.181 53 K HN 0.765 nan 8.250 nan 0.000 0.425 54 S N 1.990 117.845 115.700 0.257 0.000 2.564 54 S HA 0.416 4.886 4.470 -0.000 0.000 0.274 54 S C -1.392 173.267 174.600 0.099 0.000 1.124 54 S CA -1.002 57.295 58.200 0.162 0.000 0.869 54 S CB 1.710 64.993 63.200 0.139 0.000 1.105 54 S HN 0.533 nan 8.310 nan 0.000 0.472 55 K N 1.109 121.462 120.400 -0.079 0.000 2.087 55 K HA 0.329 4.648 4.320 -0.000 0.000 0.255 55 K C 0.035 176.474 176.600 -0.268 0.000 0.988 55 K CA -0.794 55.262 56.287 -0.385 0.000 0.915 55 K CB 0.735 32.987 32.500 -0.412 0.000 1.043 55 K HN 0.468 nan 8.250 nan 0.000 0.457 56 K N 1.329 121.538 120.400 -0.319 0.000 2.559 56 K HA -0.220 4.100 4.320 -0.000 0.000 0.279 56 K C -0.241 176.244 176.600 -0.191 0.000 0.967 56 K CA 0.947 57.127 56.287 -0.179 0.000 1.000 56 K CB 0.038 32.445 32.500 -0.155 0.000 0.890 56 K HN 0.673 nan 8.250 nan 0.000 0.501 57 N N -0.064 118.534 118.700 -0.171 0.000 2.900 57 N HA -0.207 4.533 4.740 -0.000 0.000 0.240 57 N C -0.881 174.412 175.510 -0.362 0.000 0.953 57 N CA 1.006 53.881 53.050 -0.292 0.000 0.950 57 N CB -0.788 37.496 38.487 -0.338 0.000 1.102 57 N HN 0.237 nan 8.380 nan 0.000 0.593 58 V N 1.440 121.193 119.914 -0.269 0.000 2.521 58 V HA 0.173 4.292 4.120 -0.000 0.000 0.286 58 V C 0.581 176.452 176.094 -0.371 0.000 1.034 58 V CA 0.054 62.173 62.300 -0.301 0.000 1.045 58 V CB 1.063 32.761 31.823 -0.209 0.000 0.974 58 V HN 0.220 nan 8.190 nan 0.000 0.480 59 L N 7.259 128.180 121.223 -0.502 0.000 2.305 59 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 59 L C -0.041 176.464 176.870 -0.607 0.000 1.013 59 L CA -0.500 53.983 54.840 -0.595 0.000 0.819 59 L CB 0.811 42.390 42.059 -0.800 0.000 1.227 59 L HN 0.576 nan 8.230 nan 0.000 0.417 60 R N 4.209 124.229 120.500 -0.801 0.000 2.445 60 R HA 0.784 5.124 4.340 -0.000 0.000 0.308 60 R C -0.191 175.682 176.300 -0.711 0.000 0.961 60 R CA -0.186 55.488 56.100 -0.710 0.000 0.862 60 R CB 1.781 31.534 30.300 -0.910 0.000 1.144 60 R HN 0.930 nan 8.270 nan 0.000 0.447 61 G N 0.880 109.280 108.800 -0.667 0.000 2.331 61 G HA2 0.095 4.055 3.960 -0.000 0.000 0.479 61 G HA3 0.095 4.055 3.960 -0.000 0.000 0.479 61 G C -1.220 173.327 174.900 -0.589 0.000 1.262 61 G CA -1.038 43.406 45.100 -1.092 0.000 1.029 61 G HN 0.552 nan 8.290 nan 0.000 0.487 62 L N -0.027 120.927 121.223 -0.449 0.000 2.396 62 L HA -0.009 4.331 4.340 -0.000 0.000 0.718 62 L C -0.076 176.879 176.870 0.141 0.000 1.257 62 L CA 0.876 55.711 54.840 -0.007 0.000 1.392 62 L CB -1.724 40.401 42.059 0.110 0.000 2.166 62 L HN 1.031 nan 8.230 nan 0.000 0.949 63 H N 1.638 120.880 119.070 0.286 0.000 2.679 63 H HA 0.909 5.464 4.556 -0.000 0.000 0.367 63 H C -0.179 175.419 175.328 0.449 0.000 1.162 63 H CA -0.305 55.920 56.048 0.296 0.000 1.181 63 H CB 1.863 31.766 29.762 0.236 0.000 1.693 63 H HN 0.275 nan 8.280 nan 0.000 0.538 64 F N -1.426 118.694 119.950 0.284 0.000 2.817 64 F HA 0.433 4.960 4.527 -0.000 0.000 0.317 64 F C -2.089 173.792 175.800 0.135 0.000 1.168 64 F CA -1.060 57.055 58.000 0.192 0.000 0.911 64 F CB 1.469 40.564 39.000 0.157 0.000 1.337 64 F HN 0.384 nan 8.300 nan 0.000 0.464 65 Q N 1.244 121.120 119.800 0.127 0.000 2.372 65 Q HA 0.538 4.877 4.340 -0.000 0.000 0.273 65 Q C -1.169 174.916 176.000 0.142 0.000 1.078 65 Q CA -1.174 54.615 55.803 -0.023 0.000 0.806 65 Q CB 3.315 32.045 28.738 -0.013 0.000 1.332 65 Q HN 0.654 nan 8.270 nan 0.000 0.435 66 R N 0.308 120.856 120.500 0.081 0.000 2.560 66 R HA 0.469 4.808 4.340 -0.000 0.000 0.270 66 R C 0.929 177.292 176.300 0.105 0.000 1.074 66 R CA 0.406 56.600 56.100 0.156 0.000 1.140 66 R CB 0.306 30.679 30.300 0.121 0.000 1.073 66 R HN 0.917 nan 8.270 nan 0.000 0.527 67 G N 1.610 110.473 108.800 0.104 0.000 2.698 67 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.337 67 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.337 67 G C 0.615 175.551 174.900 0.061 0.000 1.286 67 G CA 0.811 45.954 45.100 0.071 0.000 1.000 67 G HN 0.784 nan 8.290 nan 0.000 0.547 68 E N 1.336 121.565 120.200 0.048 0.000 2.515 68 E HA 0.000 4.350 4.350 -0.000 0.000 0.201 68 E C 1.555 178.180 176.600 0.041 0.000 1.071 68 E CA 0.375 56.801 56.400 0.042 0.000 0.880 68 E CB -0.052 29.671 29.700 0.038 0.000 0.828 68 E HN 0.383 nan 8.360 nan 0.000 0.540 69 N N 0.479 119.205 118.700 0.044 0.000 2.230 69 N HA 0.089 4.829 4.740 -0.000 0.000 0.202 69 N C -0.210 175.316 175.510 0.026 0.000 1.119 69 N CA -0.003 53.068 53.050 0.035 0.000 0.851 69 N CB 0.690 39.198 38.487 0.035 0.000 0.990 69 N HN -0.003 nan 8.380 nan 0.000 0.497 70 A N 1.209 124.059 122.820 0.051 0.000 2.567 70 A HA 0.030 4.350 4.320 -0.000 0.000 0.240 70 A C 0.255 177.860 177.584 0.035 0.000 1.053 70 A CA 0.498 52.579 52.037 0.074 0.000 0.755 70 A CB 0.162 19.217 19.000 0.091 0.000 0.978 70 A HN 0.246 nan 8.150 nan 0.000 0.507 71 Q N 1.051 120.870 119.800 0.031 0.000 2.337 71 Q HA 0.552 4.892 4.340 -0.000 0.000 0.266 71 Q C 0.224 176.246 176.000 0.036 0.000 1.023 71 Q CA -0.425 55.376 55.803 -0.004 0.000 0.829 71 Q CB 2.221 30.901 28.738 -0.098 0.000 1.306 71 Q HN 0.871 nan 8.270 nan 0.000 0.449 72 G N 1.951 110.783 108.800 0.053 0.000 2.356 72 G HA2 0.488 4.448 3.960 -0.000 0.000 0.298 72 G HA3 0.488 4.448 3.960 -0.000 0.000 0.298 72 G C -0.800 174.250 174.900 0.250 0.000 1.145 72 G CA -0.436 44.690 45.100 0.044 0.000 0.850 72 G HN 0.378 nan 8.290 nan 0.000 0.487 73 K N 1.052 121.563 120.400 0.185 0.000 2.426 73 K HA 0.401 4.721 4.320 -0.000 0.000 0.254 73 K C -1.404 175.425 176.600 0.380 0.000 0.936 73 K CA -0.824 55.646 56.287 0.305 0.000 0.801 73 K CB 2.590 35.171 32.500 0.135 0.000 1.139 73 K HN 0.295 nan 8.250 nan 0.000 0.424 74 L N 4.704 126.111 121.223 0.307 0.000 2.295 74 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 74 L C -0.885 175.922 176.870 -0.104 0.000 1.018 74 L CA -0.627 54.264 54.840 0.085 0.000 0.841 74 L CB 1.320 43.149 42.059 -0.383 0.000 1.218 74 L HN 0.476 nan 8.230 nan 0.000 0.424 75 V N 3.767 123.621 119.914 -0.100 0.000 2.919 75 V HA 0.909 5.028 4.120 -0.000 0.000 0.316 75 V C -0.604 175.289 176.094 -0.336 0.000 1.077 75 V CA -0.644 61.485 62.300 -0.285 0.000 0.977 75 V CB 1.944 33.571 31.823 -0.327 0.000 1.039 75 V HN 1.013 nan 8.190 nan 0.000 0.441 76 R N 1.503 121.675 120.500 -0.546 0.000 2.747 76 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 76 R C -1.838 174.191 176.300 -0.452 0.000 1.032 76 R CA -0.525 55.360 56.100 -0.359 0.000 0.896 76 R CB 1.235 31.419 30.300 -0.193 0.000 1.253 76 R HN 0.926 nan 8.270 nan 0.000 0.461 77 C N 1.298 120.483 119.300 -0.192 0.000 2.293 77 C HA 0.717 5.177 4.460 -0.000 0.000 0.323 77 C C 1.346 176.319 174.990 -0.028 0.000 1.240 77 C CA 0.168 59.135 59.018 -0.086 0.000 1.497 77 C CB 0.332 28.094 27.740 0.038 0.000 2.171 77 C HN 0.899 nan 8.230 nan 0.000 0.465 78 A N 4.497 127.291 122.820 -0.044 0.000 2.016 78 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 78 A C 0.572 178.193 177.584 0.062 0.000 1.162 78 A CA 1.055 53.089 52.037 -0.005 0.000 0.662 78 A CB 0.050 18.995 19.000 -0.091 0.000 0.812 78 A HN 0.850 nan 8.150 nan 0.000 0.450 79 V N -1.767 118.197 119.914 0.083 0.000 2.777 79 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 79 V C 0.582 176.756 176.094 0.132 0.000 1.112 79 V CA -0.236 62.132 62.300 0.114 0.000 0.917 79 V CB 0.757 32.658 31.823 0.129 0.000 1.018 79 V HN 1.347 nan 8.190 nan 0.000 0.426 80 G N 3.825 112.700 108.800 0.126 0.000 2.512 80 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.254 80 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.254 80 G C -0.381 174.594 174.900 0.124 0.000 1.199 80 G CA 0.601 45.781 45.100 0.133 0.000 0.941 80 G HN 1.140 nan 8.290 nan 0.000 0.569 81 E N -1.322 118.961 120.200 0.139 0.000 2.352 81 E HA 0.544 4.894 4.350 -0.000 0.000 0.280 81 E C -0.573 176.137 176.600 0.184 0.000 0.930 81 E CA -0.405 56.082 56.400 0.146 0.000 0.765 81 E CB 2.152 31.932 29.700 0.134 0.000 1.219 81 E HN 1.636 nan 8.360 nan 0.000 0.434 82 V N 0.475 120.514 119.914 0.207 0.000 3.130 82 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 82 V C -1.239 175.058 176.094 0.340 0.000 1.158 82 V CA -1.004 61.462 62.300 0.276 0.000 1.029 82 V CB 1.717 33.659 31.823 0.198 0.000 1.057 82 V HN 0.665 nan 8.190 nan 0.000 0.436 83 F N 2.067 122.172 119.950 0.258 0.000 2.375 83 F HA 0.719 5.246 4.527 -0.000 0.000 0.361 83 F C -0.313 175.656 175.800 0.282 0.000 1.117 83 F CA -0.445 57.692 58.000 0.229 0.000 1.037 83 F CB 0.869 40.005 39.000 0.227 0.000 1.192 83 F HN 0.860 nan 8.300 nan 0.000 0.452 84 D N 4.130 124.431 120.400 -0.165 0.000 2.193 84 D HA 0.635 5.275 4.640 -0.000 0.000 0.249 84 D C -1.347 174.791 176.300 -0.269 0.000 1.034 84 D CA -0.175 53.818 54.000 -0.013 0.000 0.902 84 D CB 1.696 42.604 40.800 0.181 0.000 1.182 84 D HN 0.335 nan 8.370 nan 0.000 0.436 85 V N 1.600 121.495 119.914 -0.033 0.000 2.841 85 V HA 0.804 4.924 4.120 -0.000 0.000 0.310 85 V C -0.617 175.580 176.094 0.172 0.000 1.090 85 V CA -0.882 61.389 62.300 -0.049 0.000 0.930 85 V CB 1.687 33.390 31.823 -0.200 0.000 1.014 85 V HN 0.733 nan 8.190 nan 0.000 0.425 86 A N 3.567 126.495 122.820 0.180 0.000 2.356 86 A HA 0.905 5.224 4.320 -0.000 0.000 0.310 86 A C -1.232 176.545 177.584 0.321 0.000 1.075 86 A CA -0.558 51.630 52.037 0.252 0.000 0.746 86 A CB 1.819 20.889 19.000 0.117 0.000 1.221 86 A HN 0.712 nan 8.150 nan 0.000 0.443 87 V N 2.494 122.609 119.914 0.336 0.000 2.487 87 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 87 V C -0.632 175.486 176.094 0.040 0.000 1.028 87 V CA -0.700 61.721 62.300 0.202 0.000 0.860 87 V CB 1.826 33.690 31.823 0.069 0.000 0.991 87 V HN 0.946 nan 8.190 nan 0.000 0.427 88 D N 4.669 124.957 120.400 -0.186 0.000 2.339 88 D HA 0.213 4.853 4.640 -0.000 0.000 0.256 88 D C 0.577 176.589 176.300 -0.481 0.000 1.214 88 D CA -0.054 53.466 54.000 -0.799 0.000 0.877 88 D CB 0.997 41.493 40.800 -0.506 0.000 1.111 88 D HN 0.634 nan 8.370 nan 0.000 0.478 89 I N 0.588 120.905 120.570 -0.420 0.000 3.707 89 I HA 0.339 4.509 4.170 -0.000 0.000 0.330 89 I C -0.117 176.076 176.117 0.128 0.000 1.572 89 I CA -0.759 60.481 61.300 -0.099 0.000 1.104 89 I CB 0.211 38.030 38.000 -0.301 0.000 1.240 89 I HN -0.103 nan 8.210 nan 0.000 0.475 90 R N 1.885 122.421 120.500 0.060 0.000 2.210 90 R HA 0.312 4.652 4.340 -0.000 0.000 0.338 90 R C 0.667 176.889 176.300 -0.130 0.000 1.062 90 R CA -0.334 55.739 56.100 -0.044 0.000 0.902 90 R CB 1.174 31.412 30.300 -0.104 0.000 1.050 90 R HN 0.269 nan 8.270 nan 0.000 0.461 91 K N 1.513 121.624 120.400 -0.482 0.000 2.160 91 K HA -0.172 4.147 4.320 -0.000 0.000 0.206 91 K C 0.904 177.181 176.600 -0.538 0.000 1.047 91 K CA 1.170 56.868 56.287 -0.981 0.000 0.930 91 K CB 0.236 32.350 32.500 -0.644 0.000 0.720 91 K HN 0.462 nan 8.250 nan 0.000 0.450 92 E N 0.675 120.714 120.200 -0.267 0.000 2.489 92 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 92 E C 0.142 176.694 176.600 -0.080 0.000 1.057 92 E CA 0.107 56.417 56.400 -0.150 0.000 0.866 92 E CB 0.441 30.080 29.700 -0.101 0.000 0.916 92 E HN 0.027 nan 8.360 nan 0.000 0.500 93 S N 2.121 117.788 115.700 -0.054 0.000 2.545 93 S HA 0.151 4.621 4.470 -0.000 0.000 0.275 93 S C -1.390 173.237 174.600 0.045 0.000 1.299 93 S CA -1.474 56.730 58.200 0.007 0.000 1.048 93 S CB 1.116 64.322 63.200 0.009 0.000 0.938 93 S HN -0.116 nan 8.310 nan 0.000 0.496 94 P HA -0.071 nan 4.420 nan 0.000 0.221 94 P C 0.795 178.121 177.300 0.045 0.000 1.145 94 P CA 1.165 64.285 63.100 0.034 0.000 0.795 94 P CB -0.339 31.373 31.700 0.021 0.000 0.775 95 T N -5.287 109.296 114.554 0.048 0.000 3.129 95 T HA 0.164 4.514 4.350 -0.000 0.000 0.267 95 T C 0.263 174.975 174.700 0.021 0.000 1.018 95 T CA -0.790 61.328 62.100 0.029 0.000 0.903 95 T CB -1.026 67.858 68.868 0.026 0.000 1.067 95 T HN -0.164 nan 8.240 nan 0.000 0.549 96 F N 3.061 122.960 119.950 -0.085 0.000 2.635 96 F HA 0.348 4.875 4.527 -0.000 0.000 0.379 96 F C 1.527 177.287 175.800 -0.068 0.000 1.094 96 F CA 1.201 59.135 58.000 -0.111 0.000 1.300 96 F CB -0.226 38.715 39.000 -0.098 0.000 1.035 96 F HN 0.453 nan 8.300 nan 0.000 0.581 97 G N 3.610 111.831 108.800 -0.966 0.000 2.234 97 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 97 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 97 G C 0.335 175.102 174.900 -0.222 0.000 0.987 97 G CA 0.347 45.029 45.100 -0.697 0.000 0.625 97 G HN 0.769 nan 8.290 nan 0.000 0.532 98 Q N -0.143 119.576 119.800 -0.135 0.000 2.312 98 Q HA 0.543 4.883 4.340 -0.000 0.000 0.236 98 Q C 0.403 176.457 176.000 0.089 0.000 0.965 98 Q CA -0.125 55.662 55.803 -0.026 0.000 0.894 98 Q CB 0.842 29.534 28.738 -0.078 0.000 1.225 98 Q HN 0.649 nan 8.270 nan 0.000 0.478 99 W N -0.212 121.052 121.300 -0.059 0.000 2.975 99 W HA 0.729 5.389 4.660 -0.000 0.000 0.342 99 W C -1.906 174.589 176.519 -0.040 0.000 1.168 99 W CA -1.009 56.311 57.345 -0.041 0.000 1.141 99 W CB 0.331 29.739 29.460 -0.088 0.000 1.445 99 W HN 0.291 nan 8.180 nan 0.000 0.560 100 V N 1.452 121.461 119.914 0.159 0.000 2.709 100 V HA 0.785 4.905 4.120 -0.000 0.000 0.308 100 V C -0.021 176.155 176.094 0.137 0.000 1.062 100 V CA -0.528 61.760 62.300 -0.019 0.000 0.901 100 V CB 1.688 33.486 31.823 -0.042 0.000 1.003 100 V HN 0.830 nan 8.190 nan 0.000 0.425 101 G N 2.947 111.794 108.800 0.078 0.000 2.590 101 G HA2 0.696 4.655 3.960 -0.000 0.000 0.310 101 G HA3 0.696 4.655 3.960 -0.000 0.000 0.310 101 G C -1.560 173.169 174.900 -0.285 0.000 1.347 101 G CA -0.501 44.447 45.100 -0.253 0.000 0.963 101 G HN 0.591 nan 8.290 nan 0.000 0.494 102 V N 2.257 121.915 119.914 -0.428 0.000 2.760 102 V HA 0.392 4.512 4.120 -0.000 0.000 0.309 102 V C -0.865 175.180 176.094 -0.082 0.000 1.077 102 V CA -1.454 60.761 62.300 -0.142 0.000 0.910 102 V CB 2.183 33.970 31.823 -0.059 0.000 1.008 102 V HN 0.699 nan 8.190 nan 0.000 0.424 103 N N 4.182 122.941 118.700 0.098 0.000 2.430 103 N HA 0.488 5.228 4.740 -0.000 0.000 0.265 103 N C -0.935 174.634 175.510 0.099 0.000 1.100 103 N CA -0.045 53.105 53.050 0.166 0.000 0.961 103 N CB 1.418 40.027 38.487 0.202 0.000 1.075 103 N HN 0.526 nan 8.380 nan 0.000 0.478 104 L N 1.460 122.747 121.223 0.107 0.000 2.333 104 L HA 0.487 4.827 4.340 -0.000 0.000 0.280 104 L C 0.339 177.258 176.870 0.082 0.000 1.004 104 L CA -0.594 54.289 54.840 0.072 0.000 0.820 104 L CB 1.517 43.615 42.059 0.066 0.000 1.247 104 L HN 0.523 nan 8.230 nan 0.000 0.416 105 S N 1.068 116.800 115.700 0.053 0.000 2.651 105 S HA 0.669 5.139 4.470 -0.000 0.000 0.279 105 S C 0.489 175.113 174.600 0.040 0.000 1.148 105 S CA -0.138 58.099 58.200 0.062 0.000 0.837 105 S CB 1.833 65.074 63.200 0.069 0.000 1.138 105 S HN 0.605 nan 8.310 nan 0.000 0.478 106 A N 0.505 123.362 122.820 0.061 0.000 1.933 106 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 106 A C 1.974 179.585 177.584 0.045 0.000 1.175 106 A CA 1.832 53.911 52.037 0.070 0.000 0.628 106 A CB -1.067 17.994 19.000 0.100 0.000 0.814 106 A HN 0.968 nan 8.150 nan 0.000 0.444 107 E N 0.576 120.799 120.200 0.038 0.000 2.028 107 E HA -0.231 4.119 4.350 -0.000 0.000 0.190 107 E C 1.732 178.304 176.600 -0.046 0.000 0.984 107 E CA 1.411 57.817 56.400 0.010 0.000 0.800 107 E CB -0.209 29.509 29.700 0.029 0.000 0.758 107 E HN 0.750 nan 8.360 nan 0.000 0.448 108 N N 0.586 119.266 118.700 -0.033 0.000 2.494 108 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 108 N C 0.043 175.486 175.510 -0.112 0.000 1.076 108 N CA 0.941 53.954 53.050 -0.062 0.000 0.908 108 N CB -0.049 38.423 38.487 -0.023 0.000 0.967 108 N HN 0.123 nan 8.380 nan 0.000 0.449 109 K N -1.119 119.214 120.400 -0.113 0.000 3.193 109 K HA -0.246 4.074 4.320 -0.000 0.000 0.294 109 K C -0.581 175.965 176.600 -0.091 0.000 1.185 109 K CA 0.661 56.861 56.287 -0.146 0.000 0.866 109 K CB -1.221 31.050 32.500 -0.381 0.000 1.227 109 K HN 0.432 nan 8.250 nan 0.000 0.467 110 R N 1.225 121.692 120.500 -0.054 0.000 2.694 110 R HA 0.147 4.487 4.340 -0.000 0.000 0.268 110 R C 0.279 176.567 176.300 -0.020 0.000 1.061 110 R CA 0.370 56.453 56.100 -0.029 0.000 1.133 110 R CB 0.429 30.723 30.300 -0.010 0.000 1.020 110 R HN 0.180 nan 8.270 nan 0.000 0.475 111 Q N 1.136 120.935 119.800 -0.003 0.000 2.413 111 Q HA 0.482 4.822 4.340 -0.000 0.000 0.276 111 Q C -1.430 174.595 176.000 0.041 0.000 1.099 111 Q CA -1.124 54.676 55.803 -0.004 0.000 0.814 111 Q CB 2.429 31.171 28.738 0.006 0.000 1.379 111 Q HN 0.194 nan 8.270 nan 0.000 0.436 112 L N 1.747 122.999 121.223 0.050 0.000 2.381 112 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 112 L C -1.794 175.188 176.870 0.188 0.000 0.988 112 L CA -0.246 54.650 54.840 0.094 0.000 0.824 112 L CB 1.421 43.512 42.059 0.054 0.000 1.263 112 L HN 0.744 nan 8.230 nan 0.000 0.410 113 W N 8.238 129.552 121.300 0.023 0.000 2.349 113 W HA 0.577 5.237 4.660 0.000 0.000 0.309 113 W C -1.585 174.919 176.519 -0.026 0.000 1.083 113 W CA -0.928 56.465 57.345 0.080 0.000 1.224 113 W CB 1.169 30.772 29.460 0.239 0.000 1.256 113 W HN 0.423 nan 8.180 nan 0.000 0.461 114 I N 9.354 129.634 120.570 -0.483 0.000 2.437 114 I HA 0.228 4.398 4.170 -0.000 0.000 0.279 114 I C -2.044 173.441 176.117 -1.054 0.000 1.028 114 I CA -2.267 58.585 61.300 -0.747 0.000 1.142 114 I CB 1.405 39.217 38.000 -0.314 0.000 1.266 114 I HN 0.136 nan 8.210 nan 0.000 0.461 115 P HA 0.092 nan 4.420 nan 0.000 0.271 115 P C -0.596 176.600 177.300 -0.174 0.000 1.244 115 P CA -0.399 62.193 63.100 -0.846 0.000 0.793 115 P CB 0.497 31.909 31.700 -0.480 0.000 0.984 116 E N -0.147 120.039 120.200 -0.023 0.000 2.413 116 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 116 E C 1.278 178.000 176.600 0.203 0.000 1.015 116 E CA 1.443 57.903 56.400 0.100 0.000 0.916 116 E CB -0.519 29.230 29.700 0.081 0.000 0.947 116 E HN 0.738 nan 8.360 nan 0.000 0.440 117 G N 1.049 109.952 108.800 0.171 0.000 2.184 117 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.206 117 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.206 117 G C -0.347 174.442 174.900 -0.185 0.000 0.995 117 G CA -0.612 44.499 45.100 0.019 0.000 0.651 117 G HN 0.289 nan 8.290 nan 0.000 0.511 118 F N 0.794 120.738 119.950 -0.009 0.000 2.598 118 F HA 0.858 5.385 4.527 -0.000 0.000 0.327 118 F C 0.481 176.320 175.800 0.064 0.000 1.057 118 F CA -0.544 57.454 58.000 -0.004 0.000 0.957 118 F CB 2.030 41.017 39.000 -0.022 0.000 1.278 118 F HN 0.301 nan 8.300 nan 0.000 0.484 119 A N 0.639 123.600 122.820 0.236 0.000 2.320 119 A HA 0.587 4.907 4.320 -0.000 0.000 0.334 119 A C -1.346 176.451 177.584 0.355 0.000 1.147 119 A CA -0.400 51.813 52.037 0.292 0.000 0.820 119 A CB 0.947 20.050 19.000 0.173 0.000 1.218 119 A HN 0.898 nan 8.150 nan 0.000 0.482 120 H N 0.112 119.333 119.070 0.251 0.000 2.731 120 H HA 0.705 5.261 4.556 -0.000 0.000 0.368 120 H C -0.333 175.082 175.328 0.145 0.000 1.168 120 H CA -0.057 56.120 56.048 0.214 0.000 1.181 120 H CB 2.164 32.077 29.762 0.252 0.000 1.743 120 H HN 1.041 nan 8.280 nan 0.000 0.547 121 G N 1.800 110.266 108.800 -0.557 0.000 2.601 121 G HA2 0.443 4.403 3.960 -0.000 0.000 0.291 121 G HA3 0.443 4.403 3.960 -0.000 0.000 0.291 121 G C -2.080 172.699 174.900 -0.201 0.000 1.456 121 G CA -0.471 44.360 45.100 -0.449 0.000 0.804 121 G HN 0.629 nan 8.290 nan 0.000 0.499 122 F N -1.438 118.386 119.950 -0.209 0.000 2.744 122 F HA 0.786 5.313 4.527 -0.000 0.000 0.311 122 F C -1.597 174.224 175.800 0.036 0.000 1.144 122 F CA -1.379 56.612 58.000 -0.015 0.000 0.938 122 F CB 1.197 40.045 39.000 -0.254 0.000 1.292 122 F HN 0.533 nan 8.300 nan 0.000 0.444 123 V N 0.981 121.182 119.914 0.478 0.000 2.680 123 V HA 0.592 4.711 4.120 -0.000 0.000 0.309 123 V C -0.362 175.957 176.094 0.375 0.000 1.052 123 V CA -0.786 61.678 62.300 0.273 0.000 0.908 123 V CB 2.044 34.111 31.823 0.407 0.000 1.001 123 V HN 0.943 nan 8.190 nan 0.000 0.431 124 T N 4.972 119.650 114.554 0.208 0.000 2.794 124 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 124 T C 1.028 175.814 174.700 0.144 0.000 0.949 124 T CA -0.071 62.147 62.100 0.196 0.000 1.101 124 T CB 0.717 69.648 68.868 0.105 0.000 0.905 124 T HN 0.470 nan 8.240 nan 0.000 0.516 125 L N 2.028 123.352 121.223 0.167 0.000 2.425 125 L HA 0.140 4.479 4.340 -0.000 0.000 0.215 125 L C 1.694 178.617 176.870 0.088 0.000 1.065 125 L CA -0.013 54.909 54.840 0.136 0.000 0.842 125 L CB -0.134 42.026 42.059 0.168 0.000 1.033 125 L HN 0.602 nan 8.230 nan 0.000 0.474 126 S N -0.931 114.827 115.700 0.097 0.000 2.655 126 S HA 0.045 4.515 4.470 -0.000 0.000 0.265 126 S C 0.970 175.595 174.600 0.042 0.000 1.240 126 S CA -0.517 57.733 58.200 0.084 0.000 0.986 126 S CB 1.489 64.758 63.200 0.116 0.000 0.985 126 S HN 0.225 nan 8.310 nan 0.000 0.562 127 E N -0.309 119.923 120.200 0.054 0.000 2.114 127 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 127 E C -0.715 175.764 176.600 -0.203 0.000 1.008 127 E CA 1.371 57.764 56.400 -0.012 0.000 0.810 127 E CB 0.015 29.807 29.700 0.154 0.000 0.739 127 E HN 0.679 nan 8.360 nan 0.000 0.456 128 Y N -2.119 118.219 120.300 0.062 0.000 2.571 128 Y HA 0.599 5.149 4.550 -0.000 0.000 0.341 128 Y C -0.613 175.348 175.900 0.101 0.000 1.076 128 Y CA -0.604 57.541 58.100 0.075 0.000 1.029 128 Y CB 2.247 40.749 38.460 0.069 0.000 1.308 128 Y HN -0.016 nan 8.280 nan 0.000 0.461 129 A N 1.344 124.336 122.820 0.287 0.000 2.486 129 A HA 0.756 5.076 4.320 -0.000 0.000 0.300 129 A C -1.500 176.245 177.584 0.268 0.000 1.048 129 A CA -0.846 51.337 52.037 0.243 0.000 0.696 129 A CB 1.481 20.611 19.000 0.217 0.000 1.278 129 A HN 0.718 nan 8.150 nan 0.000 0.405 130 E N 1.040 121.383 120.200 0.238 0.000 2.129 130 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 130 E C -1.823 174.899 176.600 0.203 0.000 0.900 130 E CA -0.230 56.330 56.400 0.267 0.000 0.755 130 E CB 2.016 31.883 29.700 0.278 0.000 1.117 130 E HN 0.498 nan 8.360 nan 0.000 0.410 131 F N 3.965 123.946 119.950 0.053 0.000 2.436 131 F HA 0.442 4.969 4.527 -0.000 0.000 0.340 131 F C -1.059 174.780 175.800 0.065 0.000 1.113 131 F CA -0.631 57.337 58.000 -0.053 0.000 1.022 131 F CB 0.667 39.531 39.000 -0.227 0.000 1.128 131 F HN 0.289 nan 8.300 nan 0.000 0.466 132 L N 6.417 127.444 121.223 -0.327 0.000 2.354 132 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 132 L C -1.494 175.307 176.870 -0.116 0.000 1.005 132 L CA -1.211 53.541 54.840 -0.147 0.000 0.819 132 L CB 1.974 43.864 42.059 -0.280 0.000 1.311 132 L HN 0.616 nan 8.230 nan 0.000 0.423 133 Y N -0.392 119.775 120.300 -0.222 0.000 2.521 133 Y HA 0.596 5.146 4.550 -0.000 0.000 0.332 133 Y C -1.418 174.429 175.900 -0.088 0.000 1.121 133 Y CA -1.782 56.215 58.100 -0.173 0.000 1.037 133 Y CB 0.948 39.427 38.460 0.032 0.000 1.330 133 Y HN 0.373 nan 8.280 nan 0.000 0.452 134 K N 2.148 122.476 120.400 -0.120 0.000 2.207 134 K HA 0.950 5.270 4.320 -0.000 0.000 0.255 134 K C -0.988 175.724 176.600 0.186 0.000 0.941 134 K CA -0.999 55.169 56.287 -0.197 0.000 0.825 134 K CB 2.389 34.418 32.500 -0.785 0.000 1.119 134 K HN 0.911 nan 8.250 nan 0.000 0.430 135 A N 0.529 123.535 122.820 0.309 0.000 2.401 135 A HA 0.362 4.681 4.320 -0.000 0.000 0.310 135 A C 0.667 178.357 177.584 0.176 0.000 1.075 135 A CA -0.715 51.506 52.037 0.306 0.000 0.746 135 A CB 1.050 20.133 19.000 0.140 0.000 1.277 135 A HN 0.814 nan 8.150 nan 0.000 0.425 136 T N -0.944 113.609 114.554 -0.002 0.000 3.085 136 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 136 T C 0.530 175.104 174.700 -0.210 0.000 1.127 136 T CA 0.747 62.707 62.100 -0.234 0.000 1.103 136 T CB -0.282 68.461 68.868 -0.208 0.000 0.921 136 T HN 0.510 nan 8.240 nan 0.000 0.510 137 N N -0.386 118.195 118.700 -0.198 0.000 2.484 137 N HA 0.292 5.032 4.740 -0.000 0.000 0.269 137 N C -1.790 173.575 175.510 -0.242 0.000 1.237 137 N CA -0.718 52.179 53.050 -0.255 0.000 0.838 137 N CB 1.582 40.002 38.487 -0.112 0.000 1.593 137 N HN 0.084 nan 8.380 nan 0.000 0.485 138 Y N 0.882 121.195 120.300 0.021 0.000 2.480 138 Y HA 0.109 4.659 4.550 -0.000 0.000 0.338 138 Y C 0.368 176.303 175.900 0.059 0.000 1.220 138 Y CA 0.415 58.559 58.100 0.074 0.000 1.430 138 Y CB 0.170 38.678 38.460 0.079 0.000 1.311 138 Y HN 0.307 nan 8.280 nan 0.000 0.575 139 Y N 1.262 121.695 120.300 0.223 0.000 2.465 139 Y HA 0.235 4.785 4.550 -0.000 0.000 0.331 139 Y C 0.423 176.397 175.900 0.122 0.000 1.102 139 Y CA -0.038 58.153 58.100 0.152 0.000 1.358 139 Y CB 0.679 39.224 38.460 0.142 0.000 1.213 139 Y HN 0.515 nan 8.280 nan 0.000 0.525 140 S N 5.020 120.836 115.700 0.193 0.000 2.756 140 S HA 0.336 4.805 4.470 -0.000 0.000 0.303 140 S C -2.091 172.559 174.600 0.084 0.000 1.135 140 S CA -1.584 56.690 58.200 0.123 0.000 1.066 140 S CB 2.123 65.377 63.200 0.090 0.000 1.008 140 S HN 0.421 nan 8.310 nan 0.000 0.482 141 P HA -0.241 nan 4.420 nan 0.000 0.216 141 P C 1.637 178.943 177.300 0.009 0.000 1.154 141 P CA 2.033 65.153 63.100 0.034 0.000 0.865 141 P CB -0.264 31.451 31.700 0.026 0.000 0.789 142 S N -0.611 115.098 115.700 0.014 0.000 2.440 142 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 142 S C 1.940 176.535 174.600 -0.007 0.000 1.010 142 S CA 1.467 59.670 58.200 0.005 0.000 0.972 142 S CB -1.222 61.985 63.200 0.012 0.000 0.774 142 S HN 0.154 nan 8.310 nan 0.000 0.501 143 S N 1.087 116.781 115.700 -0.009 0.000 2.535 143 S HA 0.171 4.641 4.470 -0.000 0.000 0.214 143 S C 0.404 174.941 174.600 -0.105 0.000 0.980 143 S CA -0.340 57.840 58.200 -0.034 0.000 0.907 143 S CB -0.089 63.105 63.200 -0.009 0.000 0.790 143 S HN 0.598 nan 8.310 nan 0.000 0.510 144 E N 1.136 121.277 120.200 -0.097 0.000 2.521 144 E HA 0.249 4.599 4.350 -0.000 0.000 0.270 144 E C 0.296 176.690 176.600 -0.343 0.000 1.082 144 E CA 0.278 56.575 56.400 -0.172 0.000 0.997 144 E CB 0.270 29.905 29.700 -0.109 0.000 0.990 144 E HN 0.381 nan 8.360 nan 0.000 0.458 145 G N 0.174 108.635 108.800 -0.564 0.000 2.746 145 G HA2 0.475 4.435 3.960 -0.000 0.000 0.297 145 G HA3 0.475 4.435 3.960 -0.000 0.000 0.297 145 G C -1.209 173.444 174.900 -0.411 0.000 1.426 145 G CA -0.386 44.137 45.100 -0.963 0.000 0.989 145 G HN 0.485 nan 8.290 nan 0.000 0.520 146 S N 0.054 115.810 115.700 0.094 0.000 2.579 146 S HA 0.848 5.318 4.470 -0.000 0.000 0.272 146 S C -1.061 173.758 174.600 0.364 0.000 1.141 146 S CA -0.851 57.549 58.200 0.334 0.000 0.843 146 S CB 1.945 65.303 63.200 0.264 0.000 1.122 146 S HN 0.722 nan 8.310 nan 0.000 0.468 147 I N 1.575 122.320 120.570 0.292 0.000 2.619 147 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 147 I C -1.069 175.132 176.117 0.140 0.000 1.100 147 I CA -1.044 60.370 61.300 0.190 0.000 1.043 147 I CB 2.012 40.103 38.000 0.151 0.000 1.239 147 I HN 0.651 nan 8.210 nan 0.000 0.420 148 L N 7.280 128.555 121.223 0.086 0.000 2.559 148 L HA -0.025 4.314 4.340 -0.000 0.000 0.274 148 L C 1.242 178.124 176.870 0.021 0.000 1.205 148 L CA 0.365 55.237 54.840 0.054 0.000 0.907 148 L CB 0.185 42.217 42.059 -0.045 0.000 1.153 148 L HN 0.765 nan 8.230 nan 0.000 0.490 149 W N 4.501 125.783 121.300 -0.030 0.000 2.305 149 W HA -0.272 4.388 4.660 -0.000 0.000 0.308 149 W C 1.100 177.699 176.519 0.133 0.000 1.226 149 W CA 1.535 58.876 57.345 -0.006 0.000 1.253 149 W CB -1.187 28.077 29.460 -0.326 0.000 1.146 149 W HN 0.833 nan 8.180 nan 0.000 0.507 150 N N 1.331 119.322 118.700 -1.181 0.000 2.322 150 N HA -0.070 4.670 4.740 -0.000 0.000 0.216 150 N C -0.100 175.128 175.510 -0.471 0.000 1.144 150 N CA 0.260 52.719 53.050 -0.985 0.000 0.830 150 N CB -0.932 36.512 38.487 -1.739 0.000 1.034 150 N HN 0.111 nan 8.380 nan 0.000 0.484 151 D N 1.686 121.912 120.400 -0.289 0.000 2.520 151 D HA -0.127 4.513 4.640 -0.000 0.000 0.243 151 D C 0.786 176.997 176.300 -0.147 0.000 1.160 151 D CA 0.200 54.094 54.000 -0.176 0.000 0.877 151 D CB 1.036 41.774 40.800 -0.103 0.000 1.150 151 D HN 0.215 nan 8.370 nan 0.000 0.494 152 E N 3.903 124.028 120.200 -0.124 0.000 2.150 152 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 152 E C 1.533 178.098 176.600 -0.059 0.000 0.985 152 E CA 0.988 57.334 56.400 -0.089 0.000 0.814 152 E CB -0.066 29.591 29.700 -0.073 0.000 0.752 152 E HN 0.626 nan 8.360 nan 0.000 0.466 153 A N 1.094 123.880 122.820 -0.056 0.000 1.902 153 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 153 A C 2.331 179.888 177.584 -0.046 0.000 1.181 153 A CA 1.398 53.409 52.037 -0.043 0.000 0.623 153 A CB -0.470 18.503 19.000 -0.046 0.000 0.818 153 A HN 0.312 nan 8.150 nan 0.000 0.443 154 I N -1.259 119.270 120.570 -0.069 0.000 2.339 154 I HA 0.074 4.244 4.170 -0.000 0.000 0.245 154 I C 1.699 177.802 176.117 -0.023 0.000 1.096 154 I CA 0.809 62.083 61.300 -0.043 0.000 1.408 154 I CB -0.524 37.416 38.000 -0.100 0.000 1.092 154 I HN 0.463 nan 8.210 nan 0.000 0.423 155 G N 2.742 111.471 108.800 -0.120 0.000 2.314 155 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 155 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 155 G C 0.111 174.792 174.900 -0.366 0.000 1.059 155 G CA -0.169 44.852 45.100 -0.132 0.000 0.982 155 G HN 0.336 nan 8.290 nan 0.000 0.505 156 I N -0.246 119.832 120.570 -0.820 0.000 2.752 156 I HA 0.096 4.265 4.170 -0.000 0.000 0.287 156 I C 0.941 176.446 176.117 -1.019 0.000 1.188 156 I CA 0.476 60.748 61.300 -1.714 0.000 1.427 156 I CB 0.555 37.606 38.000 -1.581 0.000 1.365 156 I HN 0.236 nan 8.210 nan 0.000 0.585 157 E N 5.766 125.367 120.200 -0.998 0.000 1.986 157 E HA 0.140 4.490 4.350 -0.000 0.000 0.264 157 E C -1.408 174.865 176.600 -0.544 0.000 1.023 157 E CA -0.388 55.781 56.400 -0.384 0.000 0.834 157 E CB 0.458 30.165 29.700 0.011 0.000 1.111 157 E HN 0.344 nan 8.360 nan 0.000 0.417 158 W N 3.413 124.426 121.300 -0.478 0.000 2.266 158 W HA 0.193 4.853 4.660 -0.000 0.000 0.317 158 W C -1.413 174.569 176.519 -0.895 0.000 1.310 158 W CA -1.822 55.049 57.345 -0.789 0.000 1.207 158 W CB 0.217 29.044 29.460 -1.055 0.000 1.199 158 W HN 0.502 nan 8.180 nan 0.000 0.544 159 P HA -0.171 nan 4.420 nan 0.000 0.223 159 P C -0.108 177.054 177.300 -0.230 0.000 1.144 159 P CA 1.057 63.879 63.100 -0.463 0.000 0.783 159 P CB -0.123 31.284 31.700 -0.488 0.000 0.771 160 F N -1.423 118.518 119.950 -0.016 0.000 2.380 160 F HA 0.523 5.050 4.527 -0.000 0.000 0.321 160 F C 1.415 177.222 175.800 0.011 0.000 1.103 160 F CA -1.075 56.917 58.000 -0.014 0.000 1.067 160 F CB -0.145 38.827 39.000 -0.047 0.000 1.265 160 F HN -0.286 nan 8.300 nan 0.000 0.517 161 S N -1.103 114.804 115.700 0.345 0.000 2.527 161 S HA 0.193 4.663 4.470 -0.000 0.000 0.227 161 S C 0.412 175.154 174.600 0.237 0.000 1.059 161 S CA -0.275 58.065 58.200 0.234 0.000 0.919 161 S CB -0.575 62.693 63.200 0.113 0.000 0.805 161 S HN 0.755 nan 8.310 nan 0.000 0.500 162 Q N 0.845 120.730 119.800 0.141 0.000 2.535 162 Q HA 0.434 4.774 4.340 -0.000 0.000 0.228 162 Q C -0.588 175.325 176.000 -0.146 0.000 1.062 162 Q CA -0.142 55.642 55.803 -0.030 0.000 0.967 162 Q CB 0.474 29.128 28.738 -0.138 0.000 1.273 162 Q HN 0.391 nan 8.270 nan 0.000 0.554 163 L N 2.951 124.056 121.223 -0.198 0.000 2.349 163 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 163 L C -1.863 174.626 176.870 -0.636 0.000 1.115 163 L CA -1.958 52.706 54.840 -0.295 0.000 0.820 163 L CB 0.364 42.340 42.059 -0.139 0.000 1.135 163 L HN 0.416 nan 8.230 nan 0.000 0.445 164 P HA 0.089 nan 4.420 nan 0.000 0.275 164 P C -1.052 175.824 177.300 -0.706 0.000 1.228 164 P CA -0.501 61.929 63.100 -1.116 0.000 0.786 164 P CB 0.740 31.510 31.700 -1.549 0.000 0.927 165 E N 2.174 122.049 120.200 -0.542 0.000 2.166 165 E HA 0.235 4.584 4.350 -0.000 0.000 0.279 165 E C -0.198 176.169 176.600 -0.388 0.000 1.095 165 E CA -0.195 55.979 56.400 -0.377 0.000 0.888 165 E CB 0.200 29.728 29.700 -0.288 0.000 1.041 165 E HN 0.379 nan 8.360 nan 0.000 0.414 166 L N 1.745 122.762 121.223 -0.344 0.000 2.334 166 L HA 0.366 4.706 4.340 -0.000 0.000 0.270 166 L C 0.666 177.425 176.870 -0.184 0.000 1.018 166 L CA -0.993 53.666 54.840 -0.303 0.000 0.811 166 L CB 1.562 43.437 42.059 -0.307 0.000 1.271 166 L HN 0.455 nan 8.230 nan 0.000 0.443 167 S N 0.306 115.921 115.700 -0.143 0.000 2.617 167 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 167 S C 1.048 175.612 174.600 -0.060 0.000 1.292 167 S CA -0.126 58.022 58.200 -0.087 0.000 1.010 167 S CB 1.587 64.751 63.200 -0.059 0.000 0.944 167 S HN 0.725 nan 8.310 nan 0.000 0.536 168 A N 2.019 124.813 122.820 -0.043 0.000 1.892 168 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 168 A C 2.152 179.731 177.584 -0.009 0.000 1.188 168 A CA 1.821 53.843 52.037 -0.026 0.000 0.631 168 A CB -0.955 18.032 19.000 -0.022 0.000 0.822 168 A HN 0.929 nan 8.150 nan 0.000 0.447 169 K N -0.613 119.784 120.400 -0.005 0.000 2.057 169 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 169 K C 1.419 178.045 176.600 0.044 0.000 1.049 169 K CA 1.435 57.730 56.287 0.014 0.000 0.931 169 K CB -0.229 32.273 32.500 0.004 0.000 0.714 169 K HN 0.433 nan 8.250 nan 0.000 0.440 170 D N 0.570 120.997 120.400 0.045 0.000 2.194 170 D HA -0.045 4.595 4.640 -0.000 0.000 0.204 170 D C 1.815 178.156 176.300 0.068 0.000 0.964 170 D CA 0.872 54.915 54.000 0.071 0.000 0.846 170 D CB -0.029 40.781 40.800 0.017 0.000 0.962 170 D HN 0.169 nan 8.370 nan 0.000 0.490 171 A N 0.899 123.736 122.820 0.028 0.000 2.019 171 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 171 A C 2.089 179.714 177.584 0.068 0.000 1.164 171 A CA 1.634 53.704 52.037 0.054 0.000 0.644 171 A CB -0.243 18.759 19.000 0.003 0.000 0.805 171 A HN 0.205 nan 8.150 nan 0.000 0.449 172 A N -0.829 122.021 122.820 0.050 0.000 2.307 172 A HA 0.634 4.954 4.320 -0.000 0.000 0.218 172 A C 1.168 178.787 177.584 0.057 0.000 1.228 172 A CA 0.522 52.586 52.037 0.045 0.000 0.857 172 A CB -0.783 18.234 19.000 0.029 0.000 0.897 172 A HN 0.898 nan 8.150 nan 0.000 0.495 173 A N 1.867 124.735 122.820 0.081 0.000 2.498 173 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 173 A C -1.840 175.790 177.584 0.077 0.000 1.068 173 A CA -0.782 51.312 52.037 0.096 0.000 0.766 173 A CB -0.156 18.923 19.000 0.132 0.000 1.003 173 A HN 0.369 nan 8.150 nan 0.000 0.497 174 P HA 0.313 nan 4.420 nan 0.000 0.276 174 P C -0.461 176.873 177.300 0.057 0.000 1.261 174 P CA -0.353 62.786 63.100 0.065 0.000 0.800 174 P CB 0.613 32.360 31.700 0.077 0.000 1.066 175 L N 0.830 122.073 121.223 0.033 0.000 2.439 175 L HA 0.066 4.406 4.340 -0.000 0.000 0.261 175 L C 2.260 179.151 176.870 0.034 0.000 1.153 175 L CA -0.707 54.141 54.840 0.013 0.000 0.808 175 L CB 0.082 42.136 42.059 -0.007 0.000 1.126 175 L HN 0.307 nan 8.230 nan 0.000 0.460 176 L N 1.389 122.620 121.223 0.013 0.000 1.997 176 L HA -0.318 4.021 4.340 -0.000 0.000 0.227 176 L C 1.933 178.840 176.870 0.061 0.000 1.087 176 L CA 2.187 57.038 54.840 0.018 0.000 0.797 176 L CB -0.703 41.335 42.059 -0.035 0.000 0.902 176 L HN 0.709 nan 8.230 nan 0.000 0.441 177 D N -1.095 119.340 120.400 0.059 0.000 2.103 177 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 177 D C 2.095 178.438 176.300 0.071 0.000 0.997 177 D CA 1.724 55.769 54.000 0.074 0.000 0.833 177 D CB -0.234 40.598 40.800 0.054 0.000 0.961 177 D HN 0.611 nan 8.370 nan 0.000 0.447 178 Q N 0.195 120.032 119.800 0.060 0.000 1.956 178 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 178 Q C 2.127 178.183 176.000 0.094 0.000 0.998 178 Q CA 2.247 58.089 55.803 0.065 0.000 0.855 178 Q CB -0.358 28.413 28.738 0.055 0.000 0.928 178 Q HN 0.212 nan 8.270 nan 0.000 0.418 179 A N 0.675 123.565 122.820 0.117 0.000 1.984 179 A HA -0.241 4.078 4.320 -0.000 0.000 0.224 179 A C 1.863 179.583 177.584 0.226 0.000 1.256 179 A CA 2.161 54.311 52.037 0.188 0.000 0.679 179 A CB -0.987 18.142 19.000 0.216 0.000 0.829 179 A HN 0.552 nan 8.150 nan 0.000 0.483 180 L N -0.883 120.432 121.223 0.154 0.000 2.653 180 L HA 0.124 4.463 4.340 -0.000 0.000 0.231 180 L C 1.853 178.781 176.870 0.098 0.000 1.153 180 L CA -0.279 54.642 54.840 0.135 0.000 0.933 180 L CB -0.102 42.013 42.059 0.093 0.000 1.175 180 L HN 0.396 nan 8.230 nan 0.000 0.473 181 L N 1.107 122.384 121.223 0.091 0.000 1.987 181 L HA -0.296 4.044 4.340 -0.000 0.000 0.230 181 L C 2.493 179.393 176.870 0.049 0.000 1.089 181 L CA 2.853 57.730 54.840 0.060 0.000 0.802 181 L CB -0.775 41.319 42.059 0.057 0.000 0.905 181 L HN 0.494 nan 8.230 nan 0.000 0.441 182 T N -3.020 111.571 114.554 0.062 0.000 3.252 182 T HA 0.108 4.457 4.350 -0.000 0.000 0.250 182 T C 0.638 175.371 174.700 0.055 0.000 1.123 182 T CA -0.263 61.867 62.100 0.051 0.000 1.006 182 T CB -0.460 68.439 68.868 0.051 0.000 0.992 182 T HN 0.290 nan 8.240 nan 0.000 0.547 183 E N 0.000 120.237 120.200 0.062 0.000 2.725 183 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 183 E CA 0.000 56.433 56.400 0.055 0.000 0.976 183 E CB 0.000 29.752 29.700 0.087 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440