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 3nh1_1_D DATA FIRST_RESID 9 DATA SEQUENCE GLCDRFRGFY PVVIDVETAG FNAKTDALLE IAAITLKMDE QGWLMPDTTL DATA SEQUENCE HFHVEPFVGA NLQPEALAFN GIDPNDPDRG AVSEYEALHE IFKVVRKGIK DATA SEQUENCE ASGCNRAIMV AHNANFDHSF MMAAAERASL KRNPFHPFAT FDTAALAGLA DATA SEQUENCE LGQTVLSKAC QTAGMDFDST QAHSALYDTE RTAVLFCEIV NRWKRLGGWP DATA SEQUENCE LSAAE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 9 G C 0.000 174.918 174.900 0.029 0.000 0.946 9 G CA 0.000 45.118 45.100 0.030 0.000 0.502 10 L N 2.573 123.830 121.223 0.056 0.000 2.131 10 L HA 0.024 4.364 4.340 0.001 0.000 0.210 10 L C 2.900 179.827 176.870 0.096 0.000 1.092 10 L CA 2.733 57.622 54.840 0.081 0.000 0.759 10 L CB -0.691 41.461 42.059 0.156 0.000 0.903 10 L HN 0.614 nan 8.230 nan 0.000 0.435 11 C N -2.427 116.933 119.300 0.100 0.000 2.448 11 C HA 0.007 4.468 4.460 0.001 0.000 0.280 11 C C 1.873 176.902 174.990 0.066 0.000 1.398 11 C CA 0.284 59.363 59.018 0.103 0.000 1.774 11 C CB -1.296 26.493 27.740 0.081 0.000 1.888 11 C HN 0.541 nan 8.230 nan 0.000 0.519 12 D N 0.485 120.911 120.400 0.044 0.000 2.360 12 D HA 0.004 4.645 4.640 0.001 0.000 0.210 12 D C 2.190 178.509 176.300 0.031 0.000 1.047 12 D CA 0.281 54.315 54.000 0.058 0.000 0.854 12 D CB -0.184 40.666 40.800 0.085 0.000 0.936 12 D HN 0.385 nan 8.370 nan 0.000 0.514 13 R N 0.576 120.978 120.500 -0.163 0.000 2.075 13 R HA 0.003 4.344 4.340 0.001 0.000 0.226 13 R C 0.511 176.284 176.300 -0.878 0.000 1.114 13 R CA 0.990 56.689 56.100 -0.668 0.000 0.972 13 R CB -0.326 29.377 30.300 -0.995 0.000 0.869 13 R HN 0.024 nan 8.270 nan 0.000 0.437 14 F N 1.443 121.369 119.950 -0.039 0.000 2.679 14 F HA 0.278 4.817 4.527 0.021 0.000 0.354 14 F C -0.139 175.589 175.800 -0.118 0.000 1.423 14 F CA -0.893 57.109 58.000 0.004 0.000 1.141 14 F CB 0.431 39.581 39.000 0.251 0.000 1.168 14 F HN -0.066 nan 8.300 nan 0.000 0.530 15 R N -0.814 119.669 120.500 -0.028 0.000 3.387 15 R HA -0.210 4.131 4.340 0.001 0.000 0.254 15 R C 0.773 176.957 176.300 -0.194 0.000 1.006 15 R CA 0.764 56.779 56.100 -0.142 0.000 0.677 15 R CB -2.851 27.311 30.300 -0.229 0.000 1.063 15 R HN 0.994 nan 8.270 nan 0.000 0.453 16 G N -3.053 105.741 108.800 -0.011 0.000 2.176 16 G HA2 -0.294 3.667 3.960 0.001 0.000 0.253 16 G HA3 -0.294 3.667 3.960 0.001 0.000 0.253 16 G C -0.062 175.002 174.900 0.274 0.000 0.979 16 G CA -0.001 45.151 45.100 0.086 0.000 0.641 16 G HN 0.346 nan 8.290 nan 0.000 0.530 17 F N 0.432 120.458 119.950 0.127 0.000 2.427 17 F HA 0.541 5.064 4.527 -0.007 0.000 0.352 17 F C 0.525 176.419 175.800 0.157 0.000 1.100 17 F CA -2.025 56.019 58.000 0.074 0.000 1.191 17 F CB 0.486 39.459 39.000 -0.044 0.000 1.128 17 F HN 0.125 nan 8.300 nan 0.000 0.533 18 Y N 6.465 126.834 120.300 0.116 0.000 2.518 18 Y HA 0.367 4.919 4.550 0.004 0.000 0.344 18 Y C -2.364 173.497 175.900 -0.064 0.000 0.982 18 Y CA -3.270 54.852 58.100 0.037 0.000 1.234 18 Y CB 0.542 38.971 38.460 -0.052 0.000 1.114 18 Y HN 0.286 nan 8.280 nan 0.000 0.515 19 P HA 0.155 nan 4.420 nan 0.000 0.282 19 P C -1.196 175.881 177.300 -0.372 0.000 1.262 19 P CA 0.071 62.991 63.100 -0.300 0.000 0.773 19 P CB 1.836 33.423 31.700 -0.189 0.000 0.879 20 V N 4.846 124.625 119.914 -0.226 0.000 2.531 20 V HA 0.194 4.315 4.120 0.001 0.000 0.301 20 V C 0.340 176.441 176.094 0.011 0.000 1.034 20 V CA -0.891 61.362 62.300 -0.079 0.000 0.865 20 V CB 2.251 34.125 31.823 0.085 0.000 0.995 20 V HN 0.264 nan 8.190 nan 0.000 0.424 21 V N 6.100 125.998 119.914 -0.027 0.000 2.530 21 V HA 0.439 4.560 4.120 0.001 0.000 0.282 21 V C -0.062 176.062 176.094 0.050 0.000 1.048 21 V CA -0.157 62.128 62.300 -0.024 0.000 0.997 21 V CB 1.155 32.959 31.823 -0.032 0.000 0.987 21 V HN 0.552 nan 8.190 nan 0.000 0.477 22 I N 3.688 124.286 120.570 0.046 0.000 2.619 22 I HA 0.521 4.691 4.170 0.001 0.000 0.292 22 I C -0.798 175.363 176.117 0.073 0.000 1.100 22 I CA -0.505 60.829 61.300 0.057 0.000 1.043 22 I CB 2.042 40.045 38.000 0.005 0.000 1.239 22 I HN 0.735 nan 8.210 nan 0.000 0.420 23 D N 4.139 124.592 120.400 0.087 0.000 2.879 23 D HA 0.640 5.281 4.640 0.001 0.000 0.236 23 D C -1.117 175.249 176.300 0.110 0.000 1.171 23 D CA -0.334 53.736 54.000 0.116 0.000 0.868 23 D CB 2.362 43.233 40.800 0.119 0.000 1.598 23 D HN 0.361 nan 8.370 nan 0.000 0.497 24 V N 0.482 120.467 119.914 0.118 0.000 2.815 24 V HA 0.787 4.908 4.120 0.001 0.000 0.314 24 V C -0.780 175.367 176.094 0.089 0.000 1.064 24 V CA -0.671 61.668 62.300 0.065 0.000 0.952 24 V CB 1.971 33.767 31.823 -0.044 0.000 1.020 24 V HN 0.472 nan 8.190 nan 0.000 0.439 25 E N 2.260 122.496 120.200 0.060 0.000 2.195 25 E HA 0.715 5.066 4.350 0.001 0.000 0.271 25 E C -0.138 176.442 176.600 -0.034 0.000 0.923 25 E CA -0.210 56.231 56.400 0.068 0.000 0.790 25 E CB 2.141 31.913 29.700 0.120 0.000 1.155 25 E HN 1.131 nan 8.360 nan 0.000 0.402 26 T N -2.716 111.799 114.554 -0.065 0.000 2.838 26 T HA 0.688 5.039 4.350 0.001 0.000 0.292 26 T C -0.077 174.600 174.700 -0.037 0.000 1.113 26 T CA -0.613 61.400 62.100 -0.146 0.000 1.008 26 T CB 1.564 70.129 68.868 -0.505 0.000 1.259 26 T HN 0.251 nan 8.240 nan 0.000 0.520 27 A N -0.219 122.609 122.820 0.014 0.000 2.545 27 A HA 0.809 5.130 4.320 0.001 0.000 0.277 27 A C 0.920 178.501 177.584 -0.005 0.000 1.301 27 A CA 0.274 52.317 52.037 0.011 0.000 0.935 27 A CB -0.973 18.045 19.000 0.030 0.000 1.093 27 A HN 1.788 nan 8.150 nan 0.000 0.519 28 G N -2.234 106.545 108.800 -0.036 0.000 2.324 28 G HA2 0.338 4.298 3.960 0.001 0.000 0.293 28 G HA3 0.338 4.298 3.960 0.001 0.000 0.293 28 G C -0.443 174.490 174.900 0.055 0.000 1.297 28 G CA -0.598 44.450 45.100 -0.087 0.000 0.853 28 G HN 0.015 nan 8.290 nan 0.000 0.535 29 F N 0.454 120.608 119.950 0.340 0.000 2.754 29 F HA 0.359 4.886 4.527 -0.001 0.000 0.297 29 F C 1.340 177.389 175.800 0.415 0.000 1.122 29 F CA -0.368 57.921 58.000 0.482 0.000 1.400 29 F CB 0.509 39.676 39.000 0.279 0.000 1.117 29 F HN 0.288 nan 8.300 nan 0.000 0.587 30 N N 0.900 119.834 118.700 0.390 0.000 2.439 30 N HA 0.271 5.012 4.740 0.001 0.000 0.249 30 N C 0.949 176.301 175.510 -0.263 0.000 1.003 30 N CA 0.339 53.444 53.050 0.092 0.000 0.942 30 N CB 1.585 40.127 38.487 0.092 0.000 1.115 30 N HN 0.102 nan 8.380 nan 0.000 0.505 31 A N 4.752 127.122 122.820 -0.751 0.000 1.933 31 A HA -0.114 4.207 4.320 0.001 0.000 0.218 31 A C 1.909 179.114 177.584 -0.632 0.000 1.175 31 A CA 1.205 52.411 52.037 -1.386 0.000 0.628 31 A CB -0.077 18.256 19.000 -1.111 0.000 0.814 31 A HN 0.584 nan 8.150 nan 0.000 0.444 32 K N -0.590 119.610 120.400 -0.334 0.000 2.228 32 K HA -0.048 4.273 4.320 0.001 0.000 0.202 32 K C 1.916 178.494 176.600 -0.037 0.000 1.051 32 K CA 1.768 57.938 56.287 -0.195 0.000 0.960 32 K CB -0.437 31.988 32.500 -0.124 0.000 0.743 32 K HN 0.739 nan 8.250 nan 0.000 0.458 33 T N -2.444 112.138 114.554 0.047 0.000 2.955 33 T HA 0.121 4.472 4.350 0.001 0.000 0.251 33 T C 0.270 175.128 174.700 0.263 0.000 1.002 33 T CA -0.404 61.810 62.100 0.191 0.000 0.970 33 T CB 0.399 69.326 68.868 0.099 0.000 1.091 33 T HN -0.192 nan 8.240 nan 0.000 0.495 34 D N 2.139 122.683 120.400 0.241 0.000 2.181 34 D HA 0.638 5.279 4.640 0.001 0.000 0.248 34 D C -0.135 176.426 176.300 0.435 0.000 1.020 34 D CA -0.411 53.751 54.000 0.270 0.000 0.891 34 D CB 1.690 42.657 40.800 0.278 0.000 1.187 34 D HN 0.472 nan 8.370 nan 0.000 0.443 35 A N 1.404 124.379 122.820 0.259 0.000 2.477 35 A HA 0.223 4.543 4.320 0.001 0.000 0.246 35 A C -0.083 177.687 177.584 0.311 0.000 1.078 35 A CA -0.283 51.916 52.037 0.270 0.000 0.770 35 A CB 0.069 19.102 19.000 0.054 0.000 1.011 35 A HN 0.487 nan 8.150 nan 0.000 0.494 36 L N 3.203 124.627 121.223 0.335 0.000 2.313 36 L HA 0.359 4.700 4.340 0.001 0.000 0.282 36 L C 0.437 177.377 176.870 0.116 0.000 1.092 36 L CA 0.320 55.274 54.840 0.190 0.000 0.831 36 L CB 0.369 42.547 42.059 0.198 0.000 1.159 36 L HN 0.721 nan 8.230 nan 0.000 0.442 37 L N 3.333 124.596 121.223 0.066 0.000 2.515 37 L HA 0.418 4.759 4.340 0.001 0.000 0.223 37 L C 0.436 177.370 176.870 0.107 0.000 1.079 37 L CA 0.078 54.968 54.840 0.083 0.000 0.857 37 L CB 0.212 42.316 42.059 0.075 0.000 1.050 37 L HN 0.711 nan 8.230 nan 0.000 0.476 38 E N 0.122 120.372 120.200 0.083 0.000 2.380 38 E HA 0.452 4.802 4.350 0.001 0.000 0.281 38 E C -1.807 174.834 176.600 0.067 0.000 0.999 38 E CA -0.475 55.977 56.400 0.086 0.000 0.800 38 E CB 2.991 32.787 29.700 0.160 0.000 1.228 38 E HN -0.009 nan 8.360 nan 0.000 0.436 39 I N 2.442 123.047 120.570 0.058 0.000 2.644 39 I HA 0.735 4.906 4.170 0.001 0.000 0.291 39 I C -1.852 174.360 176.117 0.158 0.000 1.180 39 I CA -0.435 60.921 61.300 0.092 0.000 1.040 39 I CB 1.596 39.628 38.000 0.053 0.000 1.255 39 I HN 0.639 nan 8.210 nan 0.000 0.422 40 A N 5.759 128.681 122.820 0.171 0.000 2.371 40 A HA 0.962 5.283 4.320 0.001 0.000 0.311 40 A C -1.198 176.463 177.584 0.129 0.000 1.068 40 A CA -0.359 51.785 52.037 0.178 0.000 0.744 40 A CB 1.677 20.769 19.000 0.153 0.000 1.239 40 A HN 0.928 nan 8.150 nan 0.000 0.435 41 A N 1.825 124.725 122.820 0.133 0.000 2.371 41 A HA 0.814 5.135 4.320 0.001 0.000 0.311 41 A C -0.944 176.703 177.584 0.104 0.000 1.068 41 A CA -0.378 51.740 52.037 0.135 0.000 0.744 41 A CB 0.781 19.897 19.000 0.194 0.000 1.239 41 A HN 0.773 nan 8.150 nan 0.000 0.435 42 I N 2.398 123.019 120.570 0.084 0.000 2.468 42 I HA 0.297 4.468 4.170 0.001 0.000 0.285 42 I C 0.538 176.679 176.117 0.040 0.000 1.039 42 I CA -0.427 60.908 61.300 0.059 0.000 1.074 42 I CB 2.400 40.422 38.000 0.036 0.000 1.228 42 I HN 0.814 nan 8.210 nan 0.000 0.436 43 T N 4.794 119.377 114.554 0.048 0.000 2.849 43 T HA 0.721 5.072 4.350 0.001 0.000 0.284 43 T C -0.262 174.423 174.700 -0.025 0.000 1.004 43 T CA -0.542 61.547 62.100 -0.019 0.000 1.021 43 T CB 1.258 70.188 68.868 0.102 0.000 1.013 43 T HN 0.353 nan 8.240 nan 0.000 0.527 44 L N 1.038 122.197 121.223 -0.108 0.000 2.323 44 L HA 0.722 5.062 4.340 0.001 0.000 0.265 44 L C -0.007 176.885 176.870 0.037 0.000 1.012 44 L CA -1.305 53.536 54.840 0.002 0.000 0.820 44 L CB 2.111 44.205 42.059 0.058 0.000 1.334 44 L HN 0.897 nan 8.230 nan 0.000 0.427 45 K N 1.010 121.465 120.400 0.091 0.000 2.480 45 K HA 0.758 5.079 4.320 0.001 0.000 0.258 45 K C -1.320 175.349 176.600 0.114 0.000 0.990 45 K CA -0.944 55.410 56.287 0.111 0.000 0.857 45 K CB 2.715 35.280 32.500 0.109 0.000 1.384 45 K HN 0.470 nan 8.250 nan 0.000 0.446 46 M N 3.120 122.783 119.600 0.104 0.000 2.167 46 M HA 0.184 4.665 4.480 0.001 0.000 0.333 46 M C -1.030 175.317 176.300 0.077 0.000 1.030 46 M CA -0.270 55.082 55.300 0.087 0.000 0.963 46 M CB 1.222 33.856 32.600 0.058 0.000 1.589 46 M HN 0.823 nan 8.290 nan 0.000 0.431 47 D N 3.666 124.124 120.400 0.097 0.000 2.356 47 D HA 0.004 4.645 4.640 0.001 0.000 0.258 47 D C 0.791 177.114 176.300 0.038 0.000 1.279 47 D CA 0.124 54.178 54.000 0.090 0.000 1.016 47 D CB 0.319 41.206 40.800 0.146 0.000 1.107 47 D HN 0.690 nan 8.370 nan 0.000 0.544 48 E N -0.462 119.761 120.200 0.039 0.000 2.106 48 E HA -0.258 4.093 4.350 0.001 0.000 0.192 48 E C 1.602 178.169 176.600 -0.054 0.000 0.984 48 E CA 1.152 57.554 56.400 0.004 0.000 0.806 48 E CB -0.618 29.095 29.700 0.021 0.000 0.750 48 E HN 0.665 nan 8.360 nan 0.000 0.458 49 Q N 0.186 119.937 119.800 -0.081 0.000 2.435 49 Q HA 0.103 4.443 4.340 0.001 0.000 0.207 49 Q C 0.746 176.409 176.000 -0.562 0.000 0.956 49 Q CA 0.664 56.310 55.803 -0.261 0.000 0.917 49 Q CB 0.305 28.943 28.738 -0.167 0.000 0.997 49 Q HN 0.598 nan 8.270 nan 0.000 0.497 50 G N 0.241 108.799 108.800 -0.403 0.000 2.134 50 G HA2 -0.199 3.762 3.960 0.001 0.000 0.209 50 G HA3 -0.199 3.762 3.960 0.001 0.000 0.209 50 G C -0.619 174.057 174.900 -0.373 0.000 0.993 50 G CA -0.514 44.367 45.100 -0.366 0.000 0.669 50 G HN 0.276 nan 8.290 nan 0.000 0.519 51 W N -0.386 120.937 121.300 0.038 0.000 2.272 51 W HA 0.687 5.345 4.660 -0.002 0.000 0.318 51 W C 0.497 177.033 176.519 0.028 0.000 1.255 51 W CA -1.270 56.092 57.345 0.028 0.000 1.200 51 W CB 0.810 30.285 29.460 0.026 0.000 1.170 51 W HN 0.159 nan 8.180 nan 0.000 0.549 52 L N 5.768 127.161 121.223 0.284 0.000 2.312 52 L HA 0.570 4.911 4.340 0.001 0.000 0.281 52 L C 0.051 177.021 176.870 0.166 0.000 1.070 52 L CA -0.561 54.388 54.840 0.181 0.000 0.805 52 L CB 0.493 42.637 42.059 0.141 0.000 1.174 52 L HN 0.523 nan 8.230 nan 0.000 0.434 53 M N 3.079 122.765 119.600 0.143 0.000 2.644 53 M HA 0.642 5.123 4.480 0.001 0.000 0.273 53 M C -2.795 173.566 176.300 0.102 0.000 1.253 53 M CA -1.947 53.421 55.300 0.114 0.000 0.852 53 M CB 1.598 34.259 32.600 0.102 0.000 1.708 53 M HN 0.150 nan 8.290 nan 0.000 0.471 54 P HA 0.198 nan 4.420 nan 0.000 0.269 54 P C -1.051 176.287 177.300 0.063 0.000 1.209 54 P CA 0.304 63.444 63.100 0.067 0.000 0.776 54 P CB 0.746 32.475 31.700 0.048 0.000 0.876 55 D N 0.564 121.001 120.400 0.062 0.000 2.931 55 D HA 0.098 4.739 4.640 0.001 0.000 0.241 55 D C -0.201 176.136 176.300 0.062 0.000 1.494 55 D CA 0.871 54.913 54.000 0.069 0.000 1.260 55 D CB 0.027 40.881 40.800 0.089 0.000 0.953 55 D HN 0.183 nan 8.370 nan 0.000 0.240 56 T N 0.119 114.716 114.554 0.072 0.000 2.907 56 T HA 0.615 4.966 4.350 0.001 0.000 0.284 56 T C -0.601 174.134 174.700 0.059 0.000 1.004 56 T CA -0.333 61.807 62.100 0.066 0.000 1.063 56 T CB 1.587 70.505 68.868 0.085 0.000 0.992 56 T HN 0.017 nan 8.240 nan 0.000 0.483 57 T N 4.320 118.899 114.554 0.042 0.000 2.812 57 T HA 0.576 4.927 4.350 0.001 0.000 0.282 57 T C -0.719 173.997 174.700 0.026 0.000 0.990 57 T CA -0.787 61.333 62.100 0.034 0.000 0.960 57 T CB 0.625 69.499 68.868 0.009 0.000 0.948 57 T HN 0.211 nan 8.240 nan 0.000 0.438 58 L N 3.126 124.376 121.223 0.045 0.000 2.333 58 L HA 0.623 4.963 4.340 0.001 0.000 0.269 58 L C -0.180 176.699 176.870 0.015 0.000 1.010 58 L CA -0.804 54.039 54.840 0.005 0.000 0.818 58 L CB 1.888 44.011 42.059 0.108 0.000 1.306 58 L HN 0.779 nan 8.230 nan 0.000 0.430 59 H N 1.646 120.512 119.070 -0.340 0.000 3.029 59 H HA 0.487 5.043 4.556 -0.000 0.000 0.358 59 H C -2.139 172.823 175.328 -0.610 0.000 1.129 59 H CA -0.350 55.511 56.048 -0.311 0.000 1.230 59 H CB 2.110 31.727 29.762 -0.242 0.000 1.827 59 H HN 0.425 nan 8.280 nan 0.000 0.530 60 F N 3.433 122.974 119.950 -0.681 0.000 2.561 60 F HA 0.272 4.798 4.527 -0.001 0.000 0.313 60 F C 0.041 175.443 175.800 -0.664 0.000 1.126 60 F CA -0.824 56.827 58.000 -0.581 0.000 0.918 60 F CB 1.549 40.402 39.000 -0.245 0.000 1.199 60 F HN 0.485 nan 8.300 nan 0.000 0.444 61 H N 2.346 121.325 119.070 -0.153 0.000 2.582 61 H HA 0.526 5.083 4.556 0.002 0.000 0.345 61 H C -0.545 174.803 175.328 0.033 0.000 1.104 61 H CA -0.205 55.821 56.048 -0.037 0.000 1.390 61 H CB 1.799 31.552 29.762 -0.016 0.000 1.461 61 H HN 0.276 nan 8.280 nan 0.000 0.551 62 V N 2.774 122.776 119.914 0.146 0.000 2.604 62 V HA 0.094 4.214 4.120 0.001 0.000 0.305 62 V C 0.259 176.405 176.094 0.087 0.000 1.043 62 V CA -0.899 61.454 62.300 0.089 0.000 0.888 62 V CB 2.273 34.132 31.823 0.059 0.000 0.995 62 V HN 0.690 nan 8.190 nan 0.000 0.429 63 E N 5.145 125.388 120.200 0.070 0.000 2.313 63 E HA 0.382 4.733 4.350 0.001 0.000 0.276 63 E C -2.540 174.103 176.600 0.072 0.000 1.031 63 E CA -1.704 54.731 56.400 0.058 0.000 0.857 63 E CB 1.211 30.939 29.700 0.046 0.000 1.040 63 E HN 0.426 nan 8.360 nan 0.000 0.408 64 P HA -0.040 nan 4.420 nan 0.000 0.264 64 P C -0.731 176.574 177.300 0.008 0.000 1.183 64 P CA 0.256 63.361 63.100 0.007 0.000 0.763 64 P CB 0.070 31.719 31.700 -0.085 0.000 0.807 65 F N 1.864 121.823 119.950 0.015 0.000 2.480 65 F HA 0.235 4.763 4.527 0.002 0.000 0.319 65 F C 0.136 175.937 175.800 0.002 0.000 1.230 65 F CA -1.135 56.868 58.000 0.005 0.000 1.285 65 F CB -0.385 38.615 39.000 0.000 0.000 1.208 65 F HN -0.015 nan 8.300 nan 0.000 0.579 66 V N 2.678 122.669 119.914 0.128 0.000 2.509 66 V HA 0.270 4.391 4.120 0.001 0.000 0.297 66 V C 1.131 177.176 176.094 -0.082 0.000 1.014 66 V CA 1.252 63.560 62.300 0.014 0.000 1.127 66 V CB -0.234 31.635 31.823 0.077 0.000 0.925 66 V HN 1.327 nan 8.190 nan 0.000 0.480 67 G N 3.922 112.611 108.800 -0.186 0.000 2.179 67 G HA2 -0.145 3.815 3.960 0.001 0.000 0.260 67 G HA3 -0.145 3.815 3.960 0.001 0.000 0.260 67 G C 0.492 175.175 174.900 -0.362 0.000 0.977 67 G CA 0.193 45.184 45.100 -0.181 0.000 0.641 67 G HN 1.589 nan 8.290 nan 0.000 0.533 68 A N -0.299 122.015 122.820 -0.844 0.000 2.555 68 A HA 0.471 4.792 4.320 0.001 0.000 0.233 68 A C 0.497 177.864 177.584 -0.362 0.000 1.060 68 A CA 0.987 52.418 52.037 -1.010 0.000 0.759 68 A CB 0.053 18.227 19.000 -1.377 0.000 0.995 68 A HN 0.784 nan 8.150 nan 0.000 0.506 69 N N 0.049 118.645 118.700 -0.174 0.000 2.529 69 N HA 0.468 5.209 4.740 0.001 0.000 0.278 69 N C -1.304 174.181 175.510 -0.041 0.000 1.146 69 N CA -0.482 52.529 53.050 -0.065 0.000 0.980 69 N CB 0.361 38.850 38.487 0.003 0.000 1.124 69 N HN 0.418 nan 8.380 nan 0.000 0.458 70 L N 3.205 124.409 121.223 -0.032 0.000 2.345 70 L HA 0.290 4.631 4.340 0.001 0.000 0.274 70 L C -0.586 176.280 176.870 -0.006 0.000 0.999 70 L CA -0.504 54.326 54.840 -0.016 0.000 0.849 70 L CB 1.448 43.491 42.059 -0.026 0.000 1.220 70 L HN 0.504 nan 8.230 nan 0.000 0.422 71 Q N 4.599 124.397 119.800 -0.002 0.000 2.295 71 Q HA 0.252 4.593 4.340 0.001 0.000 0.259 71 Q C -1.590 174.406 176.000 -0.007 0.000 0.976 71 Q CA -1.716 54.084 55.803 -0.004 0.000 0.923 71 Q CB 1.377 30.106 28.738 -0.015 0.000 1.185 71 Q HN 0.293 nan 8.270 nan 0.000 0.410 72 P HA -0.179 nan 4.420 nan 0.000 0.218 72 P C 0.585 177.893 177.300 0.014 0.000 1.148 72 P CA 1.222 64.326 63.100 0.008 0.000 0.822 72 P CB 0.539 32.245 31.700 0.011 0.000 0.784 73 E N -0.227 119.980 120.200 0.011 0.000 2.077 73 E HA -0.148 4.203 4.350 0.001 0.000 0.193 73 E C 2.149 178.756 176.600 0.012 0.000 0.989 73 E CA 1.636 58.048 56.400 0.019 0.000 0.800 73 E CB -1.345 28.366 29.700 0.017 0.000 0.746 73 E HN 0.159 nan 8.360 nan 0.000 0.452 74 A N 0.665 123.454 122.820 -0.052 0.000 1.877 74 A HA -0.143 4.178 4.320 0.001 0.000 0.216 74 A C 2.243 179.858 177.584 0.051 0.000 1.186 74 A CA 1.279 53.274 52.037 -0.070 0.000 0.620 74 A CB -0.746 18.163 19.000 -0.150 0.000 0.822 74 A HN 0.204 nan 8.150 nan 0.000 0.443 75 L N -0.772 120.469 121.223 0.030 0.000 2.046 75 L HA -0.191 4.150 4.340 0.001 0.000 0.208 75 L C 3.092 179.989 176.870 0.046 0.000 1.077 75 L CA 1.055 55.917 54.840 0.037 0.000 0.747 75 L CB -0.686 41.383 42.059 0.017 0.000 0.896 75 L HN 0.438 nan 8.230 nan 0.000 0.432 76 A N -0.056 122.794 122.820 0.050 0.000 1.940 76 A HA -0.275 4.046 4.320 0.001 0.000 0.219 76 A C 2.180 179.800 177.584 0.061 0.000 1.176 76 A CA 1.710 53.775 52.037 0.047 0.000 0.631 76 A CB -0.775 18.255 19.000 0.051 0.000 0.814 76 A HN 0.435 nan 8.150 nan 0.000 0.446 77 F N 2.067 121.986 119.950 -0.052 0.000 2.128 77 F HA -0.121 4.408 4.527 0.002 0.000 0.295 77 F C 2.032 177.795 175.800 -0.062 0.000 1.100 77 F CA 1.853 59.806 58.000 -0.078 0.000 1.260 77 F CB -0.191 38.736 39.000 -0.121 0.000 1.009 77 F HN 0.501 nan 8.300 nan 0.000 0.476 78 N N -1.161 117.559 118.700 0.033 0.000 2.325 78 N HA 0.148 4.888 4.740 0.001 0.000 0.182 78 N C 1.430 176.925 175.510 -0.026 0.000 1.088 78 N CA 0.700 53.735 53.050 -0.025 0.000 0.879 78 N CB 0.406 38.985 38.487 0.153 0.000 0.983 78 N HN 0.357 nan 8.380 nan 0.000 0.471 79 G N 1.369 110.157 108.800 -0.019 0.000 2.148 79 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 79 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 79 G C -0.080 174.820 174.900 -0.000 0.000 0.981 79 G CA 0.066 45.155 45.100 -0.019 0.000 0.670 79 G HN 0.370 nan 8.290 nan 0.000 0.528 80 I N 0.867 121.448 120.570 0.019 0.000 2.428 80 I HA 0.360 4.531 4.170 0.001 0.000 0.289 80 I C -0.085 176.036 176.117 0.006 0.000 1.019 80 I CA -0.499 60.813 61.300 0.021 0.000 1.351 80 I CB 1.316 39.346 38.000 0.049 0.000 1.412 80 I HN 0.060 nan 8.210 nan 0.000 0.513 81 D N 8.395 128.789 120.400 -0.009 0.000 2.460 81 D HA 0.306 4.946 4.640 0.001 0.000 0.232 81 D C -1.933 174.356 176.300 -0.017 0.000 1.079 81 D CA -2.330 51.662 54.000 -0.014 0.000 0.864 81 D CB 1.525 42.313 40.800 -0.020 0.000 1.048 81 D HN 0.134 nan 8.370 nan 0.000 0.523 82 P HA 0.024 nan 4.420 nan 0.000 0.236 82 P C 0.201 177.491 177.300 -0.015 0.000 1.172 82 P CA 0.775 63.869 63.100 -0.009 0.000 0.759 82 P CB 0.197 31.893 31.700 -0.007 0.000 0.843 83 N N -1.260 117.429 118.700 -0.018 0.000 2.409 83 N HA -0.039 4.701 4.740 0.001 0.000 0.174 83 N C 0.535 176.032 175.510 -0.021 0.000 1.037 83 N CA -0.189 52.850 53.050 -0.018 0.000 0.898 83 N CB -0.174 38.303 38.487 -0.017 0.000 1.010 83 N HN 0.019 nan 8.380 nan 0.000 0.445 84 D N 2.060 122.444 120.400 -0.027 0.000 2.479 84 D HA -0.026 4.614 4.640 0.001 0.000 0.257 84 D C -1.687 174.594 176.300 -0.033 0.000 1.230 84 D CA -1.073 52.907 54.000 -0.033 0.000 0.912 84 D CB 1.044 41.815 40.800 -0.047 0.000 1.130 84 D HN 0.159 nan 8.370 nan 0.000 0.515 85 P HA -0.012 nan 4.420 nan 0.000 0.231 85 P C 0.650 177.938 177.300 -0.019 0.000 1.168 85 P CA 0.469 63.559 63.100 -0.017 0.000 0.779 85 P CB 0.340 32.033 31.700 -0.012 0.000 0.844 86 D N -0.734 119.649 120.400 -0.028 0.000 2.349 86 D HA -0.049 4.592 4.640 0.001 0.000 0.224 86 D C 1.946 178.216 176.300 -0.051 0.000 1.029 86 D CA 0.094 54.077 54.000 -0.029 0.000 0.879 86 D CB -0.258 40.526 40.800 -0.027 0.000 0.906 86 D HN -0.144 nan 8.370 nan 0.000 0.528 87 R N -0.048 120.407 120.500 -0.076 0.000 2.120 87 R HA -0.046 4.295 4.340 0.001 0.000 0.234 87 R C 1.386 177.605 176.300 -0.134 0.000 1.123 87 R CA 1.212 57.215 56.100 -0.160 0.000 0.975 87 R CB -0.233 29.973 30.300 -0.156 0.000 0.866 87 R HN 0.233 nan 8.270 nan 0.000 0.446 88 G N -0.773 108.015 108.800 -0.021 0.000 2.182 88 G HA2 -0.288 3.673 3.960 0.001 0.000 0.248 88 G HA3 -0.288 3.673 3.960 0.001 0.000 0.248 88 G C -0.014 174.954 174.900 0.114 0.000 1.042 88 G CA 0.170 45.302 45.100 0.054 0.000 0.775 88 G HN 0.621 nan 8.290 nan 0.000 0.501 89 A N -0.908 121.963 122.820 0.085 0.000 2.445 89 A HA 0.789 5.110 4.320 0.001 0.000 0.242 89 A C 0.919 178.564 177.584 0.102 0.000 1.075 89 A CA 0.496 52.606 52.037 0.122 0.000 0.777 89 A CB 0.877 19.926 19.000 0.082 0.000 1.013 89 A HN 1.995 nan 8.150 nan 0.000 0.493 90 V N 0.191 120.169 119.914 0.106 0.000 3.113 90 V HA 0.860 4.981 4.120 0.001 0.000 0.316 90 V C 0.322 176.433 176.094 0.028 0.000 1.125 90 V CA -0.189 62.151 62.300 0.066 0.000 1.026 90 V CB 1.240 33.103 31.823 0.067 0.000 1.080 90 V HN 1.435 nan 8.190 nan 0.000 0.444 91 S N 0.072 115.784 115.700 0.019 0.000 2.593 91 S HA 0.247 4.718 4.470 0.001 0.000 0.269 91 S C 0.772 175.356 174.600 -0.026 0.000 1.334 91 S CA 0.421 58.637 58.200 0.027 0.000 1.015 91 S CB 0.552 63.789 63.200 0.062 0.000 0.912 91 S HN 0.856 nan 8.310 nan 0.000 0.541 92 E N 0.233 120.431 120.200 -0.004 0.000 2.085 92 E HA -0.215 4.136 4.350 0.001 0.000 0.194 92 E C 1.593 178.118 176.600 -0.125 0.000 0.994 92 E CA 1.654 58.015 56.400 -0.066 0.000 0.801 92 E CB -0.417 29.269 29.700 -0.024 0.000 0.743 92 E HN 0.853 nan 8.360 nan 0.000 0.453 93 Y N 2.094 122.308 120.300 -0.143 0.000 2.114 93 Y HA -0.316 4.235 4.550 0.002 0.000 0.282 93 Y C 2.342 178.126 175.900 -0.194 0.000 1.165 93 Y CA 2.229 60.233 58.100 -0.160 0.000 1.148 93 Y CB -0.121 38.261 38.460 -0.129 0.000 0.972 93 Y HN -0.022 nan 8.280 nan 0.000 0.504 94 E N 0.430 120.487 120.200 -0.237 0.000 2.047 94 E HA -0.137 4.214 4.350 0.001 0.000 0.191 94 E C 2.259 178.461 176.600 -0.664 0.000 0.987 94 E CA 1.570 57.754 56.400 -0.360 0.000 0.799 94 E CB -0.650 28.970 29.700 -0.133 0.000 0.752 94 E HN 0.488 nan 8.360 nan 0.000 0.449 95 A N 0.711 123.077 122.820 -0.757 0.000 1.858 95 A HA -0.136 4.185 4.320 0.001 0.000 0.216 95 A C 2.359 179.447 177.584 -0.827 0.000 1.190 95 A CA 1.653 52.971 52.037 -1.198 0.000 0.617 95 A CB -0.853 17.739 19.000 -0.681 0.000 0.827 95 A HN 0.357 nan 8.150 nan 0.000 0.443 96 L N -1.692 119.137 121.223 -0.658 0.000 2.156 96 L HA -0.144 4.197 4.340 0.001 0.000 0.208 96 L C 2.677 178.958 176.870 -0.983 0.000 1.095 96 L CA 1.337 55.668 54.840 -0.848 0.000 0.770 96 L CB -0.709 40.800 42.059 -0.917 0.000 0.914 96 L HN 0.619 nan 8.230 nan 0.000 0.439 97 H N 0.523 119.081 119.070 -0.854 0.000 2.321 97 H HA -0.162 4.394 4.556 0.001 0.000 0.300 97 H C 2.008 177.130 175.328 -0.344 0.000 1.087 97 H CA 1.578 57.244 56.048 -0.637 0.000 1.319 97 H CB 0.447 29.662 29.762 -0.912 0.000 1.379 97 H HN 0.271 nan 8.280 nan 0.000 0.501 98 E N 0.780 120.755 120.200 -0.374 0.000 2.085 98 E HA -0.143 4.207 4.350 0.001 0.000 0.194 98 E C 2.596 179.167 176.600 -0.048 0.000 0.994 98 E CA 0.827 57.121 56.400 -0.176 0.000 0.801 98 E CB -0.281 29.396 29.700 -0.038 0.000 0.743 98 E HN 0.596 nan 8.360 nan 0.000 0.453 99 I N 0.244 120.782 120.570 -0.053 0.000 2.179 99 I HA -0.247 3.924 4.170 0.001 0.000 0.242 99 I C 2.407 178.691 176.117 0.279 0.000 1.088 99 I CA 1.157 62.544 61.300 0.144 0.000 1.357 99 I CB -0.395 37.703 38.000 0.163 0.000 1.051 99 I HN 0.026 nan 8.210 nan 0.000 0.409 100 F N 1.084 121.022 119.950 -0.021 0.000 2.171 100 F HA -0.245 4.282 4.527 -0.001 0.000 0.300 100 F C 2.724 178.459 175.800 -0.107 0.000 1.090 100 F CA 0.787 58.771 58.000 -0.027 0.000 1.293 100 F CB -0.248 38.722 39.000 -0.051 0.000 1.013 100 F HN 0.085 nan 8.300 nan 0.000 0.486 101 K N 1.014 121.415 120.400 0.001 0.000 2.026 101 K HA -0.149 4.171 4.320 0.001 0.000 0.208 101 K C 1.944 178.533 176.600 -0.019 0.000 1.048 101 K CA 1.505 57.742 56.287 -0.083 0.000 0.929 101 K CB -0.409 31.975 32.500 -0.194 0.000 0.713 101 K HN 0.069 nan 8.250 nan 0.000 0.439 102 V N 1.266 121.196 119.914 0.027 0.000 2.407 102 V HA -0.218 3.903 4.120 0.001 0.000 0.248 102 V C 2.428 178.547 176.094 0.042 0.000 1.055 102 V CA 1.472 63.801 62.300 0.050 0.000 1.049 102 V CB -0.066 31.814 31.823 0.095 0.000 0.662 102 V HN 0.200 nan 8.190 nan 0.000 0.455 103 V N -0.212 119.740 119.914 0.064 0.000 2.358 103 V HA -0.239 3.882 4.120 0.001 0.000 0.246 103 V C 2.571 178.561 176.094 -0.174 0.000 1.047 103 V CA 2.002 64.309 62.300 0.011 0.000 1.035 103 V CB -0.743 31.077 31.823 -0.005 0.000 0.658 103 V HN 0.484 nan 8.190 nan 0.000 0.452 104 R N 0.075 120.489 120.500 -0.143 0.000 2.091 104 R HA -0.232 4.109 4.340 0.001 0.000 0.238 104 R C 2.401 178.591 176.300 -0.183 0.000 1.136 104 R CA 1.830 57.825 56.100 -0.177 0.000 0.959 104 R CB -0.397 29.835 30.300 -0.113 0.000 0.856 104 R HN 0.406 nan 8.270 nan 0.000 0.437 105 K N 0.136 120.462 120.400 -0.124 0.000 2.044 105 K HA -0.142 4.179 4.320 0.001 0.000 0.210 105 K C 2.108 178.612 176.600 -0.161 0.000 1.049 105 K CA 1.822 58.048 56.287 -0.102 0.000 0.927 105 K CB -0.480 31.992 32.500 -0.047 0.000 0.713 105 K HN 0.284 nan 8.250 nan 0.000 0.443 106 G N 0.494 109.162 108.800 -0.220 0.000 2.432 106 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 106 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 106 G C 1.482 175.913 174.900 -0.781 0.000 1.135 106 G CA 0.877 45.770 45.100 -0.345 0.000 0.767 106 G HN 0.282 nan 8.290 nan 0.000 0.550 107 I N -0.171 119.880 120.570 -0.865 0.000 2.315 107 I HA -0.072 4.098 4.170 0.001 0.000 0.248 107 I C 2.637 178.556 176.117 -0.330 0.000 1.117 107 I CA 0.806 61.665 61.300 -0.734 0.000 1.404 107 I CB 0.030 37.735 38.000 -0.492 0.000 1.071 107 I HN -0.020 nan 8.210 nan 0.000 0.419 108 K N 1.073 121.332 120.400 -0.235 0.000 2.062 108 K HA 0.035 4.356 4.320 0.001 0.000 0.205 108 K C 2.117 178.661 176.600 -0.094 0.000 1.051 108 K CA 1.349 57.559 56.287 -0.128 0.000 0.941 108 K CB -0.838 31.604 32.500 -0.096 0.000 0.719 108 K HN 0.225 nan 8.250 nan 0.000 0.440 109 A N 0.352 123.111 122.820 -0.101 0.000 2.024 109 A HA -0.131 4.190 4.320 0.001 0.000 0.220 109 A C 2.066 179.640 177.584 -0.017 0.000 1.164 109 A CA 2.110 54.119 52.037 -0.046 0.000 0.643 109 A CB -0.415 18.568 19.000 -0.029 0.000 0.806 109 A HN 0.243 nan 8.150 nan 0.000 0.451 110 S N -2.306 113.374 115.700 -0.033 0.000 2.503 110 S HA 0.364 4.835 4.470 0.001 0.000 0.215 110 S C 1.420 176.042 174.600 0.036 0.000 1.003 110 S CA 0.732 58.957 58.200 0.043 0.000 0.910 110 S CB 0.265 63.547 63.200 0.137 0.000 0.790 110 S HN 1.632 nan 8.310 nan 0.000 0.514 111 G N 0.982 109.781 108.800 -0.002 0.000 2.143 111 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 111 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 111 G C 0.238 175.153 174.900 0.025 0.000 0.991 111 G CA 0.101 45.206 45.100 0.007 0.000 0.689 111 G HN 0.524 nan 8.290 nan 0.000 0.522 112 C N -0.338 118.978 119.300 0.026 0.000 2.480 112 C HA 0.559 5.020 4.460 0.001 0.000 0.358 112 C C 1.651 176.654 174.990 0.022 0.000 1.309 112 C CA 0.345 59.404 59.018 0.068 0.000 2.465 112 C CB 1.012 28.838 27.740 0.144 0.000 2.379 112 C HN 0.791 nan 8.230 nan 0.000 0.642 113 N N -0.184 118.555 118.700 0.064 0.000 2.171 113 N HA 0.177 4.918 4.740 0.001 0.000 0.212 113 N C -0.152 175.366 175.510 0.013 0.000 1.184 113 N CA -0.430 52.638 53.050 0.030 0.000 0.888 113 N CB 0.402 38.917 38.487 0.047 0.000 1.038 113 N HN 0.802 nan 8.380 nan 0.000 0.517 114 R N -0.609 119.910 120.500 0.030 0.000 2.927 114 R HA 0.557 4.898 4.340 0.001 0.000 0.277 114 R C -2.083 174.139 176.300 -0.130 0.000 1.015 114 R CA -0.734 55.317 56.100 -0.081 0.000 0.868 114 R CB 0.212 30.459 30.300 -0.089 0.000 1.274 114 R HN -0.009 nan 8.270 nan 0.000 0.503 115 A N 3.111 125.736 122.820 -0.325 0.000 2.303 115 A HA 0.708 5.029 4.320 0.001 0.000 0.317 115 A C -0.656 176.616 177.584 -0.521 0.000 1.149 115 A CA -0.821 50.958 52.037 -0.429 0.000 0.822 115 A CB 0.870 19.363 19.000 -0.844 0.000 1.131 115 A HN 0.657 nan 8.150 nan 0.000 0.493 116 I N 2.089 122.384 120.570 -0.457 0.000 2.498 116 I HA 0.394 4.564 4.170 0.001 0.000 0.290 116 I C -0.174 175.830 176.117 -0.190 0.000 1.032 116 I CA -0.907 60.118 61.300 -0.457 0.000 1.073 116 I CB 1.518 39.000 38.000 -0.864 0.000 1.251 116 I HN 0.855 nan 8.210 nan 0.000 0.426 117 M N 7.927 127.571 119.600 0.074 0.000 2.217 117 M HA 0.282 4.763 4.480 0.001 0.000 0.352 117 M C -1.473 174.769 176.300 -0.097 0.000 1.376 117 M CA -0.085 55.290 55.300 0.126 0.000 1.107 117 M CB 0.635 33.297 32.600 0.104 0.000 1.723 117 M HN 0.376 nan 8.290 nan 0.000 0.461 118 V N 5.736 125.574 119.914 -0.127 0.000 2.370 118 V HA 0.852 4.973 4.120 0.001 0.000 0.279 118 V C -0.026 176.018 176.094 -0.083 0.000 1.029 118 V CA -0.355 61.815 62.300 -0.217 0.000 0.870 118 V CB 0.616 32.110 31.823 -0.548 0.000 0.984 118 V HN 0.981 nan 8.190 nan 0.000 0.451 119 A N 3.356 126.167 122.820 -0.015 0.000 2.612 119 A HA 0.666 4.987 4.320 0.001 0.000 0.293 119 A C -1.413 176.237 177.584 0.110 0.000 1.075 119 A CA -0.715 51.364 52.037 0.069 0.000 0.680 119 A CB 1.183 20.239 19.000 0.093 0.000 1.279 119 A HN 0.877 nan 8.150 nan 0.000 0.411 120 H N 1.064 120.178 119.070 0.074 0.000 2.782 120 H HA 0.442 5.022 4.556 0.039 0.000 0.285 120 H C 0.167 175.543 175.328 0.081 0.000 1.093 120 H CA 1.187 57.279 56.048 0.072 0.000 1.410 120 H CB -0.238 29.566 29.762 0.071 0.000 1.439 120 H HN 0.736 nan 8.280 nan 0.000 0.469 121 N N 2.894 121.444 118.700 -0.250 0.000 2.681 121 N HA -0.238 4.503 4.740 0.001 0.000 0.259 121 N C 0.694 176.249 175.510 0.076 0.000 1.066 121 N CA 0.303 53.306 53.050 -0.078 0.000 0.717 121 N CB -0.601 37.861 38.487 -0.041 0.000 0.885 121 N HN 0.745 nan 8.380 nan 0.000 0.547 122 A N 0.553 123.405 122.820 0.053 0.000 2.024 122 A HA -0.238 4.082 4.320 0.001 0.000 0.220 122 A C 2.074 179.749 177.584 0.151 0.000 1.164 122 A CA 1.720 53.816 52.037 0.098 0.000 0.643 122 A CB -0.336 18.685 19.000 0.036 0.000 0.806 122 A HN 0.767 nan 8.150 nan 0.000 0.451 123 N N -1.196 117.585 118.700 0.135 0.000 2.137 123 N HA -0.220 4.521 4.740 0.001 0.000 0.190 123 N C 1.653 177.313 175.510 0.250 0.000 1.017 123 N CA 1.680 54.828 53.050 0.162 0.000 0.859 123 N CB -0.259 38.302 38.487 0.123 0.000 1.002 123 N HN 0.518 nan 8.380 nan 0.000 0.428 124 F N 1.851 121.893 119.950 0.153 0.000 2.026 124 F HA -0.195 4.321 4.527 -0.018 0.000 0.296 124 F C 1.769 177.743 175.800 0.290 0.000 1.133 124 F CA 2.192 60.333 58.000 0.236 0.000 1.188 124 F CB -0.466 38.652 39.000 0.196 0.000 0.968 124 F HN 0.055 nan 8.300 nan 0.000 0.476 125 D N -1.370 119.220 120.400 0.317 0.000 2.149 125 D HA -0.240 4.401 4.640 0.001 0.000 0.198 125 D C 2.217 178.565 176.300 0.081 0.000 0.990 125 D CA 1.568 55.662 54.000 0.156 0.000 0.839 125 D CB -0.514 40.390 40.800 0.174 0.000 0.948 125 D HN 0.426 nan 8.370 nan 0.000 0.460 126 H N 0.503 119.583 119.070 0.016 0.000 2.321 126 H HA -0.121 4.456 4.556 0.034 0.000 0.300 126 H C 2.081 177.385 175.328 -0.040 0.000 1.087 126 H CA 1.898 57.922 56.048 -0.040 0.000 1.319 126 H CB 0.106 29.856 29.762 -0.020 0.000 1.379 126 H HN 0.219 nan 8.280 nan 0.000 0.501 127 S N -0.102 115.619 115.700 0.036 0.000 2.368 127 S HA -0.152 4.319 4.470 0.001 0.000 0.225 127 S C 2.182 176.645 174.600 -0.228 0.000 1.030 127 S CA 1.156 59.300 58.200 -0.093 0.000 0.999 127 S CB -1.045 62.106 63.200 -0.082 0.000 0.844 127 S HN 0.296 nan 8.310 nan 0.000 0.459 128 F N 1.323 121.114 119.950 -0.264 0.000 2.113 128 F HA 0.122 4.644 4.527 -0.009 0.000 0.297 128 F C 2.739 178.408 175.800 -0.219 0.000 1.103 128 F CA 1.643 59.489 58.000 -0.257 0.000 1.248 128 F CB -0.395 38.416 39.000 -0.315 0.000 0.999 128 F HN 0.197 nan 8.300 nan 0.000 0.475 129 M N -0.655 118.911 119.600 -0.056 0.000 2.117 129 M HA -0.235 4.246 4.480 0.001 0.000 0.262 129 M C 2.098 178.296 176.300 -0.169 0.000 1.065 129 M CA 1.516 56.734 55.300 -0.136 0.000 1.114 129 M CB -0.067 32.398 32.600 -0.226 0.000 1.361 129 M HN 0.084 nan 8.290 nan 0.000 0.408 130 M N -0.114 119.328 119.600 -0.263 0.000 2.159 130 M HA -0.097 4.383 4.480 0.001 0.000 0.263 130 M C 2.363 178.563 176.300 -0.167 0.000 1.063 130 M CA 1.670 56.837 55.300 -0.223 0.000 1.110 130 M CB -1.682 30.741 32.600 -0.295 0.000 1.374 130 M HN 0.413 nan 8.290 nan 0.000 0.411 131 A N 0.235 122.931 122.820 -0.207 0.000 1.898 131 A HA 0.073 4.393 4.320 0.001 0.000 0.216 131 A C 2.461 179.902 177.584 -0.238 0.000 1.181 131 A CA 1.894 53.786 52.037 -0.242 0.000 0.620 131 A CB -0.795 18.001 19.000 -0.340 0.000 0.819 131 A HN 0.455 nan 8.150 nan 0.000 0.442 132 A N -0.023 122.683 122.820 -0.190 0.000 1.873 132 A HA 0.193 4.514 4.320 0.001 0.000 0.215 132 A C 2.514 180.021 177.584 -0.128 0.000 1.186 132 A CA 2.001 53.939 52.037 -0.165 0.000 0.616 132 A CB -1.092 17.844 19.000 -0.106 0.000 0.823 132 A HN 1.067 nan 8.150 nan 0.000 0.442 133 A N 0.327 123.095 122.820 -0.088 0.000 1.978 133 A HA -0.169 4.151 4.320 0.001 0.000 0.220 133 A C 1.936 179.512 177.584 -0.012 0.000 1.170 133 A CA 2.218 54.245 52.037 -0.016 0.000 0.636 133 A CB -0.488 18.587 19.000 0.126 0.000 0.810 133 A HN 0.726 nan 8.150 nan 0.000 0.448 134 E N 0.125 120.291 120.200 -0.057 0.000 2.107 134 E HA -0.135 4.216 4.350 0.001 0.000 0.191 134 E C 1.993 178.547 176.600 -0.077 0.000 0.982 134 E CA 1.312 57.677 56.400 -0.059 0.000 0.809 134 E CB -0.375 29.277 29.700 -0.081 0.000 0.756 134 E HN 0.564 nan 8.360 nan 0.000 0.459 135 R N 0.077 120.499 120.500 -0.129 0.000 2.120 135 R HA 0.064 4.404 4.340 0.001 0.000 0.234 135 R C 1.993 178.254 176.300 -0.065 0.000 1.123 135 R CA 1.197 57.214 56.100 -0.138 0.000 0.975 135 R CB -0.274 29.870 30.300 -0.260 0.000 0.866 135 R HN 0.310 nan 8.270 nan 0.000 0.446 136 A N 0.272 123.071 122.820 -0.035 0.000 2.251 136 A HA 0.087 4.407 4.320 0.001 0.000 0.209 136 A C 0.702 178.319 177.584 0.054 0.000 1.187 136 A CA 0.072 52.128 52.037 0.032 0.000 0.823 136 A CB 0.172 19.215 19.000 0.071 0.000 0.846 136 A HN 0.180 nan 8.150 nan 0.000 0.486 137 S N -1.378 114.334 115.700 0.021 0.000 3.533 137 S HA -0.157 4.314 4.470 0.001 0.000 0.347 137 S C 0.139 174.782 174.600 0.072 0.000 1.101 137 S CA 0.677 58.893 58.200 0.028 0.000 1.009 137 S CB -1.887 61.315 63.200 0.003 0.000 0.916 137 S HN 0.572 nan 8.310 nan 0.000 0.496 138 L N 0.531 121.820 121.223 0.109 0.000 2.433 138 L HA 0.163 4.504 4.340 0.001 0.000 0.275 138 L C 1.284 178.242 176.870 0.146 0.000 1.128 138 L CA -0.082 54.860 54.840 0.169 0.000 0.875 138 L CB 0.484 42.673 42.059 0.216 0.000 1.171 138 L HN -0.028 nan 8.230 nan 0.000 0.463 139 K N 1.965 122.438 120.400 0.123 0.000 2.284 139 K HA 0.123 4.444 4.320 0.001 0.000 0.198 139 K C 0.340 176.981 176.600 0.068 0.000 1.048 139 K CA 0.788 57.121 56.287 0.077 0.000 0.987 139 K CB 0.341 32.873 32.500 0.054 0.000 0.800 139 K HN 0.304 nan 8.250 nan 0.000 0.486 140 R N 1.462 122.024 120.500 0.103 0.000 2.522 140 R HA 0.169 4.509 4.340 0.001 0.000 0.290 140 R C -0.867 175.432 176.300 -0.002 0.000 1.216 140 R CA -0.145 55.984 56.100 0.048 0.000 1.250 140 R CB -0.026 30.311 30.300 0.061 0.000 1.143 140 R HN 0.165 nan 8.270 nan 0.000 0.553 141 N N 3.469 122.098 118.700 -0.119 0.000 2.469 141 N HA 0.200 4.941 4.740 0.001 0.000 0.253 141 N C -1.478 173.788 175.510 -0.406 0.000 0.970 141 N CA -1.698 51.106 53.050 -0.409 0.000 0.940 141 N CB 1.283 39.656 38.487 -0.191 0.000 1.128 141 N HN 0.159 nan 8.380 nan 0.000 0.503 142 P HA -0.012 nan 4.420 nan 0.000 0.237 142 P C -0.415 176.634 177.300 -0.418 0.000 1.178 142 P CA 0.399 63.250 63.100 -0.415 0.000 0.766 142 P CB 0.080 31.515 31.700 -0.442 0.000 0.876 143 F N 0.623 120.333 119.950 -0.399 0.000 2.399 143 F HA 0.165 4.689 4.527 -0.007 0.000 0.342 143 F C 1.670 177.340 175.800 -0.217 0.000 1.106 143 F CA -0.464 57.377 58.000 -0.265 0.000 1.196 143 F CB 0.045 38.922 39.000 -0.205 0.000 1.163 143 F HN -0.032 nan 8.300 nan 0.000 0.547 144 H N 6.005 124.962 119.070 -0.188 0.000 2.964 144 H HA 0.029 4.595 4.556 0.018 0.000 0.328 144 H C -1.662 173.604 175.328 -0.102 0.000 1.030 144 H CA -1.377 54.483 56.048 -0.314 0.000 1.445 144 H CB 1.370 30.749 29.762 -0.638 0.000 1.449 144 H HN 0.327 nan 8.280 nan 0.000 0.581 145 P HA -0.057 nan 4.420 nan 0.000 0.237 145 P C 0.330 177.893 177.300 0.438 0.000 1.178 145 P CA 0.843 64.043 63.100 0.167 0.000 0.766 145 P CB -0.053 31.687 31.700 0.066 0.000 0.876 146 F N -3.248 116.932 119.950 0.382 0.000 2.897 146 F HA 0.581 5.095 4.527 -0.021 0.000 0.377 146 F C 0.382 176.055 175.800 -0.211 0.000 0.917 146 F CA -0.804 57.238 58.000 0.071 0.000 1.079 146 F CB -0.592 38.468 39.000 0.101 0.000 1.068 146 F HN -0.208 nan 8.300 nan 0.000 0.581 147 A N 2.167 124.586 122.820 -0.667 0.000 2.354 147 A HA 0.678 4.999 4.320 0.001 0.000 0.269 147 A C 0.272 177.503 177.584 -0.589 0.000 1.109 147 A CA 0.596 52.190 52.037 -0.739 0.000 0.800 147 A CB -0.075 18.151 19.000 -1.290 0.000 1.045 147 A HN 0.548 nan 8.150 nan 0.000 0.489 148 T N -1.395 112.921 114.554 -0.395 0.000 2.865 148 T HA 0.667 5.017 4.350 0.001 0.000 0.294 148 T C -0.693 173.926 174.700 -0.135 0.000 1.119 148 T CA -0.539 61.369 62.100 -0.321 0.000 1.007 148 T CB 1.022 69.762 68.868 -0.214 0.000 1.225 148 T HN 0.354 nan 8.240 nan 0.000 0.515 149 F N 1.421 121.254 119.950 -0.195 0.000 2.293 149 F HA 0.306 4.801 4.527 -0.053 0.000 0.370 149 F C 0.311 176.029 175.800 -0.137 0.000 1.090 149 F CA -1.099 56.792 58.000 -0.181 0.000 1.133 149 F CB 0.927 39.745 39.000 -0.303 0.000 1.360 149 F HN 0.658 nan 8.300 nan 0.000 0.489 150 D N 2.295 122.754 120.400 0.098 0.000 2.325 150 D HA 0.021 4.662 4.640 0.001 0.000 0.251 150 D C 1.247 177.560 176.300 0.021 0.000 1.196 150 D CA -0.105 53.908 54.000 0.022 0.000 0.866 150 D CB 1.423 42.215 40.800 -0.013 0.000 1.101 150 D HN 0.542 nan 8.370 nan 0.000 0.476 151 T N 1.145 115.722 114.554 0.038 0.000 3.055 151 T HA 0.057 4.408 4.350 0.001 0.000 0.265 151 T C 1.769 176.498 174.700 0.049 0.000 1.111 151 T CA 0.530 62.709 62.100 0.132 0.000 1.118 151 T CB -0.042 68.996 68.868 0.283 0.000 0.909 151 T HN 0.319 nan 8.240 nan 0.000 0.501 152 A N 2.012 124.669 122.820 -0.271 0.000 1.855 152 A HA 0.348 4.668 4.320 0.001 0.000 0.215 152 A C 2.835 180.374 177.584 -0.075 0.000 1.191 152 A CA 1.701 53.560 52.037 -0.295 0.000 0.613 152 A CB -1.469 17.245 19.000 -0.477 0.000 0.829 152 A HN 0.703 nan 8.150 nan 0.000 0.442 153 A N -0.258 122.524 122.820 -0.064 0.000 1.877 153 A HA -0.061 4.260 4.320 0.001 0.000 0.216 153 A C 2.187 179.767 177.584 -0.007 0.000 1.186 153 A CA 1.586 53.608 52.037 -0.025 0.000 0.620 153 A CB -0.663 18.325 19.000 -0.021 0.000 0.822 153 A HN 0.477 nan 8.150 nan 0.000 0.443 154 L N -0.959 120.264 121.223 0.000 0.000 2.093 154 L HA -0.154 4.187 4.340 0.001 0.000 0.208 154 L C 3.040 179.928 176.870 0.030 0.000 1.085 154 L CA 1.000 55.839 54.840 -0.002 0.000 0.755 154 L CB -0.525 41.541 42.059 0.010 0.000 0.904 154 L HN 0.434 nan 8.230 nan 0.000 0.435 155 A N 0.311 123.167 122.820 0.060 0.000 1.968 155 A HA -0.051 4.270 4.320 0.001 0.000 0.217 155 A C 2.408 180.024 177.584 0.053 0.000 1.169 155 A CA 1.391 53.470 52.037 0.069 0.000 0.638 155 A CB -1.087 17.978 19.000 0.108 0.000 0.812 155 A HN 0.422 nan 8.150 nan 0.000 0.446 156 G N 0.147 108.971 108.800 0.041 0.000 2.440 156 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 156 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 156 G C 1.510 176.434 174.900 0.040 0.000 1.154 156 G CA 1.354 46.474 45.100 0.033 0.000 0.767 156 G HN 0.544 nan 8.290 nan 0.000 0.552 157 L N 0.999 122.248 121.223 0.043 0.000 2.023 157 L HA 0.316 4.657 4.340 0.001 0.000 0.205 157 L C 2.971 179.899 176.870 0.098 0.000 1.073 157 L CA 2.322 57.203 54.840 0.067 0.000 0.745 157 L CB -0.668 41.425 42.059 0.057 0.000 0.900 157 L HN 0.188 nan 8.230 nan 0.000 0.435 158 A N -1.114 121.764 122.820 0.097 0.000 1.968 158 A HA 0.054 4.375 4.320 0.001 0.000 0.217 158 A C 1.972 179.602 177.584 0.076 0.000 1.169 158 A CA 1.787 53.894 52.037 0.118 0.000 0.638 158 A CB -0.407 18.660 19.000 0.112 0.000 0.812 158 A HN 0.507 nan 8.150 nan 0.000 0.446 159 L N -2.589 118.667 121.223 0.056 0.000 3.039 159 L HA 0.327 4.667 4.340 0.001 0.000 0.269 159 L C 1.377 178.265 176.870 0.030 0.000 1.169 159 L CA 0.387 55.250 54.840 0.038 0.000 0.986 159 L CB 0.489 42.567 42.059 0.031 0.000 1.377 159 L HN 0.452 nan 8.230 nan 0.000 0.575 160 G N 0.560 109.381 108.800 0.035 0.000 2.179 160 G HA2 -0.225 3.735 3.960 0.001 0.000 0.257 160 G HA3 -0.225 3.735 3.960 0.001 0.000 0.257 160 G C 0.042 174.956 174.900 0.023 0.000 1.010 160 G CA 0.193 45.310 45.100 0.027 0.000 0.736 160 G HN 0.310 nan 8.290 nan 0.000 0.513 161 Q N -1.071 118.745 119.800 0.027 0.000 2.359 161 Q HA 0.624 4.965 4.340 0.001 0.000 0.274 161 Q C 0.890 176.918 176.000 0.046 0.000 1.074 161 Q CA 0.078 55.896 55.803 0.025 0.000 0.810 161 Q CB 1.691 30.435 28.738 0.011 0.000 1.342 161 Q HN 0.520 nan 8.270 nan 0.000 0.427 162 T N -3.601 110.985 114.554 0.052 0.000 2.971 162 T HA 0.211 4.562 4.350 0.001 0.000 0.252 162 T C 0.770 175.579 174.700 0.181 0.000 1.022 162 T CA 0.048 62.198 62.100 0.083 0.000 0.980 162 T CB 0.326 69.214 68.868 0.033 0.000 1.044 162 T HN 0.221 nan 8.240 nan 0.000 0.501 163 V N 3.467 123.444 119.914 0.106 0.000 2.530 163 V HA 0.245 4.366 4.120 0.001 0.000 0.282 163 V C 1.624 177.676 176.094 -0.070 0.000 1.048 163 V CA -0.583 61.765 62.300 0.081 0.000 0.997 163 V CB 1.016 32.843 31.823 0.007 0.000 0.987 163 V HN 0.285 nan 8.190 nan 0.000 0.477 164 L N 5.459 126.515 121.223 -0.278 0.000 1.989 164 L HA -0.172 4.169 4.340 0.001 0.000 0.211 164 L C 2.649 179.112 176.870 -0.678 0.000 1.071 164 L CA 2.695 57.138 54.840 -0.662 0.000 0.749 164 L CB -0.645 40.957 42.059 -0.760 0.000 0.890 164 L HN 0.920 nan 8.230 nan 0.000 0.431 165 S N -0.928 114.278 115.700 -0.822 0.000 2.365 165 S HA -0.283 4.188 4.470 0.001 0.000 0.225 165 S C 2.010 176.228 174.600 -0.637 0.000 1.039 165 S CA 1.618 59.042 58.200 -1.294 0.000 1.033 165 S CB -0.725 62.066 63.200 -0.681 0.000 0.887 165 S HN 0.559 nan 8.310 nan 0.000 0.447 166 K N 1.689 121.894 120.400 -0.325 0.000 2.057 166 K HA 0.150 4.471 4.320 0.001 0.000 0.206 166 K C 2.650 179.170 176.600 -0.134 0.000 1.050 166 K CA 1.002 57.189 56.287 -0.167 0.000 0.935 166 K CB -0.579 31.869 32.500 -0.086 0.000 0.715 166 K HN 0.484 nan 8.250 nan 0.000 0.439 167 A N 1.339 124.076 122.820 -0.137 0.000 1.883 167 A HA -0.220 4.101 4.320 0.001 0.000 0.217 167 A C 2.456 179.993 177.584 -0.079 0.000 1.186 167 A CA 1.695 53.690 52.037 -0.071 0.000 0.624 167 A CB -1.140 17.847 19.000 -0.022 0.000 0.822 167 A HN 0.423 nan 8.150 nan 0.000 0.444 168 C N -1.183 118.028 119.300 -0.149 0.000 2.413 168 C HA -0.147 4.314 4.460 0.001 0.000 0.276 168 C C 2.933 177.910 174.990 -0.023 0.000 1.236 168 C CA 1.278 60.256 59.018 -0.067 0.000 1.735 168 C CB -1.512 26.209 27.740 -0.032 0.000 2.031 168 C HN 0.705 nan 8.230 nan 0.000 0.474 169 Q N 0.070 119.837 119.800 -0.054 0.000 2.030 169 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 169 Q C 2.235 178.231 176.000 -0.007 0.000 0.986 169 Q CA 2.223 58.021 55.803 -0.008 0.000 0.843 169 Q CB -0.423 28.304 28.738 -0.019 0.000 0.904 169 Q HN 0.640 nan 8.270 nan 0.000 0.420 170 T N 0.535 115.077 114.554 -0.020 0.000 2.849 170 T HA -0.144 4.207 4.350 0.001 0.000 0.270 170 T C 1.632 176.331 174.700 -0.002 0.000 1.066 170 T CA 1.136 63.231 62.100 -0.009 0.000 1.130 170 T CB -0.195 68.668 68.868 -0.009 0.000 0.864 170 T HN 0.373 nan 8.240 nan 0.000 0.481 171 A N 0.295 123.114 122.820 -0.002 0.000 2.206 171 A HA 0.497 4.817 4.320 0.001 0.000 0.211 171 A C 1.938 179.523 177.584 0.002 0.000 1.158 171 A CA 0.838 52.877 52.037 0.003 0.000 0.761 171 A CB -0.675 18.330 19.000 0.007 0.000 0.801 171 A HN 0.729 nan 8.150 nan 0.000 0.473 172 G N -1.622 107.181 108.800 0.005 0.000 2.132 172 G HA2 -0.241 3.719 3.960 0.001 0.000 0.234 172 G HA3 -0.241 3.719 3.960 0.001 0.000 0.234 172 G C 0.095 175.005 174.900 0.016 0.000 0.989 172 G CA 0.401 45.505 45.100 0.006 0.000 0.676 172 G HN 0.415 nan 8.290 nan 0.000 0.522 173 M N 0.569 120.188 119.600 0.030 0.000 2.342 173 M HA 0.349 4.830 4.480 0.001 0.000 0.332 173 M C 0.349 176.698 176.300 0.082 0.000 1.166 173 M CA -0.625 54.704 55.300 0.049 0.000 1.086 173 M CB 0.783 33.421 32.600 0.063 0.000 1.541 173 M HN 0.147 nan 8.290 nan 0.000 0.462 174 D N 1.190 121.638 120.400 0.081 0.000 2.389 174 D HA 0.197 4.838 4.640 0.001 0.000 0.247 174 D C -1.821 174.600 176.300 0.201 0.000 1.128 174 D CA 0.523 54.587 54.000 0.106 0.000 0.884 174 D CB 0.749 41.588 40.800 0.065 0.000 1.194 174 D HN 0.354 nan 8.370 nan 0.000 0.441 175 F N 2.433 122.416 119.950 0.055 0.000 2.573 175 F HA 0.168 4.696 4.527 0.002 0.000 0.316 175 F C -1.001 174.857 175.800 0.096 0.000 1.148 175 F CA -0.923 57.139 58.000 0.104 0.000 0.940 175 F CB 1.748 40.776 39.000 0.047 0.000 1.214 175 F HN 0.092 nan 8.300 nan 0.000 0.448 176 D N 2.922 123.192 120.400 -0.217 0.000 2.464 176 D HA 0.190 4.831 4.640 0.001 0.000 0.243 176 D C 0.726 176.795 176.300 -0.385 0.000 1.104 176 D CA -0.154 53.705 54.000 -0.236 0.000 0.883 176 D CB 1.390 42.013 40.800 -0.295 0.000 1.050 176 D HN 0.473 nan 8.370 nan 0.000 0.524 177 S N 1.457 117.097 115.700 -0.100 0.000 2.440 177 S HA -0.194 4.277 4.470 0.001 0.000 0.240 177 S C 1.604 176.092 174.600 -0.187 0.000 1.014 177 S CA 1.176 59.341 58.200 -0.059 0.000 0.980 177 S CB -0.410 62.834 63.200 0.074 0.000 0.775 177 S HN 0.483 nan 8.310 nan 0.000 0.499 178 T N 2.058 116.479 114.554 -0.222 0.000 2.995 178 T HA 0.006 4.357 4.350 0.001 0.000 0.269 178 T C 1.617 176.120 174.700 -0.328 0.000 1.091 178 T CA 1.036 63.005 62.100 -0.218 0.000 1.128 178 T CB -0.193 68.571 68.868 -0.174 0.000 0.891 178 T HN 0.601 nan 8.240 nan 0.000 0.492 179 Q N 0.245 119.701 119.800 -0.574 0.000 2.319 179 Q HA 0.428 4.768 4.340 0.001 0.000 0.209 179 Q C 0.941 176.519 176.000 -0.704 0.000 0.884 179 Q CA -0.335 54.991 55.803 -0.795 0.000 0.938 179 Q CB 0.334 28.233 28.738 -1.400 0.000 1.098 179 Q HN 0.446 nan 8.270 nan 0.000 0.517 180 A N 0.855 123.347 122.820 -0.547 0.000 2.406 180 A HA 0.083 4.404 4.320 0.001 0.000 0.243 180 A C -0.225 177.169 177.584 -0.316 0.000 1.082 180 A CA 0.021 51.843 52.037 -0.359 0.000 0.786 180 A CB -0.047 18.678 19.000 -0.459 0.000 1.029 180 A HN 0.543 nan 8.150 nan 0.000 0.495 181 H N -1.433 117.681 119.070 0.075 0.000 2.969 181 H HA -0.119 4.436 4.556 -0.002 0.000 0.269 181 H C 0.058 175.395 175.328 0.015 0.000 1.230 181 H CA 0.961 57.022 56.048 0.022 0.000 1.123 181 H CB -1.845 27.770 29.762 -0.244 0.000 1.289 181 H HN 0.745 nan 8.280 nan 0.000 0.364 182 S N -1.050 114.720 115.700 0.116 0.000 2.521 182 S HA 0.719 5.189 4.470 0.001 0.000 0.295 182 S C 1.244 175.908 174.600 0.108 0.000 1.098 182 S CA 0.136 58.393 58.200 0.095 0.000 0.999 182 S CB 1.708 64.927 63.200 0.032 0.000 1.034 182 S HN 0.406 nan 8.310 nan 0.000 0.483 183 A N 4.858 127.746 122.820 0.112 0.000 1.873 183 A HA -0.064 4.256 4.320 0.001 0.000 0.218 183 A C 1.990 179.591 177.584 0.027 0.000 1.193 183 A CA 1.665 53.765 52.037 0.105 0.000 0.629 183 A CB -1.106 17.999 19.000 0.175 0.000 0.826 183 A HN 0.850 nan 8.150 nan 0.000 0.447 184 L N -2.397 118.763 121.223 -0.105 0.000 1.989 184 L HA -0.220 4.120 4.340 0.001 0.000 0.211 184 L C 2.640 179.479 176.870 -0.052 0.000 1.071 184 L CA 2.235 56.975 54.840 -0.167 0.000 0.749 184 L CB -0.572 41.280 42.059 -0.344 0.000 0.890 184 L HN 0.642 nan 8.230 nan 0.000 0.431 185 Y N 0.855 121.076 120.300 -0.132 0.000 2.181 185 Y HA -0.296 4.256 4.550 0.003 0.000 0.288 185 Y C 2.296 178.136 175.900 -0.100 0.000 1.146 185 Y CA 1.900 59.919 58.100 -0.136 0.000 1.164 185 Y CB -0.171 38.179 38.460 -0.183 0.000 0.982 185 Y HN 0.263 nan 8.280 nan 0.000 0.515 186 D N -0.917 119.478 120.400 -0.007 0.000 2.117 186 D HA -0.139 4.502 4.640 0.001 0.000 0.198 186 D C 2.141 178.416 176.300 -0.041 0.000 0.982 186 D CA 1.944 55.933 54.000 -0.018 0.000 0.828 186 D CB -0.499 40.372 40.800 0.118 0.000 0.967 186 D HN 0.369 nan 8.370 nan 0.000 0.464 187 T N 0.875 115.420 114.554 -0.015 0.000 2.746 187 T HA -0.155 4.196 4.350 0.001 0.000 0.267 187 T C 1.708 176.383 174.700 -0.041 0.000 1.039 187 T CA 1.007 63.107 62.100 -0.000 0.000 1.142 187 T CB -0.003 68.878 68.868 0.021 0.000 0.866 187 T HN 0.139 nan 8.240 nan 0.000 0.444 188 E N 1.313 121.449 120.200 -0.107 0.000 2.031 188 E HA -0.143 4.208 4.350 0.001 0.000 0.193 188 E C 2.485 178.996 176.600 -0.148 0.000 0.994 188 E CA 0.927 57.251 56.400 -0.126 0.000 0.800 188 E CB -0.038 29.562 29.700 -0.167 0.000 0.752 188 E HN 0.234 nan 8.360 nan 0.000 0.447 189 R N -0.076 120.261 120.500 -0.272 0.000 2.081 189 R HA -0.070 4.270 4.340 0.001 0.000 0.235 189 R C 2.407 178.694 176.300 -0.021 0.000 1.131 189 R CA 1.528 57.523 56.100 -0.175 0.000 0.960 189 R CB -1.194 28.969 30.300 -0.227 0.000 0.856 189 R HN 0.231 nan 8.270 nan 0.000 0.436 190 T N 1.267 115.819 114.554 -0.004 0.000 2.788 190 T HA -0.077 4.274 4.350 0.001 0.000 0.268 190 T C 1.921 176.678 174.700 0.096 0.000 1.044 190 T CA 1.447 63.582 62.100 0.059 0.000 1.139 190 T CB -0.181 68.730 68.868 0.072 0.000 0.867 190 T HN 0.370 nan 8.240 nan 0.000 0.454 191 A N 0.924 123.782 122.820 0.064 0.000 1.898 191 A HA -0.027 4.294 4.320 0.001 0.000 0.216 191 A C 2.570 180.236 177.584 0.137 0.000 1.181 191 A CA 1.237 53.337 52.037 0.104 0.000 0.620 191 A CB -0.946 18.088 19.000 0.058 0.000 0.819 191 A HN 0.352 nan 8.150 nan 0.000 0.442 192 V N -0.235 119.721 119.914 0.070 0.000 2.358 192 V HA -0.215 3.905 4.120 0.001 0.000 0.246 192 V C 2.494 178.632 176.094 0.072 0.000 1.047 192 V CA 1.874 64.208 62.300 0.056 0.000 1.035 192 V CB -0.770 31.060 31.823 0.012 0.000 0.658 192 V HN 0.605 nan 8.190 nan 0.000 0.452 193 L N -0.269 121.005 121.223 0.085 0.000 2.012 193 L HA -0.181 4.159 4.340 0.001 0.000 0.210 193 L C 2.178 179.123 176.870 0.124 0.000 1.073 193 L CA 2.156 57.050 54.840 0.089 0.000 0.748 193 L CB -0.786 41.325 42.059 0.087 0.000 0.891 193 L HN 0.339 nan 8.230 nan 0.000 0.431 194 F N -0.302 119.664 119.950 0.027 0.000 2.102 194 F HA -0.249 4.276 4.527 -0.004 0.000 0.298 194 F C 2.499 178.319 175.800 0.032 0.000 1.105 194 F CA 1.860 59.872 58.000 0.020 0.000 1.239 194 F CB -0.876 38.135 39.000 0.017 0.000 0.991 194 F HN 0.195 nan 8.300 nan 0.000 0.474 195 C N 0.534 119.864 119.300 0.051 0.000 2.401 195 C HA -0.212 4.248 4.460 0.001 0.000 0.276 195 C C 2.722 177.674 174.990 -0.064 0.000 1.233 195 C CA 1.573 60.574 59.018 -0.029 0.000 1.753 195 C CB -1.264 26.528 27.740 0.088 0.000 2.029 195 C HN 0.648 nan 8.230 nan 0.000 0.478 196 E N 1.226 121.409 120.200 -0.028 0.000 2.072 196 E HA -0.131 4.220 4.350 0.001 0.000 0.191 196 E C 1.779 178.362 176.600 -0.029 0.000 0.985 196 E CA 1.408 57.794 56.400 -0.024 0.000 0.801 196 E CB -0.506 29.187 29.700 -0.011 0.000 0.750 196 E HN 0.632 nan 8.360 nan 0.000 0.452 197 I N -0.205 120.326 120.570 -0.065 0.000 2.226 197 I HA -0.246 3.924 4.170 0.001 0.000 0.245 197 I C 2.216 178.299 176.117 -0.058 0.000 1.100 197 I CA 0.909 62.178 61.300 -0.051 0.000 1.374 197 I CB -0.214 37.737 38.000 -0.082 0.000 1.057 197 I HN 0.062 nan 8.210 nan 0.000 0.413 198 V N 1.117 120.898 119.914 -0.223 0.000 2.307 198 V HA -0.243 3.878 4.120 0.001 0.000 0.245 198 V C 2.114 178.246 176.094 0.064 0.000 1.045 198 V CA 1.839 64.034 62.300 -0.174 0.000 1.024 198 V CB -0.827 30.790 31.823 -0.344 0.000 0.651 198 V HN 0.443 nan 8.190 nan 0.000 0.449 199 N N 0.158 118.919 118.700 0.102 0.000 2.166 199 N HA -0.165 4.575 4.740 0.001 0.000 0.186 199 N C 1.936 177.603 175.510 0.261 0.000 1.019 199 N CA 1.347 54.568 53.050 0.286 0.000 0.856 199 N CB -0.432 38.154 38.487 0.165 0.000 0.993 199 N HN 0.461 nan 8.380 nan 0.000 0.426 200 R N -0.191 120.395 120.500 0.144 0.000 2.066 200 R HA -0.111 4.230 4.340 0.001 0.000 0.232 200 R C 2.165 178.573 176.300 0.180 0.000 1.131 200 R CA 0.930 57.102 56.100 0.119 0.000 0.955 200 R CB -0.355 29.992 30.300 0.078 0.000 0.851 200 R HN 0.336 nan 8.270 nan 0.000 0.432 201 W N 2.316 123.643 121.300 0.045 0.000 2.321 201 W HA -0.264 4.407 4.660 0.019 0.000 0.306 201 W C 1.813 178.408 176.519 0.127 0.000 1.217 201 W CA 1.944 59.325 57.345 0.061 0.000 1.257 201 W CB -0.164 29.309 29.460 0.021 0.000 1.145 201 W HN 0.162 nan 8.180 nan 0.000 0.509 202 K N 0.901 121.538 120.400 0.394 0.000 2.001 202 K HA -0.238 4.082 4.320 0.001 0.000 0.208 202 K C 2.385 179.149 176.600 0.274 0.000 1.048 202 K CA 2.188 58.686 56.287 0.352 0.000 0.932 202 K CB -0.529 32.174 32.500 0.339 0.000 0.715 202 K HN 0.132 nan 8.250 nan 0.000 0.437 203 R N 0.644 121.358 120.500 0.355 0.000 2.152 203 R HA -0.086 4.255 4.340 0.001 0.000 0.232 203 R C 1.814 178.176 176.300 0.104 0.000 1.117 203 R CA 1.259 57.532 56.100 0.289 0.000 0.981 203 R CB -0.490 29.941 30.300 0.218 0.000 0.870 203 R HN 0.236 nan 8.270 nan 0.000 0.451 204 L N 0.714 121.949 121.223 0.020 0.000 2.599 204 L HA 0.203 4.543 4.340 0.001 0.000 0.230 204 L C 0.873 177.678 176.870 -0.108 0.000 1.141 204 L CA 0.647 55.441 54.840 -0.077 0.000 0.877 204 L CB 0.104 42.063 42.059 -0.167 0.000 1.009 204 L HN 0.713 nan 8.230 nan 0.000 0.447 205 G N -0.451 108.317 108.800 -0.052 0.000 2.136 205 G HA2 -0.260 3.701 3.960 0.001 0.000 0.242 205 G HA3 -0.260 3.701 3.960 0.001 0.000 0.242 205 G C 0.864 175.714 174.900 -0.083 0.000 0.989 205 G CA 0.148 45.219 45.100 -0.048 0.000 0.682 205 G HN 0.459 nan 8.290 nan 0.000 0.522 206 G N -1.181 107.509 108.800 -0.183 0.000 2.484 206 G HA2 0.200 4.161 3.960 0.001 0.000 0.218 206 G HA3 0.200 4.161 3.960 0.001 0.000 0.218 206 G C 0.643 175.777 174.900 0.390 0.000 1.130 206 G CA 0.978 45.964 45.100 -0.189 0.000 0.784 206 G HN 0.693 nan 8.290 nan 0.000 0.543 207 W N 1.192 122.591 121.300 0.165 0.000 2.998 207 W HA 0.426 5.092 4.660 0.010 0.000 0.335 207 W C -2.524 174.007 176.519 0.020 0.000 1.110 207 W CA -2.087 55.343 57.345 0.142 0.000 1.230 207 W CB 2.255 31.824 29.460 0.182 0.000 1.405 207 W HN -0.112 nan 8.180 nan 0.000 0.493 208 P HA 0.023 nan 4.420 nan 0.000 0.275 208 P C 0.799 177.718 177.300 -0.635 0.000 1.270 208 P CA -0.206 62.051 63.100 -1.405 0.000 0.791 208 P CB 1.278 32.351 31.700 -1.045 0.000 1.089 209 L N 0.391 121.243 121.223 -0.618 0.000 2.201 209 L HA -0.120 4.220 4.340 0.001 0.000 0.212 209 L C 2.442 179.204 176.870 -0.180 0.000 1.105 209 L CA 2.173 56.866 54.840 -0.245 0.000 0.775 209 L CB -2.199 39.753 42.059 -0.178 0.000 0.913 209 L HN 0.470 nan 8.230 nan 0.000 0.440 210 S N -1.301 114.263 115.700 -0.226 0.000 2.522 210 S HA 0.037 4.508 4.470 0.001 0.000 0.227 210 S C 2.114 176.635 174.600 -0.132 0.000 0.986 210 S CA 0.483 58.590 58.200 -0.154 0.000 0.929 210 S CB -0.275 62.833 63.200 -0.154 0.000 0.769 210 S HN 0.278 nan 8.310 nan 0.000 0.529 211 A N 2.361 125.089 122.820 -0.154 0.000 1.908 211 A HA 0.191 4.511 4.320 0.001 0.000 0.218 211 A C 2.574 180.112 177.584 -0.077 0.000 1.181 211 A CA 1.751 53.720 52.037 -0.113 0.000 0.627 211 A CB -1.591 17.341 19.000 -0.112 0.000 0.818 211 A HN 0.897 nan 8.150 nan 0.000 0.445 212 A N -0.948 121.829 122.820 -0.071 0.000 1.948 212 A HA -0.113 4.208 4.320 0.001 0.000 0.220 212 A C 1.355 178.910 177.584 -0.049 0.000 1.177 212 A CA 1.560 53.563 52.037 -0.056 0.000 0.636 212 A CB -0.207 18.763 19.000 -0.049 0.000 0.815 212 A HN 0.606 nan 8.150 nan 0.000 0.449 213 E N 0.000 120.169 120.200 -0.051 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 213 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440