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 2htd_1_B DATA FIRST_RESID -2 DATA SEQUENCE FQGXKKLNTN KLTEEQVNLF KNNLVYLATV DADGNPQVGP KGSXTVLDPS DATA SEQUENCE HLQYLEKTKG EAYENIKRGS KVALVAADVP SHTAVRVLAT AEVHEDDDYA DATA SEQUENCE KKVLAKTEFP NAFVVNLNIE EVFA 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.797 175.800 -0.005 0.000 0.967 -2 F CA 0.000 58.023 58.000 0.038 0.000 1.383 -2 F CB 0.000 39.036 39.000 0.059 0.000 1.145 -1 Q N 1.456 121.356 119.800 0.167 0.000 2.417 -1 Q HA 0.642 4.983 4.340 0.000 0.000 0.241 -1 Q C 0.703 176.763 176.000 0.101 0.000 1.008 -1 Q CA -0.070 55.791 55.803 0.096 0.000 0.901 -1 Q CB 0.306 29.086 28.738 0.070 0.000 1.259 -1 Q HN 1.208 nan 8.270 nan 0.000 0.489 3 K N 0.681 121.168 120.400 0.146 0.000 2.412 3 K HA 0.261 4.582 4.320 0.000 0.000 0.281 3 K C 0.407 176.917 176.600 -0.150 0.000 1.027 3 K CA -0.240 55.946 56.287 -0.168 0.000 0.989 3 K CB 0.153 32.588 32.500 -0.108 0.000 0.935 3 K HN 0.601 nan 8.250 nan 0.000 0.475 4 L N 3.138 124.222 121.223 -0.232 0.000 2.592 4 L HA 0.079 4.419 4.340 0.000 0.000 0.227 4 L C -0.194 176.602 176.870 -0.123 0.000 1.127 4 L CA -0.053 54.712 54.840 -0.125 0.000 0.884 4 L CB -0.497 41.507 42.059 -0.092 0.000 1.065 4 L HN 0.855 nan 8.230 nan 0.000 0.457 5 N N 0.036 118.634 118.700 -0.170 0.000 2.725 5 N HA -0.188 4.552 4.740 0.000 0.000 0.251 5 N C -0.009 175.444 175.510 -0.096 0.000 1.031 5 N CA 0.991 53.969 53.050 -0.120 0.000 0.720 5 N CB -0.859 37.584 38.487 -0.073 0.000 0.930 5 N HN 0.357 nan 8.380 nan 0.000 0.543 6 T N -0.853 113.630 114.554 -0.119 0.000 2.843 6 T HA 0.495 4.845 4.350 0.000 0.000 0.302 6 T C -0.465 174.174 174.700 -0.100 0.000 1.232 6 T CA -0.677 61.372 62.100 -0.086 0.000 1.009 6 T CB 0.933 69.765 68.868 -0.059 0.000 1.254 6 T HN 0.264 nan 8.240 nan 0.000 0.504 7 N N 1.392 120.047 118.700 -0.076 0.000 2.234 7 N HA 0.216 4.956 4.740 0.000 0.000 0.227 7 N C -0.546 174.921 175.510 -0.072 0.000 1.151 7 N CA -0.411 52.590 53.050 -0.082 0.000 0.865 7 N CB 0.174 38.609 38.487 -0.086 0.000 1.066 7 N HN 0.423 nan 8.380 nan 0.000 0.515 8 K N 0.962 121.334 120.400 -0.046 0.000 2.358 8 K HA 0.391 4.711 4.320 0.000 0.000 0.260 8 K C -0.388 176.212 176.600 0.000 0.000 0.956 8 K CA -0.604 55.669 56.287 -0.024 0.000 0.834 8 K CB 2.160 34.653 32.500 -0.011 0.000 1.102 8 K HN 0.037 nan 8.250 nan 0.000 0.431 9 L N 2.787 124.021 121.223 0.019 0.000 2.456 9 L HA 0.070 4.410 4.340 0.000 0.000 0.272 9 L C 1.212 178.116 176.870 0.057 0.000 1.189 9 L CA -0.056 54.821 54.840 0.063 0.000 0.846 9 L CB 0.191 42.311 42.059 0.100 0.000 1.111 9 L HN 0.740 nan 8.230 nan 0.000 0.475 10 T N -1.758 112.833 114.554 0.063 0.000 2.754 10 T HA 0.058 4.408 4.350 0.000 0.000 0.286 10 T C 0.890 175.629 174.700 0.064 0.000 0.997 10 T CA -0.577 61.554 62.100 0.052 0.000 0.982 10 T CB 1.232 70.127 68.868 0.046 0.000 1.027 10 T HN 0.639 nan 8.240 nan 0.000 0.529 11 E N 0.018 120.249 120.200 0.052 0.000 2.110 11 E HA -0.184 4.166 4.350 0.000 0.000 0.193 11 E C 2.025 178.662 176.600 0.061 0.000 0.988 11 E CA 1.501 57.935 56.400 0.055 0.000 0.804 11 E CB -0.334 29.391 29.700 0.042 0.000 0.745 11 E HN 0.781 nan 8.360 nan 0.000 0.458 12 E N 0.281 120.513 120.200 0.054 0.000 2.110 12 E HA -0.250 4.100 4.350 0.000 0.000 0.193 12 E C 1.902 178.539 176.600 0.062 0.000 0.988 12 E CA 1.377 57.806 56.400 0.050 0.000 0.804 12 E CB -0.031 29.693 29.700 0.040 0.000 0.745 12 E HN 0.469 nan 8.360 nan 0.000 0.458 13 Q N -0.086 119.765 119.800 0.085 0.000 2.123 13 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 13 Q C 2.406 178.539 176.000 0.222 0.000 0.966 13 Q CA 1.201 57.079 55.803 0.124 0.000 0.845 13 Q CB 0.129 28.962 28.738 0.158 0.000 0.907 13 Q HN 0.134 nan 8.270 nan 0.000 0.439 14 V N 1.932 121.964 119.914 0.197 0.000 2.287 14 V HA -0.300 3.820 4.120 0.000 0.000 0.248 14 V C 1.735 177.938 176.094 0.183 0.000 1.053 14 V CA 1.873 64.298 62.300 0.209 0.000 1.027 14 V CB -0.525 31.373 31.823 0.124 0.000 0.646 14 V HN 0.426 nan 8.190 nan 0.000 0.447 15 N N -0.178 118.591 118.700 0.115 0.000 2.244 15 N HA -0.048 4.692 4.740 0.000 0.000 0.183 15 N C 1.767 177.314 175.510 0.061 0.000 1.016 15 N CA 1.022 54.121 53.050 0.082 0.000 0.866 15 N CB -0.335 38.185 38.487 0.056 0.000 0.980 15 N HN 0.401 nan 8.380 nan 0.000 0.430 16 L N -0.387 120.854 121.223 0.031 0.000 2.012 16 L HA -0.166 4.174 4.340 0.000 0.000 0.210 16 L C 1.929 178.741 176.870 -0.096 0.000 1.073 16 L CA 1.223 56.025 54.840 -0.064 0.000 0.748 16 L CB -0.434 41.527 42.059 -0.164 0.000 0.891 16 L HN 0.032 nan 8.230 nan 0.000 0.431 17 F N 0.160 120.135 119.950 0.041 0.000 2.171 17 F HA -0.203 4.325 4.527 0.000 0.000 0.300 17 F C 2.510 178.331 175.800 0.036 0.000 1.090 17 F CA 1.379 59.403 58.000 0.039 0.000 1.293 17 F CB -0.361 38.665 39.000 0.044 0.000 1.013 17 F HN -0.068 nan 8.300 nan 0.000 0.486 18 K N -0.380 120.143 120.400 0.205 0.000 2.097 18 K HA -0.106 4.214 4.320 0.000 0.000 0.205 18 K C 1.235 177.886 176.600 0.085 0.000 1.050 18 K CA 1.325 57.690 56.287 0.130 0.000 0.938 18 K CB -0.152 32.409 32.500 0.103 0.000 0.718 18 K HN 0.176 nan 8.250 nan 0.000 0.442 19 N N 0.026 118.763 118.700 0.061 0.000 2.254 19 N HA 0.050 4.790 4.740 0.000 0.000 0.190 19 N C -0.289 175.237 175.510 0.026 0.000 1.107 19 N CA 0.255 53.328 53.050 0.038 0.000 0.869 19 N CB 0.389 38.892 38.487 0.028 0.000 0.983 19 N HN 0.129 nan 8.380 nan 0.000 0.487 20 N N 0.372 119.085 118.700 0.022 0.000 2.312 20 N HA 0.192 4.932 4.740 0.000 0.000 0.296 20 N C -1.074 174.452 175.510 0.027 0.000 1.193 20 N CA -0.665 52.394 53.050 0.014 0.000 0.773 20 N CB 2.220 40.699 38.487 -0.013 0.000 1.435 20 N HN -0.080 nan 8.380 nan 0.000 0.484 21 L N 1.858 123.103 121.223 0.037 0.000 2.477 21 L HA 0.155 4.496 4.340 0.000 0.000 0.272 21 L C -0.616 176.286 176.870 0.053 0.000 1.157 21 L CA 0.106 54.962 54.840 0.026 0.000 0.889 21 L CB 0.200 42.285 42.059 0.043 0.000 1.158 21 L HN 0.210 nan 8.230 nan 0.000 0.473 22 V N 6.448 126.365 119.914 0.004 0.000 2.607 22 V HA 0.258 4.378 4.120 0.000 0.000 0.289 22 V C -0.429 175.618 176.094 -0.079 0.000 1.053 22 V CA -0.381 61.948 62.300 0.048 0.000 0.996 22 V CB 1.023 32.923 31.823 0.128 0.000 0.995 22 V HN 0.571 nan 8.190 nan 0.000 0.476 23 Y N 4.031 124.305 120.300 -0.043 0.000 2.409 23 Y HA 0.680 5.230 4.550 0.000 0.000 0.339 23 Y C -0.046 175.824 175.900 -0.051 0.000 1.033 23 Y CA -0.596 57.468 58.100 -0.060 0.000 1.094 23 Y CB 1.837 40.254 38.460 -0.071 0.000 1.210 23 Y HN 0.526 nan 8.280 nan 0.000 0.456 24 L N 2.699 123.932 121.223 0.017 0.000 2.362 24 L HA 0.989 5.329 4.340 0.000 0.000 0.271 24 L C -1.250 175.626 176.870 0.010 0.000 1.002 24 L CA -0.639 54.189 54.840 -0.020 0.000 0.818 24 L CB 1.543 43.511 42.059 -0.152 0.000 1.298 24 L HN 0.726 nan 8.230 nan 0.000 0.420 25 A N 2.294 125.123 122.820 0.015 0.000 2.386 25 A HA 0.845 5.165 4.320 0.000 0.000 0.311 25 A C -0.519 177.073 177.584 0.015 0.000 1.068 25 A CA -0.075 51.971 52.037 0.014 0.000 0.743 25 A CB 1.812 20.814 19.000 0.004 0.000 1.258 25 A HN 0.767 nan 8.150 nan 0.000 0.429 26 T N -1.918 112.645 114.554 0.015 0.000 2.804 26 T HA 0.759 5.110 4.350 0.000 0.000 0.290 26 T C -0.972 173.733 174.700 0.008 0.000 1.099 26 T CA -0.693 61.417 62.100 0.017 0.000 1.011 26 T CB 1.203 70.088 68.868 0.027 0.000 1.291 26 T HN 0.895 nan 8.240 nan 0.000 0.523 27 V N 2.483 122.400 119.914 0.005 0.000 2.540 27 V HA 0.505 4.625 4.120 0.000 0.000 0.302 27 V C -0.290 175.802 176.094 -0.002 0.000 1.035 27 V CA -0.871 61.428 62.300 -0.000 0.000 0.873 27 V CB 1.335 33.156 31.823 -0.003 0.000 0.992 27 V HN 1.155 nan 8.190 nan 0.000 0.428 28 D N 4.263 124.663 120.400 -0.001 0.000 2.478 28 D HA 0.419 5.059 4.640 0.000 0.000 0.269 28 D C 1.214 177.511 176.300 -0.005 0.000 1.232 28 D CA 0.024 54.023 54.000 -0.002 0.000 1.059 28 D CB 1.152 41.953 40.800 0.002 0.000 1.104 28 D HN 0.485 nan 8.370 nan 0.000 0.566 29 A N -0.550 122.267 122.820 -0.005 0.000 2.067 29 A HA -0.105 4.215 4.320 0.000 0.000 0.219 29 A C 1.220 178.801 177.584 -0.005 0.000 1.158 29 A CA 1.172 53.205 52.037 -0.007 0.000 0.661 29 A CB -0.479 18.517 19.000 -0.006 0.000 0.801 29 A HN 0.545 nan 8.150 nan 0.000 0.452 30 D N -1.296 119.102 120.400 -0.003 0.000 2.349 30 D HA 0.262 4.902 4.640 0.000 0.000 0.214 30 D C 1.248 177.546 176.300 -0.004 0.000 1.063 30 D CA 0.950 54.948 54.000 -0.003 0.000 0.847 30 D CB 0.214 41.013 40.800 -0.002 0.000 0.933 30 D HN 0.562 nan 8.370 nan 0.000 0.513 31 G N 1.158 109.955 108.800 -0.004 0.000 2.141 31 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 31 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 31 G C 0.125 175.022 174.900 -0.005 0.000 0.982 31 G CA -0.437 44.660 45.100 -0.005 0.000 0.662 31 G HN 0.183 nan 8.290 nan 0.000 0.527 32 N N 1.376 120.073 118.700 -0.004 0.000 2.492 32 N HA 0.556 5.296 4.740 0.000 0.000 0.289 32 N C -2.324 173.184 175.510 -0.004 0.000 1.133 32 N CA -1.378 51.669 53.050 -0.005 0.000 0.961 32 N CB 1.868 40.353 38.487 -0.003 0.000 1.186 32 N HN 0.159 nan 8.380 nan 0.000 0.493 33 P HA 0.078 nan 4.420 nan 0.000 0.274 33 P C -0.767 176.533 177.300 -0.000 0.000 1.237 33 P CA -0.176 62.921 63.100 -0.006 0.000 0.793 33 P CB 1.110 32.802 31.700 -0.013 0.000 0.977 34 Q N 1.198 121.001 119.800 0.005 0.000 2.389 34 Q HA 0.616 4.956 4.340 0.000 0.000 0.277 34 Q C -2.295 173.715 176.000 0.017 0.000 1.082 34 Q CA -0.976 54.834 55.803 0.012 0.000 0.810 34 Q CB 2.510 31.258 28.738 0.016 0.000 1.374 34 Q HN 0.319 nan 8.270 nan 0.000 0.422 35 V N 1.457 121.387 119.914 0.028 0.000 2.969 35 V HA 0.960 5.080 4.120 0.000 0.000 0.304 35 V C -1.209 174.929 176.094 0.073 0.000 1.192 35 V CA 0.452 62.782 62.300 0.051 0.000 0.962 35 V CB 2.098 33.953 31.823 0.054 0.000 1.045 35 V HN 0.962 nan 8.190 nan 0.000 0.428 36 G N 5.148 113.993 108.800 0.075 0.000 2.601 36 G HA2 0.664 4.624 3.960 0.000 0.000 0.291 36 G HA3 0.664 4.624 3.960 0.000 0.000 0.291 36 G C -3.516 171.255 174.900 -0.215 0.000 1.456 36 G CA -0.854 44.255 45.100 0.014 0.000 0.804 36 G HN 0.644 nan 8.290 nan 0.000 0.499 37 P HA 0.344 nan 4.420 nan 0.000 0.275 37 P C -1.177 175.846 177.300 -0.462 0.000 1.228 37 P CA -0.229 62.323 63.100 -0.914 0.000 0.786 37 P CB 1.331 32.554 31.700 -0.795 0.000 0.927 38 K N 1.940 122.095 120.400 -0.408 0.000 2.621 38 K HA 0.278 4.599 4.320 0.000 0.000 0.233 38 K C 1.266 177.754 176.600 -0.188 0.000 0.972 38 K CA -0.464 55.650 56.287 -0.288 0.000 0.988 38 K CB 1.445 33.701 32.500 -0.407 0.000 1.187 38 K HN 0.609 nan 8.250 nan 0.000 0.471 39 G N 1.249 109.962 108.800 -0.145 0.000 2.471 39 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 39 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 39 G C 0.722 175.602 174.900 -0.034 0.000 1.125 39 G CA 0.553 45.603 45.100 -0.083 0.000 0.775 39 G HN 0.544 nan 8.290 nan 0.000 0.548 43 V N 2.573 122.519 119.914 0.054 0.000 2.370 43 V HA 0.419 4.539 4.120 0.000 0.000 0.283 43 V C 1.153 177.277 176.094 0.050 0.000 1.023 43 V CA -0.733 61.585 62.300 0.030 0.000 0.857 43 V CB 0.987 32.838 31.823 0.048 0.000 0.985 43 V HN 0.892 nan 8.190 nan 0.000 0.443 44 L N 2.994 124.254 121.223 0.062 0.000 2.202 44 L HA 0.230 4.570 4.340 0.000 0.000 0.205 44 L C 0.490 177.401 176.870 0.068 0.000 1.083 44 L CA 0.869 55.751 54.840 0.068 0.000 0.790 44 L CB 0.041 42.148 42.059 0.081 0.000 0.942 44 L HN 0.930 nan 8.230 nan 0.000 0.452 45 D N -4.344 116.110 120.400 0.091 0.000 2.725 45 D HA 0.162 4.802 4.640 0.000 0.000 0.292 45 D C -2.498 173.851 176.300 0.082 0.000 1.288 45 D CA -1.292 52.762 54.000 0.091 0.000 0.784 45 D CB 0.680 41.546 40.800 0.110 0.000 1.308 45 D HN -0.367 nan 8.370 nan 0.000 0.429 46 P HA -0.007 nan 4.420 nan 0.000 0.223 46 P C 0.423 177.714 177.300 -0.015 0.000 1.144 46 P CA 0.971 64.089 63.100 0.031 0.000 0.783 46 P CB 0.169 31.889 31.700 0.032 0.000 0.771 47 S N -2.952 112.733 115.700 -0.025 0.000 2.578 47 S HA 0.157 4.627 4.470 0.000 0.000 0.231 47 S C -0.095 174.177 174.600 -0.546 0.000 0.994 47 S CA -0.216 57.842 58.200 -0.237 0.000 0.956 47 S CB -0.232 62.810 63.200 -0.264 0.000 0.870 47 S HN 0.290 nan 8.310 nan 0.000 0.494 48 H N 0.075 119.124 119.070 -0.035 0.000 2.856 48 H HA 0.604 5.160 4.556 0.000 0.000 0.355 48 H C -0.822 174.478 175.328 -0.047 0.000 1.079 48 H CA -0.555 55.475 56.048 -0.030 0.000 1.240 48 H CB 1.114 30.873 29.762 -0.006 0.000 1.701 48 H HN 0.030 nan 8.280 nan 0.000 0.527 49 L N 1.545 122.796 121.223 0.046 0.000 2.286 49 L HA 0.632 4.972 4.340 0.000 0.000 0.265 49 L C -0.507 176.420 176.870 0.097 0.000 1.012 49 L CA -0.883 53.963 54.840 0.010 0.000 0.818 49 L CB 2.077 44.067 42.059 -0.115 0.000 1.337 49 L HN 0.525 nan 8.230 nan 0.000 0.438 50 Q N 0.656 120.524 119.800 0.114 0.000 2.353 50 Q HA 0.468 4.809 4.340 0.000 0.000 0.275 50 Q C -2.103 174.016 176.000 0.199 0.000 1.029 50 Q CA -0.678 55.203 55.803 0.131 0.000 0.848 50 Q CB 2.843 31.639 28.738 0.096 0.000 1.390 50 Q HN 0.530 nan 8.270 nan 0.000 0.401 51 Y N 0.447 120.778 120.300 0.051 0.000 2.655 51 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 51 Y C -1.974 173.943 175.900 0.029 0.000 1.154 51 Y CA -1.317 56.798 58.100 0.026 0.000 1.055 51 Y CB 1.172 39.640 38.460 0.014 0.000 1.295 51 Y HN 0.477 nan 8.280 nan 0.000 0.465 52 L N 2.286 123.569 121.223 0.101 0.000 2.289 52 L HA 0.459 4.799 4.340 0.000 0.000 0.285 52 L C -0.534 176.364 176.870 0.047 0.000 1.049 52 L CA -0.689 54.138 54.840 -0.022 0.000 0.804 52 L CB 1.444 43.459 42.059 -0.073 0.000 1.195 52 L HN 0.658 nan 8.230 nan 0.000 0.428 53 E N 2.586 122.759 120.200 -0.045 0.000 2.035 53 E HA 0.178 4.528 4.350 0.000 0.000 0.271 53 E C -0.013 176.469 176.600 -0.197 0.000 0.953 53 E CA -0.100 56.297 56.400 -0.005 0.000 0.777 53 E CB 0.927 30.666 29.700 0.065 0.000 1.104 53 E HN 0.416 nan 8.360 nan 0.000 0.408 54 K N 1.865 122.149 120.400 -0.193 0.000 2.244 54 K HA 0.016 4.337 4.320 0.000 0.000 0.200 54 K C 1.592 178.051 176.600 -0.235 0.000 1.052 54 K CA 0.799 56.931 56.287 -0.258 0.000 0.980 54 K CB 0.293 32.610 32.500 -0.304 0.000 0.838 54 K HN 0.402 nan 8.250 nan 0.000 0.481 55 T N 0.484 114.936 114.554 -0.170 0.000 2.937 55 T HA -0.028 4.322 4.350 0.000 0.000 0.260 55 T C 0.060 174.673 174.700 -0.145 0.000 1.051 55 T CA 0.606 62.632 62.100 -0.123 0.000 1.141 55 T CB -0.131 68.700 68.868 -0.063 0.000 0.879 55 T HN 0.138 nan 8.240 nan 0.000 0.459 56 K N 1.295 121.585 120.400 -0.184 0.000 3.257 56 K HA -0.126 4.195 4.320 0.000 0.000 0.270 56 K C 0.417 177.049 176.600 0.052 0.000 0.984 56 K CA -0.023 56.117 56.287 -0.244 0.000 0.739 56 K CB -1.695 30.471 32.500 -0.556 0.000 1.351 56 K HN 0.558 nan 8.250 nan 0.000 0.463 57 G N 0.203 109.077 108.800 0.123 0.000 3.019 57 G HA2 0.129 4.090 3.960 0.000 0.000 0.152 57 G HA3 0.129 4.090 3.960 0.000 0.000 0.152 57 G C 0.491 175.487 174.900 0.161 0.000 1.320 57 G CA 0.002 45.172 45.100 0.117 0.000 1.013 57 G HN 0.287 nan 8.290 nan 0.000 0.593 58 E N -0.555 119.704 120.200 0.099 0.000 2.051 58 E HA -0.105 4.245 4.350 0.000 0.000 0.192 58 E C 2.716 179.366 176.600 0.084 0.000 0.991 58 E CA 1.150 57.597 56.400 0.079 0.000 0.799 58 E CB -0.244 29.485 29.700 0.048 0.000 0.748 58 E HN 0.368 nan 8.360 nan 0.000 0.449 59 A N 0.569 123.447 122.820 0.096 0.000 1.917 59 A HA -0.245 4.075 4.320 0.000 0.000 0.219 59 A C 2.068 179.741 177.584 0.148 0.000 1.182 59 A CA 1.803 53.903 52.037 0.104 0.000 0.633 59 A CB -1.015 18.045 19.000 0.101 0.000 0.819 59 A HN 0.612 nan 8.150 nan 0.000 0.448 60 Y N 0.638 120.995 120.300 0.095 0.000 2.163 60 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 60 Y C 2.254 178.209 175.900 0.092 0.000 1.136 60 Y CA 2.012 60.184 58.100 0.120 0.000 1.147 60 Y CB -0.165 38.381 38.460 0.143 0.000 0.987 60 Y HN 0.320 nan 8.280 nan 0.000 0.509 61 E N 0.560 120.706 120.200 -0.089 0.000 2.110 61 E HA -0.197 4.153 4.350 0.000 0.000 0.193 61 E C 1.759 178.264 176.600 -0.158 0.000 0.988 61 E CA 1.218 57.507 56.400 -0.185 0.000 0.804 61 E CB -0.408 29.293 29.700 0.002 0.000 0.745 61 E HN 0.594 nan 8.360 nan 0.000 0.458 62 N N 0.836 119.493 118.700 -0.070 0.000 2.142 62 N HA -0.082 4.658 4.740 0.000 0.000 0.186 62 N C 2.102 177.571 175.510 -0.068 0.000 1.023 62 N CA 0.692 53.713 53.050 -0.048 0.000 0.852 62 N CB -0.317 38.165 38.487 -0.008 0.000 0.998 62 N HN 0.210 nan 8.380 nan 0.000 0.424 63 I N 1.214 121.739 120.570 -0.074 0.000 2.226 63 I HA -0.226 3.944 4.170 0.000 0.000 0.245 63 I C 2.366 178.400 176.117 -0.139 0.000 1.100 63 I CA 1.001 62.262 61.300 -0.064 0.000 1.374 63 I CB -0.138 37.867 38.000 0.009 0.000 1.057 63 I HN 0.134 nan 8.210 nan 0.000 0.413 64 K N 1.216 121.445 120.400 -0.285 0.000 2.209 64 K HA -0.182 4.139 4.320 0.000 0.000 0.204 64 K C 2.195 178.693 176.600 -0.170 0.000 1.048 64 K CA 1.188 57.297 56.287 -0.298 0.000 0.940 64 K CB -0.013 32.169 32.500 -0.531 0.000 0.729 64 K HN 0.158 nan 8.250 nan 0.000 0.451 65 R N -0.886 119.534 120.500 -0.134 0.000 2.310 65 R HA 0.004 4.344 4.340 0.000 0.000 0.202 65 R C 0.366 176.630 176.300 -0.059 0.000 0.933 65 R CA 0.803 56.854 56.100 -0.082 0.000 1.054 65 R CB 0.345 30.606 30.300 -0.065 0.000 0.985 65 R HN 0.462 nan 8.270 nan 0.000 0.489 66 G N -0.074 108.690 108.800 -0.060 0.000 2.192 66 G HA2 -0.244 3.717 3.960 0.000 0.000 0.193 66 G HA3 -0.244 3.717 3.960 0.000 0.000 0.193 66 G C -0.039 174.846 174.900 -0.024 0.000 0.999 66 G CA 0.172 45.249 45.100 -0.039 0.000 0.659 66 G HN 0.313 nan 8.290 nan 0.000 0.503 67 S N 0.678 116.365 115.700 -0.022 0.000 2.558 67 S HA 0.401 4.871 4.470 0.000 0.000 0.288 67 S C 1.058 175.662 174.600 0.007 0.000 1.318 67 S CA 0.383 58.580 58.200 -0.006 0.000 1.056 67 S CB 0.379 63.578 63.200 -0.002 0.000 0.853 67 S HN 0.430 nan 8.310 nan 0.000 0.505 68 K N 1.930 122.338 120.400 0.013 0.000 2.120 68 K HA 0.439 4.760 4.320 0.000 0.000 0.245 68 K C -0.812 175.809 176.600 0.035 0.000 1.024 68 K CA -0.609 55.694 56.287 0.026 0.000 0.906 68 K CB 0.653 33.169 32.500 0.028 0.000 1.051 68 K HN 0.403 nan 8.250 nan 0.000 0.491 69 V N 0.841 120.784 119.914 0.048 0.000 2.588 69 V HA 0.461 4.581 4.120 0.000 0.000 0.304 69 V C -0.707 175.419 176.094 0.054 0.000 1.042 69 V CA -1.020 61.314 62.300 0.056 0.000 0.877 69 V CB 1.564 33.439 31.823 0.087 0.000 0.996 69 V HN 0.879 nan 8.190 nan 0.000 0.425 70 A N 5.801 128.644 122.820 0.039 0.000 2.324 70 A HA 0.937 5.257 4.320 0.000 0.000 0.330 70 A C -1.097 176.525 177.584 0.063 0.000 1.165 70 A CA -0.521 51.541 52.037 0.042 0.000 0.813 70 A CB 0.941 19.936 19.000 -0.009 0.000 1.197 70 A HN 0.636 nan 8.150 nan 0.000 0.484 71 L N 2.228 123.522 121.223 0.118 0.000 2.381 71 L HA 0.695 5.035 4.340 0.000 0.000 0.268 71 L C -0.475 176.530 176.870 0.225 0.000 0.997 71 L CA -0.666 54.285 54.840 0.185 0.000 0.818 71 L CB 1.159 43.375 42.059 0.263 0.000 1.310 71 L HN 0.532 nan 8.230 nan 0.000 0.416 72 V N 1.623 121.625 119.914 0.146 0.000 2.735 72 V HA 0.915 5.035 4.120 0.000 0.000 0.310 72 V C -0.783 175.242 176.094 -0.114 0.000 1.061 72 V CA -0.359 61.941 62.300 0.000 0.000 0.913 72 V CB 2.054 33.833 31.823 -0.074 0.000 1.005 72 V HN 0.952 nan 8.190 nan 0.000 0.428 73 A N 5.192 127.778 122.820 -0.391 0.000 2.335 73 A HA 0.977 5.297 4.320 0.000 0.000 0.304 73 A C -0.393 177.026 177.584 -0.275 0.000 1.118 73 A CA -0.000 51.789 52.037 -0.413 0.000 0.757 73 A CB 1.397 19.871 19.000 -0.878 0.000 1.188 73 A HN 1.861 nan 8.150 nan 0.000 0.460 74 A N 2.009 124.732 122.820 -0.162 0.000 2.386 74 A HA 0.721 5.041 4.320 0.000 0.000 0.311 74 A C -1.070 176.528 177.584 0.024 0.000 1.068 74 A CA -0.451 51.532 52.037 -0.091 0.000 0.743 74 A CB 1.264 20.081 19.000 -0.306 0.000 1.258 74 A HN 0.792 nan 8.150 nan 0.000 0.429 75 D N 1.994 122.465 120.400 0.118 0.000 2.441 75 D HA 0.340 4.980 4.640 0.000 0.000 0.231 75 D C 0.752 177.077 176.300 0.041 0.000 1.073 75 D CA -0.273 53.761 54.000 0.058 0.000 0.850 75 D CB 1.576 42.388 40.800 0.019 0.000 1.062 75 D HN 0.201 nan 8.370 nan 0.000 0.524 76 V N 5.412 125.324 119.914 -0.003 0.000 2.307 76 V HA -0.016 4.105 4.120 0.000 0.000 0.245 76 V C -1.112 174.696 176.094 -0.477 0.000 1.045 76 V CA 1.364 63.542 62.300 -0.204 0.000 1.024 76 V CB -0.638 31.135 31.823 -0.084 0.000 0.651 76 V HN 0.588 nan 8.190 nan 0.000 0.449 77 P HA -0.116 nan 4.420 nan 0.000 0.218 77 P C 1.823 179.020 177.300 -0.171 0.000 1.148 77 P CA 2.207 65.199 63.100 -0.179 0.000 0.822 77 P CB -0.181 31.469 31.700 -0.083 0.000 0.784 78 S N -3.388 112.215 115.700 -0.161 0.000 2.517 78 S HA 0.024 4.495 4.470 0.000 0.000 0.214 78 S C 0.411 174.958 174.600 -0.088 0.000 0.991 78 S CA -0.162 57.989 58.200 -0.083 0.000 0.906 78 S CB -1.140 62.039 63.200 -0.034 0.000 0.789 78 S HN 0.171 nan 8.310 nan 0.000 0.513 79 H N 2.345 121.253 119.070 -0.269 0.000 2.655 79 H HA -0.129 4.427 4.556 0.000 0.000 0.313 79 H C 0.146 175.363 175.328 -0.186 0.000 1.141 79 H CA 0.965 56.638 56.048 -0.625 0.000 1.138 79 H CB -2.291 27.011 29.762 -0.766 0.000 1.446 79 H HN 0.743 nan 8.280 nan 0.000 0.415 80 T N -2.287 112.334 114.554 0.112 0.000 2.925 80 T HA 0.918 5.269 4.350 0.000 0.000 0.285 80 T C 0.231 175.083 174.700 0.253 0.000 1.021 80 T CA -0.310 61.890 62.100 0.166 0.000 1.042 80 T CB 3.019 71.931 68.868 0.075 0.000 1.037 80 T HN 0.732 nan 8.240 nan 0.000 0.481 81 A N 0.725 123.644 122.820 0.166 0.000 2.601 81 A HA 0.811 5.131 4.320 0.000 0.000 0.291 81 A C -1.340 176.250 177.584 0.009 0.000 1.075 81 A CA -0.730 51.338 52.037 0.051 0.000 0.671 81 A CB 1.602 20.600 19.000 -0.003 0.000 1.277 81 A HN 1.574 nan 8.150 nan 0.000 0.417 82 V N 0.542 120.410 119.914 -0.076 0.000 2.971 82 V HA 0.896 5.016 4.120 0.000 0.000 0.309 82 V C -0.736 175.363 176.094 0.008 0.000 1.130 82 V CA -0.553 61.743 62.300 -0.007 0.000 0.964 82 V CB 1.963 33.792 31.823 0.011 0.000 1.029 82 V HN 1.295 nan 8.190 nan 0.000 0.427 83 R N 3.881 124.483 120.500 0.171 0.000 2.750 83 R HA 0.890 5.230 4.340 0.000 0.000 0.281 83 R C -1.540 175.001 176.300 0.402 0.000 0.972 83 R CA -0.283 55.952 56.100 0.225 0.000 0.912 83 R CB 2.270 32.622 30.300 0.087 0.000 1.187 83 R HN 0.954 nan 8.270 nan 0.000 0.464 84 V N 1.354 121.494 119.914 0.377 0.000 3.001 84 V HA 0.698 4.819 4.120 0.000 0.000 0.314 84 V C -1.456 174.806 176.094 0.281 0.000 1.099 84 V CA -1.127 61.382 62.300 0.348 0.000 0.989 84 V CB 1.805 33.747 31.823 0.197 0.000 1.040 84 V HN 0.706 nan 8.190 nan 0.000 0.434 85 L N 3.028 124.443 121.223 0.321 0.000 2.322 85 L HA 0.999 5.339 4.340 0.000 0.000 0.281 85 L C 0.016 176.957 176.870 0.117 0.000 1.014 85 L CA 0.007 54.972 54.840 0.209 0.000 0.815 85 L CB 0.939 43.168 42.059 0.283 0.000 1.247 85 L HN 1.339 nan 8.230 nan 0.000 0.421 86 A N 2.142 125.007 122.820 0.076 0.000 2.556 86 A HA 0.818 5.139 4.320 0.000 0.000 0.294 86 A C -0.615 176.994 177.584 0.043 0.000 1.091 86 A CA -0.124 51.938 52.037 0.042 0.000 0.704 86 A CB 1.497 20.516 19.000 0.032 0.000 1.300 86 A HN 0.745 nan 8.150 nan 0.000 0.406 87 T N -0.641 113.932 114.554 0.031 0.000 2.902 87 T HA 0.751 5.101 4.350 0.000 0.000 0.283 87 T C 0.062 174.788 174.700 0.043 0.000 1.009 87 T CA 0.063 62.181 62.100 0.031 0.000 1.051 87 T CB 1.525 70.404 68.868 0.018 0.000 0.999 87 T HN 1.752 nan 8.240 nan 0.000 0.474 88 A N 1.845 124.689 122.820 0.041 0.000 2.312 88 A HA 0.649 4.969 4.320 0.000 0.000 0.326 88 A C -0.012 177.578 177.584 0.009 0.000 1.172 88 A CA -0.847 51.219 52.037 0.048 0.000 0.821 88 A CB 0.694 19.731 19.000 0.062 0.000 1.166 88 A HN 0.980 nan 8.150 nan 0.000 0.493 89 E N 2.519 122.722 120.200 0.006 0.000 2.235 89 E HA 0.506 4.856 4.350 0.000 0.000 0.252 89 E C -1.721 174.808 176.600 -0.119 0.000 0.886 89 E CA -0.439 55.917 56.400 -0.073 0.000 0.767 89 E CB 1.343 31.029 29.700 -0.023 0.000 1.205 89 E HN 0.378 nan 8.360 nan 0.000 0.421 90 V N 5.055 124.850 119.914 -0.197 0.000 2.427 90 V HA 0.297 4.418 4.120 0.000 0.000 0.286 90 V C -0.257 175.653 176.094 -0.307 0.000 1.034 90 V CA -0.591 61.624 62.300 -0.142 0.000 0.893 90 V CB 1.378 33.164 31.823 -0.061 0.000 0.982 90 V HN 0.675 nan 8.190 nan 0.000 0.452 91 H N 3.899 122.967 119.070 -0.002 0.000 2.708 91 H HA 0.378 4.934 4.556 0.000 0.000 0.320 91 H C 0.243 175.548 175.328 -0.038 0.000 0.991 91 H CA -0.348 55.709 56.048 0.016 0.000 1.243 91 H CB 2.032 31.889 29.762 0.157 0.000 1.446 91 H HN 0.741 nan 8.280 nan 0.000 0.502 92 E N 1.544 121.693 120.200 -0.086 0.000 2.045 92 E HA -0.078 4.273 4.350 0.000 0.000 0.190 92 E C 0.030 176.660 176.600 0.051 0.000 0.968 92 E CA 0.703 56.944 56.400 -0.265 0.000 0.813 92 E CB 0.595 29.883 29.700 -0.687 0.000 0.780 92 E HN 0.407 nan 8.360 nan 0.000 0.455 93 D N 0.873 121.293 120.400 0.035 0.000 2.914 93 D HA 0.023 4.663 4.640 0.000 0.000 0.349 93 D C -1.327 175.010 176.300 0.062 0.000 1.540 93 D CA -0.137 53.905 54.000 0.070 0.000 0.778 93 D CB 0.068 40.909 40.800 0.069 0.000 1.213 93 D HN 0.032 nan 8.370 nan 0.000 0.451 94 D N -1.323 119.130 120.400 0.089 0.000 2.451 94 D HA 0.132 4.772 4.640 0.000 0.000 0.259 94 D C 0.946 177.301 176.300 0.091 0.000 1.201 94 D CA -0.357 53.701 54.000 0.097 0.000 1.028 94 D CB 0.665 41.553 40.800 0.146 0.000 1.095 94 D HN -0.238 nan 8.370 nan 0.000 0.539 95 D N -1.461 118.990 120.400 0.085 0.000 2.178 95 D HA -0.155 4.485 4.640 0.000 0.000 0.202 95 D C 1.515 177.856 176.300 0.069 0.000 0.974 95 D CA 0.884 54.921 54.000 0.061 0.000 0.841 95 D CB -0.436 40.396 40.800 0.053 0.000 0.953 95 D HN 0.456 nan 8.370 nan 0.000 0.478 96 Y N 1.751 122.027 120.300 -0.040 0.000 2.145 96 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 96 Y C 2.283 178.112 175.900 -0.119 0.000 1.145 96 Y CA 1.634 59.662 58.100 -0.120 0.000 1.148 96 Y CB -0.473 37.831 38.460 -0.260 0.000 0.981 96 Y HN -0.049 nan 8.280 nan 0.000 0.507 97 A N 0.566 123.343 122.820 -0.072 0.000 1.883 97 A HA -0.249 4.071 4.320 0.000 0.000 0.217 97 A C 2.240 179.758 177.584 -0.110 0.000 1.186 97 A CA 2.224 54.202 52.037 -0.099 0.000 0.624 97 A CB -0.662 18.385 19.000 0.079 0.000 0.822 97 A HN 0.543 nan 8.150 nan 0.000 0.444 98 K N -0.532 119.838 120.400 -0.051 0.000 2.063 98 K HA -0.188 4.132 4.320 0.000 0.000 0.208 98 K C 2.223 178.774 176.600 -0.082 0.000 1.048 98 K CA 1.720 57.982 56.287 -0.041 0.000 0.928 98 K CB -0.156 32.337 32.500 -0.011 0.000 0.713 98 K HN 0.534 nan 8.250 nan 0.000 0.442 99 K N 1.001 121.326 120.400 -0.125 0.000 2.025 99 K HA -0.120 4.200 4.320 0.000 0.000 0.207 99 K C 1.972 178.461 176.600 -0.185 0.000 1.049 99 K CA 1.099 57.303 56.287 -0.138 0.000 0.933 99 K CB 0.049 32.466 32.500 -0.139 0.000 0.714 99 K HN -0.096 nan 8.250 nan 0.000 0.438 100 V N 1.559 121.283 119.914 -0.316 0.000 2.295 100 V HA -0.235 3.885 4.120 0.000 0.000 0.246 100 V C 2.210 178.221 176.094 -0.139 0.000 1.049 100 V CA 1.637 63.765 62.300 -0.286 0.000 1.024 100 V CB -0.344 31.209 31.823 -0.451 0.000 0.648 100 V HN 0.330 nan 8.190 nan 0.000 0.447 101 L N 0.028 121.187 121.223 -0.106 0.000 2.376 101 L HA 0.004 4.344 4.340 0.000 0.000 0.219 101 L C 2.560 179.414 176.870 -0.027 0.000 1.133 101 L CA 0.905 55.725 54.840 -0.032 0.000 0.816 101 L CB -0.659 41.400 42.059 -0.000 0.000 0.933 101 L HN 0.336 nan 8.230 nan 0.000 0.449 102 A N 0.237 123.029 122.820 -0.046 0.000 2.070 102 A HA -0.161 4.159 4.320 0.000 0.000 0.220 102 A C 2.102 179.665 177.584 -0.034 0.000 1.159 102 A CA 1.229 53.243 52.037 -0.038 0.000 0.656 102 A CB -0.244 18.731 19.000 -0.041 0.000 0.800 102 A HN 0.346 nan 8.150 nan 0.000 0.453 103 K N 0.012 120.392 120.400 -0.034 0.000 2.444 103 K HA 0.043 4.363 4.320 0.000 0.000 0.193 103 K C 0.543 177.140 176.600 -0.005 0.000 1.024 103 K CA 0.791 57.065 56.287 -0.022 0.000 1.077 103 K CB 0.001 32.486 32.500 -0.025 0.000 0.833 103 K HN 0.667 nan 8.250 nan 0.000 0.517 104 T N -2.435 112.120 114.554 0.002 0.000 2.858 104 T HA 0.262 4.612 4.350 0.000 0.000 0.285 104 T C 0.214 174.883 174.700 -0.052 0.000 1.052 104 T CA -0.920 61.201 62.100 0.034 0.000 1.009 104 T CB 1.781 70.733 68.868 0.140 0.000 1.241 104 T HN -0.145 nan 8.240 nan 0.000 0.542 105 E N 0.084 120.175 120.200 -0.181 0.000 2.437 105 E HA 0.220 4.570 4.350 0.000 0.000 0.195 105 E C -0.985 175.191 176.600 -0.708 0.000 1.029 105 E CA -0.013 56.118 56.400 -0.447 0.000 0.948 105 E CB -0.188 29.176 29.700 -0.560 0.000 1.082 105 E HN 0.611 nan 8.360 nan 0.000 0.456 106 F N 1.290 121.220 119.950 -0.033 0.000 2.584 106 F HA 0.264 4.791 4.527 0.000 0.000 0.328 106 F C -1.534 174.240 175.800 -0.044 0.000 1.407 106 F CA -2.051 55.923 58.000 -0.043 0.000 1.145 106 F CB 1.318 40.291 39.000 -0.046 0.000 1.440 106 F HN -0.116 nan 8.300 nan 0.000 0.580 107 P HA -0.115 nan 4.420 nan 0.000 0.222 107 P C 0.550 177.877 177.300 0.046 0.000 1.147 107 P CA 1.290 64.410 63.100 0.033 0.000 0.790 107 P CB 0.418 32.117 31.700 -0.002 0.000 0.780 108 N N -0.437 118.287 118.700 0.039 0.000 2.280 108 N HA 0.131 4.871 4.740 0.000 0.000 0.192 108 N C 0.853 176.313 175.510 -0.084 0.000 1.109 108 N CA -0.008 53.044 53.050 0.003 0.000 0.855 108 N CB 0.019 38.494 38.487 -0.021 0.000 0.974 108 N HN 0.111 nan 8.380 nan 0.000 0.482 109 A N 0.696 123.491 122.820 -0.041 0.000 2.386 109 A HA 0.390 4.710 4.320 0.000 0.000 0.246 109 A C -0.264 177.295 177.584 -0.042 0.000 1.089 109 A CA -0.007 51.935 52.037 -0.157 0.000 0.790 109 A CB 0.043 19.004 19.000 -0.065 0.000 1.042 109 A HN 0.016 nan 8.150 nan 0.000 0.497 110 F N -0.039 119.865 119.950 -0.076 0.000 2.379 110 F HA 0.472 4.999 4.527 0.000 0.000 0.332 110 F C 0.345 176.103 175.800 -0.069 0.000 1.096 110 F CA -1.236 56.732 58.000 -0.054 0.000 1.105 110 F CB 1.198 40.160 39.000 -0.063 0.000 1.189 110 F HN 0.173 nan 8.300 nan 0.000 0.515 111 V N 3.732 123.758 119.914 0.186 0.000 2.350 111 V HA 0.387 4.507 4.120 0.000 0.000 0.276 111 V C -0.343 175.791 176.094 0.066 0.000 1.028 111 V CA -0.721 61.617 62.300 0.064 0.000 0.860 111 V CB 1.298 33.154 31.823 0.054 0.000 0.990 111 V HN 0.490 nan 8.190 nan 0.000 0.453 112 V N 5.124 124.928 119.914 -0.183 0.000 2.347 112 V HA 0.436 4.556 4.120 0.000 0.000 0.280 112 V C -0.037 176.001 176.094 -0.094 0.000 1.021 112 V CA -0.759 61.407 62.300 -0.222 0.000 0.847 112 V CB 1.490 32.926 31.823 -0.644 0.000 0.990 112 V HN 0.845 nan 8.190 nan 0.000 0.444 113 N N 4.113 122.874 118.700 0.102 0.000 2.487 113 N HA 0.705 5.445 4.740 0.000 0.000 0.292 113 N C -0.948 174.638 175.510 0.126 0.000 1.108 113 N CA -0.367 52.769 53.050 0.142 0.000 0.956 113 N CB 1.647 40.254 38.487 0.200 0.000 1.176 113 N HN 0.569 nan 8.380 nan 0.000 0.484 114 L N 1.947 123.252 121.223 0.137 0.000 2.376 114 L HA 0.457 4.797 4.340 0.000 0.000 0.275 114 L C -0.761 176.152 176.870 0.071 0.000 0.987 114 L CA -0.942 53.961 54.840 0.106 0.000 0.828 114 L CB 1.361 43.485 42.059 0.108 0.000 1.249 114 L HN 0.352 nan 8.230 nan 0.000 0.409 115 N N 5.003 123.729 118.700 0.043 0.000 2.439 115 N HA 0.403 5.143 4.740 0.000 0.000 0.249 115 N C -0.283 175.158 175.510 -0.115 0.000 1.003 115 N CA -0.328 52.685 53.050 -0.060 0.000 0.942 115 N CB 1.703 40.206 38.487 0.027 0.000 1.115 115 N HN 0.490 nan 8.380 nan 0.000 0.505 116 I N 1.642 122.084 120.570 -0.214 0.000 2.598 116 I HA -0.071 4.099 4.170 0.000 0.000 0.284 116 I C 1.509 177.565 176.117 -0.102 0.000 1.140 116 I CA 0.457 61.678 61.300 -0.132 0.000 1.420 116 I CB 0.744 38.652 38.000 -0.153 0.000 1.387 116 I HN 0.453 nan 8.210 nan 0.000 0.553 117 E N 3.528 123.705 120.200 -0.038 0.000 2.201 117 E HA 0.041 4.391 4.350 0.000 0.000 0.193 117 E C 0.070 176.643 176.600 -0.044 0.000 0.957 117 E CA 0.450 56.834 56.400 -0.027 0.000 0.858 117 E CB 0.532 30.239 29.700 0.012 0.000 0.816 117 E HN 0.499 nan 8.360 nan 0.000 0.475 118 E N -0.127 120.053 120.200 -0.034 0.000 2.366 118 E HA 0.297 4.647 4.350 0.000 0.000 0.278 118 E C -1.786 174.707 176.600 -0.177 0.000 0.923 118 E CA -0.623 55.673 56.400 -0.174 0.000 0.761 118 E CB 2.123 31.672 29.700 -0.252 0.000 1.231 118 E HN -0.177 nan 8.360 nan 0.000 0.443 119 V N 3.480 123.192 119.914 -0.337 0.000 2.628 119 V HA 0.650 4.770 4.120 0.000 0.000 0.306 119 V C -0.826 175.012 176.094 -0.427 0.000 1.045 119 V CA -0.649 61.551 62.300 -0.167 0.000 0.905 119 V CB 1.100 32.897 31.823 -0.044 0.000 0.997 119 V HN 0.549 nan 8.190 nan 0.000 0.436 120 F N 2.035 122.016 119.950 0.052 0.000 2.540 120 F HA 0.920 5.447 4.527 0.000 0.000 0.317 120 F C 0.316 176.140 175.800 0.040 0.000 1.104 120 F CA -0.417 57.607 58.000 0.039 0.000 0.913 120 F CB 2.134 41.152 39.000 0.031 0.000 1.170 120 F HN 0.720 nan 8.300 nan 0.000 0.450 121 A N 0.000 122.933 122.820 0.188 0.000 2.254 121 A HA 0.000 4.320 4.320 0.000 0.000 0.244 121 A CA 0.000 52.116 52.037 0.131 0.000 0.836 121 A CB 0.000 19.057 19.000 0.095 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486