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 3a6j_1_C DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVXXG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYQ NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.615 176.600 0.026 0.000 0.988 3 K CA 0.000 56.295 56.287 0.014 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 S N 1.159 116.891 115.700 0.053 0.000 2.568 4 S HA 0.103 4.573 4.470 -0.000 0.000 0.282 4 S C 0.979 175.605 174.600 0.043 0.000 1.338 4 S CA 0.024 58.280 58.200 0.094 0.000 1.045 4 S CB 0.744 64.040 63.200 0.159 0.000 0.873 4 S HN 0.528 nan 8.310 nan 0.000 0.516 5 V N 2.610 122.505 119.914 -0.033 0.000 3.647 5 V HA 0.470 4.589 4.120 -0.000 0.000 0.279 5 V C -0.089 175.843 176.094 -0.270 0.000 1.314 5 V CA -0.091 62.099 62.300 -0.183 0.000 1.125 5 V CB -1.071 30.570 31.823 -0.304 0.000 0.907 5 V HN 0.635 nan 8.190 nan 0.000 0.434 6 F N 0.031 119.998 119.950 0.029 0.000 2.411 6 F HA 0.508 5.034 4.527 -0.001 0.000 0.355 6 F C 1.485 177.313 175.800 0.047 0.000 1.117 6 F CA -0.201 57.819 58.000 0.033 0.000 1.139 6 F CB 1.729 40.742 39.000 0.021 0.000 1.120 6 F HN -0.197 nan 8.300 nan 0.000 0.493 7 V N 3.447 123.487 119.914 0.211 0.000 2.324 7 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 7 V C 2.348 178.507 176.094 0.107 0.000 1.060 7 V CA 2.452 64.849 62.300 0.160 0.000 1.042 7 V CB -1.102 30.789 31.823 0.113 0.000 0.650 7 V HN 1.070 nan 8.190 nan 0.000 0.450 8 G N -0.647 108.227 108.800 0.123 0.000 2.448 8 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.219 8 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.219 8 G C 1.295 176.234 174.900 0.065 0.000 1.127 8 G CA 0.681 45.821 45.100 0.067 0.000 0.766 8 G HN 0.633 nan 8.290 nan 0.000 0.552 9 E N -0.439 119.825 120.200 0.108 0.000 2.479 9 E HA 0.236 4.586 4.350 -0.000 0.000 0.193 9 E C 0.335 176.982 176.600 0.079 0.000 1.049 9 E CA -0.296 56.155 56.400 0.084 0.000 0.870 9 E CB 0.323 30.088 29.700 0.108 0.000 0.944 9 E HN 0.349 nan 8.360 nan 0.000 0.492 10 L N 1.008 122.284 121.223 0.088 0.000 2.358 10 L HA 0.291 4.631 4.340 -0.000 0.000 0.268 10 L C 0.849 177.761 176.870 0.070 0.000 1.032 10 L CA -0.855 54.033 54.840 0.081 0.000 0.805 10 L CB 1.325 43.458 42.059 0.123 0.000 1.253 10 L HN -0.028 nan 8.230 nan 0.000 0.452 11 T N -3.418 111.163 114.554 0.044 0.000 2.874 11 T HA 0.079 4.428 4.350 -0.000 0.000 0.281 11 T C 1.168 175.918 174.700 0.084 0.000 0.994 11 T CA -0.700 61.420 62.100 0.033 0.000 1.015 11 T CB 0.945 69.767 68.868 -0.077 0.000 1.028 11 T HN 0.803 nan 8.240 nan 0.000 0.523 12 W N 0.974 122.285 121.300 0.018 0.000 2.392 12 W HA -0.010 4.650 4.660 -0.000 0.000 0.279 12 W C 0.987 177.551 176.519 0.073 0.000 1.225 12 W CA 0.431 57.795 57.345 0.032 0.000 1.233 12 W CB -0.765 28.688 29.460 -0.012 0.000 1.122 12 W HN 0.497 nan 8.180 nan 0.000 0.561 13 K N 1.430 121.457 120.400 -0.622 0.000 2.057 13 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 13 K C 1.826 178.290 176.600 -0.226 0.000 1.050 13 K CA 1.685 57.583 56.287 -0.650 0.000 0.935 13 K CB -0.565 31.464 32.500 -0.785 0.000 0.715 13 K HN 0.336 nan 8.250 nan 0.000 0.439 14 E N -0.183 119.936 120.200 -0.134 0.000 2.106 14 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 14 E C 1.951 178.561 176.600 0.018 0.000 0.984 14 E CA 0.979 57.349 56.400 -0.051 0.000 0.806 14 E CB -0.228 29.459 29.700 -0.021 0.000 0.750 14 E HN 0.281 nan 8.360 nan 0.000 0.458 15 Y N 1.849 122.130 120.300 -0.031 0.000 2.163 15 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 15 Y C 2.265 178.165 175.900 0.000 0.000 1.136 15 Y CA 1.896 59.995 58.100 -0.001 0.000 1.147 15 Y CB -0.026 38.448 38.460 0.023 0.000 0.987 15 Y HN -0.033 nan 8.280 nan 0.000 0.509 16 E N 0.090 120.334 120.200 0.073 0.000 2.085 16 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 16 E C 2.258 178.803 176.600 -0.091 0.000 0.994 16 E CA 1.223 57.629 56.400 0.010 0.000 0.801 16 E CB -0.340 29.453 29.700 0.155 0.000 0.743 16 E HN 0.574 nan 8.360 nan 0.000 0.453 17 A N 1.357 124.124 122.820 -0.089 0.000 1.902 17 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 17 A C 2.164 179.678 177.584 -0.116 0.000 1.181 17 A CA 1.262 53.244 52.037 -0.092 0.000 0.623 17 A CB -0.409 18.539 19.000 -0.086 0.000 0.818 17 A HN 0.125 nan 8.150 nan 0.000 0.443 18 R N -0.278 120.129 120.500 -0.154 0.000 2.092 18 R HA 0.020 4.359 4.340 -0.000 0.000 0.231 18 R C 1.051 177.222 176.300 -0.216 0.000 1.119 18 R CA 0.626 56.623 56.100 -0.172 0.000 0.970 18 R CB -1.212 28.984 30.300 -0.175 0.000 0.864 18 R HN 0.413 nan 8.270 nan 0.000 0.440 23 D N -0.612 119.713 120.400 -0.126 0.000 2.346 23 D HA 0.282 4.922 4.640 -0.000 0.000 0.206 23 D C 1.257 177.464 176.300 -0.156 0.000 1.001 23 D CA 0.780 54.708 54.000 -0.120 0.000 0.871 23 D CB 0.171 40.922 40.800 -0.082 0.000 0.943 23 D HN 0.532 nan 8.370 nan 0.000 0.518 24 C N 0.873 120.068 119.300 -0.175 0.000 2.644 24 C HA 0.520 4.979 4.460 -0.000 0.000 0.417 24 C C 0.497 175.334 174.990 -0.256 0.000 1.304 24 C CA -0.392 58.514 59.018 -0.187 0.000 2.035 24 C CB 0.059 27.688 27.740 -0.185 0.000 2.673 24 C HN 0.367 nan 8.230 nan 0.000 0.602 25 V N 7.818 127.589 119.914 -0.239 0.000 2.407 25 V HA 0.371 4.491 4.120 -0.000 0.000 0.278 25 V C 0.196 176.175 176.094 -0.192 0.000 1.037 25 V CA -0.153 61.956 62.300 -0.318 0.000 0.900 25 V CB 1.154 32.829 31.823 -0.246 0.000 0.983 25 V HN 0.711 nan 8.190 nan 0.000 0.459 26 L N 5.910 127.024 121.223 -0.181 0.000 2.322 26 L HA 0.656 4.996 4.340 -0.000 0.000 0.279 26 L C -0.243 176.611 176.870 -0.026 0.000 1.036 26 L CA -0.366 54.444 54.840 -0.051 0.000 0.807 26 L CB 1.733 43.807 42.059 0.025 0.000 1.226 26 L HN 0.502 nan 8.230 nan 0.000 0.433 27 M N 4.473 124.075 119.600 0.004 0.000 2.395 27 M HA 0.444 4.924 4.480 -0.000 0.000 0.307 27 M C -1.413 174.914 176.300 0.045 0.000 1.091 27 M CA -0.657 54.653 55.300 0.017 0.000 0.919 27 M CB 2.732 35.321 32.600 -0.019 0.000 1.662 27 M HN 0.272 nan 8.290 nan 0.000 0.440 28 L N 6.196 127.456 121.223 0.062 0.000 2.372 28 L HA 0.650 4.990 4.340 -0.000 0.000 0.273 28 L C -2.602 174.314 176.870 0.076 0.000 0.989 28 L CA -1.456 53.430 54.840 0.077 0.000 0.841 28 L CB 1.591 43.701 42.059 0.086 0.000 1.225 28 L HN 0.320 nan 8.230 nan 0.000 0.414 29 P HA 0.218 nan 4.420 nan 0.000 0.279 29 P C -1.201 176.155 177.300 0.094 0.000 1.239 29 P CA -0.203 62.946 63.100 0.081 0.000 0.789 29 P CB 1.698 33.445 31.700 0.079 0.000 0.933 30 V N 3.198 123.180 119.914 0.114 0.000 2.349 30 V HA 0.548 4.667 4.120 -0.000 0.000 0.284 30 V C 0.889 177.087 176.094 0.174 0.000 1.014 30 V CA -0.143 62.237 62.300 0.133 0.000 0.826 30 V CB 1.053 32.961 31.823 0.141 0.000 1.009 30 V HN 0.837 nan 8.190 nan 0.000 0.431 31 G N 2.946 111.827 108.800 0.135 0.000 3.341 31 G HA2 0.978 4.937 3.960 -0.000 0.000 0.177 31 G HA3 0.978 4.937 3.960 -0.000 0.000 0.177 31 G C -0.390 174.543 174.900 0.054 0.000 1.236 31 G CA -0.075 45.112 45.100 0.144 0.000 0.888 31 G HN 1.283 nan 8.290 nan 0.000 0.644 32 A N -2.137 120.645 122.820 -0.063 0.000 2.522 32 A HA 0.540 4.859 4.320 -0.000 0.000 0.291 32 A C -2.286 175.193 177.584 -0.175 0.000 1.039 32 A CA -0.453 51.460 52.037 -0.206 0.000 0.643 32 A CB 0.954 19.575 19.000 -0.631 0.000 1.310 32 A HN 1.522 nan 8.150 nan 0.000 0.436 33 L N 1.003 122.126 121.223 -0.166 0.000 2.318 33 L HA 0.801 5.140 4.340 -0.000 0.000 0.277 33 L C -0.256 176.614 176.870 0.001 0.000 1.008 33 L CA 0.247 55.029 54.840 -0.098 0.000 0.846 33 L CB 0.825 42.810 42.059 -0.124 0.000 1.220 33 L HN 0.798 nan 8.230 nan 0.000 0.423 34 E N 2.381 122.634 120.200 0.088 0.000 2.366 34 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 34 E C -1.324 175.404 176.600 0.213 0.000 0.923 34 E CA -0.852 55.626 56.400 0.131 0.000 0.761 34 E CB 1.586 31.376 29.700 0.150 0.000 1.231 34 E HN 0.650 nan 8.360 nan 0.000 0.443 35 Q N 1.886 121.736 119.800 0.083 0.000 2.361 35 Q HA 0.103 4.442 4.340 -0.000 0.000 0.276 35 Q C -0.972 175.017 176.000 -0.018 0.000 1.022 35 Q CA 0.807 56.635 55.803 0.042 0.000 0.898 35 Q CB 0.433 29.117 28.738 -0.090 0.000 1.246 35 Q HN 0.510 nan 8.270 nan 0.000 0.410 36 H N 1.704 120.728 119.070 -0.075 0.000 2.674 36 H HA 0.500 5.056 4.556 -0.000 0.000 0.235 36 H C 0.133 175.343 175.328 -0.196 0.000 1.330 36 H CA 0.407 56.329 56.048 -0.211 0.000 1.052 36 H CB 0.665 30.288 29.762 -0.231 0.000 1.954 36 H HN 1.113 nan 8.280 nan 0.000 0.566 37 G N -0.445 108.342 108.800 -0.023 0.000 2.725 37 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 37 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 37 G C 0.356 175.392 174.900 0.226 0.000 1.357 37 G CA -0.091 45.063 45.100 0.091 0.000 0.866 37 G HN 0.652 nan 8.290 nan 0.000 0.548 38 H N 0.120 119.295 119.070 0.176 0.000 2.544 38 H HA 0.018 4.573 4.556 -0.001 0.000 0.269 38 H C 2.030 177.437 175.328 0.132 0.000 0.970 38 H CA 0.914 57.044 56.048 0.136 0.000 1.219 38 H CB 0.181 30.030 29.762 0.144 0.000 1.421 38 H HN 0.661 nan 8.280 nan 0.000 0.555 39 H N -0.710 118.452 119.070 0.153 0.000 2.586 39 H HA 0.244 4.800 4.556 -0.001 0.000 0.273 39 H C 0.364 175.733 175.328 0.067 0.000 0.997 39 H CA -0.114 55.989 56.048 0.092 0.000 1.177 39 H CB 0.358 30.158 29.762 0.064 0.000 1.471 39 H HN 0.234 nan 8.280 nan 0.000 0.538 40 M N 1.517 120.865 119.600 -0.420 0.000 2.575 40 M HA 0.404 4.884 4.480 -0.000 0.000 0.284 40 M C -0.414 175.796 176.300 -0.150 0.000 1.253 40 M CA -0.782 54.330 55.300 -0.313 0.000 0.861 40 M CB 2.415 34.713 32.600 -0.503 0.000 1.733 40 M HN 0.267 nan 8.290 nan 0.000 0.462 41 C N 1.439 120.667 119.300 -0.119 0.000 2.640 41 C HA 0.354 4.814 4.460 -0.000 0.000 0.330 41 C C 1.213 176.146 174.990 -0.094 0.000 1.416 41 C CA -0.448 58.517 59.018 -0.088 0.000 2.396 41 C CB -0.118 27.564 27.740 -0.097 0.000 2.330 41 C HN 1.018 nan 8.230 nan 0.000 0.704 42 M N 1.347 120.916 119.600 -0.052 0.000 2.428 42 M HA 0.079 4.559 4.480 -0.000 0.000 0.239 42 M C 1.380 177.646 176.300 -0.057 0.000 1.121 42 M CA 0.504 55.809 55.300 0.009 0.000 1.019 42 M CB -0.690 31.938 32.600 0.047 0.000 1.485 42 M HN 0.934 nan 8.290 nan 0.000 0.484 43 N N -0.267 118.353 118.700 -0.133 0.000 2.251 43 N HA 0.073 4.813 4.740 -0.000 0.000 0.217 43 N C 0.921 176.327 175.510 -0.172 0.000 1.124 43 N CA -0.296 52.664 53.050 -0.149 0.000 0.843 43 N CB 0.302 38.691 38.487 -0.163 0.000 1.024 43 N HN -0.034 nan 8.380 nan 0.000 0.501 44 V N 1.468 121.220 119.914 -0.270 0.000 2.278 44 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 44 V C 1.515 177.576 176.094 -0.056 0.000 1.062 44 V CA 1.993 64.138 62.300 -0.259 0.000 1.038 44 V CB -0.468 30.990 31.823 -0.607 0.000 0.646 44 V HN 0.418 nan 8.190 nan 0.000 0.447 45 D N -0.720 119.697 120.400 0.029 0.000 2.350 45 D HA -0.069 4.570 4.640 -0.000 0.000 0.216 45 D C 1.819 178.209 176.300 0.150 0.000 0.968 45 D CA 0.760 54.894 54.000 0.222 0.000 0.894 45 D CB 0.117 41.116 40.800 0.332 0.000 0.909 45 D HN 0.392 nan 8.370 nan 0.000 0.520 46 V N 0.038 119.971 119.914 0.032 0.000 2.581 46 V HA -0.021 4.099 4.120 -0.000 0.000 0.240 46 V C 2.495 178.583 176.094 -0.010 0.000 1.054 46 V CA 0.331 62.633 62.300 0.002 0.000 1.076 46 V CB -0.133 31.648 31.823 -0.070 0.000 0.748 46 V HN 0.120 nan 8.190 nan 0.000 0.474 47 L N -0.189 120.997 121.223 -0.062 0.000 2.013 47 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 47 L C 2.456 179.358 176.870 0.052 0.000 1.073 47 L CA 1.770 56.566 54.840 -0.073 0.000 0.753 47 L CB -0.628 41.291 42.059 -0.232 0.000 0.890 47 L HN 0.305 nan 8.230 nan 0.000 0.432 48 L N -0.241 121.009 121.223 0.045 0.000 1.994 48 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 48 L C -0.062 176.665 176.870 -0.238 0.000 1.071 48 L CA 1.368 56.183 54.840 -0.042 0.000 0.745 48 L CB -2.119 39.953 42.059 0.022 0.000 0.892 48 L HN 0.255 nan 8.230 nan 0.000 0.431 49 P HA -0.105 nan 4.420 nan 0.000 0.221 49 P C 1.427 178.681 177.300 -0.077 0.000 1.150 49 P CA 1.370 64.340 63.100 -0.216 0.000 0.800 49 P CB -0.078 31.634 31.700 0.020 0.000 0.787 50 T N 0.287 114.844 114.554 0.005 0.000 2.777 50 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 50 T C 2.110 176.870 174.700 0.100 0.000 1.040 50 T CA 1.575 63.727 62.100 0.087 0.000 1.141 50 T CB -0.745 68.194 68.868 0.118 0.000 0.868 50 T HN 0.075 nan 8.240 nan 0.000 0.444 51 A N 0.985 123.850 122.820 0.075 0.000 1.933 51 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 51 A C 2.551 180.125 177.584 -0.017 0.000 1.175 51 A CA 1.243 53.323 52.037 0.071 0.000 0.628 51 A CB -0.921 18.123 19.000 0.074 0.000 0.814 51 A HN 0.360 nan 8.150 nan 0.000 0.444 52 V N -1.159 118.700 119.914 -0.092 0.000 2.358 52 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 52 V C 2.629 178.666 176.094 -0.095 0.000 1.047 52 V CA 1.878 64.106 62.300 -0.121 0.000 1.035 52 V CB -1.075 30.623 31.823 -0.209 0.000 0.658 52 V HN 0.700 nan 8.190 nan 0.000 0.452 53 C N -0.179 119.073 119.300 -0.080 0.000 2.413 53 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 53 C C 2.837 177.750 174.990 -0.128 0.000 1.248 53 C CA 1.660 60.627 59.018 -0.085 0.000 1.742 53 C CB -0.880 26.830 27.740 -0.050 0.000 2.017 53 C HN 0.600 nan 8.230 nan 0.000 0.481 54 K N 0.466 120.801 120.400 -0.109 0.000 2.032 54 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 54 K C 2.257 178.783 176.600 -0.122 0.000 1.048 54 K CA 1.582 57.764 56.287 -0.175 0.000 0.927 54 K CB -0.195 32.322 32.500 0.028 0.000 0.712 54 K HN 0.454 nan 8.250 nan 0.000 0.441 55 R N -0.017 120.440 120.500 -0.071 0.000 2.092 55 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 55 R C 2.310 178.566 176.300 -0.072 0.000 1.119 55 R CA 1.183 57.246 56.100 -0.061 0.000 0.970 55 R CB -0.192 30.079 30.300 -0.049 0.000 0.864 55 R HN 0.058 nan 8.270 nan 0.000 0.440 56 V N 0.910 120.773 119.914 -0.086 0.000 2.358 56 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 56 V C 2.392 178.436 176.094 -0.084 0.000 1.047 56 V CA 1.935 64.184 62.300 -0.084 0.000 1.035 56 V CB -0.612 31.152 31.823 -0.098 0.000 0.658 56 V HN 0.403 nan 8.190 nan 0.000 0.452 57 A N -0.278 122.476 122.820 -0.111 0.000 1.933 57 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 57 A C 2.142 179.663 177.584 -0.105 0.000 1.175 57 A CA 1.950 53.913 52.037 -0.123 0.000 0.628 57 A CB -0.460 18.423 19.000 -0.194 0.000 0.814 57 A HN 0.645 nan 8.150 nan 0.000 0.444 58 E N -0.607 119.533 120.200 -0.100 0.000 2.106 58 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 58 E C 2.330 178.899 176.600 -0.053 0.000 0.984 58 E CA 0.985 57.341 56.400 -0.072 0.000 0.806 58 E CB -0.145 29.520 29.700 -0.058 0.000 0.750 58 E HN 0.541 nan 8.360 nan 0.000 0.458 59 R N 0.584 121.054 120.500 -0.050 0.000 2.073 59 R HA -0.013 4.326 4.340 -0.000 0.000 0.229 59 R C 2.517 178.797 176.300 -0.034 0.000 1.120 59 R CA 1.254 57.331 56.100 -0.037 0.000 0.967 59 R CB -0.238 30.042 30.300 -0.034 0.000 0.862 59 R HN 0.317 nan 8.270 nan 0.000 0.436 60 I N -3.141 117.406 120.570 -0.039 0.000 3.883 60 I HA 0.364 4.534 4.170 -0.000 0.000 0.326 60 I C 0.501 176.596 176.117 -0.037 0.000 1.283 60 I CA 0.387 61.669 61.300 -0.030 0.000 1.161 60 I CB 0.574 38.562 38.000 -0.020 0.000 1.012 60 I HN 0.176 nan 8.210 nan 0.000 0.421 61 G N 2.002 110.773 108.800 -0.049 0.000 2.256 61 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.272 61 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.272 61 G C 0.093 174.953 174.900 -0.067 0.000 1.076 61 G CA 0.139 45.206 45.100 -0.055 0.000 0.882 61 G HN 0.944 nan 8.290 nan 0.000 0.497 62 A N -0.762 122.012 122.820 -0.078 0.000 2.282 62 A HA 0.973 5.293 4.320 -0.000 0.000 0.324 62 A C 0.104 177.629 177.584 -0.098 0.000 1.119 62 A CA -0.765 51.219 52.037 -0.088 0.000 0.880 62 A CB 1.197 20.148 19.000 -0.082 0.000 1.294 62 A HN 0.868 nan 8.150 nan 0.000 0.493 63 L N 0.137 121.312 121.223 -0.081 0.000 2.342 63 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 63 L C -1.107 175.724 176.870 -0.064 0.000 1.008 63 L CA -0.983 53.820 54.840 -0.062 0.000 0.818 63 L CB 2.072 44.148 42.059 0.028 0.000 1.296 63 L HN 0.401 nan 8.230 nan 0.000 0.427 64 V N 3.119 122.962 119.914 -0.118 0.000 2.384 64 V HA 0.403 4.523 4.120 -0.000 0.000 0.287 64 V C 0.369 176.520 176.094 0.094 0.000 1.020 64 V CA -0.613 61.641 62.300 -0.076 0.000 0.850 64 V CB 1.559 33.205 31.823 -0.295 0.000 0.987 64 V HN 0.638 nan 8.190 nan 0.000 0.436 65 M N 5.001 124.669 119.600 0.113 0.000 2.247 65 M HA 0.401 4.881 4.480 -0.000 0.000 0.326 65 M C -2.342 174.049 176.300 0.151 0.000 1.134 65 M CA -2.235 53.144 55.300 0.132 0.000 1.136 65 M CB 0.206 32.872 32.600 0.109 0.000 1.454 65 M HN 0.275 nan 8.290 nan 0.000 0.467 66 P HA 0.088 nan 4.420 nan 0.000 0.265 66 P C -0.001 177.349 177.300 0.085 0.000 1.193 66 P CA 0.129 63.285 63.100 0.094 0.000 0.765 66 P CB 0.307 32.041 31.700 0.056 0.000 0.823 67 G N 2.895 111.739 108.800 0.074 0.000 2.539 67 G HA2 0.356 4.316 3.960 -0.000 0.000 0.258 67 G HA3 0.356 4.316 3.960 -0.000 0.000 0.258 67 G C -0.543 174.388 174.900 0.051 0.000 1.202 67 G CA -0.690 44.449 45.100 0.066 0.000 0.851 67 G HN 0.420 nan 8.290 nan 0.000 0.556 68 L N 1.709 122.970 121.223 0.063 0.000 2.313 68 L HA 0.136 4.476 4.340 -0.000 0.000 0.282 68 L C 1.253 178.138 176.870 0.024 0.000 1.092 68 L CA -0.556 54.327 54.840 0.072 0.000 0.831 68 L CB 1.399 43.517 42.059 0.099 0.000 1.159 68 L HN 0.559 nan 8.230 nan 0.000 0.442 69 Q N 2.602 122.388 119.800 -0.023 0.000 2.331 69 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 69 Q C -0.532 175.191 176.000 -0.462 0.000 0.944 69 Q CA 1.010 56.659 55.803 -0.256 0.000 0.892 69 Q CB 0.154 28.669 28.738 -0.372 0.000 0.983 69 Q HN 0.511 nan 8.270 nan 0.000 0.482 70 Y N -0.598 119.707 120.300 0.007 0.000 2.409 70 Y HA 0.632 5.182 4.550 -0.000 0.000 0.343 70 Y C 0.733 176.640 175.900 0.013 0.000 0.973 70 Y CA -0.802 57.292 58.100 -0.009 0.000 1.064 70 Y CB 1.962 40.417 38.460 -0.008 0.000 1.207 70 Y HN -0.100 nan 8.280 nan 0.000 0.452 71 G N 0.434 109.302 108.800 0.114 0.000 3.175 71 G HA2 0.303 4.263 3.960 -0.000 0.000 0.255 71 G HA3 0.303 4.263 3.960 -0.000 0.000 0.255 71 G C -1.878 173.144 174.900 0.204 0.000 1.352 71 G CA -0.728 44.473 45.100 0.167 0.000 1.037 71 G HN 0.478 nan 8.290 nan 0.000 0.556 72 Y N 0.837 121.261 120.300 0.206 0.000 2.357 72 Y HA 0.342 4.892 4.550 -0.001 0.000 0.340 72 Y C 1.158 177.187 175.900 0.214 0.000 1.260 72 Y CA -0.123 58.038 58.100 0.101 0.000 1.425 72 Y CB 0.538 39.034 38.460 0.060 0.000 1.326 72 Y HN 0.357 nan 8.280 nan 0.000 0.580 73 K N 2.385 122.178 120.400 -1.013 0.000 2.530 73 K HA 0.009 4.329 4.320 -0.000 0.000 0.280 73 K C 0.195 176.698 176.600 -0.161 0.000 1.004 73 K CA 0.321 56.257 56.287 -0.585 0.000 1.071 73 K CB 0.197 32.227 32.500 -0.784 0.000 0.876 73 K HN 0.601 nan 8.250 nan 0.000 0.487 74 S N 2.836 118.548 115.700 0.021 0.000 2.549 74 S HA -0.014 4.455 4.470 -0.000 0.000 0.286 74 S C -0.389 174.250 174.600 0.066 0.000 1.314 74 S CA -0.527 57.721 58.200 0.081 0.000 1.062 74 S CB 0.438 63.664 63.200 0.042 0.000 0.865 74 S HN 0.317 nan 8.310 nan 0.000 0.498 75 Q N 2.948 122.776 119.800 0.047 0.000 2.312 75 Q HA 0.223 4.563 4.340 -0.000 0.000 0.263 75 Q C 0.859 176.814 176.000 -0.074 0.000 0.995 75 Q CA -0.459 55.381 55.803 0.061 0.000 0.853 75 Q CB 1.557 30.364 28.738 0.115 0.000 1.300 75 Q HN 0.945 nan 8.270 nan 0.000 0.448 76 Q N 2.791 122.535 119.800 -0.093 0.000 2.014 76 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 76 Q C 0.663 176.388 176.000 -0.459 0.000 0.993 76 Q CA 2.055 57.747 55.803 -0.184 0.000 0.850 76 Q CB 0.213 28.830 28.738 -0.202 0.000 0.916 76 Q HN 0.475 nan 8.270 nan 0.000 0.417 77 K N -0.291 119.674 120.400 -0.725 0.000 2.519 77 K HA -0.069 4.251 4.320 -0.000 0.000 0.196 77 K C 1.413 177.706 176.600 -0.512 0.000 1.041 77 K CA 1.146 56.795 56.287 -1.062 0.000 0.954 77 K CB 0.169 32.169 32.500 -0.833 0.000 0.774 77 K HN 0.290 nan 8.250 nan 0.000 0.480 78 S N -2.613 112.848 115.700 -0.399 0.000 2.817 78 S HA 0.184 4.654 4.470 -0.000 0.000 0.262 78 S C 1.061 175.387 174.600 -0.458 0.000 1.051 78 S CA -0.168 57.749 58.200 -0.471 0.000 1.185 78 S CB 1.285 64.057 63.200 -0.713 0.000 1.152 78 S HN 0.224 nan 8.310 nan 0.000 0.653 79 G N -0.216 108.326 108.800 -0.430 0.000 3.941 79 G HA2 0.510 4.470 3.960 -0.000 0.000 0.222 79 G HA3 0.510 4.470 3.960 -0.000 0.000 0.222 79 G C 0.919 175.480 174.900 -0.566 0.000 1.118 79 G CA 0.024 44.673 45.100 -0.752 0.000 0.880 79 G HN 1.334 nan 8.290 nan 0.000 0.546 80 G N -0.494 108.163 108.800 -0.238 0.000 2.383 80 G HA2 0.343 4.303 3.960 -0.000 0.000 0.229 80 G HA3 0.343 4.303 3.960 -0.000 0.000 0.229 80 G C 1.047 176.082 174.900 0.225 0.000 1.089 80 G CA 0.979 46.059 45.100 -0.033 0.000 0.640 80 G HN 2.371 nan 8.290 nan 0.000 0.510 81 G N -0.907 107.970 108.800 0.128 0.000 2.453 81 G HA2 0.319 4.279 3.960 -0.000 0.000 0.665 81 G HA3 0.319 4.279 3.960 -0.000 0.000 0.665 81 G C -0.278 174.782 174.900 0.266 0.000 1.411 81 G CA 0.344 45.630 45.100 0.309 0.000 0.889 81 G HN 1.077 nan 8.290 nan 0.000 0.651 82 N N -0.071 118.774 118.700 0.242 0.000 2.521 82 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 82 N C 1.884 177.493 175.510 0.165 0.000 1.146 82 N CA 1.179 54.319 53.050 0.151 0.000 0.893 82 N CB -0.047 38.490 38.487 0.084 0.000 0.975 82 N HN 0.703 nan 8.380 nan 0.000 0.451 83 H N -1.950 117.199 119.070 0.132 0.000 2.548 83 H HA 0.040 4.596 4.556 0.000 0.000 0.268 83 H C -0.125 175.210 175.328 0.011 0.000 0.975 83 H CA -0.121 55.949 56.048 0.037 0.000 1.195 83 H CB -0.603 29.136 29.762 -0.039 0.000 1.397 83 H HN 0.044 nan 8.280 nan 0.000 0.572 84 F N 2.856 122.540 119.950 -0.444 0.000 2.450 84 F HA 0.273 4.799 4.527 -0.000 0.000 0.339 84 F C -1.551 174.195 175.800 -0.089 0.000 1.146 84 F CA -1.889 55.947 58.000 -0.273 0.000 1.267 84 F CB 0.297 39.154 39.000 -0.239 0.000 1.178 84 F HN 0.052 nan 8.300 nan 0.000 0.585 85 P HA 0.281 nan 4.420 nan 0.000 0.274 85 P C 0.600 177.970 177.300 0.118 0.000 1.246 85 P CA 0.624 63.783 63.100 0.098 0.000 0.795 85 P CB 0.877 32.624 31.700 0.078 0.000 1.006 86 G N 0.249 109.100 108.800 0.085 0.000 2.990 86 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 86 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 86 G C 0.338 175.288 174.900 0.084 0.000 1.304 86 G CA 0.460 45.608 45.100 0.081 0.000 0.816 86 G HN 0.665 nan 8.290 nan 0.000 0.528 87 T N 2.744 117.352 114.554 0.090 0.000 2.831 87 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 87 T C 0.135 174.882 174.700 0.078 0.000 0.981 87 T CA 1.359 63.506 62.100 0.078 0.000 1.174 87 T CB 0.681 69.593 68.868 0.072 0.000 0.929 87 T HN 0.477 nan 8.240 nan 0.000 0.532 88 T N 4.169 118.784 114.554 0.102 0.000 2.934 88 T HA 0.412 4.761 4.350 -0.000 0.000 0.328 88 T C -0.143 174.641 174.700 0.140 0.000 1.068 88 T CA -0.703 61.473 62.100 0.127 0.000 1.018 88 T CB 0.781 69.785 68.868 0.227 0.000 1.009 88 T HN 0.476 nan 8.240 nan 0.000 0.471 89 S N 3.117 118.842 115.700 0.042 0.000 2.549 89 S HA 0.674 5.144 4.470 -0.000 0.000 0.297 89 S C -0.018 174.559 174.600 -0.037 0.000 1.115 89 S CA -0.946 57.254 58.200 -0.000 0.000 1.059 89 S CB 1.086 64.235 63.200 -0.085 0.000 1.046 89 S HN 0.485 nan 8.310 nan 0.000 0.506 90 L N 1.552 122.765 121.223 -0.017 0.000 2.375 90 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 90 L C -0.063 176.785 176.870 -0.037 0.000 1.058 90 L CA -1.062 53.763 54.840 -0.024 0.000 0.803 90 L CB 0.615 42.687 42.059 0.022 0.000 1.212 90 L HN 0.484 nan 8.230 nan 0.000 0.451 91 D N 0.757 121.139 120.400 -0.030 0.000 2.357 91 D HA 0.109 4.749 4.640 -0.000 0.000 0.242 91 D C 0.994 177.262 176.300 -0.053 0.000 1.153 91 D CA 0.294 54.289 54.000 -0.008 0.000 0.918 91 D CB 1.535 42.327 40.800 -0.013 0.000 1.181 91 D HN 0.687 nan 8.370 nan 0.000 0.435 92 G N 0.855 109.551 108.800 -0.174 0.000 2.476 92 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 92 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 92 G C 1.416 176.212 174.900 -0.173 0.000 1.164 92 G CA 1.260 45.943 45.100 -0.696 0.000 0.768 92 G HN 0.542 nan 8.290 nan 0.000 0.560 93 A N 0.141 122.941 122.820 -0.032 0.000 1.978 93 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 93 A C 2.535 180.127 177.584 0.014 0.000 1.170 93 A CA 2.505 54.556 52.037 0.024 0.000 0.636 93 A CB -0.857 18.157 19.000 0.023 0.000 0.810 93 A HN 0.336 nan 8.150 nan 0.000 0.448 94 T N -0.056 114.494 114.554 -0.006 0.000 2.737 94 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 94 T C 1.836 176.549 174.700 0.022 0.000 1.038 94 T CA 1.438 63.539 62.100 0.002 0.000 1.144 94 T CB -0.359 68.503 68.868 -0.011 0.000 0.866 94 T HN 0.318 nan 8.240 nan 0.000 0.434 95 L N 1.207 122.443 121.223 0.022 0.000 2.056 95 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 95 L C 2.488 179.412 176.870 0.090 0.000 1.078 95 L CA 1.866 56.747 54.840 0.068 0.000 0.749 95 L CB -1.355 40.754 42.059 0.084 0.000 0.901 95 L HN 0.170 nan 8.230 nan 0.000 0.433 96 T N -0.431 114.185 114.554 0.103 0.000 2.684 96 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 96 T C 1.673 176.408 174.700 0.058 0.000 1.036 96 T CA 1.402 63.567 62.100 0.109 0.000 1.148 96 T CB -0.909 68.039 68.868 0.132 0.000 0.863 96 T HN 0.605 nan 8.240 nan 0.000 0.436 97 G N 0.770 109.596 108.800 0.043 0.000 2.422 97 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 97 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 97 G C 1.707 176.619 174.900 0.019 0.000 1.146 97 G CA 1.407 46.521 45.100 0.023 0.000 0.769 97 G HN 0.452 nan 8.290 nan 0.000 0.547 98 T N 0.834 115.407 114.554 0.032 0.000 2.737 98 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 98 T C 2.556 177.275 174.700 0.031 0.000 1.038 98 T CA 1.223 63.343 62.100 0.034 0.000 1.144 98 T CB -0.289 68.611 68.868 0.053 0.000 0.866 98 T HN 0.059 nan 8.240 nan 0.000 0.434 99 V N 1.533 121.471 119.914 0.041 0.000 2.343 99 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 99 V C 2.660 178.752 176.094 -0.004 0.000 1.051 99 V CA 1.875 64.195 62.300 0.033 0.000 1.036 99 V CB -0.706 31.147 31.823 0.050 0.000 0.654 99 V HN 0.495 nan 8.190 nan 0.000 0.451 100 Q N -0.241 119.553 119.800 -0.011 0.000 2.061 100 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 100 Q C 2.000 177.965 176.000 -0.059 0.000 0.984 100 Q CA 2.247 58.024 55.803 -0.044 0.000 0.846 100 Q CB -0.144 28.576 28.738 -0.029 0.000 0.902 100 Q HN 0.636 nan 8.270 nan 0.000 0.421 101 D N 0.304 120.683 120.400 -0.034 0.000 2.117 101 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 101 D C 1.912 178.180 176.300 -0.052 0.000 0.987 101 D CA 1.156 55.133 54.000 -0.038 0.000 0.829 101 D CB -0.231 40.558 40.800 -0.017 0.000 0.961 101 D HN 0.363 nan 8.370 nan 0.000 0.460 102 I N 0.605 121.154 120.570 -0.035 0.000 2.226 102 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 102 I C 2.381 178.458 176.117 -0.066 0.000 1.100 102 I CA 0.721 62.002 61.300 -0.031 0.000 1.374 102 I CB -0.123 37.884 38.000 0.011 0.000 1.057 102 I HN -0.036 nan 8.210 nan 0.000 0.413 103 I N 0.310 120.821 120.570 -0.099 0.000 2.226 103 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 103 I C 2.802 178.748 176.117 -0.285 0.000 1.100 103 I CA 1.239 62.410 61.300 -0.216 0.000 1.374 103 I CB -0.431 37.380 38.000 -0.314 0.000 1.057 103 I HN 0.212 nan 8.210 nan 0.000 0.413 104 R N 0.979 121.351 120.500 -0.212 0.000 2.091 104 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 104 R C 2.141 178.347 176.300 -0.156 0.000 1.136 104 R CA 1.588 57.582 56.100 -0.177 0.000 0.959 104 R CB -0.086 30.145 30.300 -0.115 0.000 0.856 104 R HN 0.325 nan 8.270 nan 0.000 0.437 105 E N 0.687 120.787 120.200 -0.167 0.000 2.072 105 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 105 E C 2.177 178.465 176.600 -0.519 0.000 0.985 105 E CA 0.969 57.213 56.400 -0.260 0.000 0.801 105 E CB -0.156 29.424 29.700 -0.201 0.000 0.750 105 E HN 0.420 nan 8.360 nan 0.000 0.452 106 L N 0.587 121.616 121.223 -0.323 0.000 2.046 106 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 106 L C 2.597 179.499 176.870 0.053 0.000 1.077 106 L CA 1.173 55.923 54.840 -0.151 0.000 0.747 106 L CB -0.582 41.574 42.059 0.162 0.000 0.896 106 L HN 0.070 nan 8.230 nan 0.000 0.432 107 A N 0.102 122.975 122.820 0.089 0.000 1.902 107 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 107 A C 2.431 180.074 177.584 0.099 0.000 1.181 107 A CA 1.822 53.969 52.037 0.183 0.000 0.623 107 A CB -0.606 18.403 19.000 0.014 0.000 0.818 107 A HN 0.368 nan 8.150 nan 0.000 0.443 108 R N -0.837 119.667 120.500 0.006 0.000 2.105 108 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 108 R C 1.915 178.320 176.300 0.175 0.000 1.135 108 R CA 1.910 58.042 56.100 0.054 0.000 0.967 108 R CB -0.516 29.794 30.300 0.017 0.000 0.861 108 R HN 0.803 nan 8.270 nan 0.000 0.442 109 H N -1.964 117.187 119.070 0.135 0.000 2.456 109 H HA -0.004 4.552 4.556 -0.000 0.000 0.296 109 H C 1.209 176.605 175.328 0.113 0.000 1.079 109 H CA 0.421 56.572 56.048 0.171 0.000 1.322 109 H CB 0.285 30.228 29.762 0.302 0.000 1.388 109 H HN 0.634 nan 8.280 nan 0.000 0.538 110 G N -0.095 108.834 108.800 0.215 0.000 2.192 110 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.193 110 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.193 110 G C 0.396 175.337 174.900 0.070 0.000 0.999 110 G CA -0.105 45.065 45.100 0.118 0.000 0.659 110 G HN 0.616 nan 8.290 nan 0.000 0.503 111 A N 0.033 122.917 122.820 0.108 0.000 2.425 111 A HA 0.714 5.033 4.320 -0.000 0.000 0.242 111 A C 1.237 178.734 177.584 -0.144 0.000 1.077 111 A CA 0.602 52.632 52.037 -0.012 0.000 0.781 111 A CB 0.300 19.345 19.000 0.075 0.000 1.020 111 A HN 0.332 nan 8.150 nan 0.000 0.494 112 R N 0.264 120.492 120.500 -0.455 0.000 2.519 112 R HA 0.146 4.486 4.340 -0.000 0.000 0.375 112 R C -0.615 175.055 176.300 -1.050 0.000 0.926 112 R CA 0.148 55.761 56.100 -0.811 0.000 1.166 112 R CB 0.523 30.629 30.300 -0.324 0.000 1.626 112 R HN 0.785 nan 8.270 nan 0.000 0.529 113 R N 0.795 120.742 120.500 -0.922 0.000 2.483 113 R HA 0.466 4.806 4.340 -0.000 0.000 0.303 113 R C -1.383 174.484 176.300 -0.721 0.000 0.987 113 R CA -0.729 54.770 56.100 -1.002 0.000 0.881 113 R CB 2.142 31.643 30.300 -1.331 0.000 1.177 113 R HN -0.158 nan 8.270 nan 0.000 0.451 114 L N 2.697 123.701 121.223 -0.365 0.000 2.431 114 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 114 L C -1.487 175.477 176.870 0.156 0.000 0.978 114 L CA -0.734 54.091 54.840 -0.026 0.000 0.822 114 L CB 2.473 44.666 42.059 0.223 0.000 1.310 114 L HN 0.347 nan 8.230 nan 0.000 0.409 115 V N 6.106 126.096 119.914 0.126 0.000 2.378 115 V HA 0.448 4.568 4.120 -0.000 0.000 0.288 115 V C -0.266 175.890 176.094 0.103 0.000 1.016 115 V CA -0.439 61.957 62.300 0.159 0.000 0.840 115 V CB 1.503 33.409 31.823 0.138 0.000 0.994 115 V HN 0.599 nan 8.190 nan 0.000 0.431 116 L N 5.636 126.919 121.223 0.100 0.000 2.262 116 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 116 L C -0.010 176.892 176.870 0.054 0.000 1.035 116 L CA 0.006 54.893 54.840 0.079 0.000 0.820 116 L CB 1.233 43.340 42.059 0.081 0.000 1.204 116 L HN 0.631 nan 8.230 nan 0.000 0.424 117 M N 5.452 125.082 119.600 0.050 0.000 2.080 117 M HA 0.232 4.712 4.480 -0.000 0.000 0.350 117 M C -0.260 176.079 176.300 0.064 0.000 1.143 117 M CA -0.141 55.182 55.300 0.038 0.000 1.064 117 M CB 0.432 33.048 32.600 0.028 0.000 1.429 117 M HN 0.575 nan 8.290 nan 0.000 0.418 118 N N 2.524 121.236 118.700 0.021 0.000 2.530 118 N HA 0.262 5.002 4.740 -0.000 0.000 0.273 118 N C 0.400 175.977 175.510 0.110 0.000 1.173 118 N CA 0.238 53.319 53.050 0.052 0.000 0.967 118 N CB 1.105 39.574 38.487 -0.030 0.000 1.109 118 N HN 0.906 nan 8.380 nan 0.000 0.453 119 G N 1.019 110.013 108.800 0.323 0.000 3.443 119 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.252 119 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.252 119 G C -0.491 174.883 174.900 0.789 0.000 1.015 119 G CA -0.038 45.435 45.100 0.622 0.000 0.891 119 G HN 0.721 nan 8.290 nan 0.000 0.510 120 H N -0.748 118.634 119.070 0.521 0.000 2.589 120 H HA 0.390 4.945 4.556 -0.000 0.000 0.335 120 H C 0.585 176.239 175.328 0.544 0.000 1.019 120 H CA -1.175 55.169 56.048 0.493 0.000 1.213 120 H CB 1.018 30.986 29.762 0.344 0.000 1.472 120 H HN -0.004 nan 8.280 nan 0.000 0.508 121 Y N 2.898 123.264 120.300 0.109 0.000 2.181 121 Y HA -0.289 4.261 4.550 -0.001 0.000 0.284 121 Y C 1.650 177.544 175.900 -0.010 0.000 1.179 121 Y CA 2.034 60.188 58.100 0.090 0.000 1.179 121 Y CB 0.395 38.794 38.460 -0.102 0.000 0.973 121 Y HN 0.685 nan 8.280 nan 0.000 0.519 122 Q N -0.528 119.191 119.800 -0.135 0.000 2.432 122 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 122 Q C 1.450 177.644 176.000 0.324 0.000 0.945 122 Q CA 0.715 56.603 55.803 0.143 0.000 0.924 122 Q CB -0.396 28.483 28.738 0.236 0.000 1.016 122 Q HN 0.564 nan 8.270 nan 0.000 0.503 123 N N 1.031 119.913 118.700 0.302 0.000 2.188 123 N HA -0.062 4.677 4.740 -0.000 0.000 0.184 123 N C 1.634 177.276 175.510 0.221 0.000 1.018 123 N CA 0.867 54.136 53.050 0.366 0.000 0.858 123 N CB -0.139 38.554 38.487 0.344 0.000 0.989 123 N HN 0.083 nan 8.380 nan 0.000 0.426 124 S N 1.443 117.190 115.700 0.078 0.000 2.426 124 S HA -0.226 4.244 4.470 -0.000 0.000 0.259 124 S C 1.873 176.416 174.600 -0.095 0.000 1.096 124 S CA 1.527 59.710 58.200 -0.029 0.000 1.219 124 S CB -0.286 62.852 63.200 -0.102 0.000 1.124 124 S HN 0.294 nan 8.310 nan 0.000 0.436 125 M N -0.067 119.394 119.600 -0.232 0.000 2.213 125 M HA 0.048 4.528 4.480 -0.000 0.000 0.263 125 M C 1.853 177.864 176.300 -0.483 0.000 1.062 125 M CA 1.244 56.300 55.300 -0.408 0.000 1.105 125 M CB -1.535 30.709 32.600 -0.595 0.000 1.385 125 M HN 0.302 nan 8.290 nan 0.000 0.417 126 F N -0.175 119.719 119.950 -0.093 0.000 2.367 126 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 126 F C 2.264 178.048 175.800 -0.026 0.000 1.094 126 F CA 0.555 58.509 58.000 -0.077 0.000 1.409 126 F CB -0.623 38.320 39.000 -0.096 0.000 1.064 126 F HN 0.022 nan 8.300 nan 0.000 0.528 127 I N -0.778 119.862 120.570 0.116 0.000 2.286 127 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 127 I C 2.266 178.398 176.117 0.024 0.000 1.104 127 I CA 0.712 62.061 61.300 0.081 0.000 1.397 127 I CB -0.476 37.568 38.000 0.073 0.000 1.072 127 I HN -0.084 nan 8.210 nan 0.000 0.417 128 V N 0.902 120.801 119.914 -0.024 0.000 2.332 128 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 128 V C 2.530 178.597 176.094 -0.045 0.000 1.055 128 V CA 2.217 64.489 62.300 -0.045 0.000 1.038 128 V CB -0.552 31.221 31.823 -0.085 0.000 0.651 128 V HN 0.436 nan 8.190 nan 0.000 0.450 129 E N 0.769 120.936 120.200 -0.054 0.000 2.106 129 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 129 E C 2.201 178.794 176.600 -0.011 0.000 0.984 129 E CA 1.488 57.865 56.400 -0.037 0.000 0.806 129 E CB -0.752 28.929 29.700 -0.032 0.000 0.750 129 E HN 0.458 nan 8.360 nan 0.000 0.458 130 G N 0.759 109.567 108.800 0.014 0.000 2.422 130 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 130 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 130 G C 1.678 176.564 174.900 -0.023 0.000 1.146 130 G CA 1.020 46.125 45.100 0.009 0.000 0.769 130 G HN 0.327 nan 8.290 nan 0.000 0.547 131 I N 0.606 121.165 120.570 -0.019 0.000 2.202 131 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 131 I C 2.434 178.518 176.117 -0.055 0.000 1.091 131 I CA 1.571 62.852 61.300 -0.032 0.000 1.368 131 I CB -0.255 37.746 38.000 0.001 0.000 1.058 131 I HN 0.140 nan 8.210 nan 0.000 0.410 132 D N 1.016 121.388 120.400 -0.047 0.000 2.104 132 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 132 D C 2.274 178.524 176.300 -0.083 0.000 0.994 132 D CA 1.340 55.306 54.000 -0.058 0.000 0.830 132 D CB -0.026 40.745 40.800 -0.048 0.000 0.959 132 D HN 0.203 nan 8.370 nan 0.000 0.452 133 L N -0.062 121.118 121.223 -0.072 0.000 2.083 133 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 133 L C 2.582 179.376 176.870 -0.127 0.000 1.083 133 L CA 1.099 55.888 54.840 -0.084 0.000 0.752 133 L CB -0.582 41.450 42.059 -0.046 0.000 0.899 133 L HN 0.093 nan 8.230 nan 0.000 0.433 134 A N 0.212 122.955 122.820 -0.128 0.000 1.898 134 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 134 A C 2.253 179.706 177.584 -0.219 0.000 1.181 134 A CA 1.209 53.140 52.037 -0.177 0.000 0.620 134 A CB -0.608 18.271 19.000 -0.202 0.000 0.819 134 A HN 0.336 nan 8.150 nan 0.000 0.442 135 L N -0.954 120.155 121.223 -0.189 0.000 2.093 135 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 135 L C 2.786 179.533 176.870 -0.205 0.000 1.085 135 L CA 1.618 56.359 54.840 -0.166 0.000 0.755 135 L CB -0.499 41.506 42.059 -0.090 0.000 0.904 135 L HN 0.500 nan 8.230 nan 0.000 0.435 136 R N 0.698 121.051 120.500 -0.245 0.000 2.083 136 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 136 R C 2.077 177.940 176.300 -0.728 0.000 1.137 136 R CA 1.875 57.735 56.100 -0.400 0.000 0.951 136 R CB -0.142 29.957 30.300 -0.334 0.000 0.851 136 R HN 0.393 nan 8.270 nan 0.000 0.434 137 E N 0.392 120.267 120.200 -0.543 0.000 2.077 137 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 137 E C 2.133 178.584 176.600 -0.248 0.000 0.989 137 E CA 1.394 57.529 56.400 -0.441 0.000 0.800 137 E CB -0.089 29.511 29.700 -0.166 0.000 0.746 137 E HN 0.381 nan 8.360 nan 0.000 0.452 138 L N 0.414 121.516 121.223 -0.203 0.000 2.083 138 L HA -0.193 4.146 4.340 -0.000 0.000 0.209 138 L C 2.711 179.544 176.870 -0.062 0.000 1.083 138 L CA 1.041 55.817 54.840 -0.107 0.000 0.752 138 L CB -0.344 41.647 42.059 -0.114 0.000 0.899 138 L HN 0.079 nan 8.230 nan 0.000 0.433 139 R N -0.853 119.574 120.500 -0.122 0.000 2.115 139 R HA -0.185 4.155 4.340 -0.000 0.000 0.230 139 R C 2.366 178.711 176.300 0.075 0.000 1.111 139 R CA 1.311 57.386 56.100 -0.042 0.000 0.976 139 R CB -0.125 30.130 30.300 -0.075 0.000 0.870 139 R HN 0.236 nan 8.270 nan 0.000 0.445 140 Y N -0.331 119.967 120.300 -0.004 0.000 2.274 140 Y HA -0.069 4.481 4.550 -0.001 0.000 0.290 140 Y C 2.088 177.988 175.900 -0.000 0.000 1.145 140 Y CA 0.726 58.824 58.100 -0.003 0.000 1.203 140 Y CB -0.566 37.889 38.460 -0.008 0.000 0.984 140 Y HN 0.141 nan 8.280 nan 0.000 0.533 141 A N -0.786 122.126 122.820 0.152 0.000 2.251 141 A HA 0.439 4.759 4.320 -0.000 0.000 0.209 141 A C 1.954 179.578 177.584 0.067 0.000 1.187 141 A CA 0.679 52.770 52.037 0.089 0.000 0.823 141 A CB -0.944 18.092 19.000 0.060 0.000 0.846 141 A HN 0.551 nan 8.150 nan 0.000 0.486 142 G N -0.601 108.242 108.800 0.070 0.000 2.160 142 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 142 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 142 G C -0.043 174.885 174.900 0.048 0.000 1.022 142 G CA 0.365 45.498 45.100 0.055 0.000 0.741 142 G HN 0.504 nan 8.290 nan 0.000 0.508 143 I N -0.026 120.571 120.570 0.045 0.000 2.355 143 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 143 I C 0.868 177.018 176.117 0.055 0.000 0.999 143 I CA -0.386 60.947 61.300 0.055 0.000 1.163 143 I CB 1.702 39.739 38.000 0.062 0.000 1.316 143 I HN 0.125 nan 8.210 nan 0.000 0.454 144 Q N 3.356 123.194 119.800 0.064 0.000 2.118 144 Q HA 0.039 4.379 4.340 -0.000 0.000 0.219 144 Q C 0.016 176.066 176.000 0.083 0.000 0.794 144 Q CA -0.056 55.785 55.803 0.064 0.000 1.035 144 Q CB 0.773 29.537 28.738 0.044 0.000 1.177 144 Q HN 0.717 nan 8.270 nan 0.000 0.478 145 D N -0.385 120.073 120.400 0.097 0.000 2.424 145 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 145 D C -0.243 176.117 176.300 0.100 0.000 1.150 145 D CA -0.367 53.682 54.000 0.082 0.000 0.831 145 D CB -0.163 40.666 40.800 0.048 0.000 0.981 145 D HN -0.009 nan 8.370 nan 0.000 0.500 146 F N 2.029 121.993 119.950 0.024 0.000 2.411 146 F HA 0.347 4.873 4.527 -0.000 0.000 0.355 146 F C 0.189 176.025 175.800 0.059 0.000 1.117 146 F CA -0.760 57.256 58.000 0.027 0.000 1.139 146 F CB 1.033 40.037 39.000 0.007 0.000 1.120 146 F HN -0.288 nan 8.300 nan 0.000 0.493 147 K N 5.485 125.921 120.400 0.061 0.000 2.270 147 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 147 K C -1.923 174.871 176.600 0.324 0.000 0.936 147 K CA -0.694 55.732 56.287 0.232 0.000 0.809 147 K CB 1.633 34.301 32.500 0.280 0.000 1.131 147 K HN 0.496 nan 8.250 nan 0.000 0.427 148 V N 3.868 123.976 119.914 0.322 0.000 2.604 148 V HA 0.419 4.538 4.120 -0.000 0.000 0.305 148 V C -0.787 175.429 176.094 0.204 0.000 1.043 148 V CA -0.962 61.528 62.300 0.315 0.000 0.888 148 V CB 1.854 33.837 31.823 0.267 0.000 0.995 148 V HN 0.528 nan 8.190 nan 0.000 0.429 149 V N 4.911 124.956 119.914 0.219 0.000 2.448 149 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 149 V C -0.418 175.737 176.094 0.101 0.000 1.025 149 V CA -0.572 61.788 62.300 0.100 0.000 0.859 149 V CB 1.963 33.819 31.823 0.055 0.000 0.988 149 V HN 0.639 nan 8.190 nan 0.000 0.431 150 V N 7.876 127.824 119.914 0.057 0.000 2.604 150 V HA 0.885 5.005 4.120 -0.000 0.000 0.305 150 V C -1.135 174.967 176.094 0.013 0.000 1.043 150 V CA -0.404 61.919 62.300 0.038 0.000 0.888 150 V CB 1.754 33.592 31.823 0.024 0.000 0.995 150 V HN 0.865 nan 8.190 nan 0.000 0.429 151 L N 3.557 124.778 121.223 -0.004 0.000 2.582 151 L HA 0.773 5.113 4.340 -0.000 0.000 0.257 151 L C -0.733 176.037 176.870 -0.165 0.000 0.974 151 L CA -0.417 54.401 54.840 -0.036 0.000 0.851 151 L CB 1.910 44.047 42.059 0.129 0.000 1.424 151 L HN 0.376 nan 8.230 nan 0.000 0.412 152 S N 0.607 116.071 115.700 -0.393 0.000 2.422 152 S HA 0.314 4.784 4.470 -0.000 0.000 0.308 152 S C 0.480 174.550 174.600 -0.882 0.000 1.097 152 S CA -0.320 57.322 58.200 -0.931 0.000 1.099 152 S CB 0.468 62.742 63.200 -1.544 0.000 0.976 152 S HN 0.825 nan 8.310 nan 0.000 0.471 153 Y N 2.242 122.205 120.300 -0.562 0.000 2.241 153 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 153 Y C 1.666 177.504 175.900 -0.104 0.000 1.166 153 Y CA 1.604 59.577 58.100 -0.211 0.000 1.203 153 Y CB -0.875 37.546 38.460 -0.064 0.000 0.977 153 Y HN 0.833 nan 8.280 nan 0.000 0.529 154 W N 1.120 121.914 121.300 -0.842 0.000 2.421 154 W HA 0.008 4.668 4.660 -0.001 0.000 0.270 154 W C 1.028 177.037 176.519 -0.850 0.000 1.233 154 W CA 0.672 57.400 57.345 -1.028 0.000 1.226 154 W CB -0.890 27.364 29.460 -2.010 0.000 1.121 154 W HN -0.027 nan 8.180 nan 0.000 0.579 155 D N 0.619 120.662 120.400 -0.595 0.000 2.310 155 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 155 D C 1.232 177.466 176.300 -0.111 0.000 0.965 155 D CA 1.002 54.844 54.000 -0.263 0.000 0.879 155 D CB -0.552 40.059 40.800 -0.315 0.000 0.921 155 D HN 0.242 nan 8.370 nan 0.000 0.510 156 F N 0.221 120.136 119.950 -0.058 0.000 2.811 156 F HA 0.021 4.548 4.527 -0.000 0.000 0.301 156 F C 1.043 176.923 175.800 0.132 0.000 1.151 156 F CA 0.137 58.163 58.000 0.043 0.000 1.412 156 F CB 0.349 39.377 39.000 0.048 0.000 1.113 156 F HN -0.296 nan 8.300 nan 0.000 0.579 157 V N 2.198 122.316 119.914 0.340 0.000 2.258 157 V HA 0.112 4.231 4.120 -0.000 0.000 0.258 157 V C 0.617 176.899 176.094 0.313 0.000 1.121 157 V CA -0.041 62.497 62.300 0.396 0.000 0.942 157 V CB -0.004 32.203 31.823 0.639 0.000 1.170 157 V HN 0.382 nan 8.190 nan 0.000 0.487 158 K N 1.272 121.767 120.400 0.158 0.000 2.538 158 K HA 0.219 4.538 4.320 -0.000 0.000 0.215 158 K C 0.475 177.078 176.600 0.005 0.000 1.345 158 K CA -0.532 55.786 56.287 0.051 0.000 0.985 158 K CB 0.610 33.126 32.500 0.027 0.000 1.116 158 K HN 0.430 nan 8.250 nan 0.000 0.582 159 D N 3.148 123.573 120.400 0.042 0.000 2.487 159 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 159 D C -1.547 174.758 176.300 0.009 0.000 1.154 159 D CA -1.325 52.692 54.000 0.028 0.000 0.876 159 D CB 1.461 42.293 40.800 0.053 0.000 1.161 159 D HN -0.056 nan 8.370 nan 0.000 0.478 160 P HA -0.161 nan 4.420 nan 0.000 0.216 160 P C 0.936 178.242 177.300 0.010 0.000 1.153 160 P CA 1.826 64.917 63.100 -0.015 0.000 0.858 160 P CB 0.150 31.843 31.700 -0.011 0.000 0.789 161 A N -0.969 121.865 122.820 0.023 0.000 1.969 161 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 161 A C 2.273 179.888 177.584 0.052 0.000 1.169 161 A CA 1.646 53.703 52.037 0.034 0.000 0.635 161 A CB -1.546 17.474 19.000 0.032 0.000 0.810 161 A HN 0.047 nan 8.150 nan 0.000 0.445 162 V N 0.360 120.312 119.914 0.064 0.000 2.346 162 V HA -0.169 3.950 4.120 -0.000 0.000 0.244 162 V C 2.384 178.554 176.094 0.128 0.000 1.037 162 V CA 1.389 63.748 62.300 0.098 0.000 1.029 162 V CB -0.588 31.308 31.823 0.122 0.000 0.663 162 V HN 0.482 nan 8.190 nan 0.000 0.454 163 I N 0.182 120.809 120.570 0.095 0.000 2.264 163 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 163 I C 2.517 178.740 176.117 0.176 0.000 1.111 163 I CA 1.704 63.069 61.300 0.108 0.000 1.382 163 I CB -1.131 36.781 38.000 -0.147 0.000 1.060 163 I HN 0.478 nan 8.210 nan 0.000 0.418 164 Q N 0.552 120.411 119.800 0.099 0.000 2.020 164 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 164 Q C 2.335 178.395 176.000 0.101 0.000 0.982 164 Q CA 1.879 57.738 55.803 0.094 0.000 0.838 164 Q CB -0.058 28.713 28.738 0.055 0.000 0.899 164 Q HN 0.497 nan 8.270 nan 0.000 0.423 165 Q N -0.198 119.652 119.800 0.085 0.000 2.084 165 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 165 Q C 2.076 178.104 176.000 0.047 0.000 0.978 165 Q CA 1.183 57.022 55.803 0.060 0.000 0.844 165 Q CB 0.035 28.805 28.738 0.053 0.000 0.898 165 Q HN 0.445 nan 8.270 nan 0.000 0.426 166 L N -0.992 120.280 121.223 0.081 0.000 2.179 166 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 166 L C 0.290 177.009 176.870 -0.252 0.000 1.096 166 L CA 0.644 55.459 54.840 -0.040 0.000 0.779 166 L CB 0.185 42.302 42.059 0.097 0.000 0.922 166 L HN 0.203 nan 8.230 nan 0.000 0.443 167 Y N -0.641 119.720 120.300 0.101 0.000 2.658 167 Y HA 0.252 4.802 4.550 -0.000 0.000 0.362 167 Y C -1.592 174.344 175.900 0.060 0.000 1.017 167 Y CA -2.191 55.967 58.100 0.095 0.000 1.134 167 Y CB 0.127 38.679 38.460 0.155 0.000 1.144 167 Y HN -0.055 nan 8.280 nan 0.000 0.655 168 P HA -0.154 nan 4.420 nan 0.000 0.228 168 P C 0.813 178.162 177.300 0.082 0.000 1.151 168 P CA 1.237 64.388 63.100 0.084 0.000 0.770 168 P CB 0.627 32.352 31.700 0.042 0.000 0.786 169 E N -0.052 120.211 120.200 0.105 0.000 2.481 169 E HA 0.364 4.713 4.350 -0.000 0.000 0.198 169 E C 0.347 177.002 176.600 0.092 0.000 1.027 169 E CA 0.095 56.542 56.400 0.080 0.000 0.900 169 E CB -0.006 29.730 29.700 0.060 0.000 0.993 169 E HN 0.216 nan 8.360 nan 0.000 0.482 170 G N 0.394 109.279 108.800 0.141 0.000 2.906 170 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 170 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 170 G C -0.966 173.990 174.900 0.093 0.000 1.170 170 G CA -0.651 44.510 45.100 0.102 0.000 0.775 170 G HN 0.105 nan 8.290 nan 0.000 0.630 171 F N 2.687 122.516 119.950 -0.201 0.000 2.443 171 F HA 0.621 5.148 4.527 -0.000 0.000 0.353 171 F C 1.524 177.075 175.800 -0.415 0.000 1.101 171 F CA -0.943 56.737 58.000 -0.533 0.000 1.226 171 F CB 0.825 39.505 39.000 -0.533 0.000 1.140 171 F HN 0.367 nan 8.300 nan 0.000 0.557 172 L N 3.830 124.364 121.223 -1.147 0.000 2.357 172 L HA 0.385 4.724 4.340 -0.000 0.000 0.211 172 L C 0.813 177.120 176.870 -0.939 0.000 1.075 172 L CA 0.443 54.809 54.840 -0.790 0.000 0.830 172 L CB -0.630 41.126 42.059 -0.506 0.000 0.996 172 L HN 0.883 nan 8.230 nan 0.000 0.467 173 G N -1.714 106.063 108.800 -1.705 0.000 2.841 173 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.684 173 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.684 173 G C -0.478 173.944 174.900 -0.797 0.000 1.273 173 G CA -0.634 43.803 45.100 -1.106 0.000 0.811 173 G HN 0.196 nan 8.290 nan 0.000 0.631 174 W N 0.514 121.635 121.300 -0.298 0.000 2.350 174 W HA -0.087 4.573 4.660 -0.001 0.000 0.289 174 W C 2.536 178.802 176.519 -0.422 0.000 1.215 174 W CA 1.058 58.199 57.345 -0.341 0.000 1.236 174 W CB 0.052 29.390 29.460 -0.204 0.000 1.130 174 W HN 0.832 nan 8.180 nan 0.000 0.541 175 D N 1.469 121.770 120.400 -0.165 0.000 2.149 175 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 175 D C 1.531 177.595 176.300 -0.393 0.000 0.990 175 D CA 1.755 55.452 54.000 -0.504 0.000 0.839 175 D CB -1.139 39.489 40.800 -0.288 0.000 0.948 175 D HN 0.437 nan 8.370 nan 0.000 0.460 176 I N -2.937 117.487 120.570 -0.243 0.000 3.904 176 I HA 0.231 4.401 4.170 -0.000 0.000 0.333 176 I C 0.403 176.464 176.117 -0.095 0.000 1.361 176 I CA -0.267 60.953 61.300 -0.132 0.000 1.116 176 I CB 0.093 38.039 38.000 -0.090 0.000 1.028 176 I HN -0.345 nan 8.210 nan 0.000 0.398 177 E N 2.380 122.507 120.200 -0.123 0.000 2.452 177 E HA 0.061 4.411 4.350 -0.000 0.000 0.293 177 E C -0.770 175.870 176.600 0.067 0.000 1.535 177 E CA 0.005 56.404 56.400 -0.002 0.000 1.816 177 E CB -0.477 29.258 29.700 0.059 0.000 1.494 177 E HN 0.479 nan 8.360 nan 0.000 0.464 178 H N -0.587 118.461 119.070 -0.035 0.000 2.641 178 H HA 0.356 4.912 4.556 0.000 0.000 0.295 178 H C 1.054 176.418 175.328 0.060 0.000 1.070 178 H CA 0.512 56.542 56.048 -0.029 0.000 1.257 178 H CB 0.503 30.184 29.762 -0.135 0.000 1.393 178 H HN 0.389 nan 8.280 nan 0.000 0.464 179 G N 3.338 112.035 108.800 -0.171 0.000 2.160 179 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 179 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 179 G C 0.645 175.656 174.900 0.184 0.000 1.008 179 G CA 0.462 45.575 45.100 0.022 0.000 0.724 179 G HN 1.016 nan 8.290 nan 0.000 0.514 180 G N -1.370 107.525 108.800 0.158 0.000 2.695 180 G HA2 0.555 4.515 3.960 -0.000 0.000 0.213 180 G HA3 0.555 4.515 3.960 -0.000 0.000 0.213 180 G C 1.292 176.300 174.900 0.180 0.000 1.406 180 G CA 0.487 45.667 45.100 0.134 0.000 1.049 180 G HN 0.648 nan 8.290 nan 0.000 0.573 181 V N -0.304 119.717 119.914 0.177 0.000 2.287 181 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 181 V C 2.317 178.554 176.094 0.239 0.000 1.053 181 V CA 2.246 64.637 62.300 0.152 0.000 1.027 181 V CB -0.853 31.017 31.823 0.079 0.000 0.646 181 V HN 0.518 nan 8.190 nan 0.000 0.447 182 F N 1.127 121.245 119.950 0.280 0.000 2.046 182 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 182 F C 2.527 178.503 175.800 0.294 0.000 1.123 182 F CA 2.392 60.612 58.000 0.366 0.000 1.199 182 F CB -0.231 39.113 39.000 0.573 0.000 0.972 182 F HN 0.182 nan 8.300 nan 0.000 0.474 183 E N -0.809 119.670 120.200 0.465 0.000 2.072 183 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 183 E C 2.086 178.780 176.600 0.157 0.000 0.985 183 E CA 1.704 58.288 56.400 0.308 0.000 0.801 183 E CB -0.373 29.546 29.700 0.366 0.000 0.750 183 E HN 0.402 nan 8.360 nan 0.000 0.452 184 T N 0.679 115.342 114.554 0.180 0.000 2.788 184 T HA -0.112 4.237 4.350 -0.000 0.000 0.268 184 T C 2.129 176.875 174.700 0.078 0.000 1.044 184 T CA 1.230 63.423 62.100 0.155 0.000 1.139 184 T CB -0.127 68.876 68.868 0.224 0.000 0.867 184 T HN 0.024 nan 8.240 nan 0.000 0.454 185 S N 1.155 116.877 115.700 0.037 0.000 2.368 185 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 185 S C 2.013 176.586 174.600 -0.045 0.000 1.029 185 S CA 0.687 58.878 58.200 -0.016 0.000 0.988 185 S CB -0.410 62.763 63.200 -0.045 0.000 0.838 185 S HN 0.338 nan 8.310 nan 0.000 0.462 186 L N 0.889 122.064 121.223 -0.079 0.000 2.046 186 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 186 L C 2.537 179.390 176.870 -0.029 0.000 1.077 186 L CA 0.947 55.737 54.840 -0.083 0.000 0.747 186 L CB -0.380 41.617 42.059 -0.102 0.000 0.896 186 L HN 0.336 nan 8.230 nan 0.000 0.432 187 M N -0.748 118.868 119.600 0.026 0.000 2.159 187 M HA -0.192 4.287 4.480 -0.000 0.000 0.263 187 M C 2.322 178.641 176.300 0.031 0.000 1.063 187 M CA 1.668 57.010 55.300 0.071 0.000 1.110 187 M CB -0.874 31.775 32.600 0.082 0.000 1.374 187 M HN 0.264 nan 8.290 nan 0.000 0.411 188 L N -0.487 120.745 121.223 0.015 0.000 2.131 188 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 188 L C 2.567 179.415 176.870 -0.036 0.000 1.092 188 L CA 1.009 55.850 54.840 0.002 0.000 0.759 188 L CB -0.685 41.377 42.059 0.005 0.000 0.903 188 L HN 0.256 nan 8.230 nan 0.000 0.435 189 A N -0.682 122.101 122.820 -0.062 0.000 1.975 189 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 189 A C 2.111 179.595 177.584 -0.168 0.000 1.170 189 A CA 0.850 52.831 52.037 -0.093 0.000 0.656 189 A CB -0.119 18.829 19.000 -0.086 0.000 0.821 189 A HN 0.336 nan 8.150 nan 0.000 0.449 190 L N -3.029 118.045 121.223 -0.248 0.000 2.362 190 L HA 0.156 4.496 4.340 -0.000 0.000 0.204 190 L C 0.077 176.439 176.870 -0.847 0.000 1.060 190 L CA 0.535 55.027 54.840 -0.581 0.000 0.827 190 L CB 0.244 41.887 42.059 -0.693 0.000 1.027 190 L HN 0.409 nan 8.230 nan 0.000 0.474 191 Y N -0.608 119.677 120.300 -0.025 0.000 2.477 191 Y HA 0.263 4.813 4.550 -0.000 0.000 0.340 191 Y C -1.756 174.133 175.900 -0.019 0.000 0.987 191 Y CA -2.366 55.719 58.100 -0.024 0.000 1.127 191 Y CB -0.197 38.243 38.460 -0.033 0.000 1.139 191 Y HN -0.066 nan 8.280 nan 0.000 0.637 192 P HA -0.201 nan 4.420 nan 0.000 0.217 192 P C 0.578 177.910 177.300 0.053 0.000 1.148 192 P CA 1.659 64.784 63.100 0.042 0.000 0.828 192 P CB 0.603 32.310 31.700 0.011 0.000 0.783 193 D N -0.258 120.178 120.400 0.061 0.000 2.263 193 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 193 D C 1.757 178.082 176.300 0.042 0.000 0.971 193 D CA 0.750 54.779 54.000 0.047 0.000 0.867 193 D CB -0.462 40.365 40.800 0.045 0.000 0.929 193 D HN 0.297 nan 8.370 nan 0.000 0.492 194 L N 0.033 121.289 121.223 0.054 0.000 2.611 194 L HA 0.139 4.479 4.340 -0.000 0.000 0.229 194 L C 0.001 176.879 176.870 0.014 0.000 1.137 194 L CA -0.066 54.787 54.840 0.021 0.000 0.901 194 L CB 0.522 42.582 42.059 0.003 0.000 1.098 194 L HN -0.237 nan 8.230 nan 0.000 0.456 195 V N -0.842 119.095 119.914 0.039 0.000 2.735 195 V HA 0.376 4.496 4.120 -0.000 0.000 0.310 195 V C -1.107 175.030 176.094 0.072 0.000 1.061 195 V CA -0.624 61.709 62.300 0.054 0.000 0.913 195 V CB 2.620 34.490 31.823 0.078 0.000 1.005 195 V HN -0.073 nan 8.190 nan 0.000 0.428 196 D N 2.920 123.383 120.400 0.106 0.000 2.346 196 D HA 0.345 4.984 4.640 -0.000 0.000 0.255 196 D C 0.778 177.157 176.300 0.131 0.000 1.276 196 D CA -0.344 53.715 54.000 0.099 0.000 0.941 196 D CB 1.198 42.048 40.800 0.084 0.000 1.199 196 D HN 0.381 nan 8.370 nan 0.000 0.537 197 L N 1.444 122.724 121.223 0.094 0.000 2.187 197 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 197 L C 1.168 178.055 176.870 0.028 0.000 1.100 197 L CA 0.924 55.795 54.840 0.052 0.000 0.765 197 L CB 0.026 42.097 42.059 0.020 0.000 0.904 197 L HN 0.351 nan 8.230 nan 0.000 0.437 198 D N -0.009 120.417 120.400 0.043 0.000 2.350 198 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 198 D C 1.965 178.297 176.300 0.054 0.000 0.968 198 D CA 0.867 54.888 54.000 0.036 0.000 0.894 198 D CB 0.022 40.843 40.800 0.035 0.000 0.909 198 D HN 0.373 nan 8.370 nan 0.000 0.520 199 R N 0.063 120.617 120.500 0.091 0.000 2.334 199 R HA 0.133 4.472 4.340 -0.000 0.000 0.216 199 R C 0.384 176.764 176.300 0.133 0.000 0.905 199 R CA -0.136 56.046 56.100 0.138 0.000 1.064 199 R CB 0.749 31.160 30.300 0.185 0.000 1.046 199 R HN -0.054 nan 8.270 nan 0.000 0.508 200 V N 2.067 121.993 119.914 0.019 0.000 2.599 200 V HA -0.026 4.094 4.120 -0.000 0.000 0.300 200 V C 0.395 176.446 176.094 -0.072 0.000 1.034 200 V CA 0.279 62.493 62.300 -0.144 0.000 1.115 200 V CB 1.422 33.061 31.823 -0.307 0.000 0.934 200 V HN -0.073 nan 8.190 nan 0.000 0.485 201 V N 4.464 124.334 119.914 -0.072 0.000 2.334 201 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 201 V C 0.347 176.403 176.094 -0.063 0.000 1.040 201 V CA -0.416 61.872 62.300 -0.019 0.000 0.866 201 V CB 1.268 33.093 31.823 0.002 0.000 1.019 201 V HN 0.947 nan 8.190 nan 0.000 0.468 202 D N 4.454 124.805 120.400 -0.082 0.000 2.545 202 D HA 0.126 4.766 4.640 -0.000 0.000 0.227 202 D C 0.396 176.630 176.300 -0.111 0.000 1.150 202 D CA -0.114 53.799 54.000 -0.145 0.000 1.046 202 D CB -0.212 40.530 40.800 -0.097 0.000 1.098 202 D HN 0.802 nan 8.370 nan 0.000 0.502 203 H N -0.136 118.900 119.070 -0.056 0.000 2.508 203 H HA 0.701 5.257 4.556 -0.000 0.000 0.344 203 H C -2.457 172.838 175.328 -0.056 0.000 1.192 203 H CA -2.343 53.675 56.048 -0.051 0.000 1.290 203 H CB -0.300 29.431 29.762 -0.052 0.000 1.571 203 H HN 0.006 nan 8.280 nan 0.000 0.555 204 P HA 0.161 nan 4.420 nan 0.000 0.272 204 P C -2.544 174.812 177.300 0.093 0.000 1.230 204 P CA -1.179 61.941 63.100 0.033 0.000 0.788 204 P CB -0.072 31.634 31.700 0.010 0.000 0.949 205 P HA 0.053 nan 4.420 nan 0.000 0.265 205 P C -0.557 176.719 177.300 -0.040 0.000 1.193 205 P CA 0.382 63.473 63.100 -0.016 0.000 0.765 205 P CB 0.176 31.832 31.700 -0.074 0.000 0.823 206 A N 3.232 126.026 122.820 -0.044 0.000 2.462 206 A HA 0.496 4.816 4.320 -0.000 0.000 0.243 206 A C 0.523 177.878 177.584 -0.382 0.000 1.076 206 A CA 0.351 52.238 52.037 -0.249 0.000 0.773 206 A CB -0.355 18.521 19.000 -0.206 0.000 1.010 206 A HN 0.594 nan 8.150 nan 0.000 0.493 207 T N -0.633 113.548 114.554 -0.621 0.000 2.900 207 T HA 0.799 5.149 4.350 -0.000 0.000 0.295 207 T C -0.698 173.516 174.700 -0.810 0.000 1.044 207 T CA -0.528 61.279 62.100 -0.489 0.000 0.995 207 T CB 1.005 69.719 68.868 -0.257 0.000 1.072 207 T HN 0.401 nan 8.240 nan 0.000 0.473 208 F N 0.752 120.627 119.950 -0.126 0.000 2.613 208 F HA 0.694 5.221 4.527 -0.001 0.000 0.314 208 F C -2.080 173.594 175.800 -0.209 0.000 1.075 208 F CA -1.976 55.920 58.000 -0.174 0.000 0.945 208 F CB 1.199 40.087 39.000 -0.188 0.000 1.310 208 F HN 0.530 nan 8.300 nan 0.000 0.467 209 P HA 0.209 nan 4.420 nan 0.000 0.274 209 P C -2.417 174.720 177.300 -0.271 0.000 1.246 209 P CA -1.326 61.611 63.100 -0.270 0.000 0.795 209 P CB 0.405 31.759 31.700 -0.577 0.000 1.006 210 P HA 0.020 nan 4.420 nan 0.000 0.285 210 P C -0.758 176.603 177.300 0.102 0.000 1.521 210 P CA 0.495 63.603 63.100 0.013 0.000 0.792 210 P CB -0.823 30.924 31.700 0.079 0.000 1.613 211 Y N -3.392 116.918 120.300 0.017 0.000 2.705 211 Y HA 0.789 5.340 4.550 0.003 0.000 0.332 211 Y C -1.301 174.579 175.900 -0.035 0.000 1.221 211 Y CA -1.680 56.422 58.100 0.004 0.000 1.059 211 Y CB 0.342 38.808 38.460 0.009 0.000 1.298 211 Y HN -0.348 nan 8.280 nan 0.000 0.459 212 D N 0.329 120.840 120.400 0.185 0.000 2.457 212 D HA 0.665 5.305 4.640 -0.000 0.000 0.240 212 D C -1.498 174.786 176.300 -0.026 0.000 1.041 212 D CA -0.364 53.612 54.000 -0.040 0.000 0.861 212 D CB 2.708 43.485 40.800 -0.038 0.000 1.394 212 D HN 0.546 nan 8.370 nan 0.000 0.473 213 V N 3.134 122.870 119.914 -0.295 0.000 2.540 213 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 213 V C -0.861 174.906 176.094 -0.544 0.000 1.035 213 V CA -0.650 61.518 62.300 -0.219 0.000 0.873 213 V CB 1.428 33.228 31.823 -0.038 0.000 0.992 213 V HN 0.384 nan 8.190 nan 0.000 0.428 214 F N 2.921 122.899 119.950 0.045 0.000 2.556 214 F HA 0.679 5.205 4.527 -0.002 0.000 0.314 214 F C -1.863 173.948 175.800 0.018 0.000 1.106 214 F CA -2.082 55.934 58.000 0.028 0.000 0.911 214 F CB 1.170 40.192 39.000 0.037 0.000 1.190 214 F HN 0.354 nan 8.300 nan 0.000 0.448 215 P HA 0.122 nan 4.420 nan 0.000 0.267 215 P C -0.680 176.646 177.300 0.042 0.000 1.200 215 P CA -0.382 62.811 63.100 0.155 0.000 0.772 215 P CB 0.651 32.394 31.700 0.072 0.000 0.855 216 V N 2.348 122.280 119.914 0.030 0.000 2.617 216 V HA -0.034 4.086 4.120 -0.000 0.000 0.304 216 V C 0.067 176.033 176.094 -0.212 0.000 1.040 216 V CA 0.117 62.336 62.300 -0.135 0.000 1.149 216 V CB 0.237 32.020 31.823 -0.067 0.000 0.914 216 V HN 0.550 nan 8.190 nan 0.000 0.487 217 D N 9.048 129.331 120.400 -0.195 0.000 2.411 217 D HA 0.357 4.997 4.640 -0.000 0.000 0.225 217 D C -1.095 175.078 176.300 -0.212 0.000 1.156 217 D CA -2.237 51.660 54.000 -0.172 0.000 0.874 217 D CB 1.634 42.382 40.800 -0.086 0.000 1.034 217 D HN 0.427 nan 8.370 nan 0.000 0.502 218 P HA -0.203 nan 4.420 nan 0.000 0.218 218 P C 1.005 178.283 177.300 -0.038 0.000 1.146 218 P CA 0.821 63.758 63.100 -0.271 0.000 0.813 218 P CB 0.226 31.753 31.700 -0.289 0.000 0.778 219 A N 0.512 123.302 122.820 -0.050 0.000 2.067 219 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 219 A C 2.160 179.745 177.584 0.003 0.000 1.158 219 A CA 0.834 52.861 52.037 -0.016 0.000 0.661 219 A CB -0.899 18.086 19.000 -0.025 0.000 0.801 219 A HN 0.190 nan 8.150 nan 0.000 0.452 220 R N -0.437 120.078 120.500 0.025 0.000 2.310 220 R HA 0.081 4.420 4.340 -0.000 0.000 0.202 220 R C -0.425 175.963 176.300 0.147 0.000 0.933 220 R CA 0.426 56.566 56.100 0.066 0.000 1.054 220 R CB -0.085 30.281 30.300 0.110 0.000 0.985 220 R HN 0.283 nan 8.270 nan 0.000 0.489 221 T N 2.119 116.765 114.554 0.154 0.000 2.829 221 T HA 0.313 4.663 4.350 -0.000 0.000 0.280 221 T C -2.550 172.206 174.700 0.093 0.000 0.999 221 T CA -1.719 60.506 62.100 0.209 0.000 0.983 221 T CB 2.300 71.393 68.868 0.375 0.000 0.968 221 T HN -0.190 nan 8.240 nan 0.000 0.446 222 P HA 0.152 nan 4.420 nan 0.000 0.264 222 P C 0.601 177.896 177.300 -0.009 0.000 1.193 222 P CA -0.074 62.911 63.100 -0.191 0.000 0.763 222 P CB 0.392 31.720 31.700 -0.621 0.000 0.810 223 A N 7.574 130.403 122.820 0.015 0.000 1.940 223 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 223 A C -0.173 177.537 177.584 0.211 0.000 1.190 223 A CA 1.872 53.986 52.037 0.127 0.000 0.647 223 A CB -2.349 16.706 19.000 0.091 0.000 0.821 223 A HN 0.544 nan 8.150 nan 0.000 0.457 224 P HA 0.061 nan 4.420 nan 0.000 0.233 224 P C 1.125 178.431 177.300 0.010 0.000 1.167 224 P CA 1.530 64.543 63.100 -0.146 0.000 0.770 224 P CB -0.091 31.342 31.700 -0.445 0.000 0.837 225 G N -0.300 108.515 108.800 0.025 0.000 2.234 225 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.235 225 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.235 225 G C 0.443 175.279 174.900 -0.107 0.000 0.997 225 G CA 0.378 45.293 45.100 -0.309 0.000 0.623 225 G HN 0.611 nan 8.290 nan 0.000 0.514 226 T N -0.476 114.096 114.554 0.031 0.000 2.868 226 T HA 0.686 5.035 4.350 -0.000 0.000 0.292 226 T C 1.438 176.260 174.700 0.205 0.000 1.028 226 T CA -0.040 62.153 62.100 0.155 0.000 1.059 226 T CB 1.734 70.744 68.868 0.238 0.000 0.991 226 T HN 0.285 nan 8.240 nan 0.000 0.531 227 L N 0.661 122.014 121.223 0.217 0.000 2.638 227 L HA 0.261 4.601 4.340 -0.000 0.000 0.232 227 L C 0.908 177.920 176.870 0.237 0.000 1.099 227 L CA -0.170 54.789 54.840 0.199 0.000 0.883 227 L CB 0.111 42.252 42.059 0.136 0.000 1.136 227 L HN 0.946 nan 8.230 nan 0.000 0.492 228 S N -2.214 113.587 115.700 0.168 0.000 2.550 228 S HA 0.357 4.826 4.470 -0.000 0.000 0.270 228 S C -0.639 173.847 174.600 -0.190 0.000 1.145 228 S CA -0.652 57.533 58.200 -0.024 0.000 0.852 228 S CB 2.069 65.251 63.200 -0.030 0.000 1.119 228 S HN -0.055 nan 8.310 nan 0.000 0.465 229 S N 0.476 115.968 115.700 -0.347 0.000 2.548 229 S HA 0.565 5.035 4.470 -0.000 0.000 0.277 229 S C 0.826 175.321 174.600 -0.176 0.000 1.315 229 S CA -0.094 57.904 58.200 -0.338 0.000 1.050 229 S CB 0.529 63.515 63.200 -0.356 0.000 0.918 229 S HN 1.439 nan 8.310 nan 0.000 0.497 230 A N 4.581 127.276 122.820 -0.208 0.000 2.460 230 A HA 0.260 4.580 4.320 -0.000 0.000 0.258 230 A C 1.726 179.220 177.584 -0.150 0.000 1.300 230 A CA -0.134 51.818 52.037 -0.141 0.000 0.913 230 A CB -0.299 18.613 19.000 -0.146 0.000 1.031 230 A HN 0.949 nan 8.150 nan 0.000 0.512 231 K N 0.598 120.905 120.400 -0.156 0.000 2.074 231 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 231 K C 1.581 178.135 176.600 -0.078 0.000 1.048 231 K CA 2.039 58.256 56.287 -0.117 0.000 0.926 231 K CB -0.188 32.249 32.500 -0.105 0.000 0.713 231 K HN 0.528 nan 8.250 nan 0.000 0.444 232 T N -1.761 112.751 114.554 -0.070 0.000 3.188 232 T HA 0.372 4.721 4.350 -0.000 0.000 0.250 232 T C 0.357 175.021 174.700 -0.060 0.000 1.077 232 T CA -0.114 61.951 62.100 -0.058 0.000 0.967 232 T CB 0.170 69.004 68.868 -0.057 0.000 1.006 232 T HN 0.260 nan 8.240 nan 0.000 0.552 233 A N 1.795 124.584 122.820 -0.051 0.000 2.445 233 A HA 0.591 4.910 4.320 -0.000 0.000 0.242 233 A C 0.663 178.229 177.584 -0.030 0.000 1.075 233 A CA -0.206 51.810 52.037 -0.035 0.000 0.777 233 A CB 0.083 19.081 19.000 -0.002 0.000 1.013 233 A HN 0.955 nan 8.150 nan 0.000 0.493 234 S N 0.838 116.519 115.700 -0.032 0.000 2.579 234 S HA 0.506 4.976 4.470 -0.000 0.000 0.272 234 S C 0.544 175.127 174.600 -0.027 0.000 1.141 234 S CA -0.287 57.897 58.200 -0.027 0.000 0.843 234 S CB 1.387 64.568 63.200 -0.033 0.000 1.122 234 S HN 0.900 nan 8.310 nan 0.000 0.468 235 R N 0.609 121.095 120.500 -0.024 0.000 2.096 235 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 235 R C 1.286 177.567 176.300 -0.032 0.000 1.127 235 R CA 2.078 58.160 56.100 -0.029 0.000 0.968 235 R CB -0.484 29.801 30.300 -0.026 0.000 0.861 235 R HN 0.762 nan 8.270 nan 0.000 0.440 236 E N 0.711 120.895 120.200 -0.027 0.000 2.058 236 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 236 E C 1.856 178.442 176.600 -0.023 0.000 0.997 236 E CA 1.624 58.010 56.400 -0.022 0.000 0.801 236 E CB 0.003 29.691 29.700 -0.018 0.000 0.746 236 E HN 0.348 nan 8.360 nan 0.000 0.450 237 K N -0.387 119.994 120.400 -0.032 0.000 2.057 237 K HA -0.075 4.244 4.320 -0.000 0.000 0.207 237 K C 2.217 178.795 176.600 -0.036 0.000 1.049 237 K CA 1.221 57.486 56.287 -0.036 0.000 0.931 237 K CB -0.412 32.048 32.500 -0.066 0.000 0.714 237 K HN 0.244 nan 8.250 nan 0.000 0.440 238 G N 1.429 110.198 108.800 -0.051 0.000 2.422 238 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.218 238 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.218 238 G C 1.170 176.038 174.900 -0.053 0.000 1.146 238 G CA 0.689 45.746 45.100 -0.072 0.000 0.769 238 G HN 0.331 nan 8.290 nan 0.000 0.547 239 E N -0.374 119.803 120.200 -0.038 0.000 2.110 239 E HA -0.090 4.259 4.350 -0.000 0.000 0.193 239 E C 2.361 178.958 176.600 -0.005 0.000 0.988 239 E CA 0.707 57.090 56.400 -0.028 0.000 0.804 239 E CB -0.140 29.545 29.700 -0.025 0.000 0.745 239 E HN 0.361 nan 8.360 nan 0.000 0.458 240 L N 1.120 122.348 121.223 0.008 0.000 2.027 240 L HA -0.120 4.219 4.340 -0.000 0.000 0.206 240 L C 2.050 178.960 176.870 0.067 0.000 1.074 240 L CA 1.452 56.315 54.840 0.037 0.000 0.745 240 L CB -0.270 41.816 42.059 0.044 0.000 0.898 240 L HN 0.090 nan 8.230 nan 0.000 0.433 241 I N -0.964 119.644 120.570 0.063 0.000 2.163 241 I HA -0.319 3.850 4.170 -0.000 0.000 0.243 241 I C 2.407 178.585 176.117 0.101 0.000 1.085 241 I CA 1.383 62.748 61.300 0.109 0.000 1.347 241 I CB -0.461 37.520 38.000 -0.032 0.000 1.044 241 I HN 0.342 nan 8.210 nan 0.000 0.408 242 L N 1.106 122.347 121.223 0.030 0.000 1.989 242 L HA -0.249 4.090 4.340 -0.000 0.000 0.211 242 L C 2.468 179.356 176.870 0.031 0.000 1.071 242 L CA 2.076 56.926 54.840 0.016 0.000 0.749 242 L CB -0.716 41.326 42.059 -0.029 0.000 0.890 242 L HN 0.185 nan 8.230 nan 0.000 0.431 243 E N -0.800 119.418 120.200 0.030 0.000 2.085 243 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 243 E C 2.060 178.694 176.600 0.056 0.000 0.994 243 E CA 1.892 58.310 56.400 0.031 0.000 0.801 243 E CB -0.450 29.266 29.700 0.028 0.000 0.743 243 E HN 0.346 nan 8.360 nan 0.000 0.453 244 V N -0.185 119.785 119.914 0.093 0.000 2.295 244 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 244 V C 2.590 178.774 176.094 0.149 0.000 1.049 244 V CA 1.827 64.206 62.300 0.131 0.000 1.024 244 V CB -0.601 31.328 31.823 0.177 0.000 0.648 244 V HN 0.472 nan 8.190 nan 0.000 0.447 245 C N -0.631 118.767 119.300 0.163 0.000 2.432 245 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 245 C C 2.763 177.741 174.990 -0.020 0.000 1.249 245 C CA 0.903 60.002 59.018 0.135 0.000 1.725 245 C CB -0.849 27.019 27.740 0.214 0.000 2.028 245 C HN 0.439 nan 8.230 nan 0.000 0.477 246 V N 0.615 120.521 119.914 -0.013 0.000 2.287 246 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 246 V C 2.530 178.592 176.094 -0.053 0.000 1.053 246 V CA 2.352 64.619 62.300 -0.055 0.000 1.027 246 V CB -0.853 30.948 31.823 -0.036 0.000 0.646 246 V HN 0.518 nan 8.190 nan 0.000 0.447 247 Q N 0.762 120.558 119.800 -0.007 0.000 2.050 247 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 247 Q C 2.213 178.225 176.000 0.020 0.000 0.980 247 Q CA 2.248 58.057 55.803 0.010 0.000 0.840 247 Q CB -1.063 27.697 28.738 0.036 0.000 0.898 247 Q HN 0.550 nan 8.270 nan 0.000 0.424 248 G N 0.377 109.215 108.800 0.063 0.000 2.446 248 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 248 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 248 G C 1.459 176.352 174.900 -0.012 0.000 1.168 248 G CA 1.043 46.249 45.100 0.177 0.000 0.771 248 G HN 0.419 nan 8.290 nan 0.000 0.551 249 I N 1.301 121.608 120.570 -0.439 0.000 2.252 249 I HA -0.110 4.059 4.170 -0.000 0.000 0.245 249 I C 3.289 179.276 176.117 -0.218 0.000 1.102 249 I CA 0.837 61.753 61.300 -0.639 0.000 1.385 249 I CB -0.221 37.372 38.000 -0.678 0.000 1.064 249 I HN 0.236 nan 8.210 nan 0.000 0.414 250 A N 0.721 123.463 122.820 -0.130 0.000 1.908 250 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 250 A C 1.961 179.535 177.584 -0.018 0.000 1.181 250 A CA 2.178 54.180 52.037 -0.059 0.000 0.627 250 A CB -0.606 18.368 19.000 -0.043 0.000 0.818 250 A HN 0.352 nan 8.150 nan 0.000 0.445 251 D N -0.022 120.380 120.400 0.004 0.000 2.117 251 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 251 D C 2.244 178.568 176.300 0.040 0.000 0.982 251 D CA 1.467 55.485 54.000 0.030 0.000 0.828 251 D CB -0.477 40.354 40.800 0.052 0.000 0.967 251 D HN 0.430 nan 8.370 nan 0.000 0.464 252 A N 0.881 123.743 122.820 0.072 0.000 1.902 252 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 252 A C 2.376 179.963 177.584 0.006 0.000 1.181 252 A CA 0.883 52.971 52.037 0.085 0.000 0.623 252 A CB -0.692 18.452 19.000 0.240 0.000 0.818 252 A HN 0.187 nan 8.150 nan 0.000 0.443 253 I N -1.065 119.509 120.570 0.007 0.000 2.252 253 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 253 I C 2.737 178.885 176.117 0.052 0.000 1.102 253 I CA 1.353 62.677 61.300 0.040 0.000 1.385 253 I CB -0.356 37.701 38.000 0.096 0.000 1.064 253 I HN 0.273 nan 8.210 nan 0.000 0.414 254 R N 0.556 121.078 120.500 0.037 0.000 2.096 254 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 254 R C 2.206 178.513 176.300 0.012 0.000 1.127 254 R CA 1.636 57.757 56.100 0.036 0.000 0.968 254 R CB -0.256 30.057 30.300 0.021 0.000 0.861 254 R HN 0.386 nan 8.270 nan 0.000 0.440 255 E N 0.742 120.932 120.200 -0.016 0.000 2.047 255 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 255 E C 1.550 178.093 176.600 -0.095 0.000 0.987 255 E CA 1.183 57.559 56.400 -0.040 0.000 0.799 255 E CB 0.200 29.880 29.700 -0.034 0.000 0.752 255 E HN 0.168 nan 8.360 nan 0.000 0.449 256 E N -0.556 119.526 120.200 -0.195 0.000 2.216 256 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 256 E C -0.093 176.208 176.600 -0.499 0.000 0.988 256 E CA 0.597 56.744 56.400 -0.423 0.000 0.834 256 E CB 0.174 29.471 29.700 -0.672 0.000 0.772 256 E HN 0.259 nan 8.360 nan 0.000 0.479 257 F N 1.631 121.566 119.950 -0.025 0.000 2.523 257 F HA 0.277 4.803 4.527 -0.001 0.000 0.322 257 F C -2.176 173.603 175.800 -0.036 0.000 1.361 257 F CA -3.277 54.699 58.000 -0.040 0.000 1.151 257 F CB 0.807 39.775 39.000 -0.052 0.000 1.391 257 F HN -0.215 nan 8.300 nan 0.000 0.566 258 P HA 0.111 nan 4.420 nan 0.000 0.268 258 P C -1.918 175.412 177.300 0.049 0.000 1.205 258 P CA -0.626 62.509 63.100 0.058 0.000 0.771 258 P CB 0.499 32.216 31.700 0.029 0.000 0.858 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.105 63.100 0.009 0.000 0.800 259 P CB 0.000 31.701 31.700 0.002 0.000 0.726