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 2qpf_1_A DATA FIRST_RESID 8 DATA SEQUENCE SKXPLMVKVL DAVRGSPAVD VAVKVFKKTS EGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFVEG VYRVELDTKS YWKTLGISPF HEFADVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.694 174.600 0.157 0.000 1.055 8 S CA 0.000 58.245 58.200 0.075 0.000 1.107 8 S CB 0.000 63.218 63.200 0.030 0.000 0.593 12 L N 2.565 123.642 121.223 -0.243 0.000 2.555 12 L HA 0.600 4.939 4.340 -0.001 0.000 0.264 12 L C -0.947 175.825 176.870 -0.163 0.000 0.972 12 L CA -0.563 54.131 54.840 -0.243 0.000 0.876 12 L CB 1.379 43.078 42.059 -0.601 0.000 1.216 12 L HN 0.049 nan 8.230 nan 0.000 0.415 13 M N 4.201 123.740 119.600 -0.101 0.000 2.602 13 M HA 0.831 5.311 4.480 -0.001 0.000 0.312 13 M C -1.106 175.110 176.300 -0.140 0.000 1.181 13 M CA -1.127 54.086 55.300 -0.145 0.000 0.910 13 M CB 2.233 34.753 32.600 -0.133 0.000 1.723 13 M HN 0.144 nan 8.290 nan 0.000 0.459 14 V N 1.740 121.539 119.914 -0.192 0.000 2.604 14 V HA 0.562 4.681 4.120 -0.001 0.000 0.305 14 V C -0.562 175.426 176.094 -0.178 0.000 1.043 14 V CA -0.767 61.442 62.300 -0.153 0.000 0.888 14 V CB 2.081 33.824 31.823 -0.135 0.000 0.995 14 V HN 0.799 nan 8.190 nan 0.000 0.429 15 K N 3.435 123.759 120.400 -0.127 0.000 2.443 15 K HA 0.837 5.156 4.320 -0.001 0.000 0.252 15 K C -1.688 174.854 176.600 -0.096 0.000 0.933 15 K CA -0.733 55.488 56.287 -0.110 0.000 0.792 15 K CB 2.748 35.203 32.500 -0.075 0.000 1.185 15 K HN 0.417 nan 8.250 nan 0.000 0.425 16 V N 4.017 123.867 119.914 -0.108 0.000 2.686 16 V HA 0.484 4.603 4.120 -0.001 0.000 0.306 16 V C -0.660 175.365 176.094 -0.115 0.000 1.065 16 V CA -0.922 61.301 62.300 -0.128 0.000 0.894 16 V CB 1.806 33.507 31.823 -0.204 0.000 1.004 16 V HN 0.629 nan 8.190 nan 0.000 0.424 17 L N 2.784 123.957 121.223 -0.082 0.000 2.341 17 L HA 0.667 5.007 4.340 -0.001 0.000 0.267 17 L C -0.862 175.990 176.870 -0.030 0.000 1.009 17 L CA -0.589 54.225 54.840 -0.044 0.000 0.819 17 L CB 2.300 44.360 42.059 0.001 0.000 1.323 17 L HN 0.591 nan 8.230 nan 0.000 0.425 18 D N 0.979 121.388 120.400 0.015 0.000 2.349 18 D HA 0.368 5.007 4.640 -0.001 0.000 0.232 18 D C 0.328 176.731 176.300 0.171 0.000 1.071 18 D CA -0.323 53.740 54.000 0.104 0.000 0.832 18 D CB 2.259 43.129 40.800 0.117 0.000 1.086 18 D HN 0.602 nan 8.370 nan 0.000 0.504 19 A N 3.325 126.286 122.820 0.235 0.000 2.169 19 A HA 0.039 4.358 4.320 -0.001 0.000 0.212 19 A C 1.881 179.582 177.584 0.195 0.000 1.153 19 A CA 0.429 52.578 52.037 0.187 0.000 0.756 19 A CB 0.153 19.256 19.000 0.171 0.000 0.813 19 A HN 0.481 nan 8.150 nan 0.000 0.471 20 V N -0.392 119.694 119.914 0.286 0.000 2.446 20 V HA -0.096 4.023 4.120 -0.001 0.000 0.244 20 V C 2.398 178.603 176.094 0.184 0.000 1.039 20 V CA 1.771 64.215 62.300 0.241 0.000 1.045 20 V CB -0.545 31.481 31.823 0.338 0.000 0.681 20 V HN 0.520 nan 8.190 nan 0.000 0.459 21 R N 0.005 120.621 120.500 0.193 0.000 2.254 21 R HA 0.278 4.617 4.340 -0.001 0.000 0.195 21 R C 1.369 177.728 176.300 0.097 0.000 0.957 21 R CA 0.635 56.815 56.100 0.133 0.000 1.024 21 R CB 0.221 30.598 30.300 0.128 0.000 0.952 21 R HN 0.526 nan 8.270 nan 0.000 0.484 22 G N 2.068 110.928 108.800 0.099 0.000 2.324 22 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.292 22 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.292 22 G C -0.198 174.737 174.900 0.058 0.000 1.079 22 G CA 0.514 45.657 45.100 0.072 0.000 1.026 22 G HN 0.453 nan 8.290 nan 0.000 0.506 23 S N -1.699 114.037 115.700 0.060 0.000 2.615 23 S HA 0.863 5.332 4.470 -0.001 0.000 0.269 23 S C -3.186 171.433 174.600 0.032 0.000 1.161 23 S CA -1.313 56.913 58.200 0.045 0.000 0.817 23 S CB 2.588 65.818 63.200 0.050 0.000 1.131 23 S HN 0.124 nan 8.310 nan 0.000 0.467 24 P HA 0.357 nan 4.420 nan 0.000 0.269 24 P C -0.944 176.348 177.300 -0.014 0.000 1.215 24 P CA -0.100 62.995 63.100 -0.008 0.000 0.780 24 P CB 0.222 31.919 31.700 -0.006 0.000 0.898 25 A N 3.065 125.828 122.820 -0.095 0.000 2.343 25 A HA 0.395 4.715 4.320 -0.001 0.000 0.305 25 A C -0.082 177.439 177.584 -0.104 0.000 1.308 25 A CA -0.334 51.584 52.037 -0.198 0.000 0.949 25 A CB -0.494 18.131 19.000 -0.626 0.000 1.148 25 A HN 0.350 nan 8.150 nan 0.000 0.545 26 V N 2.840 122.796 119.914 0.070 0.000 2.644 26 V HA 0.281 4.401 4.120 -0.001 0.000 0.295 26 V C 0.326 176.471 176.094 0.085 0.000 1.053 26 V CA -0.303 62.026 62.300 0.048 0.000 0.987 26 V CB 1.039 32.889 31.823 0.044 0.000 1.006 26 V HN 0.969 nan 8.190 nan 0.000 0.472 27 D N 1.099 121.514 120.400 0.026 0.000 2.772 27 D HA -0.141 4.498 4.640 -0.001 0.000 0.233 27 D C -0.098 176.228 176.300 0.044 0.000 1.143 27 D CA 0.552 54.567 54.000 0.026 0.000 0.700 27 D CB -0.866 39.950 40.800 0.027 0.000 1.076 27 D HN 0.311 nan 8.370 nan 0.000 0.430 28 V N 0.430 120.334 119.914 -0.016 0.000 2.455 28 V HA 0.428 4.547 4.120 -0.001 0.000 0.273 28 V C 1.113 177.170 176.094 -0.061 0.000 1.045 28 V CA -0.247 62.013 62.300 -0.068 0.000 0.976 28 V CB 1.408 33.091 31.823 -0.233 0.000 0.993 28 V HN 0.367 nan 8.190 nan 0.000 0.475 29 A N 5.810 128.609 122.820 -0.034 0.000 2.409 29 A HA 0.603 4.922 4.320 -0.001 0.000 0.262 29 A C -0.337 177.211 177.584 -0.061 0.000 1.113 29 A CA -0.207 51.806 52.037 -0.040 0.000 0.790 29 A CB 0.381 19.370 19.000 -0.018 0.000 1.046 29 A HN 0.695 nan 8.150 nan 0.000 0.496 30 V N 3.864 123.732 119.914 -0.077 0.000 2.487 30 V HA 0.382 4.502 4.120 -0.001 0.000 0.298 30 V C -0.101 175.923 176.094 -0.117 0.000 1.028 30 V CA -0.632 61.612 62.300 -0.092 0.000 0.860 30 V CB 1.653 33.416 31.823 -0.099 0.000 0.991 30 V HN 0.918 nan 8.190 nan 0.000 0.427 31 K N 3.387 123.706 120.400 -0.136 0.000 2.292 31 K HA 0.787 5.106 4.320 -0.001 0.000 0.257 31 K C -1.331 175.061 176.600 -0.347 0.000 0.940 31 K CA -0.685 55.436 56.287 -0.276 0.000 0.811 31 K CB 2.554 34.912 32.500 -0.237 0.000 1.120 31 K HN 0.452 nan 8.250 nan 0.000 0.428 32 V N 4.085 123.730 119.914 -0.449 0.000 2.495 32 V HA 0.529 4.648 4.120 -0.001 0.000 0.298 32 V C -0.848 174.995 176.094 -0.417 0.000 1.031 32 V CA -0.807 61.350 62.300 -0.239 0.000 0.871 32 V CB 0.741 32.598 31.823 0.057 0.000 0.988 32 V HN 0.561 nan 8.190 nan 0.000 0.432 33 F N 2.269 122.273 119.950 0.090 0.000 2.593 33 F HA 0.668 5.194 4.527 -0.001 0.000 0.320 33 F C 0.039 175.953 175.800 0.190 0.000 1.060 33 F CA -0.871 57.226 58.000 0.161 0.000 0.940 33 F CB 2.079 41.107 39.000 0.047 0.000 1.268 33 F HN 0.268 nan 8.300 nan 0.000 0.475 34 K N 1.807 122.428 120.400 0.369 0.000 2.345 34 K HA 0.338 4.657 4.320 -0.001 0.000 0.255 34 K C -0.935 175.675 176.600 0.016 0.000 0.934 34 K CA -0.872 55.364 56.287 -0.086 0.000 0.801 34 K CB 1.664 33.968 32.500 -0.326 0.000 1.137 34 K HN 0.638 nan 8.250 nan 0.000 0.424 35 K N 2.490 122.719 120.400 -0.285 0.000 2.379 35 K HA 0.040 4.359 4.320 -0.001 0.000 0.284 35 K C -0.039 176.332 176.600 -0.382 0.000 1.044 35 K CA -0.038 55.864 56.287 -0.642 0.000 0.974 35 K CB 0.604 32.582 32.500 -0.871 0.000 0.962 35 K HN 0.731 nan 8.250 nan 0.000 0.474 36 T N 0.482 114.844 114.554 -0.320 0.000 2.824 36 T HA 0.108 4.457 4.350 -0.001 0.000 0.277 36 T C 1.225 175.804 174.700 -0.202 0.000 0.975 36 T CA -0.597 61.384 62.100 -0.199 0.000 0.966 36 T CB 1.404 70.192 68.868 -0.134 0.000 1.054 36 T HN 0.487 nan 8.240 nan 0.000 0.533 37 S N 0.718 116.335 115.700 -0.139 0.000 2.370 37 S HA -0.160 4.309 4.470 -0.001 0.000 0.226 37 S C 1.967 176.493 174.600 -0.123 0.000 1.033 37 S CA 1.727 59.855 58.200 -0.119 0.000 1.011 37 S CB -0.618 62.533 63.200 -0.082 0.000 0.852 37 S HN 0.960 nan 8.310 nan 0.000 0.457 38 E N 0.866 120.996 120.200 -0.116 0.000 2.338 38 E HA 0.129 4.479 4.350 -0.001 0.000 0.197 38 E C 1.148 177.663 176.600 -0.142 0.000 1.007 38 E CA 0.685 57.021 56.400 -0.107 0.000 0.849 38 E CB -0.382 29.267 29.700 -0.084 0.000 0.774 38 E HN 0.467 nan 8.360 nan 0.000 0.506 39 G N 0.864 109.540 108.800 -0.207 0.000 2.135 39 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.183 39 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.183 39 G C 0.086 174.762 174.900 -0.372 0.000 1.004 39 G CA 0.112 45.042 45.100 -0.283 0.000 0.677 39 G HN 0.622 nan 8.290 nan 0.000 0.512 40 S N -1.097 114.390 115.700 -0.355 0.000 2.704 40 S HA 0.787 5.256 4.470 -0.001 0.000 0.305 40 S C -0.418 173.924 174.600 -0.430 0.000 1.107 40 S CA -1.037 56.957 58.200 -0.344 0.000 0.993 40 S CB 1.560 64.676 63.200 -0.140 0.000 1.110 40 S HN 0.490 nan 8.310 nan 0.000 0.534 41 W N 1.460 122.702 121.300 -0.097 0.000 2.316 41 W HA 0.425 5.085 4.660 -0.001 0.000 0.308 41 W C 0.352 176.889 176.519 0.029 0.000 1.106 41 W CA -0.482 56.813 57.345 -0.084 0.000 1.262 41 W CB 0.770 30.062 29.460 -0.280 0.000 1.233 41 W HN 0.800 nan 8.180 nan 0.000 0.447 42 E N 3.664 124.076 120.200 0.352 0.000 2.202 42 E HA 0.530 4.879 4.350 -0.001 0.000 0.272 42 E C -2.575 174.298 176.600 0.454 0.000 0.951 42 E CA -2.681 53.912 56.400 0.321 0.000 0.813 42 E CB 1.428 31.232 29.700 0.174 0.000 1.151 42 E HN 0.023 nan 8.360 nan 0.000 0.398 43 P HA -0.030 nan 4.420 nan 0.000 0.265 43 P C -1.135 176.252 177.300 0.145 0.000 1.193 43 P CA 0.078 63.268 63.100 0.150 0.000 0.765 43 P CB 0.242 31.982 31.700 0.067 0.000 0.823 44 F N 3.086 122.978 119.950 -0.098 0.000 2.549 44 F HA 0.583 5.109 4.527 -0.001 0.000 0.275 44 F C 0.168 175.933 175.800 -0.058 0.000 0.990 44 F CA 0.573 58.573 58.000 0.000 0.000 1.274 44 F CB 0.379 39.459 39.000 0.133 0.000 1.064 44 F HN 0.394 nan 8.300 nan 0.000 0.715 45 A N -0.341 122.411 122.820 -0.113 0.000 2.601 45 A HA 0.655 4.974 4.320 -0.001 0.000 0.291 45 A C -1.211 176.263 177.584 -0.184 0.000 1.075 45 A CA 0.045 51.965 52.037 -0.195 0.000 0.671 45 A CB 0.654 19.551 19.000 -0.171 0.000 1.277 45 A HN 0.499 nan 8.150 nan 0.000 0.417 46 S N -0.632 114.971 115.700 -0.162 0.000 2.550 46 S HA 0.961 5.430 4.470 -0.001 0.000 0.270 46 S C -0.248 174.285 174.600 -0.111 0.000 1.145 46 S CA -0.001 58.111 58.200 -0.148 0.000 0.852 46 S CB 1.328 64.440 63.200 -0.147 0.000 1.119 46 S HN 2.632 nan 8.310 nan 0.000 0.465 47 G N 0.733 109.475 108.800 -0.098 0.000 2.489 47 G HA2 0.618 4.577 3.960 -0.001 0.000 0.305 47 G HA3 0.618 4.577 3.960 -0.001 0.000 0.305 47 G C -2.268 172.589 174.900 -0.071 0.000 1.311 47 G CA -0.919 44.134 45.100 -0.079 0.000 0.813 47 G HN 0.754 nan 8.290 nan 0.000 0.480 48 K N 0.047 120.411 120.400 -0.060 0.000 2.426 48 K HA 0.623 4.942 4.320 -0.001 0.000 0.251 48 K C -0.146 176.418 176.600 -0.059 0.000 0.941 48 K CA -0.702 55.552 56.287 -0.055 0.000 0.808 48 K CB 2.158 34.636 32.500 -0.036 0.000 1.265 48 K HN 0.771 nan 8.250 nan 0.000 0.432 49 T N -0.479 114.034 114.554 -0.069 0.000 2.919 49 T HA 0.416 4.765 4.350 -0.001 0.000 0.302 49 T C 0.499 175.174 174.700 -0.041 0.000 1.031 49 T CA -0.819 61.236 62.100 -0.075 0.000 1.127 49 T CB 1.158 69.965 68.868 -0.102 0.000 0.952 49 T HN 0.582 nan 8.240 nan 0.000 0.540 50 A N 2.296 125.100 122.820 -0.027 0.000 2.251 50 A HA 0.378 4.697 4.320 -0.001 0.000 0.278 50 A C 1.670 179.253 177.584 -0.001 0.000 1.206 50 A CA -0.577 51.459 52.037 -0.002 0.000 0.822 50 A CB -0.120 18.895 19.000 0.025 0.000 1.187 50 A HN 0.894 nan 8.150 nan 0.000 0.504 51 E N 0.129 120.333 120.200 0.007 0.000 2.171 51 E HA -0.160 4.189 4.350 -0.001 0.000 0.197 51 E C 2.269 178.875 176.600 0.009 0.000 0.997 51 E CA 1.734 58.139 56.400 0.009 0.000 0.810 51 E CB -0.413 29.293 29.700 0.009 0.000 0.738 51 E HN 0.728 nan 8.360 nan 0.000 0.467 52 S N -1.095 114.614 115.700 0.014 0.000 2.515 52 S HA 0.068 4.537 4.470 -0.001 0.000 0.231 52 S C 1.635 176.234 174.600 -0.002 0.000 0.987 52 S CA 0.905 59.115 58.200 0.017 0.000 0.936 52 S CB 0.076 63.303 63.200 0.045 0.000 0.766 52 S HN 0.309 nan 8.310 nan 0.000 0.528 53 G N 0.435 109.221 108.800 -0.022 0.000 2.159 53 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.256 53 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.256 53 G C -0.278 174.570 174.900 -0.086 0.000 0.977 53 G CA 0.256 45.321 45.100 -0.058 0.000 0.652 53 G HN 0.629 nan 8.290 nan 0.000 0.531 54 E N -0.855 119.298 120.200 -0.078 0.000 2.221 54 E HA 0.710 5.059 4.350 -0.001 0.000 0.268 54 E C -0.947 175.519 176.600 -0.222 0.000 0.933 54 E CA -1.095 55.200 56.400 -0.175 0.000 0.809 54 E CB 2.336 31.946 29.700 -0.150 0.000 1.190 54 E HN 0.209 nan 8.360 nan 0.000 0.406 55 L N 2.389 123.396 121.223 -0.360 0.000 2.372 55 L HA 0.384 4.723 4.340 -0.001 0.000 0.274 55 L C -1.541 175.079 176.870 -0.416 0.000 0.988 55 L CA -0.236 54.439 54.840 -0.275 0.000 0.833 55 L CB 0.792 42.745 42.059 -0.176 0.000 1.236 55 L HN 0.567 nan 8.230 nan 0.000 0.410 56 H N 2.655 121.689 119.070 -0.061 0.000 2.676 56 H HA 0.723 5.278 4.556 -0.001 0.000 0.352 56 H C 0.809 176.092 175.328 -0.074 0.000 1.193 56 H CA -0.193 55.816 56.048 -0.066 0.000 1.243 56 H CB 1.682 31.412 29.762 -0.054 0.000 1.751 56 H HN 0.794 nan 8.280 nan 0.000 0.567 57 G N 0.350 109.182 108.800 0.054 0.000 2.198 57 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 57 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 57 G C 0.804 175.669 174.900 -0.059 0.000 1.025 57 G CA 0.653 45.745 45.100 -0.013 0.000 0.769 57 G HN 0.527 nan 8.290 nan 0.000 0.507 58 L N -1.244 119.927 121.223 -0.086 0.000 2.046 58 L HA 0.171 4.510 4.340 -0.001 0.000 0.208 58 L C 1.802 178.592 176.870 -0.133 0.000 1.077 58 L CA 2.106 56.879 54.840 -0.112 0.000 0.747 58 L CB -0.026 41.961 42.059 -0.121 0.000 0.896 58 L HN 0.509 nan 8.230 nan 0.000 0.432 59 T N -2.641 111.840 114.554 -0.123 0.000 2.671 59 T HA 0.444 4.794 4.350 -0.001 0.000 0.300 59 T C -0.883 173.789 174.700 -0.046 0.000 1.238 59 T CA -0.105 61.939 62.100 -0.093 0.000 1.020 59 T CB 1.567 70.444 68.868 0.014 0.000 1.503 59 T HN 0.173 nan 8.240 nan 0.000 0.497 60 T N -0.947 113.628 114.554 0.035 0.000 2.888 60 T HA 0.502 4.851 4.350 -0.001 0.000 0.288 60 T C 0.153 174.952 174.700 0.164 0.000 1.063 60 T CA -0.654 61.480 62.100 0.056 0.000 1.010 60 T CB 1.385 70.272 68.868 0.032 0.000 1.214 60 T HN 0.438 nan 8.240 nan 0.000 0.533 61 D N 0.284 120.749 120.400 0.108 0.000 2.264 61 D HA -0.035 4.605 4.640 -0.001 0.000 0.208 61 D C 1.659 177.988 176.300 0.048 0.000 0.966 61 D CA 1.003 55.044 54.000 0.069 0.000 0.864 61 D CB 0.109 40.841 40.800 -0.113 0.000 0.933 61 D HN 0.683 nan 8.370 nan 0.000 0.499 62 E N 0.779 121.023 120.200 0.073 0.000 2.051 62 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 62 E C 1.977 178.688 176.600 0.186 0.000 0.991 62 E CA 0.938 57.395 56.400 0.096 0.000 0.799 62 E CB 0.020 29.759 29.700 0.065 0.000 0.748 62 E HN 0.139 nan 8.360 nan 0.000 0.449 63 K N -0.465 120.076 120.400 0.235 0.000 2.211 63 K HA 0.023 4.342 4.320 -0.001 0.000 0.201 63 K C 0.041 177.002 176.600 0.602 0.000 1.052 63 K CA -0.048 56.435 56.287 0.326 0.000 0.973 63 K CB 0.175 32.788 32.500 0.188 0.000 0.766 63 K HN 0.046 nan 8.250 nan 0.000 0.466 64 F N 3.574 123.760 119.950 0.393 0.000 2.652 64 F HA 0.121 4.647 4.527 -0.001 0.000 0.352 64 F C -0.090 175.890 175.800 0.299 0.000 1.259 64 F CA -1.357 56.840 58.000 0.329 0.000 1.249 64 F CB -0.479 38.644 39.000 0.205 0.000 1.628 64 F HN -0.210 nan 8.300 nan 0.000 0.654 65 V N 1.279 121.311 119.914 0.197 0.000 3.369 65 V HA 0.406 4.525 4.120 -0.001 0.000 0.309 65 V C 0.420 176.444 176.094 -0.118 0.000 1.069 65 V CA -1.135 61.197 62.300 0.053 0.000 1.042 65 V CB 0.934 32.828 31.823 0.119 0.000 1.192 65 V HN 0.496 nan 8.190 nan 0.000 0.447 66 E N 0.351 120.462 120.200 -0.148 0.000 2.465 66 E HA 0.445 4.794 4.350 -0.001 0.000 0.260 66 E C 0.095 176.634 176.600 -0.102 0.000 0.980 66 E CA 0.894 57.210 56.400 -0.139 0.000 0.927 66 E CB -0.066 29.563 29.700 -0.119 0.000 0.934 66 E HN 1.275 nan 8.360 nan 0.000 0.459 67 G N 1.680 110.418 108.800 -0.104 0.000 2.313 67 G HA2 0.212 4.171 3.960 -0.001 0.000 0.296 67 G HA3 0.212 4.171 3.960 -0.001 0.000 0.296 67 G C -1.462 173.282 174.900 -0.259 0.000 1.356 67 G CA -0.662 44.292 45.100 -0.242 0.000 0.833 67 G HN 0.441 nan 8.290 nan 0.000 0.552 68 V N 0.768 120.469 119.914 -0.355 0.000 2.407 68 V HA 0.589 4.708 4.120 -0.001 0.000 0.278 68 V C -0.786 175.103 176.094 -0.343 0.000 1.037 68 V CA -0.356 61.801 62.300 -0.238 0.000 0.900 68 V CB 0.559 32.305 31.823 -0.129 0.000 0.983 68 V HN 0.565 nan 8.190 nan 0.000 0.459 69 Y N 3.371 123.486 120.300 -0.309 0.000 2.509 69 Y HA 0.680 5.229 4.550 -0.001 0.000 0.341 69 Y C 0.328 176.001 175.900 -0.379 0.000 1.038 69 Y CA -0.865 57.030 58.100 -0.342 0.000 1.089 69 Y CB 1.772 39.813 38.460 -0.699 0.000 1.241 69 Y HN 0.454 nan 8.280 nan 0.000 0.468 70 R N 1.705 122.098 120.500 -0.179 0.000 2.476 70 R HA 0.702 5.042 4.340 -0.001 0.000 0.305 70 R C -2.237 174.034 176.300 -0.049 0.000 0.965 70 R CA -0.588 55.311 56.100 -0.334 0.000 0.867 70 R CB 1.264 30.934 30.300 -1.050 0.000 1.176 70 R HN 0.581 nan 8.270 nan 0.000 0.447 71 V N 4.271 124.205 119.914 0.033 0.000 2.357 71 V HA 0.301 4.420 4.120 -0.001 0.000 0.284 71 V C -0.247 175.840 176.094 -0.012 0.000 1.018 71 V CA -0.575 61.754 62.300 0.049 0.000 0.841 71 V CB 1.442 33.343 31.823 0.129 0.000 0.991 71 V HN 0.742 nan 8.190 nan 0.000 0.437 72 E N 5.360 125.535 120.200 -0.043 0.000 2.165 72 E HA 0.517 4.866 4.350 -0.001 0.000 0.266 72 E C -1.354 175.198 176.600 -0.080 0.000 0.889 72 E CA -0.657 55.684 56.400 -0.097 0.000 0.756 72 E CB 1.379 30.971 29.700 -0.181 0.000 1.131 72 E HN 0.628 nan 8.360 nan 0.000 0.411 73 L N 3.773 124.951 121.223 -0.074 0.000 2.275 73 L HA 0.264 4.603 4.340 -0.001 0.000 0.288 73 L C 0.268 177.130 176.870 -0.014 0.000 1.046 73 L CA -0.763 54.030 54.840 -0.077 0.000 0.805 73 L CB 0.957 42.937 42.059 -0.132 0.000 1.193 73 L HN 0.532 nan 8.230 nan 0.000 0.426 74 D N 2.052 122.451 120.400 -0.001 0.000 2.600 74 D HA -0.012 4.627 4.640 -0.001 0.000 0.226 74 D C 1.496 177.842 176.300 0.076 0.000 1.119 74 D CA -0.075 53.964 54.000 0.066 0.000 1.051 74 D CB 0.572 41.402 40.800 0.050 0.000 1.106 74 D HN 0.675 nan 8.370 nan 0.000 0.491 75 T N -0.443 114.167 114.554 0.093 0.000 2.867 75 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 75 T C 1.802 176.674 174.700 0.286 0.000 1.057 75 T CA 0.862 63.042 62.100 0.133 0.000 1.136 75 T CB 0.039 69.014 68.868 0.179 0.000 0.874 75 T HN 0.258 nan 8.240 nan 0.000 0.466 76 K N 1.061 121.610 120.400 0.248 0.000 2.002 76 K HA -0.069 4.251 4.320 -0.001 0.000 0.209 76 K C 2.614 179.330 176.600 0.194 0.000 1.048 76 K CA 1.537 57.964 56.287 0.233 0.000 0.930 76 K CB -0.332 32.253 32.500 0.143 0.000 0.714 76 K HN 0.336 nan 8.250 nan 0.000 0.438 77 S N 0.037 115.819 115.700 0.137 0.000 2.399 77 S HA -0.172 4.297 4.470 -0.001 0.000 0.231 77 S C 1.572 176.211 174.600 0.065 0.000 1.022 77 S CA 1.211 59.465 58.200 0.089 0.000 0.983 77 S CB -0.444 62.796 63.200 0.066 0.000 0.803 77 S HN 0.420 nan 8.310 nan 0.000 0.480 78 Y N 0.828 121.087 120.300 -0.068 0.000 2.114 78 Y HA -0.198 4.351 4.550 -0.001 0.000 0.284 78 Y C 1.867 177.638 175.900 -0.216 0.000 1.143 78 Y CA 1.405 59.378 58.100 -0.212 0.000 1.135 78 Y CB -0.528 37.700 38.460 -0.387 0.000 0.980 78 Y HN 0.267 nan 8.280 nan 0.000 0.499 79 W N 0.748 122.071 121.300 0.039 0.000 2.381 79 W HA -0.098 4.562 4.660 -0.000 0.000 0.301 79 W C 2.390 178.862 176.519 -0.078 0.000 1.205 79 W CA 1.298 58.620 57.345 -0.039 0.000 1.285 79 W CB -0.183 29.327 29.460 0.084 0.000 1.133 79 W HN -0.110 nan 8.180 nan 0.000 0.521 80 K N -0.464 120.044 120.400 0.180 0.000 2.148 80 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 80 K C 1.779 178.391 176.600 0.021 0.000 1.050 80 K CA 1.648 57.990 56.287 0.093 0.000 0.942 80 K CB -0.504 32.043 32.500 0.078 0.000 0.724 80 K HN 0.024 nan 8.250 nan 0.000 0.446 81 T N 1.528 116.057 114.554 -0.041 0.000 2.881 81 T HA -0.055 4.294 4.350 -0.001 0.000 0.270 81 T C 1.421 176.063 174.700 -0.097 0.000 1.068 81 T CA 0.901 62.951 62.100 -0.083 0.000 1.131 81 T CB 0.012 68.799 68.868 -0.135 0.000 0.871 81 T HN 0.138 nan 8.240 nan 0.000 0.479 82 L N 0.287 121.440 121.223 -0.117 0.000 2.611 82 L HA 0.311 4.650 4.340 -0.001 0.000 0.229 82 L C 1.736 178.623 176.870 0.027 0.000 1.137 82 L CA 0.093 54.892 54.840 -0.068 0.000 0.901 82 L CB -0.222 41.772 42.059 -0.108 0.000 1.098 82 L HN 0.429 nan 8.230 nan 0.000 0.456 83 G N 0.947 109.769 108.800 0.037 0.000 2.136 83 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.242 83 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.242 83 G C 0.078 175.024 174.900 0.076 0.000 0.989 83 G CA -0.093 45.037 45.100 0.049 0.000 0.682 83 G HN 0.314 nan 8.290 nan 0.000 0.522 84 I N 1.123 121.769 120.570 0.125 0.000 2.404 84 I HA 0.409 4.578 4.170 -0.001 0.000 0.293 84 I C 0.192 176.374 176.117 0.108 0.000 0.992 84 I CA -0.720 60.655 61.300 0.125 0.000 1.149 84 I CB 2.077 40.195 38.000 0.197 0.000 1.315 84 I HN 0.019 nan 8.210 nan 0.000 0.446 85 S N 7.654 123.380 115.700 0.043 0.000 2.411 85 S HA 0.370 4.839 4.470 -0.001 0.000 0.294 85 S C -2.089 172.456 174.600 -0.092 0.000 1.115 85 S CA -0.962 57.244 58.200 0.011 0.000 1.071 85 S CB 0.395 63.604 63.200 0.014 0.000 0.967 85 S HN 0.435 nan 8.310 nan 0.000 0.488 86 P HA 0.367 nan 4.420 nan 0.000 0.284 86 P C 0.469 177.548 177.300 -0.369 0.000 1.287 86 P CA -0.789 62.132 63.100 -0.298 0.000 0.824 86 P CB 0.772 32.446 31.700 -0.044 0.000 1.180 87 F N 0.376 119.892 119.950 -0.724 0.000 2.147 87 F HA 0.054 4.580 4.527 -0.001 0.000 0.291 87 F C 0.942 176.474 175.800 -0.445 0.000 1.093 87 F CA 0.930 58.495 58.000 -0.725 0.000 1.263 87 F CB -0.690 37.731 39.000 -0.964 0.000 1.036 87 F HN 0.277 nan 8.300 nan 0.000 0.481 88 H N 0.632 119.655 119.070 -0.077 0.000 2.562 88 H HA 0.137 4.692 4.556 -0.001 0.000 0.352 88 H C 1.249 176.460 175.328 -0.195 0.000 1.125 88 H CA -0.060 55.906 56.048 -0.137 0.000 1.379 88 H CB 0.645 30.491 29.762 0.139 0.000 1.464 88 H HN 0.085 nan 8.280 nan 0.000 0.563 89 E N 1.816 121.871 120.200 -0.241 0.000 2.150 89 E HA -0.047 4.302 4.350 -0.001 0.000 0.193 89 E C -0.170 176.386 176.600 -0.074 0.000 0.985 89 E CA 1.056 57.305 56.400 -0.252 0.000 0.814 89 E CB 0.156 29.569 29.700 -0.478 0.000 0.752 89 E HN 0.569 nan 8.360 nan 0.000 0.466 90 F N -2.937 117.052 119.950 0.067 0.000 2.978 90 F HA 0.624 5.150 4.527 -0.001 0.000 0.324 90 F C -1.611 174.131 175.800 -0.098 0.000 1.157 90 F CA -1.509 56.490 58.000 -0.002 0.000 0.879 90 F CB 0.938 39.925 39.000 -0.023 0.000 1.364 90 F HN -0.240 nan 8.300 nan 0.000 0.465 91 A N 1.644 124.512 122.820 0.080 0.000 2.311 91 A HA 0.686 5.006 4.320 -0.001 0.000 0.306 91 A C -1.733 175.828 177.584 -0.038 0.000 1.189 91 A CA -0.387 51.466 52.037 -0.307 0.000 0.791 91 A CB 0.559 18.936 19.000 -1.040 0.000 1.172 91 A HN 0.822 nan 8.150 nan 0.000 0.481 92 D N 0.958 121.422 120.400 0.107 0.000 2.350 92 D HA 0.602 5.241 4.640 -0.001 0.000 0.238 92 D C -0.913 175.436 176.300 0.082 0.000 0.989 92 D CA -0.733 53.297 54.000 0.050 0.000 0.921 92 D CB 1.619 42.408 40.800 -0.019 0.000 1.297 92 D HN 0.213 nan 8.370 nan 0.000 0.490 93 V N 0.636 120.601 119.914 0.084 0.000 2.483 93 V HA 0.476 4.595 4.120 -0.001 0.000 0.297 93 V C -0.414 175.825 176.094 0.241 0.000 1.027 93 V CA -0.855 61.548 62.300 0.172 0.000 0.855 93 V CB 1.699 33.621 31.823 0.165 0.000 0.995 93 V HN 0.561 nan 8.190 nan 0.000 0.424 94 V N 6.253 126.320 119.914 0.255 0.000 2.487 94 V HA 0.769 4.889 4.120 -0.001 0.000 0.298 94 V C -0.640 175.667 176.094 0.356 0.000 1.028 94 V CA -0.515 61.912 62.300 0.212 0.000 0.860 94 V CB 1.343 33.252 31.823 0.143 0.000 0.991 94 V HN 0.859 nan 8.190 nan 0.000 0.427 95 F N 0.883 120.908 119.950 0.126 0.000 2.678 95 F HA 0.687 5.213 4.527 -0.001 0.000 0.308 95 F C -0.450 175.415 175.800 0.109 0.000 1.118 95 F CA -0.886 57.175 58.000 0.102 0.000 0.959 95 F CB 1.116 40.157 39.000 0.068 0.000 1.305 95 F HN 0.248 nan 8.300 nan 0.000 0.443 96 T N 2.268 116.936 114.554 0.192 0.000 2.832 96 T HA 0.692 5.041 4.350 -0.001 0.000 0.296 96 T C -0.153 174.646 174.700 0.165 0.000 0.968 96 T CA 0.143 62.299 62.100 0.093 0.000 1.107 96 T CB 0.966 69.882 68.868 0.081 0.000 0.916 96 T HN 0.935 nan 8.240 nan 0.000 0.517 97 A N 3.475 126.310 122.820 0.025 0.000 2.365 97 A HA 0.682 5.001 4.320 -0.001 0.000 0.318 97 A C 0.420 177.941 177.584 -0.105 0.000 1.091 97 A CA -0.883 51.089 52.037 -0.109 0.000 0.763 97 A CB 0.536 19.215 19.000 -0.535 0.000 1.248 97 A HN 0.796 nan 8.150 nan 0.000 0.442 98 N N 0.847 119.564 118.700 0.028 0.000 2.747 98 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 98 N C 0.139 175.589 175.510 -0.101 0.000 1.107 98 N CA 1.380 54.377 53.050 -0.089 0.000 0.707 98 N CB -0.701 37.566 38.487 -0.366 0.000 1.054 98 N HN 0.933 nan 8.380 nan 0.000 0.555 99 D N -0.913 119.476 120.400 -0.018 0.000 2.339 99 D HA 0.028 4.667 4.640 -0.001 0.000 0.217 99 D C 0.659 176.951 176.300 -0.012 0.000 1.050 99 D CA 0.643 54.629 54.000 -0.023 0.000 0.856 99 D CB -0.176 40.623 40.800 -0.001 0.000 0.922 99 D HN 0.275 nan 8.370 nan 0.000 0.518 100 S N -0.977 114.722 115.700 -0.001 0.000 2.835 100 S HA 0.581 5.050 4.470 -0.001 0.000 0.248 100 S C 0.642 175.239 174.600 -0.004 0.000 1.070 100 S CA -0.128 58.072 58.200 0.001 0.000 1.090 100 S CB 0.278 63.486 63.200 0.015 0.000 0.978 100 S HN 0.597 nan 8.310 nan 0.000 0.510 101 G N 1.248 110.027 108.800 -0.036 0.000 2.612 101 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.686 101 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.686 101 G C -0.959 173.915 174.900 -0.044 0.000 1.274 101 G CA -1.090 43.991 45.100 -0.031 0.000 0.849 101 G HN 0.496 nan 8.290 nan 0.000 0.595 102 H N 1.359 120.466 119.070 0.061 0.000 2.848 102 H HA 0.357 4.912 4.556 -0.001 0.000 0.341 102 H C 0.931 176.322 175.328 0.104 0.000 1.060 102 H CA 0.362 56.474 56.048 0.107 0.000 1.444 102 H CB 0.670 30.512 29.762 0.132 0.000 1.446 102 H HN 0.414 nan 8.280 nan 0.000 0.583 103 R N 1.620 122.285 120.500 0.276 0.000 2.912 103 R HA 0.360 4.699 4.340 -0.001 0.000 0.262 103 R C -0.299 176.172 176.300 0.284 0.000 1.057 103 R CA -0.843 55.305 56.100 0.080 0.000 0.981 103 R CB 1.452 31.604 30.300 -0.246 0.000 1.201 103 R HN 0.733 nan 8.270 nan 0.000 0.484 104 H N 0.372 119.370 119.070 -0.119 0.000 2.457 104 H HA 0.394 4.949 4.556 -0.001 0.000 0.335 104 H C -0.781 174.395 175.328 -0.253 0.000 1.115 104 H CA -0.455 55.585 56.048 -0.014 0.000 1.219 104 H CB 1.449 31.218 29.762 0.010 0.000 1.471 104 H HN 0.322 nan 8.280 nan 0.000 0.491 105 Y N 0.757 121.163 120.300 0.177 0.000 2.409 105 Y HA 0.254 4.803 4.550 -0.001 0.000 0.343 105 Y C 0.076 175.963 175.900 -0.022 0.000 0.973 105 Y CA -0.712 57.423 58.100 0.058 0.000 1.064 105 Y CB 2.261 40.761 38.460 0.065 0.000 1.207 105 Y HN 0.498 nan 8.280 nan 0.000 0.452 106 T N 4.884 119.483 114.554 0.074 0.000 2.812 106 T HA 0.495 4.844 4.350 -0.001 0.000 0.282 106 T C -0.685 173.995 174.700 -0.032 0.000 0.990 106 T CA -0.552 61.552 62.100 0.006 0.000 0.960 106 T CB 0.608 69.473 68.868 -0.005 0.000 0.948 106 T HN 0.256 nan 8.240 nan 0.000 0.438 107 I N 3.355 123.889 120.570 -0.060 0.000 2.306 107 I HA 0.511 4.680 4.170 -0.001 0.000 0.288 107 I C 0.541 176.623 176.117 -0.060 0.000 1.036 107 I CA -0.917 60.337 61.300 -0.077 0.000 1.221 107 I CB 0.278 38.230 38.000 -0.080 0.000 1.385 107 I HN 0.663 nan 8.210 nan 0.000 0.472 108 A N 5.620 128.414 122.820 -0.043 0.000 2.312 108 A HA 0.923 5.242 4.320 -0.001 0.000 0.326 108 A C -0.189 177.384 177.584 -0.017 0.000 1.172 108 A CA -0.416 51.600 52.037 -0.034 0.000 0.821 108 A CB 1.237 20.225 19.000 -0.020 0.000 1.166 108 A HN 0.822 nan 8.150 nan 0.000 0.493 109 A N 1.194 124.001 122.820 -0.022 0.000 2.486 109 A HA 0.664 4.983 4.320 -0.001 0.000 0.300 109 A C -1.467 176.125 177.584 0.013 0.000 1.048 109 A CA -0.404 51.636 52.037 0.005 0.000 0.696 109 A CB 1.300 20.280 19.000 -0.033 0.000 1.278 109 A HN 1.577 nan 8.150 nan 0.000 0.405 110 L N 2.603 123.869 121.223 0.070 0.000 2.325 110 L HA 0.713 5.052 4.340 -0.001 0.000 0.281 110 L C -1.355 175.614 176.870 0.165 0.000 1.004 110 L CA -0.281 54.611 54.840 0.088 0.000 0.823 110 L CB 1.105 43.215 42.059 0.086 0.000 1.236 110 L HN 0.619 nan 8.230 nan 0.000 0.415 111 L N 4.459 125.792 121.223 0.184 0.000 2.307 111 L HA 0.673 5.012 4.340 -0.001 0.000 0.284 111 L C -0.116 177.081 176.870 0.546 0.000 1.023 111 L CA -0.339 54.717 54.840 0.360 0.000 0.810 111 L CB 1.714 43.930 42.059 0.262 0.000 1.231 111 L HN 0.626 nan 8.230 nan 0.000 0.423 112 S N 2.242 118.236 115.700 0.490 0.000 2.634 112 S HA 0.463 4.933 4.470 -0.001 0.000 0.296 112 S C -2.006 172.563 174.600 -0.051 0.000 1.104 112 S CA -1.066 57.298 58.200 0.274 0.000 0.920 112 S CB 2.318 65.607 63.200 0.148 0.000 1.111 112 S HN 0.364 nan 8.310 nan 0.000 0.493 113 P HA -0.066 nan 4.420 nan 0.000 0.216 113 P C 0.095 177.212 177.300 -0.306 0.000 1.150 113 P CA 1.423 64.003 63.100 -0.867 0.000 0.837 113 P CB 0.041 31.338 31.700 -0.673 0.000 0.786 114 Y N -2.108 118.119 120.300 -0.121 0.000 2.584 114 Y HA 0.439 4.988 4.550 -0.001 0.000 0.254 114 Y C 0.706 176.634 175.900 0.046 0.000 1.177 114 Y CA -0.078 57.979 58.100 -0.072 0.000 1.216 114 Y CB 0.614 38.959 38.460 -0.192 0.000 1.172 114 Y HN -0.172 nan 8.280 nan 0.000 0.529 115 S N 0.072 115.946 115.700 0.289 0.000 2.537 115 S HA 0.638 5.107 4.470 -0.001 0.000 0.270 115 S C -1.728 173.034 174.600 0.269 0.000 1.142 115 S CA -0.522 57.805 58.200 0.212 0.000 0.870 115 S CB 0.771 64.024 63.200 0.089 0.000 1.112 115 S HN 0.192 nan 8.310 nan 0.000 0.466 116 Y N 0.389 120.743 120.300 0.089 0.000 2.597 116 Y HA 0.832 5.381 4.550 -0.001 0.000 0.340 116 Y C -0.610 175.304 175.900 0.024 0.000 1.097 116 Y CA -0.898 57.234 58.100 0.054 0.000 1.037 116 Y CB 1.058 39.530 38.460 0.020 0.000 1.305 116 Y HN 0.622 nan 8.280 nan 0.000 0.463 117 S N 1.047 116.865 115.700 0.197 0.000 2.536 117 S HA 0.817 5.287 4.470 -0.001 0.000 0.298 117 S C -1.051 173.659 174.600 0.183 0.000 1.083 117 S CA -0.431 57.840 58.200 0.118 0.000 0.995 117 S CB 1.976 65.211 63.200 0.059 0.000 1.058 117 S HN 1.103 nan 8.310 nan 0.000 0.488 118 T N 1.522 116.162 114.554 0.142 0.000 2.916 118 T HA 0.705 5.055 4.350 -0.001 0.000 0.298 118 T C -1.274 173.459 174.700 0.054 0.000 1.031 118 T CA -0.251 61.912 62.100 0.105 0.000 0.993 118 T CB 1.579 70.528 68.868 0.136 0.000 1.045 118 T HN 0.824 nan 8.240 nan 0.000 0.454 119 T N 2.830 117.398 114.554 0.023 0.000 2.900 119 T HA 0.778 5.128 4.350 -0.001 0.000 0.295 119 T C -0.784 173.902 174.700 -0.022 0.000 1.044 119 T CA -0.694 61.408 62.100 0.005 0.000 0.995 119 T CB 1.654 70.526 68.868 0.006 0.000 1.072 119 T HN 0.860 nan 8.240 nan 0.000 0.473 120 A N 1.987 124.787 122.820 -0.033 0.000 2.304 120 A HA 0.747 5.067 4.320 -0.001 0.000 0.323 120 A C -0.504 177.063 177.584 -0.029 0.000 1.195 120 A CA -0.634 51.370 52.037 -0.056 0.000 0.826 120 A CB 0.642 19.588 19.000 -0.090 0.000 1.184 120 A HN 0.684 nan 8.150 nan 0.000 0.496 121 V N 3.449 123.347 119.914 -0.027 0.000 2.347 121 V HA 0.420 4.539 4.120 -0.001 0.000 0.280 121 V C -0.332 175.727 176.094 -0.060 0.000 1.021 121 V CA -0.471 61.811 62.300 -0.030 0.000 0.847 121 V CB 1.175 32.986 31.823 -0.019 0.000 0.990 121 V HN 0.607 nan 8.190 nan 0.000 0.444 122 V N 4.555 124.412 119.914 -0.096 0.000 2.409 122 V HA 0.713 4.832 4.120 -0.001 0.000 0.291 122 V C 0.154 176.147 176.094 -0.169 0.000 1.020 122 V CA -0.268 61.898 62.300 -0.223 0.000 0.848 122 V CB 1.744 33.439 31.823 -0.213 0.000 0.990 122 V HN 1.000 nan 8.190 nan 0.000 0.430 123 S N 3.581 119.169 115.700 -0.187 0.000 2.634 123 S HA 0.614 5.084 4.470 -0.001 0.000 0.296 123 S C -0.638 173.866 174.600 -0.161 0.000 1.104 123 S CA -0.891 57.232 58.200 -0.129 0.000 0.920 123 S CB 2.237 65.388 63.200 -0.081 0.000 1.111 123 S HN 0.569 nan 8.310 nan 0.000 0.493 124 N N 0.000 118.618 118.700 -0.137 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 124 N CA 0.000 52.964 53.050 -0.143 0.000 0.885 124 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667