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 3cma_1_O DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 K N 1.643 122.050 120.400 0.012 0.000 2.154 2 K HA 0.528 4.848 4.320 -0.000 0.000 0.264 2 K C 0.760 177.365 176.600 0.009 0.000 1.008 2 K CA -0.417 55.879 56.287 0.014 0.000 0.937 2 K CB 0.991 33.507 32.500 0.027 0.000 1.002 2 K HN 0.779 nan 8.250 nan 0.000 0.469 3 T N 0.195 114.753 114.554 0.008 0.000 3.045 3 T HA -0.047 4.303 4.350 -0.000 0.000 0.239 3 T C 0.624 175.328 174.700 0.007 0.000 1.008 3 T CA 0.154 62.257 62.100 0.005 0.000 1.143 3 T CB -0.053 68.816 68.868 0.002 0.000 0.894 3 T HN 0.463 nan 8.240 nan 0.000 0.451 4 N N 2.836 121.543 118.700 0.010 0.000 2.429 4 N HA 0.050 4.790 4.740 -0.000 0.000 0.271 4 N C -2.121 173.395 175.510 0.010 0.000 1.272 4 N CA -1.555 51.502 53.050 0.011 0.000 0.921 4 N CB 1.388 39.884 38.487 0.016 0.000 1.128 4 N HN 0.035 nan 8.380 nan 0.000 0.481 5 P HA -0.149 nan 4.420 nan 0.000 0.216 5 P C 1.032 178.333 177.300 0.003 0.000 1.150 5 P CA 1.415 64.517 63.100 0.004 0.000 0.843 5 P CB 0.291 31.993 31.700 0.003 0.000 0.787 6 R N -0.972 119.530 120.500 0.003 0.000 2.066 6 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 6 R C 2.230 178.529 176.300 -0.001 0.000 1.131 6 R CA 1.052 57.152 56.100 -0.000 0.000 0.955 6 R CB -1.558 28.743 30.300 0.002 0.000 0.851 6 R HN 0.189 nan 8.270 nan 0.000 0.432 7 L N 1.225 122.453 121.223 0.007 0.000 2.187 7 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 7 L C 2.039 178.914 176.870 0.008 0.000 1.100 7 L CA 1.656 56.502 54.840 0.011 0.000 0.765 7 L CB -0.242 41.836 42.059 0.032 0.000 0.904 7 L HN 0.015 nan 8.230 nan 0.000 0.437 8 S N -1.320 114.385 115.700 0.007 0.000 2.357 8 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 8 S C 1.974 176.572 174.600 -0.003 0.000 1.031 8 S CA 1.277 59.480 58.200 0.006 0.000 0.982 8 S CB -0.163 63.040 63.200 0.006 0.000 0.853 8 S HN 0.560 nan 8.310 nan 0.000 0.458 9 S N 1.961 117.657 115.700 -0.008 0.000 2.356 9 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 9 S C 1.849 176.433 174.600 -0.026 0.000 1.032 9 S CA 1.037 59.228 58.200 -0.015 0.000 1.005 9 S CB -0.604 62.586 63.200 -0.016 0.000 0.867 9 S HN 0.366 nan 8.310 nan 0.000 0.449 10 L N 2.283 123.488 121.223 -0.030 0.000 2.021 10 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 10 L C 1.926 178.768 176.870 -0.047 0.000 1.074 10 L CA 1.737 56.548 54.840 -0.049 0.000 0.760 10 L CB -0.762 41.270 42.059 -0.045 0.000 0.889 10 L HN 0.322 nan 8.230 nan 0.000 0.433 11 I N -0.634 119.921 120.570 -0.025 0.000 2.226 11 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 11 I C 2.595 178.706 176.117 -0.009 0.000 1.100 11 I CA 1.102 62.394 61.300 -0.012 0.000 1.374 11 I CB -0.700 37.301 38.000 0.002 0.000 1.057 11 I HN 0.418 nan 8.210 nan 0.000 0.413 12 A N 0.843 123.656 122.820 -0.011 0.000 1.865 12 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 12 A C 1.998 179.572 177.584 -0.017 0.000 1.191 12 A CA 2.138 54.170 52.037 -0.008 0.000 0.623 12 A CB -0.680 18.315 19.000 -0.009 0.000 0.826 12 A HN 0.352 nan 8.150 nan 0.000 0.444 13 D N 0.058 120.437 120.400 -0.035 0.000 2.104 13 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 13 D C 1.968 178.227 176.300 -0.068 0.000 0.994 13 D CA 1.169 55.136 54.000 -0.056 0.000 0.830 13 D CB -0.476 40.276 40.800 -0.081 0.000 0.959 13 D HN 0.429 nan 8.370 nan 0.000 0.452 14 L N 0.617 121.795 121.223 -0.075 0.000 2.081 14 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 14 L C 2.433 179.330 176.870 0.046 0.000 1.080 14 L CA 1.322 56.132 54.840 -0.050 0.000 0.754 14 L CB -0.193 41.861 42.059 -0.008 0.000 0.893 14 L HN 0.021 nan 8.230 nan 0.000 0.433 15 K N -1.022 119.397 120.400 0.032 0.000 2.025 15 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 15 K C 2.372 179.000 176.600 0.047 0.000 1.049 15 K CA 1.485 57.800 56.287 0.047 0.000 0.933 15 K CB -0.264 32.253 32.500 0.029 0.000 0.714 15 K HN 0.112 nan 8.250 nan 0.000 0.438 16 S N 0.773 116.487 115.700 0.024 0.000 2.370 16 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 16 S C 2.073 176.698 174.600 0.043 0.000 1.033 16 S CA 1.441 59.655 58.200 0.023 0.000 1.011 16 S CB -0.241 62.961 63.200 0.004 0.000 0.852 16 S HN 0.380 nan 8.310 nan 0.000 0.457 17 A N 1.375 124.224 122.820 0.048 0.000 1.877 17 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 17 A C 2.494 180.189 177.584 0.186 0.000 1.186 17 A CA 1.921 54.020 52.037 0.104 0.000 0.620 17 A CB -1.463 17.569 19.000 0.054 0.000 0.822 17 A HN 0.812 nan 8.150 nan 0.000 0.443 18 A N -0.396 122.547 122.820 0.204 0.000 1.978 18 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 18 A C 2.254 179.892 177.584 0.090 0.000 1.170 18 A CA 1.686 53.824 52.037 0.168 0.000 0.636 18 A CB -0.367 18.722 19.000 0.149 0.000 0.810 18 A HN 0.603 nan 8.150 nan 0.000 0.448 19 R N -1.026 119.518 120.500 0.073 0.000 2.064 19 R HA 0.062 4.402 4.340 -0.000 0.000 0.221 19 R C 2.531 178.856 176.300 0.043 0.000 1.136 19 R CA 1.280 57.407 56.100 0.046 0.000 0.980 19 R CB -0.360 29.961 30.300 0.036 0.000 0.876 19 R HN 0.439 nan 8.270 nan 0.000 0.437 20 S N 0.670 116.398 115.700 0.048 0.000 2.335 20 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 20 S C 1.042 175.671 174.600 0.049 0.000 1.032 20 S CA 0.774 58.999 58.200 0.041 0.000 0.985 20 S CB 0.030 63.252 63.200 0.036 0.000 0.896 20 S HN 0.160 nan 8.310 nan 0.000 0.445 21 S N 0.262 116.005 115.700 0.072 0.000 2.655 21 S HA 0.447 4.917 4.470 -0.000 0.000 0.265 21 S C 1.284 175.923 174.600 0.065 0.000 1.240 21 S CA -0.293 57.954 58.200 0.078 0.000 0.986 21 S CB 0.823 64.096 63.200 0.122 0.000 0.985 21 S HN 0.475 nan 8.310 nan 0.000 0.562 22 G N 0.118 108.945 108.800 0.045 0.000 3.155 22 G HA2 0.319 4.279 3.960 -0.000 0.000 0.213 22 G HA3 0.319 4.279 3.960 -0.000 0.000 0.213 22 G C 0.544 175.435 174.900 -0.014 0.000 1.196 22 G CA -0.201 44.907 45.100 0.013 0.000 0.846 22 G HN 0.765 nan 8.290 nan 0.000 0.516 23 G N -0.570 108.240 108.800 0.017 0.000 2.343 23 G HA2 0.444 4.404 3.960 -0.000 0.000 0.254 23 G HA3 0.444 4.404 3.960 -0.000 0.000 0.254 23 G C 0.766 175.615 174.900 -0.086 0.000 1.277 23 G CA 0.354 45.405 45.100 -0.081 0.000 0.909 23 G HN 0.355 nan 8.290 nan 0.000 0.502 24 A N 2.011 124.725 122.820 -0.177 0.000 2.259 24 A HA 0.272 4.592 4.320 -0.000 0.000 0.213 24 A C 2.226 179.721 177.584 -0.148 0.000 1.209 24 A CA 1.079 53.045 52.037 -0.117 0.000 0.910 24 A CB 0.041 18.976 19.000 -0.107 0.000 0.946 24 A HN 1.144 nan 8.150 nan 0.000 0.497 25 V N -3.731 115.997 119.914 -0.311 0.000 2.346 25 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 25 V C 2.128 178.162 176.094 -0.101 0.000 1.037 25 V CA 1.270 63.382 62.300 -0.314 0.000 1.029 25 V CB -1.673 29.794 31.823 -0.594 0.000 0.663 25 V HN 0.664 nan 8.190 nan 0.000 0.454 26 W N 1.697 122.988 121.300 -0.015 0.000 2.318 26 W HA -0.040 4.620 4.660 -0.000 0.000 0.313 26 W C 2.696 179.204 176.519 -0.019 0.000 1.221 26 W CA 0.727 58.063 57.345 -0.015 0.000 1.266 26 W CB -0.816 28.639 29.460 -0.009 0.000 1.150 26 W HN 0.378 nan 8.180 nan 0.000 0.496 27 G N -0.389 108.534 108.800 0.205 0.000 2.443 27 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 27 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 27 G C 0.837 175.775 174.900 0.065 0.000 1.131 27 G CA 1.468 46.633 45.100 0.108 0.000 0.775 27 G HN 0.249 nan 8.290 nan 0.000 0.547 28 D N -0.177 120.248 120.400 0.043 0.000 2.075 28 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 28 D C 2.694 179.012 176.300 0.029 0.000 0.985 28 D CA 1.020 55.028 54.000 0.014 0.000 0.834 28 D CB -0.093 40.694 40.800 -0.023 0.000 0.987 28 D HN 0.046 nan 8.370 nan 0.000 0.452 29 V N 0.919 120.870 119.914 0.062 0.000 2.370 29 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 29 V C 2.440 178.551 176.094 0.029 0.000 1.068 29 V CA 1.963 64.300 62.300 0.062 0.000 1.061 29 V CB -0.946 30.976 31.823 0.165 0.000 0.656 29 V HN 0.354 nan 8.190 nan 0.000 0.455 30 A N -0.763 122.092 122.820 0.059 0.000 1.902 30 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 30 A C 2.199 179.793 177.584 0.017 0.000 1.181 30 A CA 1.827 53.883 52.037 0.032 0.000 0.623 30 A CB -0.462 18.568 19.000 0.051 0.000 0.818 30 A HN 0.620 nan 8.150 nan 0.000 0.443 31 E N -1.042 119.170 120.200 0.021 0.000 2.153 31 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 31 E C 2.266 178.876 176.600 0.016 0.000 0.988 31 E CA 1.182 57.593 56.400 0.018 0.000 0.811 31 E CB -0.056 29.654 29.700 0.016 0.000 0.746 31 E HN 0.480 nan 8.360 nan 0.000 0.466 32 R N 1.263 121.761 120.500 -0.004 0.000 2.075 32 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 32 R C 1.982 178.251 176.300 -0.051 0.000 1.114 32 R CA 1.090 57.181 56.100 -0.014 0.000 0.972 32 R CB -0.663 29.611 30.300 -0.042 0.000 0.869 32 R HN 0.140 nan 8.270 nan 0.000 0.437 33 L N 0.531 121.668 121.223 -0.143 0.000 2.191 33 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 33 L C 1.984 178.913 176.870 0.098 0.000 1.103 33 L CA 1.427 56.128 54.840 -0.232 0.000 0.769 33 L CB -0.448 41.505 42.059 -0.176 0.000 0.908 33 L HN 0.347 nan 8.230 nan 0.000 0.438 34 E N 0.098 120.341 120.200 0.073 0.000 2.347 34 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 34 E C 0.512 177.182 176.600 0.116 0.000 1.008 34 E CA 0.353 56.804 56.400 0.085 0.000 0.852 34 E CB 0.287 30.015 29.700 0.047 0.000 0.783 34 E HN 0.442 nan 8.360 nan 0.000 0.505 35 K N 1.120 121.619 120.400 0.164 0.000 2.138 35 K HA 0.179 4.499 4.320 -0.000 0.000 0.251 35 K C -2.517 174.155 176.600 0.119 0.000 1.015 35 K CA -1.889 54.480 56.287 0.137 0.000 0.917 35 K CB 0.157 32.735 32.500 0.130 0.000 1.021 35 K HN -0.204 nan 8.250 nan 0.000 0.485 36 P HA -0.027 nan 4.420 nan 0.000 0.265 36 P C -0.020 177.069 177.300 -0.351 0.000 1.187 36 P CA 0.357 63.386 63.100 -0.117 0.000 0.766 36 P CB 0.464 32.125 31.700 -0.065 0.000 0.820 37 R N 2.858 123.063 120.500 -0.492 0.000 2.133 37 R HA -0.237 4.103 4.340 -0.000 0.000 0.247 37 R C 2.146 178.225 176.300 -0.368 0.000 1.151 37 R CA 1.818 57.493 56.100 -0.708 0.000 0.971 37 R CB -0.413 29.683 30.300 -0.341 0.000 0.866 37 R HN 0.572 nan 8.270 nan 0.000 0.447 38 R N 0.314 120.701 120.500 -0.187 0.000 2.241 38 R HA -0.054 4.286 4.340 -0.000 0.000 0.224 38 R C 1.511 177.790 176.300 -0.035 0.000 1.101 38 R CA 1.709 57.759 56.100 -0.083 0.000 0.995 38 R CB -0.453 29.815 30.300 -0.054 0.000 0.870 38 R HN 0.186 nan 8.270 nan 0.000 0.463 39 T N -2.903 111.635 114.554 -0.026 0.000 3.086 39 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 39 T C 0.316 175.122 174.700 0.176 0.000 1.074 39 T CA -0.427 61.711 62.100 0.064 0.000 0.988 39 T CB -0.295 68.618 68.868 0.075 0.000 0.988 39 T HN 0.341 nan 8.240 nan 0.000 0.530 40 H N 1.046 120.113 119.070 -0.006 0.000 2.615 40 H HA 0.573 5.129 4.556 -0.000 0.000 0.363 40 H C 0.536 175.857 175.328 -0.012 0.000 1.148 40 H CA -0.819 55.223 56.048 -0.010 0.000 1.401 40 H CB 0.944 30.698 29.762 -0.014 0.000 1.461 40 H HN 0.401 nan 8.280 nan 0.000 0.588 41 A N 2.205 125.079 122.820 0.090 0.000 2.440 41 A HA 0.128 4.448 4.320 -0.000 0.000 0.251 41 A C -0.156 177.444 177.584 0.026 0.000 1.089 41 A CA -0.229 51.829 52.037 0.036 0.000 0.779 41 A CB 0.089 19.088 19.000 -0.000 0.000 1.022 41 A HN 0.826 nan 8.150 nan 0.000 0.492 42 E N 1.473 121.686 120.200 0.021 0.000 2.580 42 E HA 0.431 4.781 4.350 -0.000 0.000 0.248 42 E C -1.429 175.180 176.600 0.014 0.000 1.018 42 E CA -0.329 56.079 56.400 0.013 0.000 0.775 42 E CB 1.705 31.416 29.700 0.019 0.000 1.378 42 E HN 0.409 nan 8.360 nan 0.000 0.401 43 V N 2.156 122.074 119.914 0.007 0.000 2.555 43 V HA 0.389 4.509 4.120 -0.000 0.000 0.302 43 V C 0.138 176.247 176.094 0.026 0.000 1.038 43 V CA -1.142 61.171 62.300 0.021 0.000 0.887 43 V CB 1.724 33.564 31.823 0.027 0.000 0.991 43 V HN 0.540 nan 8.190 nan 0.000 0.434 44 N N 2.242 120.960 118.700 0.031 0.000 2.508 44 N HA 0.454 5.194 4.740 -0.000 0.000 0.285 44 N C 1.148 176.678 175.510 0.034 0.000 1.144 44 N CA -0.590 52.479 53.050 0.032 0.000 0.978 44 N CB 2.229 40.730 38.487 0.024 0.000 1.180 44 N HN 0.552 nan 8.380 nan 0.000 0.484 45 L N 0.697 121.942 121.223 0.037 0.000 2.089 45 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 45 L C 2.298 179.174 176.870 0.009 0.000 1.079 45 L CA 1.535 56.395 54.840 0.034 0.000 0.758 45 L CB -0.781 41.298 42.059 0.034 0.000 0.891 45 L HN 0.685 nan 8.230 nan 0.000 0.433 46 G N -0.377 108.422 108.800 -0.001 0.000 2.462 46 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.220 46 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.220 46 G C 1.817 176.681 174.900 -0.059 0.000 1.121 46 G CA 0.710 45.794 45.100 -0.028 0.000 0.758 46 G HN 0.333 nan 8.290 nan 0.000 0.559 47 R N -0.366 120.117 120.500 -0.028 0.000 2.140 47 R HA 0.235 4.575 4.340 -0.000 0.000 0.213 47 R C 2.386 178.672 176.300 -0.023 0.000 1.059 47 R CA 0.202 56.282 56.100 -0.032 0.000 1.000 47 R CB -0.129 30.211 30.300 0.067 0.000 0.910 47 R HN 0.398 nan 8.270 nan 0.000 0.455 48 I N 0.822 121.401 120.570 0.015 0.000 2.202 48 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 48 I C 2.223 178.338 176.117 -0.004 0.000 1.091 48 I CA 1.242 62.566 61.300 0.040 0.000 1.368 48 I CB -0.296 37.739 38.000 0.058 0.000 1.058 48 I HN 0.178 nan 8.210 nan 0.000 0.410 49 E N 1.489 121.670 120.200 -0.030 0.000 2.267 49 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 49 E C 2.157 178.691 176.600 -0.110 0.000 0.998 49 E CA 1.408 57.779 56.400 -0.048 0.000 0.830 49 E CB -0.208 29.465 29.700 -0.044 0.000 0.751 49 E HN 0.275 nan 8.360 nan 0.000 0.491 50 R N -1.478 118.887 120.500 -0.226 0.000 2.140 50 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 50 R C 0.797 176.789 176.300 -0.513 0.000 1.059 50 R CA 0.967 56.794 56.100 -0.455 0.000 1.000 50 R CB 0.102 29.940 30.300 -0.770 0.000 0.910 50 R HN 0.327 nan 8.270 nan 0.000 0.455 51 Y N -1.089 119.219 120.300 0.014 0.000 2.675 51 Y HA 0.460 5.010 4.550 -0.000 0.000 0.248 51 Y C 0.043 175.953 175.900 0.015 0.000 1.161 51 Y CA -0.732 57.375 58.100 0.012 0.000 1.203 51 Y CB 1.196 39.661 38.460 0.010 0.000 1.262 51 Y HN 0.016 nan 8.280 nan 0.000 0.544 52 A N 1.544 124.431 122.820 0.111 0.000 2.312 52 A HA 0.698 5.018 4.320 -0.000 0.000 0.328 52 A C -0.383 177.238 177.584 0.061 0.000 1.158 52 A CA -0.498 51.591 52.037 0.086 0.000 0.821 52 A CB 0.747 19.788 19.000 0.069 0.000 1.170 52 A HN 0.399 nan 8.150 nan 0.000 0.490 53 Q N 1.153 120.988 119.800 0.059 0.000 2.423 53 Q HA 0.600 4.940 4.340 -0.000 0.000 0.278 53 Q C -0.970 175.054 176.000 0.040 0.000 1.097 53 Q CA -0.809 55.021 55.803 0.045 0.000 0.809 53 Q CB 1.437 30.203 28.738 0.047 0.000 1.391 53 Q HN 0.667 nan 8.270 nan 0.000 0.428 54 E N 0.981 121.198 120.200 0.029 0.000 2.422 54 E HA -0.041 4.309 4.350 -0.000 0.000 0.260 54 E C -0.575 176.037 176.600 0.020 0.000 1.108 54 E CA 0.205 56.619 56.400 0.023 0.000 0.943 54 E CB 0.279 29.987 29.700 0.014 0.000 0.961 54 E HN 0.659 nan 8.360 nan 0.000 0.443 55 D N 1.352 121.761 120.400 0.014 0.000 2.837 55 D HA -0.211 4.429 4.640 -0.000 0.000 0.230 55 D C -0.483 175.826 176.300 0.016 0.000 1.152 55 D CA 1.297 55.296 54.000 -0.002 0.000 0.736 55 D CB -0.752 40.030 40.800 -0.030 0.000 1.084 55 D HN 0.509 nan 8.370 nan 0.000 0.429 56 E N 0.327 120.555 120.200 0.048 0.000 2.343 56 E HA 0.200 4.550 4.350 -0.000 0.000 0.260 56 E C -0.864 175.782 176.600 0.077 0.000 0.908 56 E CA -0.373 56.074 56.400 0.078 0.000 0.814 56 E CB 0.899 30.644 29.700 0.076 0.000 1.302 56 E HN -0.148 nan 8.360 nan 0.000 0.408 57 T N 2.441 117.049 114.554 0.090 0.000 2.902 57 T HA 0.064 4.414 4.350 -0.000 0.000 0.301 57 T C 0.148 174.906 174.700 0.097 0.000 1.012 57 T CA -0.062 62.099 62.100 0.102 0.000 1.151 57 T CB 0.667 69.617 68.868 0.137 0.000 0.946 57 T HN 0.196 nan 8.240 nan 0.000 0.542 58 V N 4.892 124.869 119.914 0.106 0.000 2.406 58 V HA 0.275 4.395 4.120 -0.000 0.000 0.272 58 V C 0.246 176.410 176.094 0.117 0.000 1.043 58 V CA -0.568 61.791 62.300 0.099 0.000 0.915 58 V CB 1.364 33.247 31.823 0.101 0.000 0.988 58 V HN 0.646 nan 8.190 nan 0.000 0.466 59 V N 6.129 126.102 119.914 0.098 0.000 2.384 59 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 59 V C -0.180 175.954 176.094 0.066 0.000 1.020 59 V CA -0.452 61.921 62.300 0.122 0.000 0.850 59 V CB 2.004 33.923 31.823 0.160 0.000 0.987 59 V HN 0.613 nan 8.190 nan 0.000 0.436 60 V N 8.324 128.258 119.914 0.034 0.000 2.313 60 V HA 0.339 4.459 4.120 -0.000 0.000 0.278 60 V C -1.763 174.305 176.094 -0.044 0.000 1.017 60 V CA -1.474 60.817 62.300 -0.016 0.000 0.823 60 V CB 2.064 33.851 31.823 -0.061 0.000 1.010 60 V HN 0.772 nan 8.190 nan 0.000 0.443 61 P HA 0.226 nan 4.420 nan 0.000 0.238 61 P C 0.406 177.624 177.300 -0.136 0.000 1.714 61 P CA 0.675 63.727 63.100 -0.081 0.000 0.908 61 P CB 0.453 32.113 31.700 -0.067 0.000 1.893 62 G N -0.071 108.659 108.800 -0.118 0.000 2.704 62 G HA2 0.249 4.209 3.960 -0.000 0.000 0.118 62 G HA3 0.249 4.209 3.960 -0.000 0.000 0.118 62 G C -1.654 173.174 174.900 -0.120 0.000 1.197 62 G CA -0.434 44.614 45.100 -0.088 0.000 1.152 62 G HN 0.213 nan 8.290 nan 0.000 0.571 63 K N -0.024 120.318 120.400 -0.097 0.000 2.371 63 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 63 K C -1.283 175.232 176.600 -0.141 0.000 0.934 63 K CA -0.565 55.632 56.287 -0.151 0.000 0.798 63 K CB 2.460 34.920 32.500 -0.068 0.000 1.204 63 K HN 0.265 nan 8.250 nan 0.000 0.427 64 V N 5.318 125.103 119.914 -0.215 0.000 2.427 64 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 64 V C -0.114 175.994 176.094 0.024 0.000 1.034 64 V CA -0.750 61.501 62.300 -0.083 0.000 0.893 64 V CB 1.115 32.901 31.823 -0.062 0.000 0.982 64 V HN 0.656 nan 8.190 nan 0.000 0.452 65 L N 3.045 124.291 121.223 0.038 0.000 2.330 65 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 65 L C 1.549 178.453 176.870 0.058 0.000 1.013 65 L CA -0.543 54.326 54.840 0.049 0.000 0.816 65 L CB 1.540 43.617 42.059 0.031 0.000 1.287 65 L HN 0.730 nan 8.230 nan 0.000 0.435 66 G N 0.361 109.193 108.800 0.054 0.000 2.776 66 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 66 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 66 G C 0.643 175.562 174.900 0.032 0.000 1.145 66 G CA -0.034 45.094 45.100 0.046 0.000 0.791 66 G HN 0.478 nan 8.290 nan 0.000 0.530 67 S N -0.029 115.687 115.700 0.027 0.000 2.572 67 S HA 0.512 4.982 4.470 -0.000 0.000 0.279 67 S C 0.879 175.488 174.600 0.015 0.000 1.341 67 S CA 0.603 58.814 58.200 0.019 0.000 1.043 67 S CB 0.595 63.804 63.200 0.016 0.000 0.887 67 S HN 1.324 nan 8.310 nan 0.000 0.516 68 G N 1.001 109.807 108.800 0.009 0.000 2.796 68 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.571 68 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.571 68 G C -1.070 173.832 174.900 0.003 0.000 1.370 68 G CA -0.555 44.547 45.100 0.003 0.000 0.856 68 G HN 0.936 nan 8.290 nan 0.000 0.538 69 V N 0.322 120.234 119.914 -0.004 0.000 2.495 69 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 69 V C 0.048 176.139 176.094 -0.005 0.000 1.031 69 V CA -0.567 61.731 62.300 -0.003 0.000 0.871 69 V CB 1.479 33.298 31.823 -0.006 0.000 0.988 69 V HN 1.132 nan 8.190 nan 0.000 0.432 70 L N 4.651 125.875 121.223 0.001 0.000 2.316 70 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 70 L C 0.594 177.464 176.870 0.001 0.000 1.006 70 L CA 0.705 55.547 54.840 0.003 0.000 0.836 70 L CB 1.524 43.593 42.059 0.016 0.000 1.221 70 L HN 0.717 nan 8.230 nan 0.000 0.418 71 Q N 2.559 122.357 119.800 -0.003 0.000 2.402 71 Q HA 0.201 4.541 4.340 -0.000 0.000 0.231 71 Q C -0.037 175.963 176.000 -0.000 0.000 0.888 71 Q CA 0.044 55.846 55.803 -0.003 0.000 0.938 71 Q CB 0.560 29.294 28.738 -0.006 0.000 1.086 71 Q HN 0.577 nan 8.270 nan 0.000 0.543 72 K N 1.850 122.251 120.400 0.001 0.000 2.440 72 K HA -0.037 4.283 4.320 -0.000 0.000 0.270 72 K C -0.313 176.293 176.600 0.009 0.000 0.980 72 K CA 0.285 56.576 56.287 0.005 0.000 0.953 72 K CB 0.277 32.782 32.500 0.009 0.000 0.925 72 K HN -0.079 nan 8.250 nan 0.000 0.497 73 D N 2.354 122.760 120.400 0.010 0.000 2.557 73 D HA 0.167 4.807 4.640 -0.000 0.000 0.236 73 D C -0.865 175.445 176.300 0.016 0.000 1.154 73 D CA -0.577 53.429 54.000 0.009 0.000 0.985 73 D CB 0.093 40.896 40.800 0.005 0.000 1.010 73 D HN 0.271 nan 8.370 nan 0.000 0.516 74 V N -0.092 119.836 119.914 0.024 0.000 2.919 74 V HA 0.686 4.806 4.120 -0.000 0.000 0.316 74 V C 0.299 176.418 176.094 0.042 0.000 1.077 74 V CA -0.823 61.498 62.300 0.036 0.000 0.977 74 V CB 1.812 33.664 31.823 0.048 0.000 1.039 74 V HN 0.180 nan 8.190 nan 0.000 0.441 75 T N 2.614 117.200 114.554 0.054 0.000 2.832 75 T HA 0.495 4.845 4.350 -0.000 0.000 0.313 75 T C -0.258 174.504 174.700 0.103 0.000 1.035 75 T CA -0.104 62.033 62.100 0.062 0.000 0.950 75 T CB 0.657 69.561 68.868 0.059 0.000 0.984 75 T HN 0.646 nan 8.240 nan 0.000 0.486 76 V N 3.782 123.776 119.914 0.132 0.000 2.406 76 V HA 0.666 4.786 4.120 -0.000 0.000 0.272 76 V C 0.635 176.918 176.094 0.315 0.000 1.043 76 V CA -0.651 61.778 62.300 0.215 0.000 0.915 76 V CB 0.703 32.695 31.823 0.282 0.000 0.988 76 V HN 0.986 nan 8.190 nan 0.000 0.466 77 A N 4.266 127.240 122.820 0.257 0.000 0.000 77 A HA 1.074 5.394 4.320 -0.000 0.000 0.000 77 A C 0.068 177.748 177.584 0.161 0.000 0.000 77 A CA 0.052 52.246 52.037 0.262 0.000 0.000 77 A CB 1.623 20.749 19.000 0.210 0.000 0.000 77 A HN 1.723 nan 8.150 nan 0.000 0.000 78 A N -2.161 nan 122.820 nan 0.000 0.000 78 A HA 0.495 4.815 4.320 -0.000 0.000 0.000 78 A C 0.345 177.776 177.584 -0.255 0.000 0.000 78 A CA 0.221 52.042 52.037 -0.359 0.000 0.000 78 A CB -0.605 17.794 19.000 -1.003 0.000 0.000 78 A HN 1.334 nan 8.150 nan 0.000 0.000 79 V N 0.021 119.802 119.914 -0.221 0.000 2.548 79 V HA 0.159 4.279 4.120 -0.000 0.000 0.249 79 V C 0.651 176.677 176.094 -0.113 0.000 1.055 79 V CA 2.601 64.827 62.300 -0.123 0.000 1.065 79 V CB -0.753 31.012 31.823 -0.096 0.000 0.681 79 V HN 0.946 nan 8.190 nan 0.000 0.462 80 D N -2.383 117.869 120.400 -0.248 0.000 2.720 80 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 80 D C -1.635 174.476 176.300 -0.314 0.000 1.218 80 D CA -0.554 53.365 54.000 -0.136 0.000 0.748 80 D CB 1.118 41.907 40.800 -0.018 0.000 1.387 80 D HN -0.074 nan 8.370 nan 0.000 0.438 81 F N 1.004 120.963 119.950 0.015 0.000 2.522 81 F HA 0.527 5.054 4.527 -0.000 0.000 0.324 81 F C 1.028 176.836 175.800 0.014 0.000 1.077 81 F CA -0.861 57.148 58.000 0.015 0.000 0.944 81 F CB 1.899 40.907 39.000 0.013 0.000 1.175 81 F HN 0.249 nan 8.300 nan 0.000 0.468 82 S N 0.439 116.251 115.700 0.187 0.000 2.589 82 S HA 0.324 4.794 4.470 -0.000 0.000 0.265 82 S C 1.302 175.974 174.600 0.119 0.000 1.342 82 S CA -0.219 58.049 58.200 0.114 0.000 1.005 82 S CB 1.030 64.278 63.200 0.079 0.000 0.909 82 S HN 0.927 nan 8.310 nan 0.000 0.555 83 G N 0.731 109.575 108.800 0.074 0.000 2.440 83 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 83 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 83 G C 1.248 176.173 174.900 0.041 0.000 1.154 83 G CA 1.288 46.418 45.100 0.051 0.000 0.767 83 G HN 0.736 nan 8.290 nan 0.000 0.552 84 T N 1.754 116.334 114.554 0.044 0.000 2.588 84 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 84 T C 2.839 177.567 174.700 0.046 0.000 1.069 84 T CA 1.963 64.084 62.100 0.036 0.000 1.172 84 T CB -0.751 68.138 68.868 0.035 0.000 0.863 84 T HN 0.402 nan 8.240 nan 0.000 0.408 85 A N 1.405 124.272 122.820 0.078 0.000 1.909 85 A HA -0.341 3.979 4.320 -0.000 0.000 0.221 85 A C 2.168 179.804 177.584 0.088 0.000 1.223 85 A CA 2.747 54.853 52.037 0.115 0.000 0.658 85 A CB -1.115 18.000 19.000 0.192 0.000 0.831 85 A HN 0.707 nan 8.150 nan 0.000 0.462 86 E N -1.472 118.765 120.200 0.061 0.000 2.070 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 86 E C 2.084 178.625 176.600 -0.097 0.000 1.004 86 E CA 1.901 58.227 56.400 -0.124 0.000 0.805 86 E CB -0.265 29.349 29.700 -0.143 0.000 0.744 86 E HN 0.610 nan 8.360 nan 0.000 0.451 87 T N 0.648 115.178 114.554 -0.040 0.000 2.588 87 T HA -0.155 4.195 4.350 -0.000 0.000 0.261 87 T C 1.686 176.371 174.700 -0.024 0.000 1.069 87 T CA 1.597 63.677 62.100 -0.033 0.000 1.172 87 T CB -0.230 68.629 68.868 -0.014 0.000 0.863 87 T HN 0.164 nan 8.240 nan 0.000 0.408 88 K N 0.385 120.783 120.400 -0.005 0.000 2.107 88 K HA -0.157 4.163 4.320 -0.000 0.000 0.211 88 K C 2.211 178.810 176.600 -0.003 0.000 1.049 88 K CA 1.466 57.755 56.287 0.002 0.000 0.927 88 K CB -0.469 32.041 32.500 0.016 0.000 0.714 88 K HN 0.382 nan 8.250 nan 0.000 0.452 89 I N 1.054 121.620 120.570 -0.007 0.000 2.163 89 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 89 I C 1.713 177.807 176.117 -0.037 0.000 1.081 89 I CA 1.168 62.461 61.300 -0.013 0.000 1.353 89 I CB -0.268 37.724 38.000 -0.014 0.000 1.054 89 I HN 0.111 nan 8.210 nan 0.000 0.407 90 D N 0.618 120.977 120.400 -0.068 0.000 2.265 90 D HA -0.190 4.450 4.640 -0.000 0.000 0.208 90 D C 2.191 178.468 176.300 -0.039 0.000 0.977 90 D CA 0.977 54.937 54.000 -0.066 0.000 0.871 90 D CB -0.142 40.609 40.800 -0.083 0.000 0.925 90 D HN 0.486 nan 8.370 nan 0.000 0.485 91 Q N -0.094 119.690 119.800 -0.028 0.000 1.993 91 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 91 Q C 2.329 178.321 176.000 -0.014 0.000 0.984 91 Q CA 1.647 57.439 55.803 -0.018 0.000 0.837 91 Q CB -0.024 28.706 28.738 -0.013 0.000 0.902 91 Q HN 0.365 nan 8.270 nan 0.000 0.423 92 V N -3.978 115.930 119.914 -0.010 0.000 3.650 92 V HA 0.385 4.505 4.120 -0.000 0.000 0.271 92 V C 0.709 176.801 176.094 -0.005 0.000 1.281 92 V CA 0.781 63.078 62.300 -0.006 0.000 1.120 92 V CB 0.391 32.212 31.823 -0.002 0.000 0.856 92 V HN 0.315 nan 8.190 nan 0.000 0.443 93 G N 0.237 109.032 108.800 -0.009 0.000 3.111 93 G HA2 0.579 4.539 3.960 -0.000 0.000 0.158 93 G HA3 0.579 4.539 3.960 -0.000 0.000 0.158 93 G C -1.199 173.689 174.900 -0.020 0.000 1.161 93 G CA 0.163 45.259 45.100 -0.006 0.000 1.025 93 G HN 0.424 nan 8.290 nan 0.000 0.619 94 E N -0.672 119.516 120.200 -0.020 0.000 2.311 94 E HA 0.570 4.920 4.350 -0.000 0.000 0.281 94 E C -0.966 175.591 176.600 -0.072 0.000 0.905 94 E CA -0.822 55.550 56.400 -0.048 0.000 0.778 94 E CB 1.740 31.424 29.700 -0.027 0.000 1.240 94 E HN 0.747 nan 8.360 nan 0.000 0.410 95 A N 3.359 126.063 122.820 -0.193 0.000 2.290 95 A HA 0.687 5.007 4.320 -0.000 0.000 0.310 95 A C -0.852 176.536 177.584 -0.328 0.000 1.202 95 A CA -0.413 51.371 52.037 -0.421 0.000 0.837 95 A CB 1.048 19.492 19.000 -0.926 0.000 1.139 95 A HN 0.361 nan 8.150 nan 0.000 0.509 96 V N 1.709 121.576 119.914 -0.078 0.000 3.007 96 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 96 V C 0.353 176.602 176.094 0.260 0.000 1.120 96 V CA -0.378 61.954 62.300 0.054 0.000 0.980 96 V CB 2.476 34.335 31.823 0.061 0.000 1.033 96 V HN 1.138 nan 8.190 nan 0.000 0.429 97 S N 2.788 118.588 115.700 0.167 0.000 2.565 97 S HA 0.341 4.811 4.470 -0.000 0.000 0.274 97 S C 0.783 175.413 174.600 0.049 0.000 1.309 97 S CA -0.451 57.843 58.200 0.156 0.000 1.043 97 S CB 1.038 64.290 63.200 0.087 0.000 0.939 97 S HN 0.487 nan 8.310 nan 0.000 0.504 98 L N 2.096 123.321 121.223 0.003 0.000 2.263 98 L HA -0.072 4.268 4.340 -0.000 0.000 0.216 98 L C 2.262 179.003 176.870 -0.215 0.000 1.111 98 L CA 1.683 56.454 54.840 -0.116 0.000 0.773 98 L CB -1.399 40.587 42.059 -0.122 0.000 0.906 98 L HN 0.775 nan 8.230 nan 0.000 0.439 99 E N -1.244 118.879 120.200 -0.129 0.000 2.107 99 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 99 E C 2.213 178.737 176.600 -0.127 0.000 0.982 99 E CA 0.819 57.136 56.400 -0.140 0.000 0.809 99 E CB -0.151 29.501 29.700 -0.079 0.000 0.756 99 E HN 0.553 nan 8.360 nan 0.000 0.459 100 Q N 0.268 120.023 119.800 -0.075 0.000 2.046 100 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 100 Q C 2.327 178.290 176.000 -0.061 0.000 0.975 100 Q CA 1.269 57.043 55.803 -0.049 0.000 0.836 100 Q CB -0.279 28.451 28.738 -0.013 0.000 0.896 100 Q HN 0.282 nan 8.270 nan 0.000 0.428 101 A N 1.521 124.299 122.820 -0.069 0.000 1.873 101 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 101 A C 2.116 179.596 177.584 -0.173 0.000 1.193 101 A CA 1.480 53.488 52.037 -0.048 0.000 0.629 101 A CB -0.894 18.098 19.000 -0.012 0.000 0.826 101 A HN 0.335 nan 8.150 nan 0.000 0.447 102 I N -0.676 119.612 120.570 -0.469 0.000 2.248 102 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 102 I C 2.613 178.600 176.117 -0.217 0.000 1.107 102 I CA 1.990 62.922 61.300 -0.613 0.000 1.373 102 I CB -0.309 37.312 38.000 -0.631 0.000 1.055 102 I HN 0.627 nan 8.210 nan 0.000 0.418 103 E N 1.205 121.326 120.200 -0.132 0.000 2.033 103 E HA -0.190 4.160 4.350 -0.000 0.000 0.189 103 E C 1.653 178.255 176.600 0.003 0.000 0.979 103 E CA 0.974 57.343 56.400 -0.052 0.000 0.802 103 E CB 0.042 29.715 29.700 -0.045 0.000 0.763 103 E HN 0.407 nan 8.360 nan 0.000 0.449 104 N N 1.129 119.838 118.700 0.016 0.000 2.609 104 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 104 N C 0.116 175.684 175.510 0.096 0.000 1.157 104 N CA 0.676 53.755 53.050 0.049 0.000 0.918 104 N CB 0.031 38.547 38.487 0.047 0.000 0.978 104 N HN 0.126 nan 8.380 nan 0.000 0.448 105 N N -0.748 118.035 118.700 0.140 0.000 2.820 105 N HA 0.076 4.815 4.740 -0.000 0.000 0.209 105 N C -2.315 173.419 175.510 0.374 0.000 1.406 105 N CA -0.884 52.306 53.050 0.235 0.000 0.916 105 N CB 0.651 39.314 38.487 0.294 0.000 1.532 105 N HN -0.110 nan 8.380 nan 0.000 0.559 106 P HA -0.088 nan 4.420 nan 0.000 0.219 106 P C 0.496 178.031 177.300 0.391 0.000 1.146 106 P CA 1.136 64.424 63.100 0.314 0.000 0.808 106 P CB 0.581 32.365 31.700 0.140 0.000 0.779 107 E N -0.220 120.119 120.200 0.231 0.000 2.418 107 E HA 0.142 4.492 4.350 -0.000 0.000 0.197 107 E C 1.305 177.912 176.600 0.012 0.000 1.026 107 E CA 0.649 57.116 56.400 0.111 0.000 0.862 107 E CB -1.236 28.505 29.700 0.068 0.000 0.799 107 E HN 0.255 nan 8.360 nan 0.000 0.518 108 G N 1.574 110.425 108.800 0.086 0.000 2.372 108 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.290 108 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.290 108 G C 0.015 174.748 174.900 -0.278 0.000 0.965 108 G CA 0.562 45.457 45.100 -0.341 0.000 1.263 108 G HN 0.335 nan 8.290 nan 0.000 0.498 109 S N 0.291 115.943 115.700 -0.080 0.000 2.578 109 S HA 0.700 5.170 4.470 -0.000 0.000 0.301 109 S C 0.375 174.983 174.600 0.014 0.000 1.091 109 S CA -0.333 57.814 58.200 -0.089 0.000 1.032 109 S CB 1.494 64.684 63.200 -0.018 0.000 1.064 109 S HN 0.974 nan 8.310 nan 0.000 0.508 110 H N -1.481 117.556 119.070 -0.055 0.000 2.748 110 H HA -0.115 4.441 4.556 0.000 0.000 0.322 110 H C -0.673 174.637 175.328 -0.029 0.000 1.208 110 H CA 0.848 56.877 56.048 -0.031 0.000 1.151 110 H CB -1.641 28.116 29.762 -0.007 0.000 1.505 110 H HN 0.647 nan 8.280 nan 0.000 0.429 111 V N 0.756 120.663 119.914 -0.012 0.000 2.841 111 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 111 V C -0.439 175.628 176.094 -0.044 0.000 1.090 111 V CA -0.968 61.321 62.300 -0.017 0.000 0.930 111 V CB 2.720 34.496 31.823 -0.078 0.000 1.014 111 V HN 0.410 nan 8.190 nan 0.000 0.425 112 R N 4.087 124.584 120.500 -0.003 0.000 2.494 112 R HA 0.733 5.073 4.340 -0.000 0.000 0.305 112 R C -1.684 174.617 176.300 0.001 0.000 0.959 112 R CA -0.333 55.764 56.100 -0.006 0.000 0.864 112 R CB 1.961 32.276 30.300 0.026 0.000 1.159 112 R HN 0.582 nan 8.270 nan 0.000 0.446 113 V N 6.367 126.268 119.914 -0.021 0.000 2.432 113 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 113 V C -0.150 175.944 176.094 0.000 0.000 1.043 113 V CA -0.394 61.899 62.300 -0.012 0.000 0.925 113 V CB 1.250 33.053 31.823 -0.033 0.000 0.985 113 V HN 0.610 nan 8.190 nan 0.000 0.466 114 I N 6.234 126.817 120.570 0.021 0.000 2.466 114 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 114 I C -0.012 176.123 176.117 0.030 0.000 1.026 114 I CA -0.477 60.846 61.300 0.039 0.000 1.078 114 I CB 1.872 39.922 38.000 0.084 0.000 1.249 114 I HN 0.780 nan 8.210 nan 0.000 0.429 115 R N 0.000 120.516 120.500 0.027 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.114 56.100 0.023 0.000 0.921 115 R CB 0.000 30.305 30.300 0.008 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535