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 2v49_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.256 176.300 -0.073 0.000 0.893 2 R CA 0.000 55.966 56.100 -0.223 0.000 0.921 2 R CB 0.000 30.226 30.300 -0.123 0.000 0.687 3 H N 2.079 121.150 119.070 0.001 0.000 4.610 3 H HA 0.436 4.992 4.556 -0.000 0.000 0.219 3 H C 0.812 176.141 175.328 0.002 0.000 1.417 3 H CA 0.051 56.100 56.048 0.002 0.000 0.949 3 H CB -0.215 29.549 29.762 0.002 0.000 1.289 3 H HN 0.387 nan 8.280 nan 0.000 0.502 4 L N -0.042 121.287 121.223 0.177 0.000 4.914 4 L HA -0.296 4.044 4.340 -0.000 0.000 0.443 4 L C 0.717 177.621 176.870 0.056 0.000 1.095 4 L CA 1.219 56.108 54.840 0.082 0.000 0.975 4 L CB -0.909 41.173 42.059 0.039 0.000 1.914 4 L HN 0.411 nan 8.230 nan 0.000 0.837 5 K N 1.371 121.809 120.400 0.063 0.000 2.589 5 K HA 0.010 4.330 4.320 -0.000 0.000 0.195 5 K C 1.018 177.635 176.600 0.029 0.000 1.042 5 K CA 0.837 57.148 56.287 0.040 0.000 0.940 5 K CB -0.248 32.277 32.500 0.041 0.000 0.776 5 K HN 0.894 nan 8.250 nan 0.000 0.487 6 S N -4.862 110.857 115.700 0.031 0.000 2.680 6 S HA 0.432 4.902 4.470 -0.000 0.000 0.276 6 S C 0.733 175.345 174.600 0.020 0.000 1.189 6 S CA -0.598 57.614 58.200 0.020 0.000 0.909 6 S CB 0.119 63.328 63.200 0.015 0.000 1.227 6 S HN 0.162 nan 8.310 nan 0.000 0.501 7 G N 1.698 110.506 108.800 0.013 0.000 2.475 7 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.321 7 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.321 7 G C 0.550 175.460 174.900 0.016 0.000 0.922 7 G CA 1.109 46.216 45.100 0.012 0.000 0.843 7 G HN 1.026 nan 8.290 nan 0.000 0.511 8 R N -1.106 119.404 120.500 0.017 0.000 3.249 8 R HA -0.234 4.106 4.340 -0.000 0.000 0.671 8 R C 1.270 177.586 176.300 0.026 0.000 0.241 8 R CA 1.509 57.620 56.100 0.019 0.000 2.057 8 R CB -0.995 29.312 30.300 0.011 0.000 0.769 8 R HN 0.947 nan 8.270 nan 0.000 0.655 9 K N 0.884 121.299 120.400 0.025 0.000 2.505 9 K HA 0.224 4.544 4.320 -0.000 0.000 0.272 9 K C 0.025 176.651 176.600 0.042 0.000 0.963 9 K CA 0.389 56.695 56.287 0.030 0.000 0.932 9 K CB 0.161 32.676 32.500 0.025 0.000 0.924 9 K HN 0.459 nan 8.250 nan 0.000 0.520 10 L N 0.827 122.071 121.223 0.035 0.000 4.490 10 L HA 0.079 4.419 4.340 -0.000 0.000 0.260 10 L C -1.495 175.375 176.870 0.001 0.000 1.063 10 L CA -0.597 54.256 54.840 0.021 0.000 1.242 10 L CB 1.155 43.222 42.059 0.012 0.000 1.990 10 L HN 0.837 nan 8.230 nan 0.000 0.614 11 N N 3.816 122.505 118.700 -0.018 0.000 2.682 11 N HA 0.610 5.350 4.740 -0.000 0.000 0.252 11 N C -0.288 175.201 175.510 -0.035 0.000 1.081 11 N CA -0.130 52.911 53.050 -0.014 0.000 0.844 11 N CB 1.453 39.940 38.487 -0.001 0.000 1.167 11 N HN 0.851 nan 8.380 nan 0.000 0.523 12 R N 0.678 121.164 120.500 -0.024 0.000 5.321 12 R HA 0.022 4.362 4.340 -0.000 0.000 0.080 12 R C -1.368 174.961 176.300 0.050 0.000 0.568 12 R CA -0.265 55.824 56.100 -0.020 0.000 1.105 12 R CB 0.135 30.345 30.300 -0.149 0.000 0.883 12 R HN 0.702 nan 8.270 nan 0.000 0.389 13 H N -0.938 118.137 119.070 0.008 0.000 2.895 13 H HA 0.162 4.718 4.556 -0.000 0.000 0.254 13 H C 0.047 175.353 175.328 -0.037 0.000 1.361 13 H CA -0.310 55.732 56.048 -0.010 0.000 1.396 13 H CB -0.213 29.556 29.762 0.011 0.000 1.848 13 H HN 0.422 nan 8.280 nan 0.000 0.468 14 S N 1.629 117.495 115.700 0.276 0.000 3.634 14 S HA -0.339 4.131 4.470 -0.000 0.000 0.535 14 S C 2.122 176.824 174.600 0.169 0.000 0.931 14 S CA 3.264 61.554 58.200 0.150 0.000 3.368 14 S CB -1.649 61.597 63.200 0.078 0.000 2.337 14 S HN 1.970 nan 8.310 nan 0.000 0.325 15 S N 1.736 117.538 115.700 0.170 0.000 2.502 15 S HA -0.445 4.024 4.470 -0.000 0.000 0.288 15 S C 1.630 176.291 174.600 0.102 0.000 1.186 15 S CA 2.515 60.793 58.200 0.130 0.000 1.182 15 S CB -1.910 61.385 63.200 0.160 0.000 1.135 15 S HN 0.979 nan 8.310 nan 0.000 0.442 16 H N 2.781 121.835 119.070 -0.026 0.000 3.058 16 H HA 0.029 4.585 4.556 -0.000 0.000 0.303 16 H C 2.315 177.456 175.328 -0.312 0.000 1.004 16 H CA 2.327 58.197 56.048 -0.297 0.000 1.065 16 H CB -1.059 28.189 29.762 -0.856 0.000 1.583 16 H HN 0.470 nan 8.280 nan 0.000 0.842 17 R N 0.317 120.482 120.500 -0.559 0.000 2.271 17 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 17 R C 2.570 178.395 176.300 -0.793 0.000 1.112 17 R CA 2.905 58.587 56.100 -0.697 0.000 0.886 17 R CB -1.136 28.842 30.300 -0.537 0.000 0.934 17 R HN 0.540 nan 8.270 nan 0.000 0.420 18 L N 0.374 121.252 121.223 -0.574 0.000 1.997 18 L HA -0.285 4.055 4.340 -0.000 0.000 0.227 18 L C 2.343 179.003 176.870 -0.351 0.000 1.087 18 L CA 2.886 57.438 54.840 -0.480 0.000 0.797 18 L CB -1.754 40.182 42.059 -0.204 0.000 0.902 18 L HN 0.587 nan 8.230 nan 0.000 0.441 19 A N 0.566 123.267 122.820 -0.199 0.000 1.869 19 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 19 A C 2.328 179.850 177.584 -0.105 0.000 1.203 19 A CA 2.896 54.881 52.037 -0.085 0.000 0.638 19 A CB -1.251 17.732 19.000 -0.028 0.000 0.831 19 A HN 0.752 nan 8.150 nan 0.000 0.450 20 L N -1.060 120.023 121.223 -0.234 0.000 2.030 20 L HA -0.292 4.048 4.340 -0.000 0.000 0.222 20 L C 2.254 179.125 176.870 0.002 0.000 1.082 20 L CA 2.552 57.283 54.840 -0.181 0.000 0.785 20 L CB -1.751 40.099 42.059 -0.347 0.000 0.895 20 L HN 0.551 nan 8.230 nan 0.000 0.439 21 Y N 0.246 120.446 120.300 -0.167 0.000 2.002 21 Y HA -0.371 4.179 4.550 -0.000 0.000 0.268 21 Y C 2.854 178.828 175.900 0.123 0.000 1.177 21 Y CA 1.562 59.574 58.100 -0.147 0.000 1.111 21 Y CB -0.409 37.666 38.460 -0.641 0.000 0.952 21 Y HN 0.258 nan 8.280 nan 0.000 0.491 22 R N 0.373 121.103 120.500 0.383 0.000 2.134 22 R HA -0.258 4.082 4.340 -0.000 0.000 0.248 22 R C 1.754 178.192 176.300 0.230 0.000 1.143 22 R CA 2.172 58.515 56.100 0.405 0.000 0.957 22 R CB -0.846 29.612 30.300 0.265 0.000 0.867 22 R HN 0.571 nan 8.270 nan 0.000 0.441 23 N N 0.474 119.263 118.700 0.149 0.000 2.013 23 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 23 N C 1.935 177.507 175.510 0.103 0.000 1.051 23 N CA 1.276 54.385 53.050 0.099 0.000 0.851 23 N CB -0.173 38.348 38.487 0.057 0.000 1.044 23 N HN 0.277 nan 8.380 nan 0.000 0.422 24 Q N 0.403 120.269 119.800 0.111 0.000 2.133 24 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 24 Q C 2.252 178.315 176.000 0.105 0.000 0.991 24 Q CA 1.623 57.481 55.803 0.092 0.000 0.867 24 Q CB -0.281 28.517 28.738 0.101 0.000 0.911 24 Q HN 0.463 nan 8.270 nan 0.000 0.417 25 A N 1.584 124.501 122.820 0.162 0.000 1.845 25 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 25 A C 1.986 179.626 177.584 0.092 0.000 1.195 25 A CA 1.573 53.689 52.037 0.131 0.000 0.616 25 A CB -0.444 18.657 19.000 0.168 0.000 0.832 25 A HN 0.204 nan 8.150 nan 0.000 0.443 26 K N -0.128 120.333 120.400 0.102 0.000 2.127 26 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 26 K C 2.414 179.068 176.600 0.089 0.000 1.047 26 K CA 1.590 57.926 56.287 0.083 0.000 0.927 26 K CB -0.212 32.337 32.500 0.081 0.000 0.716 26 K HN 0.443 nan 8.250 nan 0.000 0.450 27 S N 1.037 116.789 115.700 0.086 0.000 2.325 27 S HA -0.071 4.399 4.470 -0.000 0.000 0.213 27 S C 1.679 176.345 174.600 0.109 0.000 1.031 27 S CA 0.613 58.863 58.200 0.083 0.000 0.984 27 S CB -0.329 62.881 63.200 0.017 0.000 0.939 27 S HN 0.239 nan 8.310 nan 0.000 0.438 28 L N 1.911 123.179 121.223 0.075 0.000 1.991 28 L HA -0.131 4.209 4.340 -0.000 0.000 0.221 28 L C 1.630 178.557 176.870 0.095 0.000 1.079 28 L CA 1.980 56.867 54.840 0.078 0.000 0.778 28 L CB -1.409 40.684 42.059 0.056 0.000 0.893 28 L HN 0.284 nan 8.230 nan 0.000 0.437 29 L N 0.112 121.381 121.223 0.077 0.000 2.879 29 L HA -0.115 4.225 4.340 -0.000 0.000 0.254 29 L C 1.780 178.699 176.870 0.082 0.000 1.157 29 L CA 1.200 56.081 54.840 0.068 0.000 0.886 29 L CB -1.352 40.736 42.059 0.049 0.000 1.076 29 L HN 0.411 nan 8.230 nan 0.000 0.446 30 T N -3.774 110.850 114.554 0.118 0.000 3.361 30 T HA 0.067 4.417 4.350 -0.000 0.000 0.241 30 T C 1.272 176.021 174.700 0.082 0.000 0.998 30 T CA -0.045 62.115 62.100 0.101 0.000 1.215 30 T CB -0.017 68.943 68.868 0.153 0.000 1.196 30 T HN 0.131 nan 8.240 nan 0.000 0.376 31 H N 1.191 120.279 119.070 0.031 0.000 2.563 31 H HA 0.312 4.868 4.556 -0.000 0.000 0.272 31 H C 1.896 177.244 175.328 0.032 0.000 1.005 31 H CA 0.631 56.697 56.048 0.029 0.000 1.171 31 H CB -0.597 29.180 29.762 0.026 0.000 1.351 31 H HN 0.598 nan 8.280 nan 0.000 0.602 32 G N 0.764 109.650 108.800 0.143 0.000 2.587 32 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.246 32 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.246 32 G C 0.547 175.502 174.900 0.092 0.000 1.058 32 G CA 0.882 46.044 45.100 0.103 0.000 0.658 32 G HN 0.481 nan 8.290 nan 0.000 0.538 33 R N 0.021 120.582 120.500 0.101 0.000 2.507 33 R HA 0.577 4.917 4.340 -0.000 0.000 0.298 33 R C -0.548 175.787 176.300 0.059 0.000 1.087 33 R CA -0.850 55.293 56.100 0.070 0.000 0.917 33 R CB 1.406 31.743 30.300 0.063 0.000 1.173 33 R HN 0.190 nan 8.270 nan 0.000 0.472 34 I N 1.027 121.618 120.570 0.034 0.000 2.822 34 I HA 0.507 4.677 4.170 -0.000 0.000 0.312 34 I C 0.381 176.498 176.117 0.001 0.000 1.011 34 I CA -0.828 60.474 61.300 0.003 0.000 1.105 34 I CB 1.977 39.972 38.000 -0.009 0.000 1.291 34 I HN 0.419 nan 8.210 nan 0.000 0.474 35 T N 2.814 117.361 114.554 -0.013 0.000 2.848 35 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 35 T C 0.136 174.830 174.700 -0.010 0.000 0.995 35 T CA -0.446 61.650 62.100 -0.006 0.000 0.970 35 T CB 1.965 70.831 68.868 -0.004 0.000 0.976 35 T HN 0.939 nan 8.240 nan 0.000 0.441 36 T N -1.036 113.516 114.554 -0.004 0.000 2.606 36 T HA 0.664 5.014 4.350 -0.000 0.000 0.289 36 T C 0.141 174.841 174.700 0.000 0.000 1.113 36 T CA -0.596 61.503 62.100 -0.003 0.000 1.106 36 T CB 0.652 69.521 68.868 0.001 0.000 1.611 36 T HN 0.606 nan 8.240 nan 0.000 0.471 37 T N -0.500 114.054 114.554 0.002 0.000 2.849 37 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 37 T C 1.627 176.329 174.700 0.002 0.000 1.004 37 T CA -0.147 61.954 62.100 0.002 0.000 1.021 37 T CB 0.639 69.508 68.868 0.003 0.000 1.013 37 T HN 0.548 nan 8.240 nan 0.000 0.527 38 V N 2.767 122.682 119.914 0.002 0.000 2.218 38 V HA -0.160 3.960 4.120 -0.000 0.000 0.251 38 V C -0.361 175.734 176.094 0.001 0.000 1.057 38 V CA 2.182 64.482 62.300 0.001 0.000 1.022 38 V CB -2.021 29.803 31.823 0.001 0.000 0.645 38 V HN 0.769 nan 8.190 nan 0.000 0.451 39 P HA -0.188 nan 4.420 nan 0.000 0.208 39 P C 1.661 178.964 177.300 0.006 0.000 1.180 39 P CA 1.680 64.783 63.100 0.005 0.000 0.935 39 P CB -0.197 31.509 31.700 0.010 0.000 0.785 40 K N -0.560 119.850 120.400 0.017 0.000 2.108 40 K HA -0.300 4.020 4.320 -0.000 0.000 0.219 40 K C 2.075 178.674 176.600 -0.001 0.000 1.054 40 K CA 2.233 58.537 56.287 0.029 0.000 0.945 40 K CB -1.192 31.323 32.500 0.026 0.000 0.728 40 K HN 0.125 nan 8.250 nan 0.000 0.462 41 A N 1.447 124.264 122.820 -0.005 0.000 1.828 41 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 41 A C 2.049 179.615 177.584 -0.031 0.000 1.203 41 A CA 1.869 53.897 52.037 -0.015 0.000 0.614 41 A CB -0.662 18.335 19.000 -0.005 0.000 0.844 41 A HN 0.290 nan 8.150 nan 0.000 0.445 42 K N -0.845 119.543 120.400 -0.021 0.000 2.318 42 K HA -0.289 4.031 4.320 -0.000 0.000 0.204 42 K C 1.864 178.438 176.600 -0.043 0.000 1.044 42 K CA 2.100 58.373 56.287 -0.023 0.000 0.932 42 K CB -0.058 32.434 32.500 -0.013 0.000 0.734 42 K HN 0.583 nan 8.250 nan 0.000 0.473 43 E N -0.220 119.940 120.200 -0.067 0.000 2.099 43 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 43 E C 1.663 178.126 176.600 -0.229 0.000 0.962 43 E CA 0.167 56.488 56.400 -0.132 0.000 0.826 43 E CB -0.141 29.489 29.700 -0.116 0.000 0.788 43 E HN 0.080 nan 8.360 nan 0.000 0.461 44 L N 2.168 123.261 121.223 -0.217 0.000 2.085 44 L HA -0.322 4.018 4.340 -0.000 0.000 0.218 44 L C 2.099 178.914 176.870 -0.091 0.000 1.080 44 L CA 2.472 57.197 54.840 -0.193 0.000 0.776 44 L CB -1.013 41.005 42.059 -0.069 0.000 0.891 44 L HN 0.285 nan 8.230 nan 0.000 0.437 45 R N -0.598 119.866 120.500 -0.059 0.000 2.358 45 R HA -0.240 4.100 4.340 -0.000 0.000 0.215 45 R C 2.084 178.387 176.300 0.004 0.000 1.059 45 R CA 1.839 57.928 56.100 -0.019 0.000 0.817 45 R CB -1.921 28.369 30.300 -0.017 0.000 0.823 45 R HN 0.262 nan 8.270 nan 0.000 0.424 46 G N 0.651 109.451 108.800 0.001 0.000 2.783 46 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.225 46 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.225 46 G C 1.267 176.219 174.900 0.088 0.000 1.191 46 G CA 1.424 46.545 45.100 0.034 0.000 0.774 46 G HN 0.450 nan 8.290 nan 0.000 0.632 47 F N 1.256 121.131 119.950 -0.125 0.000 2.045 47 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 47 F C 2.958 178.749 175.800 -0.014 0.000 1.114 47 F CA 1.876 59.821 58.000 -0.092 0.000 1.207 47 F CB -0.889 38.000 39.000 -0.186 0.000 0.964 47 F HN 0.036 nan 8.300 nan 0.000 0.486 48 V N 0.521 120.435 119.914 -0.001 0.000 2.252 48 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 48 V C 2.023 178.066 176.094 -0.086 0.000 1.056 48 V CA 2.280 64.529 62.300 -0.084 0.000 1.022 48 V CB -0.861 30.951 31.823 -0.018 0.000 0.641 48 V HN 0.311 nan 8.190 nan 0.000 0.445 49 D N -1.011 119.378 120.400 -0.018 0.000 2.240 49 D HA -0.246 4.394 4.640 -0.000 0.000 0.204 49 D C 2.030 178.313 176.300 -0.027 0.000 1.018 49 D CA 2.011 56.010 54.000 -0.001 0.000 0.887 49 D CB -0.578 40.285 40.800 0.105 0.000 1.087 49 D HN 0.554 nan 8.370 nan 0.000 0.464 50 H N -0.020 119.007 119.070 -0.072 0.000 2.322 50 H HA -0.232 4.324 4.556 -0.000 0.000 0.282 50 H C 2.089 177.352 175.328 -0.108 0.000 1.130 50 H CA 1.960 57.959 56.048 -0.082 0.000 1.160 50 H CB -0.691 29.032 29.762 -0.066 0.000 1.352 50 H HN 0.084 nan 8.280 nan 0.000 0.469 51 L N -0.775 120.406 121.223 -0.069 0.000 1.963 51 L HA -0.278 4.062 4.340 -0.000 0.000 0.220 51 L C 2.475 179.257 176.870 -0.147 0.000 1.076 51 L CA 1.546 56.306 54.840 -0.133 0.000 0.772 51 L CB -0.586 41.353 42.059 -0.199 0.000 0.892 51 L HN 0.330 nan 8.230 nan 0.000 0.435 52 I N -0.779 119.667 120.570 -0.206 0.000 2.118 52 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 52 I C 2.551 178.426 176.117 -0.403 0.000 1.070 52 I CA 1.722 62.834 61.300 -0.313 0.000 1.327 52 I CB -1.870 35.881 38.000 -0.416 0.000 1.034 52 I HN 0.440 nan 8.210 nan 0.000 0.405 53 H N 0.780 119.547 119.070 -0.505 0.000 2.539 53 H HA -0.161 4.395 4.556 -0.000 0.000 0.292 53 H C 1.989 177.109 175.328 -0.347 0.000 1.069 53 H CA 1.235 56.997 56.048 -0.475 0.000 1.244 53 H CB 0.241 29.756 29.762 -0.410 0.000 1.365 53 H HN 0.198 nan 8.280 nan 0.000 0.575 54 L N -0.256 120.852 121.223 -0.192 0.000 2.202 54 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 54 L C 2.838 179.503 176.870 -0.342 0.000 1.083 54 L CA 1.161 55.930 54.840 -0.119 0.000 0.790 54 L CB -0.574 41.494 42.059 0.015 0.000 0.942 54 L HN 0.183 nan 8.230 nan 0.000 0.452 55 A N -0.928 121.486 122.820 -0.677 0.000 2.121 55 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 55 A C 2.247 179.327 177.584 -0.841 0.000 1.154 55 A CA 1.352 52.444 52.037 -1.575 0.000 0.679 55 A CB -0.361 17.918 19.000 -1.202 0.000 0.795 55 A HN 0.209 nan 8.150 nan 0.000 0.458 56 K N 0.443 120.499 120.400 -0.574 0.000 2.032 56 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 56 K C 1.350 177.745 176.600 -0.341 0.000 1.048 56 K CA 1.227 57.227 56.287 -0.480 0.000 0.927 56 K CB -0.149 31.904 32.500 -0.744 0.000 0.712 56 K HN 0.623 nan 8.250 nan 0.000 0.441 57 R N -2.354 117.978 120.500 -0.280 0.000 2.611 57 R HA 0.342 4.682 4.340 -0.000 0.000 0.243 57 R C 1.272 177.517 176.300 -0.091 0.000 1.260 57 R CA 0.245 56.268 56.100 -0.129 0.000 1.095 57 R CB 0.011 30.288 30.300 -0.038 0.000 1.259 57 R HN 0.312 nan 8.270 nan 0.000 0.575 58 G N -0.001 108.818 108.800 0.031 0.000 2.626 58 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.193 58 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.193 58 G C -0.609 174.399 174.900 0.180 0.000 1.195 58 G CA -0.276 44.901 45.100 0.128 0.000 0.864 58 G HN 0.682 nan 8.290 nan 0.000 0.790 59 D N 3.018 123.493 120.400 0.126 0.000 2.502 59 D HA -0.072 4.568 4.640 -0.000 0.000 0.249 59 D C 2.243 178.633 176.300 0.150 0.000 1.188 59 D CA -0.047 54.022 54.000 0.116 0.000 0.890 59 D CB 0.443 41.300 40.800 0.094 0.000 1.140 59 D HN 0.439 nan 8.370 nan 0.000 0.505 60 L N 1.114 122.397 121.223 0.099 0.000 2.186 60 L HA -0.387 3.953 4.340 -0.000 0.000 0.221 60 L C 2.202 179.122 176.870 0.083 0.000 1.087 60 L CA 1.965 56.836 54.840 0.051 0.000 0.794 60 L CB -1.107 40.969 42.059 0.028 0.000 0.893 60 L HN 0.569 nan 8.230 nan 0.000 0.442 61 H N 0.746 119.830 119.070 0.023 0.000 2.272 61 H HA -0.302 4.254 4.556 -0.000 0.000 0.289 61 H C 2.261 177.613 175.328 0.040 0.000 1.100 61 H CA 2.358 58.422 56.048 0.026 0.000 1.209 61 H CB 0.109 29.890 29.762 0.032 0.000 1.348 61 H HN 0.623 nan 8.280 nan 0.000 0.481 62 A N 1.101 124.008 122.820 0.145 0.000 1.859 62 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 62 A C 2.508 180.137 177.584 0.074 0.000 1.198 62 A CA 1.871 53.994 52.037 0.144 0.000 0.629 62 A CB -0.956 18.223 19.000 0.299 0.000 0.830 62 A HN 0.501 nan 8.150 nan 0.000 0.446 63 R N -0.793 119.687 120.500 -0.034 0.000 2.223 63 R HA -0.246 4.094 4.340 -0.000 0.000 0.229 63 R C 2.510 178.685 176.300 -0.209 0.000 1.105 63 R CA 2.442 58.320 56.100 -0.370 0.000 0.880 63 R CB -0.395 29.682 30.300 -0.372 0.000 0.853 63 R HN 0.579 nan 8.270 nan 0.000 0.429 64 R N 0.035 120.451 120.500 -0.141 0.000 2.113 64 R HA -0.188 4.152 4.340 -0.000 0.000 0.244 64 R C 2.261 178.498 176.300 -0.104 0.000 1.142 64 R CA 1.491 57.527 56.100 -0.107 0.000 0.953 64 R CB -0.662 29.592 30.300 -0.077 0.000 0.860 64 R HN 0.292 nan 8.270 nan 0.000 0.438 65 L N 1.031 122.175 121.223 -0.132 0.000 2.263 65 L HA -0.146 4.194 4.340 -0.000 0.000 0.216 65 L C 1.813 178.650 176.870 -0.055 0.000 1.111 65 L CA 1.687 56.450 54.840 -0.128 0.000 0.773 65 L CB -0.289 41.657 42.059 -0.188 0.000 0.906 65 L HN 0.074 nan 8.230 nan 0.000 0.439 66 V N -1.975 117.912 119.914 -0.044 0.000 2.949 66 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 66 V C 2.356 178.424 176.094 -0.044 0.000 1.086 66 V CA 0.009 62.295 62.300 -0.024 0.000 1.097 66 V CB 0.014 31.862 31.823 0.042 0.000 0.762 66 V HN 0.181 nan 8.190 nan 0.000 0.470 67 L N 0.462 121.642 121.223 -0.070 0.000 2.261 67 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 67 L C 2.553 179.409 176.870 -0.023 0.000 1.114 67 L CA 1.738 56.544 54.840 -0.058 0.000 0.777 67 L CB -1.086 40.929 42.059 -0.073 0.000 0.910 67 L HN 0.414 nan 8.230 nan 0.000 0.440 68 R N 0.120 120.610 120.500 -0.017 0.000 2.151 68 R HA -0.172 4.168 4.340 -0.000 0.000 0.220 68 R C 1.851 178.179 176.300 0.046 0.000 1.120 68 R CA 1.748 57.856 56.100 0.013 0.000 0.882 68 R CB -0.523 29.786 30.300 0.015 0.000 0.806 68 R HN 0.290 nan 8.270 nan 0.000 0.440 69 D N 0.878 121.319 120.400 0.067 0.000 2.108 69 D HA -0.121 4.519 4.640 -0.000 0.000 0.190 69 D C 1.501 177.863 176.300 0.104 0.000 0.995 69 D CA 1.129 55.217 54.000 0.146 0.000 0.834 69 D CB -0.536 40.332 40.800 0.113 0.000 0.967 69 D HN 0.086 nan 8.370 nan 0.000 0.446 70 L N -0.834 120.407 121.223 0.030 0.000 2.553 70 L HA 0.107 4.447 4.340 -0.000 0.000 0.185 70 L C 1.208 178.094 176.870 0.026 0.000 1.137 70 L CA 0.209 55.067 54.840 0.030 0.000 0.919 70 L CB 0.087 42.147 42.059 0.001 0.000 1.560 70 L HN 0.050 nan 8.230 nan 0.000 0.515 71 Q N -1.404 118.405 119.800 0.015 0.000 1.321 71 Q HA -0.016 4.324 4.340 -0.000 0.000 0.129 71 Q C -0.971 175.030 176.000 0.001 0.000 0.724 71 Q CA -0.114 55.693 55.803 0.007 0.000 0.623 71 Q CB 0.447 29.198 28.738 0.022 0.000 1.107 71 Q HN 0.552 nan 8.270 nan 0.000 0.324 72 D N 0.944 121.348 120.400 0.006 0.000 2.336 72 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 72 D C 1.680 177.973 176.300 -0.011 0.000 1.213 72 D CA 0.401 54.404 54.000 0.005 0.000 0.870 72 D CB 1.558 42.369 40.800 0.018 0.000 1.076 72 D HN 0.157 nan 8.370 nan 0.000 0.483 73 V N 3.364 123.269 119.914 -0.016 0.000 2.257 73 V HA -0.387 3.733 4.120 -0.000 0.000 0.257 73 V C 1.931 178.007 176.094 -0.030 0.000 1.077 73 V CA 1.817 64.100 62.300 -0.028 0.000 1.063 73 V CB -0.818 30.993 31.823 -0.020 0.000 0.664 73 V HN 0.318 nan 8.190 nan 0.000 0.450 74 K N 0.084 120.476 120.400 -0.014 0.000 1.991 74 K HA 0.207 4.527 4.320 -0.000 0.000 0.207 74 K C 2.201 178.802 176.600 0.002 0.000 1.045 74 K CA 1.250 57.533 56.287 -0.007 0.000 0.937 74 K CB -0.985 31.516 32.500 0.001 0.000 0.720 74 K HN 0.337 nan 8.250 nan 0.000 0.438 75 L N 0.949 122.179 121.223 0.011 0.000 2.123 75 L HA -0.264 4.076 4.340 -0.000 0.000 0.217 75 L C 2.239 179.132 176.870 0.038 0.000 1.081 75 L CA 1.732 56.589 54.840 0.028 0.000 0.772 75 L CB -0.907 41.171 42.059 0.032 0.000 0.890 75 L HN 0.123 nan 8.230 nan 0.000 0.437 76 V N -0.293 119.623 119.914 0.003 0.000 2.427 76 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 76 V C 2.681 178.796 176.094 0.035 0.000 1.051 76 V CA 1.621 63.912 62.300 -0.015 0.000 1.048 76 V CB -0.197 31.517 31.823 -0.181 0.000 0.666 76 V HN 0.466 nan 8.190 nan 0.000 0.456 77 R N 0.283 120.785 120.500 0.003 0.000 2.075 77 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 77 R C 2.501 178.850 176.300 0.081 0.000 1.140 77 R CA 2.034 58.153 56.100 0.032 0.000 0.928 77 R CB -0.620 29.684 30.300 0.007 0.000 0.834 77 R HN 0.456 nan 8.270 nan 0.000 0.429 78 K N 0.793 121.228 120.400 0.059 0.000 2.442 78 K HA -0.125 4.195 4.320 -0.000 0.000 0.199 78 K C 1.688 178.341 176.600 0.088 0.000 1.044 78 K CA 0.719 57.042 56.287 0.059 0.000 0.941 78 K CB 0.123 32.646 32.500 0.040 0.000 0.759 78 K HN 0.108 nan 8.250 nan 0.000 0.472 79 L N 0.039 121.344 121.223 0.137 0.000 2.194 79 L HA 0.045 4.385 4.340 -0.000 0.000 0.197 79 L C 1.779 178.765 176.870 0.194 0.000 1.106 79 L CA 1.292 56.234 54.840 0.171 0.000 0.785 79 L CB -1.071 41.132 42.059 0.241 0.000 0.960 79 L HN 0.132 nan 8.230 nan 0.000 0.465 80 F N 1.223 121.163 119.950 -0.016 0.000 2.014 80 F HA -0.236 4.291 4.527 0.000 0.000 0.295 80 F C 1.480 177.273 175.800 -0.011 0.000 1.145 80 F CA 1.184 59.173 58.000 -0.019 0.000 1.178 80 F CB -0.387 38.599 39.000 -0.023 0.000 0.972 80 F HN 0.189 nan 8.300 nan 0.000 0.476 81 D N 0.248 120.772 120.400 0.207 0.000 2.488 81 D HA -0.031 4.609 4.640 -0.000 0.000 0.260 81 D C 1.129 177.464 176.300 0.059 0.000 1.273 81 D CA 0.579 54.639 54.000 0.100 0.000 0.912 81 D CB 0.012 40.858 40.800 0.077 0.000 0.982 81 D HN 0.327 nan 8.370 nan 0.000 0.492 82 E N -0.918 119.313 120.200 0.051 0.000 2.621 82 E HA -0.052 4.298 4.350 -0.000 0.000 0.286 82 E C 1.547 178.162 176.600 0.025 0.000 1.101 82 E CA -0.215 56.203 56.400 0.029 0.000 2.100 82 E CB -0.238 29.483 29.700 0.036 0.000 2.411 82 E HN -0.011 nan 8.360 nan 0.000 1.091 83 I N 2.636 123.241 120.570 0.057 0.000 2.226 83 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 83 I C 2.634 178.838 176.117 0.146 0.000 1.100 83 I CA 1.676 63.042 61.300 0.111 0.000 1.374 83 I CB -1.610 36.470 38.000 0.134 0.000 1.057 83 I HN 0.209 nan 8.210 nan 0.000 0.413 84 A N 1.753 124.592 122.820 0.033 0.000 1.873 84 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 84 A C 0.318 177.904 177.584 0.004 0.000 1.193 84 A CA 1.996 54.011 52.037 -0.037 0.000 0.629 84 A CB -2.116 16.728 19.000 -0.260 0.000 0.826 84 A HN 0.267 nan 8.150 nan 0.000 0.447 85 P HA -0.249 nan 4.420 nan 0.000 0.214 85 P C 1.226 178.451 177.300 -0.124 0.000 1.164 85 P CA 1.957 65.016 63.100 -0.068 0.000 0.942 85 P CB -0.303 31.362 31.700 -0.059 0.000 0.791 86 R N -2.522 117.844 120.500 -0.223 0.000 2.295 86 R HA -0.231 4.109 4.340 -0.000 0.000 0.265 86 R C 1.574 177.439 176.300 -0.725 0.000 1.203 86 R CA 1.616 57.426 56.100 -0.484 0.000 1.023 86 R CB -0.800 29.114 30.300 -0.644 0.000 0.880 86 R HN 0.399 nan 8.270 nan 0.000 0.481 87 Y N -2.381 117.924 120.300 0.009 0.000 2.756 87 Y HA 0.213 4.763 4.550 -0.000 0.000 0.131 87 Y C 1.893 177.808 175.900 0.026 0.000 0.878 87 Y CA -0.453 57.688 58.100 0.069 0.000 1.735 87 Y CB -0.497 38.058 38.460 0.157 0.000 1.144 87 Y HN -0.238 nan 8.280 nan 0.000 0.356 88 R N 0.410 121.020 120.500 0.184 0.000 1.368 88 R HA -0.330 4.010 4.340 -0.000 0.000 0.041 88 R C 1.239 177.582 176.300 0.073 0.000 0.958 88 R CA 2.476 58.598 56.100 0.036 0.000 1.925 88 R CB -2.125 28.164 30.300 -0.019 0.000 0.221 88 R HN 0.650 nan 8.270 nan 0.000 0.717 89 D N 1.239 121.671 120.400 0.053 0.000 2.106 89 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 89 D C 1.170 177.519 176.300 0.081 0.000 0.997 89 D CA 1.249 55.276 54.000 0.045 0.000 0.834 89 D CB -0.415 40.396 40.800 0.017 0.000 0.956 89 D HN 0.368 nan 8.370 nan 0.000 0.448 90 R N 1.284 121.856 120.500 0.120 0.000 2.697 90 R HA -0.066 4.274 4.340 -0.000 0.000 0.265 90 R C 0.129 176.506 176.300 0.127 0.000 1.009 90 R CA 0.448 56.613 56.100 0.109 0.000 1.099 90 R CB 0.356 30.763 30.300 0.179 0.000 0.965 90 R HN 0.075 nan 8.270 nan 0.000 0.428 91 Q N 2.849 122.637 119.800 -0.020 0.000 2.303 91 Q HA 0.407 4.747 4.340 -0.000 0.000 0.267 91 Q C -0.954 174.929 176.000 -0.196 0.000 1.011 91 Q CA 0.059 55.866 55.803 0.007 0.000 0.740 91 Q CB 1.585 30.353 28.738 0.050 0.000 1.250 91 Q HN 0.989 nan 8.270 nan 0.000 0.458 92 G N 1.734 110.340 108.800 -0.324 0.000 2.758 92 G HA2 0.052 4.012 3.960 -0.000 0.000 0.686 92 G HA3 0.052 4.012 3.960 -0.000 0.000 0.686 92 G C 0.397 174.864 174.900 -0.721 0.000 1.389 92 G CA -0.137 44.763 45.100 -0.332 0.000 0.845 92 G HN 1.599 nan 8.290 nan 0.000 0.572 93 G N -0.560 108.059 108.800 -0.302 0.000 2.357 93 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.282 93 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.282 93 G C 0.434 175.147 174.900 -0.312 0.000 0.910 93 G CA 1.261 46.237 45.100 -0.207 0.000 1.267 93 G HN 1.740 nan 8.290 nan 0.000 0.476 94 Y N -0.004 120.228 120.300 -0.114 0.000 2.706 94 Y HA 0.492 5.042 4.550 0.000 0.000 0.362 94 Y C 1.452 177.237 175.900 -0.191 0.000 1.107 94 Y CA 0.405 58.357 58.100 -0.248 0.000 1.477 94 Y CB 0.094 38.235 38.460 -0.531 0.000 1.326 94 Y HN 0.418 nan 8.280 nan 0.000 0.499 95 T N 0.379 114.929 114.554 -0.007 0.000 3.003 95 T HA 0.479 4.829 4.350 -0.000 0.000 0.354 95 T C -1.345 173.358 174.700 0.004 0.000 1.651 95 T CA -1.058 61.048 62.100 0.010 0.000 1.103 95 T CB 1.108 69.984 68.868 0.012 0.000 1.450 95 T HN 0.491 nan 8.240 nan 0.000 0.484 96 R N 1.331 121.838 120.500 0.013 0.000 2.888 96 R HA 0.915 5.255 4.340 -0.000 0.000 0.264 96 R C -1.897 174.408 176.300 0.009 0.000 1.045 96 R CA -0.859 55.246 56.100 0.007 0.000 0.962 96 R CB 1.646 31.951 30.300 0.009 0.000 1.210 96 R HN 0.365 nan 8.270 nan 0.000 0.479 97 V N 2.336 122.253 119.914 0.005 0.000 2.488 97 V HA 0.342 4.462 4.120 -0.000 0.000 0.293 97 V C -0.447 175.649 176.094 0.004 0.000 1.027 97 V CA -0.757 61.546 62.300 0.005 0.000 0.862 97 V CB 1.474 33.297 31.823 0.001 0.000 1.008 97 V HN 0.593 nan 8.190 nan 0.000 0.428 98 L N 5.381 126.608 121.223 0.007 0.000 2.265 98 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 98 L C 0.697 177.570 176.870 0.005 0.000 1.058 98 L CA -0.569 54.275 54.840 0.006 0.000 0.809 98 L CB 1.177 43.242 42.059 0.009 0.000 1.179 98 L HN 0.621 nan 8.230 nan 0.000 0.429 99 K N 3.439 123.841 120.400 0.003 0.000 2.187 99 K HA 0.403 4.723 4.320 -0.000 0.000 0.247 99 K C -0.596 176.007 176.600 0.004 0.000 1.019 99 K CA -0.562 55.727 56.287 0.003 0.000 0.893 99 K CB 1.041 33.542 32.500 0.002 0.000 1.025 99 K HN 0.283 nan 8.250 nan 0.000 0.500 100 L N -0.299 120.926 121.223 0.003 0.000 2.303 100 L HA 0.517 4.857 4.340 -0.000 0.000 0.256 100 L C -0.566 176.306 176.870 0.003 0.000 1.034 100 L CA -0.827 54.015 54.840 0.004 0.000 0.832 100 L CB 1.885 43.947 42.059 0.004 0.000 1.403 100 L HN 0.856 nan 8.230 nan 0.000 0.419 101 A N 0.635 123.457 122.820 0.003 0.000 2.306 101 A HA 0.691 5.011 4.320 -0.000 0.000 0.330 101 A C -0.811 176.775 177.584 0.003 0.000 1.146 101 A CA -0.179 51.860 52.037 0.003 0.000 0.827 101 A CB 0.665 19.667 19.000 0.003 0.000 1.178 101 A HN 0.790 nan 8.150 nan 0.000 0.490 102 E N -0.360 119.841 120.200 0.003 0.000 7.597 102 E HA -0.140 4.210 4.350 -0.000 0.000 0.453 102 E C -0.520 176.081 176.600 0.002 0.000 0.390 102 E CA 0.319 56.721 56.400 0.002 0.000 0.710 102 E CB -0.199 29.503 29.700 0.003 0.000 0.966 102 E HN 0.778 nan 8.360 nan 0.000 0.263 103 R N 1.539 122.040 120.500 0.002 0.000 2.515 103 R HA 0.523 4.863 4.340 -0.000 0.000 0.209 103 R C 0.085 176.387 176.300 0.002 0.000 1.255 103 R CA -0.578 55.523 56.100 0.002 0.000 1.006 103 R CB 0.247 30.548 30.300 0.002 0.000 1.839 103 R HN 0.319 nan 8.270 nan 0.000 0.514 104 R N 1.072 121.573 120.500 0.002 0.000 2.216 104 R HA 0.178 4.518 4.340 -0.000 0.000 0.332 104 R C -0.366 175.935 176.300 0.002 0.000 1.056 104 R CA -0.018 56.083 56.100 0.002 0.000 0.901 104 R CB 0.610 30.911 30.300 0.001 0.000 1.039 104 R HN 0.228 nan 8.270 nan 0.000 0.456 105 R N 2.724 123.225 120.500 0.002 0.000 2.808 105 R HA 0.041 4.381 4.340 -0.000 0.000 0.248 105 R C 0.335 176.637 176.300 0.002 0.000 1.539 105 R CA 0.746 56.848 56.100 0.002 0.000 1.071 105 R CB -0.033 30.268 30.300 0.002 0.000 1.172 105 R HN 0.985 nan 8.270 nan 0.000 0.579 106 G N 1.566 110.367 108.800 0.002 0.000 4.199 106 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 106 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 106 G C -0.054 174.847 174.900 0.002 0.000 0.841 106 G CA 0.122 45.223 45.100 0.002 0.000 0.973 106 G HN 0.616 nan 8.290 nan 0.000 0.743 107 D N -1.936 118.465 120.400 0.002 0.000 2.456 107 D HA 0.190 4.830 4.640 -0.000 0.000 0.530 107 D C 1.400 177.701 176.300 0.002 0.000 1.034 107 D CA 1.039 55.040 54.000 0.002 0.000 1.092 107 D CB -0.931 39.870 40.800 0.002 0.000 1.552 107 D HN 1.468 nan 8.370 nan 0.000 0.388 108 G N 0.740 109.541 108.800 0.002 0.000 2.249 108 G HA2 0.071 4.031 3.960 -0.000 0.000 0.273 108 G HA3 0.071 4.031 3.960 -0.000 0.000 0.273 108 G C 0.412 175.313 174.900 0.002 0.000 1.036 108 G CA 0.348 45.449 45.100 0.002 0.000 0.824 108 G HN 1.108 nan 8.290 nan 0.000 0.504 109 A N 0.930 123.751 122.820 0.002 0.000 2.260 109 A HA 0.774 5.094 4.320 -0.000 0.000 0.308 109 A C -1.462 176.123 177.584 0.002 0.000 1.254 109 A CA -1.453 50.585 52.037 0.002 0.000 0.874 109 A CB 1.169 20.170 19.000 0.002 0.000 1.153 109 A HN 0.242 nan 8.150 nan 0.000 0.527 110 P HA 0.309 nan 4.420 nan 0.000 0.276 110 P C -0.460 176.841 177.300 0.002 0.000 1.235 110 P CA 0.114 63.215 63.100 0.002 0.000 0.772 110 P CB 1.034 32.735 31.700 0.002 0.000 0.871 111 L N 2.378 123.602 121.223 0.002 0.000 2.578 111 L HA 0.881 5.221 4.340 -0.000 0.000 0.259 111 L C 0.715 177.586 176.870 0.002 0.000 1.082 111 L CA -0.772 54.069 54.840 0.002 0.000 0.843 111 L CB 0.967 43.027 42.059 0.001 0.000 1.535 111 L HN 0.477 nan 8.230 nan 0.000 0.510 112 A N 0.173 122.994 122.820 0.002 0.000 2.511 112 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 112 A C -2.132 175.455 177.584 0.004 0.000 1.098 112 A CA -0.457 51.582 52.037 0.003 0.000 0.643 112 A CB 1.282 20.284 19.000 0.002 0.000 1.302 112 A HN 0.498 nan 8.150 nan 0.000 0.446 113 L N 0.306 121.533 121.223 0.006 0.000 2.356 113 L HA 0.824 5.164 4.340 -0.000 0.000 0.277 113 L C -1.552 175.325 176.870 0.011 0.000 0.996 113 L CA -0.537 54.308 54.840 0.009 0.000 0.822 113 L CB 1.886 43.952 42.059 0.012 0.000 1.256 113 L HN 0.518 nan 8.230 nan 0.000 0.413 114 V N 4.992 124.913 119.914 0.013 0.000 2.328 114 V HA 0.395 4.515 4.120 -0.000 0.000 0.278 114 V C -0.025 176.084 176.094 0.025 0.000 1.021 114 V CA -0.411 61.898 62.300 0.015 0.000 0.838 114 V CB 1.348 33.177 31.823 0.011 0.000 0.999 114 V HN 0.874 nan 8.190 nan 0.000 0.447 115 E N 3.626 123.843 120.200 0.028 0.000 2.242 115 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 115 E C 0.845 177.474 176.600 0.048 0.000 1.002 115 E CA -0.536 55.889 56.400 0.040 0.000 0.841 115 E CB 1.730 31.453 29.700 0.039 0.000 1.109 115 E HN 0.652 nan 8.360 nan 0.000 0.394 116 L N 4.268 125.529 121.223 0.065 0.000 1.944 116 L HA -0.047 4.293 4.340 -0.000 0.000 0.218 116 L C 0.239 177.159 176.870 0.084 0.000 1.075 116 L CA 1.488 56.373 54.840 0.075 0.000 0.767 116 L CB 0.167 42.293 42.059 0.110 0.000 0.890 116 L HN 0.499 nan 8.230 nan 0.000 0.434 117 V N -1.163 118.824 119.914 0.122 0.000 2.350 117 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 117 V C -1.636 174.574 176.094 0.193 0.000 1.753 117 V CA -0.428 61.955 62.300 0.137 0.000 0.765 117 V CB 1.128 33.029 31.823 0.130 0.000 1.290 117 V HN 0.714 nan 8.190 nan 0.000 0.372 118 E N 0.000 120.275 120.200 0.124 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.451 56.400 0.085 0.000 0.976 118 E CB 0.000 29.737 29.700 0.061 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440