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 3fl0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNLMM XXRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 0.659 120.866 120.200 0.011 0.000 2.561 2 E HA 0.392 4.742 4.350 0.000 0.000 0.254 2 E C -0.373 176.240 176.600 0.022 0.000 1.213 2 E CA -0.650 55.760 56.400 0.016 0.000 0.995 2 E CB 0.647 30.357 29.700 0.018 0.000 1.233 2 E HN 0.600 nan 8.360 nan 0.000 0.556 3 T N -3.430 111.139 114.554 0.026 0.000 2.828 3 T HA 0.389 4.740 4.350 0.000 0.000 0.290 3 T C 1.239 175.965 174.700 0.043 0.000 1.019 3 T CA -0.130 61.987 62.100 0.029 0.000 1.031 3 T CB 1.169 70.053 68.868 0.026 0.000 1.001 3 T HN 0.593 nan 8.240 nan 0.000 0.531 4 A N 1.128 123.975 122.820 0.045 0.000 1.972 4 A HA 0.169 4.489 4.320 0.000 0.000 0.219 4 A C 2.600 180.242 177.584 0.097 0.000 1.169 4 A CA 1.732 53.809 52.037 0.066 0.000 0.635 4 A CB -1.478 17.552 19.000 0.050 0.000 0.810 4 A HN 1.211 nan 8.150 nan 0.000 0.446 5 A N -0.180 122.683 122.820 0.071 0.000 1.898 5 A HA 0.216 4.536 4.320 0.000 0.000 0.216 5 A C 2.493 180.161 177.584 0.141 0.000 1.181 5 A CA 1.884 53.974 52.037 0.088 0.000 0.620 5 A CB -0.955 18.068 19.000 0.039 0.000 0.819 5 A HN 1.013 nan 8.150 nan 0.000 0.442 6 A N -0.153 122.722 122.820 0.093 0.000 1.930 6 A HA -0.148 4.172 4.320 0.000 0.000 0.217 6 A C 2.129 179.763 177.584 0.082 0.000 1.175 6 A CA 1.918 54.002 52.037 0.079 0.000 0.627 6 A CB -0.442 18.585 19.000 0.045 0.000 0.815 6 A HN 0.551 nan 8.150 nan 0.000 0.443 7 K N -1.393 119.058 120.400 0.085 0.000 2.097 7 K HA -0.172 4.148 4.320 0.000 0.000 0.206 7 K C 1.787 178.437 176.600 0.084 0.000 1.049 7 K CA 1.630 57.954 56.287 0.061 0.000 0.933 7 K CB -0.331 32.208 32.500 0.064 0.000 0.717 7 K HN 0.423 nan 8.250 nan 0.000 0.442 8 F N 2.190 122.176 119.950 0.060 0.000 2.134 8 F HA -0.150 4.378 4.527 0.001 0.000 0.299 8 F C 1.818 177.677 175.800 0.098 0.000 1.097 8 F CA 1.709 59.797 58.000 0.148 0.000 1.264 8 F CB -0.030 39.046 39.000 0.127 0.000 1.001 8 F HN 0.122 nan 8.300 nan 0.000 0.479 9 E N 0.009 120.318 120.200 0.182 0.000 2.051 9 E HA -0.272 4.078 4.350 0.000 0.000 0.192 9 E C 2.350 178.905 176.600 -0.074 0.000 0.991 9 E CA 1.337 57.778 56.400 0.068 0.000 0.799 9 E CB -0.321 29.448 29.700 0.114 0.000 0.748 9 E HN 0.383 nan 8.360 nan 0.000 0.449 10 R N 0.877 121.336 120.500 -0.069 0.000 2.096 10 R HA -0.172 4.168 4.340 0.000 0.000 0.235 10 R C 2.132 178.303 176.300 -0.215 0.000 1.127 10 R CA 1.546 57.582 56.100 -0.108 0.000 0.968 10 R CB 0.072 30.329 30.300 -0.072 0.000 0.861 10 R HN 0.219 nan 8.270 nan 0.000 0.440 11 Q N -1.501 118.087 119.800 -0.354 0.000 2.212 11 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 11 Q C 0.999 176.478 176.000 -0.869 0.000 0.950 11 Q CA 0.855 56.274 55.803 -0.641 0.000 0.863 11 Q CB 0.414 28.615 28.738 -0.895 0.000 0.944 11 Q HN 0.598 nan 8.270 nan 0.000 0.465 12 H N -2.003 116.823 119.070 -0.407 0.000 3.241 12 H HA 0.245 4.801 4.556 -0.000 0.000 0.260 12 H C 0.107 175.242 175.328 -0.323 0.000 1.084 12 H CA -0.013 55.761 56.048 -0.456 0.000 1.203 12 H CB 0.896 30.141 29.762 -0.862 0.000 1.524 12 H HN 0.089 nan 8.280 nan 0.000 0.521 13 M N 1.655 121.150 119.600 -0.174 0.000 2.113 13 M HA 0.183 4.663 4.480 0.000 0.000 0.352 13 M C -0.400 175.876 176.300 -0.039 0.000 1.170 13 M CA -0.146 55.123 55.300 -0.052 0.000 1.053 13 M CB 1.270 33.879 32.600 0.014 0.000 1.601 13 M HN -0.005 nan 8.290 nan 0.000 0.459 14 D N 1.973 122.362 120.400 -0.019 0.000 2.735 14 D HA 0.199 4.839 4.640 0.000 0.000 0.291 14 D C -0.833 175.464 176.300 -0.004 0.000 1.205 14 D CA -0.044 53.945 54.000 -0.018 0.000 0.777 14 D CB 0.694 41.479 40.800 -0.026 0.000 1.234 14 D HN 0.357 nan 8.370 nan 0.000 0.520 15 S N 0.917 116.621 115.700 0.006 0.000 2.575 15 S HA 0.115 4.585 4.470 0.000 0.000 0.295 15 S C 0.423 175.026 174.600 0.005 0.000 1.267 15 S CA -0.144 58.063 58.200 0.012 0.000 1.074 15 S CB 0.365 63.576 63.200 0.019 0.000 0.829 15 S HN 0.400 nan 8.310 nan 0.000 0.497 16 S N 3.104 118.806 115.700 0.005 0.000 2.572 16 S HA 0.275 4.745 4.470 0.000 0.000 0.279 16 S C 0.965 175.568 174.600 0.004 0.000 1.341 16 S CA -0.893 57.308 58.200 0.002 0.000 1.043 16 S CB 0.380 63.581 63.200 0.002 0.000 0.887 16 S HN 0.834 nan 8.310 nan 0.000 0.516 17 T N -0.835 113.720 114.554 0.003 0.000 2.816 17 T HA 0.272 4.622 4.350 0.000 0.000 0.282 17 T C 1.591 176.295 174.700 0.006 0.000 0.993 17 T CA -0.289 61.813 62.100 0.004 0.000 0.994 17 T CB 0.639 69.509 68.868 0.002 0.000 1.025 17 T HN 0.590 nan 8.240 nan 0.000 0.529 18 S N 0.801 116.505 115.700 0.007 0.000 2.368 18 S HA -0.115 4.355 4.470 0.000 0.000 0.225 18 S C 2.403 177.010 174.600 0.010 0.000 1.030 18 S CA 0.734 58.940 58.200 0.009 0.000 0.999 18 S CB -1.284 61.921 63.200 0.009 0.000 0.844 18 S HN 1.029 nan 8.310 nan 0.000 0.459 19 A N 1.834 124.659 122.820 0.007 0.000 1.972 19 A HA 0.391 4.712 4.320 0.000 0.000 0.219 19 A C 2.285 179.873 177.584 0.007 0.000 1.169 19 A CA 1.466 53.507 52.037 0.006 0.000 0.635 19 A CB -1.095 17.906 19.000 0.002 0.000 0.810 19 A HN 0.891 nan 8.150 nan 0.000 0.446 20 A N 0.260 123.083 122.820 0.006 0.000 2.278 20 A HA 0.390 4.710 4.320 0.000 0.000 0.212 20 A C 1.229 178.820 177.584 0.012 0.000 1.213 20 A CA 0.565 52.605 52.037 0.006 0.000 0.840 20 A CB -0.723 18.277 19.000 0.001 0.000 0.866 20 A HN 0.625 nan 8.150 nan 0.000 0.489 21 S N 0.080 115.789 115.700 0.015 0.000 2.585 21 S HA 0.231 4.701 4.470 0.000 0.000 0.273 21 S C 1.147 175.765 174.600 0.030 0.000 1.339 21 S CA 0.114 58.324 58.200 0.017 0.000 1.028 21 S CB 1.106 64.316 63.200 0.017 0.000 0.906 21 S HN 0.677 nan 8.310 nan 0.000 0.528 22 S N 0.740 116.451 115.700 0.019 0.000 2.507 22 S HA -0.116 4.354 4.470 0.000 0.000 0.235 22 S C 1.802 176.440 174.600 0.064 0.000 0.988 22 S CA 0.569 58.785 58.200 0.028 0.000 0.944 22 S CB -1.012 62.162 63.200 -0.044 0.000 0.762 22 S HN 0.983 nan 8.310 nan 0.000 0.526 23 S N 2.734 118.465 115.700 0.052 0.000 2.442 23 S HA -0.046 4.425 4.470 0.000 0.000 0.236 23 S C 1.367 176.021 174.600 0.091 0.000 1.007 23 S CA 0.773 59.012 58.200 0.065 0.000 0.965 23 S CB -0.543 62.685 63.200 0.046 0.000 0.773 23 S HN 0.587 nan 8.310 nan 0.000 0.504 24 N N 0.036 118.788 118.700 0.087 0.000 2.280 24 N HA 0.112 4.852 4.740 0.000 0.000 0.192 24 N C 0.930 176.492 175.510 0.087 0.000 1.109 24 N CA 0.226 53.323 53.050 0.078 0.000 0.855 24 N CB -0.329 38.184 38.487 0.043 0.000 0.974 24 N HN 0.584 nan 8.380 nan 0.000 0.482 25 Y N 1.658 121.943 120.300 -0.025 0.000 2.081 25 Y HA -0.330 4.220 4.550 -0.000 0.000 0.280 25 Y C 2.328 178.176 175.900 -0.088 0.000 1.163 25 Y CA 1.702 59.761 58.100 -0.069 0.000 1.135 25 Y CB -0.435 37.982 38.460 -0.071 0.000 0.970 25 Y HN 0.028 nan 8.280 nan 0.000 0.498 26 c N 0.802 119.484 118.600 0.136 0.000 2.429 26 c HA -0.183 4.388 4.570 0.000 0.000 0.277 26 c C 2.515 176.548 174.090 -0.094 0.000 1.262 26 c CA 1.280 57.606 56.329 -0.004 0.000 1.733 26 c CB -1.439 41.164 42.510 0.155 0.000 2.010 26 c HN 0.638 nan 8.230 nan 0.000 0.483 27 N N 0.953 119.679 118.700 0.044 0.000 2.104 27 N HA -0.118 4.622 4.740 0.000 0.000 0.190 27 N C 1.488 176.978 175.510 -0.034 0.000 1.024 27 N CA 1.127 54.229 53.050 0.087 0.000 0.853 27 N CB -0.624 37.925 38.487 0.103 0.000 1.008 27 N HN 0.452 nan 8.380 nan 0.000 0.424 28 L N 0.542 121.693 121.223 -0.120 0.000 1.988 28 L HA -0.029 4.311 4.340 0.000 0.000 0.207 28 L C 2.067 178.775 176.870 -0.272 0.000 1.071 28 L CA 1.520 56.252 54.840 -0.180 0.000 0.744 28 L CB -0.551 41.379 42.059 -0.216 0.000 0.893 28 L HN 0.037 nan 8.230 nan 0.000 0.433 29 M N -0.750 118.555 119.600 -0.491 0.000 2.117 29 M HA -0.118 4.362 4.480 0.000 0.000 0.262 29 M C 1.347 177.495 176.300 -0.253 0.000 1.065 29 M CA 1.066 56.005 55.300 -0.603 0.000 1.114 29 M CB -1.045 30.740 32.600 -1.357 0.000 1.361 29 M HN 0.241 nan 8.290 nan 0.000 0.408 34 N N 0.749 119.465 118.700 0.027 0.000 2.758 34 N HA -0.165 4.575 4.740 0.000 0.000 0.248 34 N C 0.210 175.746 175.510 0.042 0.000 1.076 34 N CA 0.850 53.921 53.050 0.034 0.000 0.696 34 N CB -1.446 37.059 38.487 0.029 0.000 0.979 34 N HN 0.353 nan 8.380 nan 0.000 0.550 35 L N -1.000 120.250 121.223 0.045 0.000 2.700 35 L HA 0.191 4.531 4.340 0.000 0.000 0.234 35 L C 1.278 178.205 176.870 0.095 0.000 1.156 35 L CA 0.910 55.777 54.840 0.045 0.000 0.946 35 L CB 0.024 42.088 42.059 0.009 0.000 1.216 35 L HN 0.350 nan 8.230 nan 0.000 0.493 36 T N -6.142 108.487 114.554 0.125 0.000 3.275 36 T HA 0.126 4.477 4.350 0.000 0.000 0.298 36 T C 1.212 176.066 174.700 0.255 0.000 0.988 36 T CA -0.383 61.843 62.100 0.210 0.000 0.936 36 T CB 0.554 69.553 68.868 0.220 0.000 1.159 36 T HN -0.145 nan 8.240 nan 0.000 0.519 37 K N 2.234 122.736 120.400 0.171 0.000 2.021 37 K HA 0.046 4.367 4.320 0.000 0.000 0.205 37 K C 1.386 178.121 176.600 0.225 0.000 1.047 37 K CA 1.613 58.008 56.287 0.181 0.000 0.943 37 K CB -0.236 32.322 32.500 0.098 0.000 0.725 37 K HN 0.219 nan 8.250 nan 0.000 0.439 38 D N -0.077 120.359 120.400 0.060 0.000 2.301 38 D HA 0.039 4.679 4.640 0.000 0.000 0.206 38 D C 0.274 176.229 176.300 -0.575 0.000 0.979 38 D CA 0.483 54.415 54.000 -0.114 0.000 0.874 38 D CB 0.385 41.134 40.800 -0.084 0.000 0.968 38 D HN 0.352 nan 8.370 nan 0.000 0.510 39 R N -1.550 118.682 120.500 -0.447 0.000 2.752 39 R HA 0.414 4.754 4.340 0.000 0.000 0.277 39 R C -1.498 174.792 176.300 -0.018 0.000 1.024 39 R CA -0.785 54.966 56.100 -0.583 0.000 0.866 39 R CB 0.301 30.390 30.300 -0.352 0.000 1.278 39 R HN -0.167 nan 8.270 nan 0.000 0.473 40 c N 1.650 120.313 118.600 0.105 0.000 2.464 40 c HA 0.292 4.862 4.570 0.000 0.000 0.370 40 c C 0.480 174.670 174.090 0.166 0.000 1.267 40 c CA -0.323 56.131 56.329 0.209 0.000 1.781 40 c CB -0.207 42.390 42.510 0.144 0.000 2.431 40 c HN 0.702 nan 8.230 nan 0.000 0.556 41 K N 5.225 125.751 120.400 0.209 0.000 2.447 41 K HA 0.068 4.388 4.320 0.000 0.000 0.281 41 K C -1.353 175.380 176.600 0.222 0.000 1.031 41 K CA -0.714 55.662 56.287 0.148 0.000 1.019 41 K CB 0.761 33.316 32.500 0.091 0.000 0.918 41 K HN 0.358 nan 8.250 nan 0.000 0.476 42 P HA -0.139 nan 4.420 nan 0.000 0.215 42 P C -0.438 176.972 177.300 0.183 0.000 1.153 42 P CA 0.756 63.935 63.100 0.131 0.000 0.853 42 P CB 0.250 31.991 31.700 0.068 0.000 0.788 43 V N -0.804 119.187 119.914 0.129 0.000 2.733 43 V HA 0.481 4.602 4.120 0.000 0.000 0.306 43 V C -0.820 175.272 176.094 -0.004 0.000 1.084 43 V CA -0.633 61.720 62.300 0.088 0.000 0.905 43 V CB 1.925 33.784 31.823 0.060 0.000 1.010 43 V HN -0.015 nan 8.190 nan 0.000 0.424 44 N N 1.364 120.011 118.700 -0.088 0.000 2.406 44 N HA 0.607 5.347 4.740 0.000 0.000 0.283 44 N C -1.126 174.123 175.510 -0.435 0.000 1.074 44 N CA -0.254 52.625 53.050 -0.284 0.000 0.916 44 N CB 2.336 40.620 38.487 -0.337 0.000 1.639 44 N HN 0.642 nan 8.380 nan 0.000 0.485 45 T N 2.499 116.632 114.554 -0.702 0.000 2.859 45 T HA 0.512 4.863 4.350 0.000 0.000 0.281 45 T C -0.955 173.166 174.700 -0.965 0.000 1.005 45 T CA -0.132 61.493 62.100 -0.792 0.000 1.025 45 T CB 0.333 68.466 68.868 -1.225 0.000 0.977 45 T HN 0.247 nan 8.240 nan 0.000 0.458 46 F N 1.452 121.183 119.950 -0.364 0.000 2.443 46 F HA 0.598 5.125 4.527 0.000 0.000 0.335 46 F C -0.001 175.491 175.800 -0.513 0.000 1.104 46 F CA -0.944 56.868 58.000 -0.313 0.000 1.013 46 F CB 1.517 40.487 39.000 -0.049 0.000 1.136 46 F HN 0.171 nan 8.300 nan 0.000 0.470 47 V N 3.398 123.145 119.914 -0.277 0.000 2.459 47 V HA 0.250 4.371 4.120 0.000 0.000 0.295 47 V C 0.107 176.007 176.094 -0.324 0.000 1.029 47 V CA -0.728 61.397 62.300 -0.292 0.000 0.874 47 V CB 1.440 33.225 31.823 -0.064 0.000 0.985 47 V HN 0.724 nan 8.190 nan 0.000 0.438 48 H N 1.801 120.900 119.070 0.049 0.000 2.505 48 H HA 0.346 4.902 4.556 -0.000 0.000 0.289 48 H C 0.367 175.709 175.328 0.023 0.000 1.052 48 H CA -0.214 55.853 56.048 0.031 0.000 1.156 48 H CB 0.514 30.271 29.762 -0.008 0.000 1.507 48 H HN 0.585 nan 8.280 nan 0.000 0.548 49 E N 1.182 121.430 120.200 0.079 0.000 2.292 49 E HA 0.171 4.521 4.350 0.000 0.000 0.258 49 E C 0.574 177.205 176.600 0.051 0.000 1.115 49 E CA -0.454 55.981 56.400 0.059 0.000 0.929 49 E CB 1.181 30.902 29.700 0.037 0.000 1.161 49 E HN 0.215 nan 8.360 nan 0.000 0.453 50 S N 0.071 115.795 115.700 0.039 0.000 2.579 50 S HA -0.012 4.459 4.470 0.000 0.000 0.275 50 S C 1.184 175.801 174.600 0.027 0.000 1.345 50 S CA -0.574 57.646 58.200 0.033 0.000 1.031 50 S CB 0.560 63.775 63.200 0.026 0.000 0.892 50 S HN 0.510 nan 8.310 nan 0.000 0.529 51 L N 2.407 123.645 121.223 0.026 0.000 2.042 51 L HA -0.013 4.327 4.340 0.000 0.000 0.210 51 L C 2.575 179.451 176.870 0.010 0.000 1.076 51 L CA 2.416 57.267 54.840 0.019 0.000 0.749 51 L CB -1.546 40.524 42.059 0.018 0.000 0.893 51 L HN 0.952 nan 8.230 nan 0.000 0.432 52 A N -0.694 122.132 122.820 0.011 0.000 1.892 52 A HA -0.264 4.056 4.320 0.000 0.000 0.218 52 A C 2.037 179.623 177.584 0.003 0.000 1.188 52 A CA 2.103 54.144 52.037 0.006 0.000 0.631 52 A CB -0.958 18.048 19.000 0.010 0.000 0.822 52 A HN 0.547 nan 8.150 nan 0.000 0.447 53 D N -0.580 119.826 120.400 0.009 0.000 2.144 53 D HA -0.074 4.567 4.640 0.000 0.000 0.200 53 D C 2.038 178.337 176.300 -0.002 0.000 0.978 53 D CA 1.305 55.310 54.000 0.008 0.000 0.833 53 D CB -0.273 40.537 40.800 0.016 0.000 0.961 53 D HN 0.238 nan 8.370 nan 0.000 0.470 54 V N 0.603 120.517 119.914 0.001 0.000 2.379 54 V HA -0.200 3.920 4.120 0.000 0.000 0.245 54 V C 2.417 178.493 176.094 -0.030 0.000 1.044 54 V CA 1.336 63.633 62.300 -0.005 0.000 1.036 54 V CB -0.469 31.361 31.823 0.013 0.000 0.664 54 V HN 0.153 nan 8.190 nan 0.000 0.453 55 Q N 0.041 119.823 119.800 -0.029 0.000 2.135 55 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 55 Q C 2.326 178.285 176.000 -0.068 0.000 0.981 55 Q CA 1.746 57.520 55.803 -0.050 0.000 0.856 55 Q CB -0.415 28.304 28.738 -0.031 0.000 0.902 55 Q HN 0.674 nan 8.270 nan 0.000 0.425 56 A N 0.135 122.926 122.820 -0.048 0.000 2.125 56 A HA -0.103 4.218 4.320 0.000 0.000 0.219 56 A C 2.169 179.694 177.584 -0.098 0.000 1.156 56 A CA 0.868 52.873 52.037 -0.053 0.000 0.671 56 A CB -0.372 18.617 19.000 -0.019 0.000 0.794 56 A HN 0.219 nan 8.150 nan 0.000 0.459 57 V N -0.925 118.925 119.914 -0.108 0.000 2.594 57 V HA -0.301 3.819 4.120 0.000 0.000 0.253 57 V C 2.345 178.302 176.094 -0.228 0.000 1.069 57 V CA 1.779 63.993 62.300 -0.143 0.000 1.082 57 V CB -1.124 30.642 31.823 -0.094 0.000 0.680 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N 0.868 119.292 118.600 -0.293 0.000 2.413 58 c HA -0.062 4.508 4.570 0.000 0.000 0.292 58 c C 2.295 175.964 174.090 -0.701 0.000 1.435 58 c CA 1.201 57.169 56.329 -0.602 0.000 1.791 58 c CB -1.595 40.675 42.510 -0.399 0.000 1.784 58 c HN 0.728 nan 8.230 nan 0.000 0.548 59 S N -1.657 113.838 115.700 -0.342 0.000 2.741 59 S HA 0.287 4.757 4.470 0.000 0.000 0.247 59 S C 0.171 174.705 174.600 -0.110 0.000 1.050 59 S CA -0.469 57.616 58.200 -0.193 0.000 1.025 59 S CB 0.024 63.178 63.200 -0.077 0.000 0.897 59 S HN 0.697 nan 8.310 nan 0.000 0.508 60 Q N 1.076 120.750 119.800 -0.210 0.000 3.078 60 Q HA 0.438 4.779 4.340 0.000 0.000 0.209 60 Q C -0.548 175.316 176.000 -0.228 0.000 1.169 60 Q CA -0.790 54.703 55.803 -0.516 0.000 0.335 60 Q CB 0.120 28.287 28.738 -0.953 0.000 5.772 60 Q HN 0.184 nan 8.270 nan 0.000 0.311 61 K N 2.150 122.363 120.400 -0.313 0.000 2.273 61 K HA 0.091 4.411 4.320 0.000 0.000 0.287 61 K C -0.681 175.949 176.600 0.049 0.000 1.089 61 K CA 0.160 56.459 56.287 0.020 0.000 0.909 61 K CB -0.210 32.326 32.500 0.061 0.000 1.123 61 K HN 0.368 nan 8.250 nan 0.000 0.473 62 N N 3.588 122.321 118.700 0.055 0.000 2.447 62 N HA 0.132 4.872 4.740 0.000 0.000 0.263 62 N C -0.732 174.661 175.510 -0.195 0.000 1.226 62 N CA -0.043 52.863 53.050 -0.241 0.000 0.906 62 N CB 0.472 38.875 38.487 -0.140 0.000 1.060 62 N HN 0.382 nan 8.380 nan 0.000 0.468 63 V N 0.255 120.006 119.914 -0.272 0.000 3.147 63 V HA 0.738 4.859 4.120 0.000 0.000 0.306 63 V C -0.194 175.797 176.094 -0.172 0.000 1.209 63 V CA -1.258 60.942 62.300 -0.166 0.000 1.023 63 V CB 0.981 32.730 31.823 -0.124 0.000 1.059 63 V HN 0.713 nan 8.190 nan 0.000 0.435 64 A N 1.309 124.062 122.820 -0.112 0.000 2.511 64 A HA 0.502 4.822 4.320 0.000 0.000 0.242 64 A C 0.488 178.022 177.584 -0.084 0.000 1.069 64 A CA 0.101 52.084 52.037 -0.090 0.000 0.763 64 A CB -0.341 18.623 19.000 -0.060 0.000 1.001 64 A HN 1.244 nan 8.150 nan 0.000 0.498 65 c N 1.995 120.552 118.600 -0.071 0.000 2.520 65 c HA 0.221 4.791 4.570 0.000 0.000 0.376 65 c C 2.055 176.130 174.090 -0.024 0.000 1.268 65 c CA -0.549 55.755 56.329 -0.041 0.000 2.414 65 c CB 0.523 43.019 42.510 -0.023 0.000 2.521 65 c HN 1.051 nan 8.230 nan 0.000 0.618 66 K N 1.707 122.107 120.400 -0.000 0.000 2.113 66 K HA -0.182 4.138 4.320 0.000 0.000 0.208 66 K C 1.550 178.148 176.600 -0.002 0.000 1.047 66 K CA 1.998 58.288 56.287 0.005 0.000 0.928 66 K CB -0.184 32.334 32.500 0.030 0.000 0.716 66 K HN 0.783 nan 8.250 nan 0.000 0.446 67 N N -0.384 118.311 118.700 -0.008 0.000 2.521 67 N HA -0.037 4.704 4.740 0.000 0.000 0.188 67 N C 0.982 176.475 175.510 -0.028 0.000 1.146 67 N CA 1.194 54.230 53.050 -0.024 0.000 0.893 67 N CB 0.532 38.990 38.487 -0.048 0.000 0.975 67 N HN 0.294 nan 8.380 nan 0.000 0.451 68 G N -0.951 107.833 108.800 -0.027 0.000 2.234 68 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 68 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 68 G C -0.086 174.795 174.900 -0.032 0.000 0.997 68 G CA 0.125 45.208 45.100 -0.028 0.000 0.623 68 G HN 0.494 nan 8.290 nan 0.000 0.514 69 Q N 0.065 119.843 119.800 -0.036 0.000 2.471 69 Q HA 0.507 4.847 4.340 0.000 0.000 0.223 69 Q C 1.302 177.274 176.000 -0.046 0.000 1.045 69 Q CA 0.752 56.534 55.803 -0.034 0.000 0.956 69 Q CB 0.528 29.245 28.738 -0.034 0.000 1.249 69 Q HN 0.510 nan 8.270 nan 0.000 0.549 70 T N -2.747 111.781 114.554 -0.044 0.000 3.252 70 T HA 0.075 4.426 4.350 0.000 0.000 0.286 70 T C 0.229 174.864 174.700 -0.108 0.000 1.013 70 T CA -0.522 61.530 62.100 -0.079 0.000 0.914 70 T CB -0.167 68.665 68.868 -0.061 0.000 1.131 70 T HN 0.601 nan 8.240 nan 0.000 0.529 71 N N 0.687 119.357 118.700 -0.050 0.000 2.378 71 N HA 0.155 4.895 4.740 0.000 0.000 0.243 71 N C -0.318 175.145 175.510 -0.077 0.000 1.137 71 N CA -0.409 52.660 53.050 0.032 0.000 0.862 71 N CB -0.741 37.846 38.487 0.167 0.000 1.116 71 N HN 0.311 nan 8.380 nan 0.000 0.499 72 c N 0.436 118.859 118.600 -0.296 0.000 2.358 72 c HA 0.612 5.183 4.570 0.000 0.000 0.354 72 c C -0.677 173.028 174.090 -0.642 0.000 1.183 72 c CA -0.358 55.808 56.329 -0.273 0.000 2.150 72 c CB -0.192 42.223 42.510 -0.159 0.000 2.361 72 c HN 0.440 nan 8.230 nan 0.000 0.535 73 Y N 0.460 120.707 120.300 -0.088 0.000 2.479 73 Y HA 0.425 4.975 4.550 0.001 0.000 0.338 73 Y C -0.132 175.685 175.900 -0.138 0.000 1.055 73 Y CA -0.478 57.562 58.100 -0.100 0.000 1.023 73 Y CB 1.135 39.535 38.460 -0.099 0.000 1.287 73 Y HN 0.607 nan 8.280 nan 0.000 0.447 74 Q N 2.152 121.944 119.800 -0.014 0.000 2.256 74 Q HA 0.518 4.858 4.340 0.000 0.000 0.257 74 Q C -0.466 175.496 176.000 -0.064 0.000 0.936 74 Q CA -0.789 54.990 55.803 -0.039 0.000 0.903 74 Q CB 1.357 30.076 28.738 -0.032 0.000 1.263 74 Q HN 0.831 nan 8.270 nan 0.000 0.440 75 S N 2.783 118.470 115.700 -0.021 0.000 2.572 75 S HA 0.032 4.502 4.470 0.000 0.000 0.279 75 S C 0.498 175.157 174.600 0.098 0.000 1.341 75 S CA -0.361 57.816 58.200 -0.037 0.000 1.043 75 S CB 0.313 63.519 63.200 0.009 0.000 0.887 75 S HN 0.648 nan 8.310 nan 0.000 0.516 76 Y N 1.702 122.084 120.300 0.137 0.000 2.293 76 Y HA 0.071 4.621 4.550 -0.000 0.000 0.291 76 Y C 1.453 177.488 175.900 0.224 0.000 1.137 76 Y CA 0.336 58.529 58.100 0.155 0.000 1.202 76 Y CB -0.488 38.025 38.460 0.089 0.000 0.990 76 Y HN 0.602 nan 8.280 nan 0.000 0.537 77 S N -1.255 114.573 115.700 0.213 0.000 2.638 77 S HA 0.413 4.883 4.470 0.000 0.000 0.302 77 S C -0.041 174.281 174.600 -0.463 0.000 1.096 77 S CA -0.788 57.373 58.200 -0.065 0.000 0.953 77 S CB 1.620 64.824 63.200 0.007 0.000 1.107 77 S HN 0.217 nan 8.310 nan 0.000 0.503 78 T N -0.037 114.133 114.554 -0.640 0.000 2.856 78 T HA 0.542 4.892 4.350 0.000 0.000 0.306 78 T C -0.135 174.455 174.700 -0.184 0.000 1.062 78 T CA -0.292 61.512 62.100 -0.493 0.000 1.083 78 T CB -0.042 68.656 68.868 -0.284 0.000 0.984 78 T HN 0.475 nan 8.240 nan 0.000 0.542 79 M N 1.365 120.907 119.600 -0.096 0.000 2.644 79 M HA 0.380 4.860 4.480 0.000 0.000 0.304 79 M C 0.041 176.347 176.300 0.011 0.000 1.215 79 M CA -0.906 54.380 55.300 -0.023 0.000 0.871 79 M CB 2.613 35.215 32.600 0.004 0.000 1.740 79 M HN 0.748 nan 8.290 nan 0.000 0.464 80 S N 3.079 118.804 115.700 0.041 0.000 2.474 80 S HA 0.617 5.087 4.470 0.000 0.000 0.276 80 S C -0.634 174.033 174.600 0.112 0.000 1.227 80 S CA -0.625 57.631 58.200 0.093 0.000 1.050 80 S CB -0.294 62.979 63.200 0.121 0.000 0.939 80 S HN 0.547 nan 8.310 nan 0.000 0.490 81 I N 1.667 122.294 120.570 0.095 0.000 3.239 81 I HA 0.733 4.904 4.170 0.000 0.000 0.314 81 I C -0.923 175.239 176.117 0.075 0.000 1.126 81 I CA -0.883 60.395 61.300 -0.038 0.000 0.973 81 I CB 2.388 40.361 38.000 -0.044 0.000 1.252 81 I HN 0.317 nan 8.210 nan 0.000 0.463 82 T N 1.342 115.916 114.554 0.033 0.000 2.881 82 T HA 0.258 4.609 4.350 0.000 0.000 0.291 82 T C -1.168 173.581 174.700 0.081 0.000 0.990 82 T CA -0.343 61.824 62.100 0.111 0.000 0.976 82 T CB 1.153 70.113 68.868 0.154 0.000 0.970 82 T HN 0.672 nan 8.240 nan 0.000 0.438 83 D N 2.046 122.481 120.400 0.058 0.000 2.225 83 D HA 0.305 4.946 4.640 0.000 0.000 0.248 83 D C -0.687 175.677 176.300 0.107 0.000 1.096 83 D CA -0.311 53.709 54.000 0.032 0.000 0.863 83 D CB 0.988 41.811 40.800 0.038 0.000 1.156 83 D HN 0.476 nan 8.370 nan 0.000 0.450 84 c N 4.518 123.177 118.600 0.098 0.000 2.319 84 c HA 0.567 5.138 4.570 0.000 0.000 0.323 84 c C 0.270 174.502 174.090 0.236 0.000 1.277 84 c CA -0.722 55.706 56.329 0.164 0.000 1.517 84 c CB 0.372 42.907 42.510 0.041 0.000 2.206 84 c HN 0.587 nan 8.230 nan 0.000 0.486 85 R N 1.563 122.264 120.500 0.335 0.000 2.621 85 R HA 0.350 4.690 4.340 0.000 0.000 0.284 85 R C -0.568 175.862 176.300 0.216 0.000 0.998 85 R CA -0.476 55.783 56.100 0.265 0.000 0.895 85 R CB 1.467 31.848 30.300 0.135 0.000 1.195 85 R HN 0.766 nan 8.270 nan 0.000 0.450 86 E N 1.275 121.486 120.200 0.019 0.000 2.413 86 E HA -0.009 4.341 4.350 0.000 0.000 0.263 86 E C 0.163 176.694 176.600 -0.115 0.000 1.015 86 E CA 0.409 56.642 56.400 -0.279 0.000 0.916 86 E CB 0.786 30.336 29.700 -0.249 0.000 0.947 86 E HN 0.564 nan 8.360 nan 0.000 0.440 87 T N -0.850 113.624 114.554 -0.133 0.000 2.810 87 T HA 0.262 4.612 4.350 0.000 0.000 0.277 87 T C 1.308 175.973 174.700 -0.059 0.000 0.973 87 T CA -0.388 61.677 62.100 -0.058 0.000 0.949 87 T CB 1.251 70.093 68.868 -0.042 0.000 1.075 87 T HN 0.477 nan 8.240 nan 0.000 0.537 88 G N 0.034 108.814 108.800 -0.032 0.000 2.448 88 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 88 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 88 G C 1.431 176.313 174.900 -0.030 0.000 1.135 88 G CA 0.617 45.701 45.100 -0.026 0.000 0.784 88 G HN 0.914 nan 8.290 nan 0.000 0.543 89 S N -0.290 115.389 115.700 -0.034 0.000 2.634 89 S HA 0.309 4.779 4.470 0.000 0.000 0.221 89 S C 0.928 175.501 174.600 -0.046 0.000 0.952 89 S CA 0.164 58.346 58.200 -0.031 0.000 0.930 89 S CB 0.212 63.398 63.200 -0.023 0.000 0.780 89 S HN 0.204 nan 8.310 nan 0.000 0.498 90 S N 1.773 117.429 115.700 -0.074 0.000 2.505 90 S HA 0.402 4.872 4.470 0.000 0.000 0.276 90 S C -0.498 174.071 174.600 -0.052 0.000 1.274 90 S CA -0.441 57.698 58.200 -0.102 0.000 1.053 90 S CB 0.399 63.473 63.200 -0.210 0.000 0.919 90 S HN 0.537 nan 8.310 nan 0.000 0.490 91 K N 4.284 124.669 120.400 -0.026 0.000 2.601 91 K HA 0.208 4.528 4.320 0.000 0.000 0.249 91 K C -1.368 175.261 176.600 0.048 0.000 0.966 91 K CA -0.775 55.523 56.287 0.017 0.000 0.827 91 K CB 0.858 33.361 32.500 0.005 0.000 1.178 91 K HN 0.731 nan 8.250 nan 0.000 0.437 92 Y N 5.867 126.156 120.300 -0.018 0.000 2.811 92 Y HA -0.006 4.544 4.550 0.000 0.000 0.334 92 Y C -1.473 174.427 175.900 -0.000 0.000 1.247 92 Y CA -0.530 57.568 58.100 -0.002 0.000 1.526 92 Y CB 0.814 39.278 38.460 0.006 0.000 1.284 92 Y HN 0.544 nan 8.280 nan 0.000 0.586 93 P HA 0.082 nan 4.420 nan 0.000 0.257 93 P C -1.087 176.023 177.300 -0.315 0.000 1.325 93 P CA 0.333 62.847 63.100 -0.976 0.000 0.850 93 P CB 0.031 31.130 31.700 -1.002 0.000 1.324 94 N N 0.144 118.747 118.700 -0.160 0.000 2.949 94 N HA 0.158 4.898 4.740 0.000 0.000 0.243 94 N C -0.374 175.116 175.510 -0.033 0.000 1.113 94 N CA -0.328 52.678 53.050 -0.073 0.000 0.980 94 N CB -0.062 38.388 38.487 -0.061 0.000 1.256 94 N HN 0.089 nan 8.380 nan 0.000 0.508 95 c N 1.461 120.066 118.600 0.009 0.000 2.652 95 c HA 0.679 5.249 4.570 0.000 0.000 0.412 95 c C 0.914 174.963 174.090 -0.068 0.000 1.294 95 c CA -0.686 55.632 56.329 -0.019 0.000 2.127 95 c CB -0.669 41.932 42.510 0.151 0.000 2.691 95 c HN 0.625 nan 8.230 nan 0.000 0.615 96 A N 2.456 125.111 122.820 -0.274 0.000 2.398 96 A HA 0.787 5.108 4.320 0.000 0.000 0.301 96 A C -1.472 175.885 177.584 -0.378 0.000 1.041 96 A CA -0.370 51.568 52.037 -0.165 0.000 0.711 96 A CB 0.695 19.641 19.000 -0.090 0.000 1.240 96 A HN 0.795 nan 8.150 nan 0.000 0.420 97 Y N 0.959 121.286 120.300 0.045 0.000 2.524 97 Y HA 0.622 5.172 4.550 0.001 0.000 0.344 97 Y C 0.317 176.252 175.900 0.058 0.000 1.012 97 Y CA -0.935 57.199 58.100 0.057 0.000 1.068 97 Y CB 1.859 40.364 38.460 0.076 0.000 1.249 97 Y HN 0.528 nan 8.280 nan 0.000 0.468 98 K N 1.560 122.089 120.400 0.215 0.000 2.234 98 K HA 0.342 4.662 4.320 0.000 0.000 0.277 98 K C -1.020 175.687 176.600 0.178 0.000 1.038 98 K CA -0.346 56.029 56.287 0.147 0.000 0.888 98 K CB 0.831 33.392 32.500 0.102 0.000 1.091 98 K HN 0.703 nan 8.250 nan 0.000 0.467 99 T N 3.743 118.390 114.554 0.154 0.000 2.743 99 T HA 0.299 4.649 4.350 0.000 0.000 0.293 99 T C -0.586 174.170 174.700 0.094 0.000 0.945 99 T CA -0.096 62.096 62.100 0.153 0.000 1.030 99 T CB 0.497 69.460 68.868 0.158 0.000 0.912 99 T HN 0.451 nan 8.240 nan 0.000 0.483 100 T N 5.004 119.609 114.554 0.085 0.000 2.892 100 T HA 0.291 4.641 4.350 0.000 0.000 0.311 100 T C -0.032 174.690 174.700 0.037 0.000 1.033 100 T CA -0.751 61.381 62.100 0.054 0.000 0.991 100 T CB 1.006 69.909 68.868 0.058 0.000 0.981 100 T HN 0.503 nan 8.240 nan 0.000 0.457 101 Q N 1.606 121.412 119.800 0.010 0.000 2.354 101 Q HA 0.736 5.076 4.340 0.000 0.000 0.244 101 Q C -0.254 175.757 176.000 0.019 0.000 0.969 101 Q CA -0.598 55.205 55.803 0.001 0.000 0.885 101 Q CB 1.273 29.983 28.738 -0.046 0.000 1.241 101 Q HN 0.813 nan 8.270 nan 0.000 0.461 102 A N 2.181 125.020 122.820 0.032 0.000 2.601 102 A HA 0.458 4.778 4.320 0.000 0.000 0.291 102 A C -1.584 176.023 177.584 0.037 0.000 1.075 102 A CA -0.910 51.148 52.037 0.034 0.000 0.671 102 A CB 1.419 20.445 19.000 0.043 0.000 1.277 102 A HN 0.695 nan 8.150 nan 0.000 0.417 103 N N 1.355 120.073 118.700 0.029 0.000 2.511 103 N HA 0.462 5.203 4.740 0.000 0.000 0.249 103 N C -1.152 174.370 175.510 0.019 0.000 0.971 103 N CA -0.046 53.014 53.050 0.016 0.000 0.938 103 N CB 1.346 39.836 38.487 0.004 0.000 1.131 103 N HN 0.563 nan 8.380 nan 0.000 0.505 104 K N 0.516 120.931 120.400 0.024 0.000 2.482 104 K HA 0.374 4.694 4.320 0.000 0.000 0.257 104 K C -0.601 176.023 176.600 0.040 0.000 0.969 104 K CA -0.731 55.596 56.287 0.066 0.000 0.842 104 K CB 2.247 34.809 32.500 0.104 0.000 1.359 104 K HN 0.404 nan 8.250 nan 0.000 0.441 105 H N 1.725 120.821 119.070 0.044 0.000 2.707 105 H HA 0.198 4.754 4.556 0.001 0.000 0.359 105 H C 0.129 175.469 175.328 0.019 0.000 1.113 105 H CA 0.213 56.278 56.048 0.030 0.000 1.422 105 H CB 0.695 30.469 29.762 0.020 0.000 1.443 105 H HN 0.462 nan 8.280 nan 0.000 0.591 106 I N -0.192 120.432 120.570 0.090 0.000 2.797 106 I HA 0.553 4.723 4.170 0.000 0.000 0.307 106 I C -0.662 175.358 176.117 -0.162 0.000 1.033 106 I CA -1.046 60.237 61.300 -0.028 0.000 1.071 106 I CB 1.976 40.001 38.000 0.041 0.000 1.255 106 I HN 0.330 nan 8.210 nan 0.000 0.445 107 I N 4.737 125.066 120.570 -0.402 0.000 2.478 107 I HA 0.496 4.666 4.170 0.000 0.000 0.287 107 I C -0.535 175.277 176.117 -0.509 0.000 1.042 107 I CA -0.885 60.216 61.300 -0.332 0.000 1.067 107 I CB 2.055 39.907 38.000 -0.247 0.000 1.233 107 I HN 0.570 nan 8.210 nan 0.000 0.431 108 V N 2.641 122.377 119.914 -0.297 0.000 2.960 108 V HA 0.943 5.064 4.120 0.000 0.000 0.315 108 V C -0.113 175.939 176.094 -0.069 0.000 1.087 108 V CA -0.749 61.395 62.300 -0.261 0.000 0.982 108 V CB 1.771 33.490 31.823 -0.174 0.000 1.039 108 V HN 0.733 nan 8.190 nan 0.000 0.437 109 A N 1.476 124.294 122.820 -0.003 0.000 2.301 109 A HA 0.777 5.097 4.320 0.000 0.000 0.312 109 A C -0.140 177.438 177.584 -0.010 0.000 1.182 109 A CA -0.331 51.745 52.037 0.066 0.000 0.826 109 A CB 0.508 19.604 19.000 0.160 0.000 1.134 109 A HN 1.143 nan 8.150 nan 0.000 0.501 110 c N 1.047 119.604 118.600 -0.073 0.000 2.529 110 c HA 0.938 5.508 4.570 0.000 0.000 0.329 110 c C -0.040 173.750 174.090 -0.500 0.000 1.194 110 c CA -0.377 55.685 56.329 -0.446 0.000 1.779 110 c CB 1.225 43.169 42.510 -0.944 0.000 2.322 110 c HN 1.004 nan 8.230 nan 0.000 0.500 111 E N 0.516 120.428 120.200 -0.480 0.000 2.396 111 E HA 0.516 4.866 4.350 0.000 0.000 0.280 111 E C -0.446 176.179 176.600 0.043 0.000 1.065 111 E CA 0.280 56.640 56.400 -0.066 0.000 0.831 111 E CB 1.767 31.471 29.700 0.006 0.000 1.272 111 E HN 1.596 nan 8.360 nan 0.000 0.443 112 G N 1.966 110.885 108.800 0.199 0.000 2.631 112 G HA2 -0.069 3.891 3.960 0.000 0.000 0.504 112 G HA3 -0.069 3.891 3.960 0.000 0.000 0.504 112 G C -1.248 173.759 174.900 0.178 0.000 1.306 112 G CA -0.271 44.913 45.100 0.141 0.000 0.897 112 G HN 0.724 nan 8.290 nan 0.000 0.520 113 N N 1.165 119.925 118.700 0.100 0.000 2.581 113 N HA 0.576 5.316 4.740 0.000 0.000 0.279 113 N C -1.612 173.929 175.510 0.052 0.000 1.124 113 N CA -0.935 52.162 53.050 0.078 0.000 0.833 113 N CB 1.112 39.628 38.487 0.049 0.000 1.338 113 N HN 0.743 nan 8.380 nan 0.000 0.533 114 P HA 0.095 nan 4.420 nan 0.000 0.269 114 P C -0.909 176.464 177.300 0.122 0.000 1.215 114 P CA -0.105 63.039 63.100 0.073 0.000 0.780 114 P CB 0.488 32.214 31.700 0.044 0.000 0.898 115 Y N 2.572 122.856 120.300 -0.027 0.000 2.585 115 Y HA 0.328 4.878 4.550 0.000 0.000 0.354 115 Y C 0.240 176.110 175.900 -0.051 0.000 1.024 115 Y CA -0.365 57.713 58.100 -0.036 0.000 1.321 115 Y CB -0.325 38.101 38.460 -0.056 0.000 1.151 115 Y HN 0.251 nan 8.280 nan 0.000 0.525 116 V N 3.839 123.642 119.914 -0.185 0.000 3.155 116 V HA 0.765 4.885 4.120 0.000 0.000 0.313 116 V C -2.920 173.035 176.094 -0.231 0.000 1.162 116 V CA -3.421 58.772 62.300 -0.179 0.000 1.048 116 V CB 1.941 33.721 31.823 -0.072 0.000 1.092 116 V HN 0.433 nan 8.190 nan 0.000 0.447 117 P HA 0.310 nan 4.420 nan 0.000 0.271 117 P C 0.408 177.672 177.300 -0.060 0.000 1.216 117 P CA 0.272 63.305 63.100 -0.112 0.000 0.771 117 P CB 0.983 32.644 31.700 -0.065 0.000 0.864 118 V N -0.414 119.482 119.914 -0.029 0.000 3.485 118 V HA 0.371 4.491 4.120 0.000 0.000 0.280 118 V C 0.036 176.191 176.094 0.101 0.000 1.495 118 V CA 0.254 62.565 62.300 0.017 0.000 1.018 118 V CB -0.800 31.023 31.823 -0.001 0.000 0.818 118 V HN 0.604 nan 8.190 nan 0.000 0.436 119 H N -0.340 118.715 119.070 -0.025 0.000 3.038 119 H HA 0.588 5.144 4.556 0.000 0.000 0.362 119 H C -1.990 173.346 175.328 0.014 0.000 1.167 119 H CA -0.897 55.152 56.048 0.002 0.000 1.197 119 H CB 1.904 31.658 29.762 -0.015 0.000 1.840 119 H HN 0.105 nan 8.280 nan 0.000 0.540 120 F N 4.342 123.959 119.950 -0.556 0.000 2.404 120 F HA 0.227 4.754 4.527 -0.000 0.000 0.358 120 F C 0.478 175.737 175.800 -0.902 0.000 1.120 120 F CA -0.163 57.521 58.000 -0.528 0.000 1.144 120 F CB 1.025 39.828 39.000 -0.329 0.000 1.133 120 F HN 0.798 nan 8.300 nan 0.000 0.495 121 D N 3.568 123.412 120.400 -0.926 0.000 2.259 121 D HA 0.368 5.008 4.640 0.000 0.000 0.216 121 D C -0.315 175.822 176.300 -0.271 0.000 0.961 121 D CA 1.153 54.853 54.000 -0.500 0.000 0.878 121 D CB 0.469 41.138 40.800 -0.218 0.000 1.009 121 D HN 0.611 nan 8.370 nan 0.000 0.490 122 A N -1.099 121.446 122.820 -0.459 0.000 2.549 122 A HA 0.530 4.850 4.320 0.000 0.000 0.291 122 A C -1.216 176.305 177.584 -0.106 0.000 1.034 122 A CA -0.304 51.672 52.037 -0.101 0.000 0.655 122 A CB 0.513 19.476 19.000 -0.061 0.000 1.299 122 A HN 0.130 nan 8.150 nan 0.000 0.427 123 S N -0.312 115.480 115.700 0.154 0.000 2.532 123 S HA 0.911 5.382 4.470 0.000 0.000 0.301 123 S C -0.029 174.626 174.600 0.092 0.000 1.083 123 S CA 0.054 58.354 58.200 0.166 0.000 1.025 123 S CB 1.228 64.582 63.200 0.256 0.000 1.056 123 S HN 2.318 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.970 119.914 0.093 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.340 62.300 0.066 0.000 1.235 124 V CB 0.000 31.829 31.823 0.011 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556