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 2j9d_1_J DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.906 174.900 0.010 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 0 S N -1.346 114.360 115.700 0.010 0.000 2.739 0 S HA 0.853 5.323 4.470 0.000 0.000 0.306 0 S C -0.473 174.133 174.600 0.010 0.000 1.115 0 S CA -0.542 57.663 58.200 0.009 0.000 0.985 0 S CB 2.111 65.315 63.200 0.007 0.000 1.133 0 S HN 0.696 nan 8.310 nan 0.000 0.541 1 M N 1.216 120.822 119.600 0.009 0.000 2.528 1 M HA 0.602 5.082 4.480 0.000 0.000 0.321 1 M C -1.226 175.078 176.300 0.006 0.000 1.153 1 M CA -0.241 55.065 55.300 0.009 0.000 0.951 1 M CB 1.889 34.495 32.600 0.011 0.000 1.705 1 M HN 0.630 nan 8.290 nan 0.000 0.451 2 K N 2.422 122.823 120.400 0.002 0.000 2.422 2 K HA 0.424 4.744 4.320 0.000 0.000 0.251 2 K C -1.395 175.203 176.600 -0.003 0.000 0.933 2 K CA -0.784 55.503 56.287 0.000 0.000 0.798 2 K CB 2.202 34.700 32.500 -0.004 0.000 1.238 2 K HN 0.584 nan 8.250 nan 0.000 0.428 3 K N 2.032 122.435 120.400 0.004 0.000 2.248 3 K HA 0.284 4.604 4.320 0.000 0.000 0.281 3 K C -0.803 175.801 176.600 0.007 0.000 1.054 3 K CA -0.492 55.798 56.287 0.006 0.000 0.903 3 K CB 0.899 33.409 32.500 0.017 0.000 1.077 3 K HN 0.261 nan 8.250 nan 0.000 0.474 4 V N 5.076 124.982 119.914 -0.014 0.000 2.350 4 V HA 0.209 4.329 4.120 0.000 0.000 0.276 4 V C -0.395 175.690 176.094 -0.014 0.000 1.028 4 V CA -0.601 61.686 62.300 -0.023 0.000 0.860 4 V CB 1.131 32.912 31.823 -0.071 0.000 0.990 4 V HN 0.795 nan 8.190 nan 0.000 0.453 5 E N 3.546 123.754 120.200 0.014 0.000 2.158 5 E HA 0.735 5.085 4.350 0.000 0.000 0.271 5 E C -0.468 176.085 176.600 -0.078 0.000 0.911 5 E CA -0.578 55.831 56.400 0.016 0.000 0.767 5 E CB 2.261 32.036 29.700 0.125 0.000 1.120 5 E HN 0.756 nan 8.360 nan 0.000 0.405 6 A N 4.018 126.785 122.820 -0.088 0.000 2.330 6 A HA 0.507 4.827 4.320 0.000 0.000 0.313 6 A C -0.774 176.743 177.584 -0.111 0.000 1.124 6 A CA -0.732 51.218 52.037 -0.145 0.000 0.774 6 A CB 0.658 19.592 19.000 -0.111 0.000 1.198 6 A HN 0.458 nan 8.150 nan 0.000 0.465 7 I N 4.675 125.154 120.570 -0.153 0.000 2.306 7 I HA 0.387 4.557 4.170 0.000 0.000 0.288 7 I C 0.170 176.239 176.117 -0.079 0.000 1.036 7 I CA -0.200 61.050 61.300 -0.083 0.000 1.221 7 I CB -0.007 37.958 38.000 -0.059 0.000 1.385 7 I HN 0.691 nan 8.210 nan 0.000 0.472 8 I N 3.268 123.807 120.570 -0.051 0.000 3.206 8 I HA 0.644 4.814 4.170 0.000 0.000 0.313 8 I C -0.036 176.065 176.117 -0.026 0.000 1.103 8 I CA -1.394 59.880 61.300 -0.043 0.000 0.985 8 I CB 1.762 39.736 38.000 -0.043 0.000 1.240 8 I HN 0.302 nan 8.210 nan 0.000 0.464 9 R N 2.001 122.487 120.500 -0.022 0.000 2.537 9 R HA 0.204 4.544 4.340 0.000 0.000 0.280 9 R C -1.849 174.444 176.300 -0.012 0.000 1.058 9 R CA -1.016 55.075 56.100 -0.015 0.000 1.057 9 R CB 0.219 30.511 30.300 -0.013 0.000 0.973 9 R HN 0.465 nan 8.270 nan 0.000 0.438 10 P HA -0.229 nan 4.420 nan 0.000 0.218 10 P C 0.750 178.046 177.300 -0.006 0.000 1.148 10 P CA 1.165 64.262 63.100 -0.006 0.000 0.822 10 P CB 0.156 31.854 31.700 -0.004 0.000 0.784 11 E N -0.256 119.940 120.200 -0.006 0.000 2.478 11 E HA -0.144 4.206 4.350 0.000 0.000 0.198 11 E C 0.998 177.595 176.600 -0.006 0.000 1.046 11 E CA 1.005 57.402 56.400 -0.005 0.000 0.870 11 E CB -0.482 29.215 29.700 -0.005 0.000 0.818 11 E HN 0.194 nan 8.360 nan 0.000 0.527 12 K N 0.487 120.882 120.400 -0.008 0.000 2.374 12 K HA 0.111 4.431 4.320 0.000 0.000 0.196 12 K C 1.772 178.367 176.600 -0.008 0.000 1.023 12 K CA -0.157 56.124 56.287 -0.009 0.000 1.103 12 K CB -0.002 32.490 32.500 -0.013 0.000 0.848 12 K HN 0.124 nan 8.250 nan 0.000 0.528 13 L N 2.000 123.220 121.223 -0.006 0.000 1.989 13 L HA -0.157 4.183 4.340 0.000 0.000 0.211 13 L C 1.870 178.740 176.870 -0.001 0.000 1.071 13 L CA 2.040 56.877 54.840 -0.005 0.000 0.749 13 L CB -0.329 41.728 42.059 -0.003 0.000 0.890 13 L HN 0.031 nan 8.230 nan 0.000 0.431 14 E N -0.406 119.794 120.200 -0.000 0.000 2.051 14 E HA -0.210 4.140 4.350 0.000 0.000 0.192 14 E C 2.233 178.835 176.600 0.003 0.000 0.991 14 E CA 1.471 57.873 56.400 0.002 0.000 0.799 14 E CB -0.547 29.153 29.700 0.001 0.000 0.748 14 E HN 0.519 nan 8.360 nan 0.000 0.449 15 I N 0.541 121.112 120.570 0.002 0.000 2.252 15 I HA -0.193 3.977 4.170 0.000 0.000 0.245 15 I C 2.169 178.290 176.117 0.006 0.000 1.102 15 I CA 0.856 62.158 61.300 0.003 0.000 1.385 15 I CB -0.357 37.643 38.000 0.001 0.000 1.064 15 I HN -0.153 nan 8.210 nan 0.000 0.414 16 V N 1.193 121.109 119.914 0.003 0.000 2.343 16 V HA -0.275 3.845 4.120 0.000 0.000 0.247 16 V C 2.623 178.725 176.094 0.014 0.000 1.051 16 V CA 2.051 64.353 62.300 0.004 0.000 1.036 16 V CB -0.967 30.852 31.823 -0.007 0.000 0.654 16 V HN 0.427 nan 8.190 nan 0.000 0.451 17 K N 0.511 120.918 120.400 0.013 0.000 2.097 17 K HA -0.247 4.073 4.320 0.000 0.000 0.206 17 K C 2.275 178.891 176.600 0.026 0.000 1.049 17 K CA 1.910 58.209 56.287 0.021 0.000 0.933 17 K CB -0.099 32.409 32.500 0.014 0.000 0.717 17 K HN 0.457 nan 8.250 nan 0.000 0.442 18 K N 0.227 120.638 120.400 0.019 0.000 2.001 18 K HA -0.105 4.215 4.320 0.000 0.000 0.208 18 K C 2.016 178.630 176.600 0.024 0.000 1.048 18 K CA 1.331 57.629 56.287 0.017 0.000 0.932 18 K CB -0.247 32.260 32.500 0.011 0.000 0.715 18 K HN 0.142 nan 8.250 nan 0.000 0.437 19 A N 1.327 124.163 122.820 0.027 0.000 1.908 19 A HA -0.156 4.164 4.320 0.000 0.000 0.218 19 A C 2.167 179.791 177.584 0.067 0.000 1.181 19 A CA 1.560 53.618 52.037 0.036 0.000 0.627 19 A CB -0.723 18.295 19.000 0.030 0.000 0.818 19 A HN 0.366 nan 8.150 nan 0.000 0.445 20 L N 0.269 121.543 121.223 0.084 0.000 2.046 20 L HA -0.193 4.147 4.340 0.000 0.000 0.208 20 L C 3.057 180.013 176.870 0.143 0.000 1.077 20 L CA 1.643 56.582 54.840 0.166 0.000 0.747 20 L CB -0.501 41.639 42.059 0.133 0.000 0.896 20 L HN 0.598 nan 8.230 nan 0.000 0.432 21 S N -1.052 114.691 115.700 0.072 0.000 2.382 21 S HA -0.181 4.289 4.470 0.000 0.000 0.228 21 S C 1.511 176.106 174.600 -0.009 0.000 1.027 21 S CA 1.238 59.456 58.200 0.030 0.000 0.991 21 S CB -0.463 62.750 63.200 0.021 0.000 0.823 21 S HN 0.363 nan 8.310 nan 0.000 0.469 22 D N 2.400 122.800 120.400 -0.001 0.000 2.219 22 D HA 0.129 4.769 4.640 0.000 0.000 0.205 22 D C 1.786 178.058 176.300 -0.047 0.000 0.970 22 D CA 1.185 55.174 54.000 -0.019 0.000 0.851 22 D CB -0.398 40.400 40.800 -0.004 0.000 0.943 22 D HN 0.593 nan 8.370 nan 0.000 0.488 23 A N -0.574 122.216 122.820 -0.050 0.000 2.251 23 A HA 0.463 4.783 4.320 0.000 0.000 0.209 23 A C 1.700 179.037 177.584 -0.413 0.000 1.187 23 A CA 0.891 52.847 52.037 -0.135 0.000 0.823 23 A CB -0.053 18.956 19.000 0.014 0.000 0.846 23 A HN 0.221 nan 8.150 nan 0.000 0.486 24 G N -2.032 106.573 108.800 -0.325 0.000 2.176 24 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 24 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 24 G C -0.093 174.569 174.900 -0.396 0.000 0.986 24 G CA 0.146 45.026 45.100 -0.368 0.000 0.643 24 G HN 0.511 nan 8.290 nan 0.000 0.522 25 Y N 0.464 120.763 120.300 -0.002 0.000 2.676 25 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 25 Y C 1.367 177.266 175.900 -0.002 0.000 1.057 25 Y CA -0.671 57.428 58.100 -0.001 0.000 1.314 25 Y CB 1.351 39.810 38.460 -0.002 0.000 1.164 25 Y HN -0.028 nan 8.280 nan 0.000 0.509 26 V N 1.444 121.418 119.914 0.100 0.000 3.263 26 V HA 0.117 4.237 4.120 0.000 0.000 0.248 26 V C 1.462 177.589 176.094 0.056 0.000 1.145 26 V CA 0.656 62.991 62.300 0.058 0.000 1.107 26 V CB 0.182 32.019 31.823 0.023 0.000 0.797 26 V HN 0.842 nan 8.190 nan 0.000 0.467 27 G N 2.346 111.186 108.800 0.067 0.000 2.444 27 G HA2 0.549 4.509 3.960 0.000 0.000 0.303 27 G HA3 0.549 4.509 3.960 0.000 0.000 0.303 27 G C -0.394 174.534 174.900 0.047 0.000 1.032 27 G CA -0.169 44.961 45.100 0.049 0.000 1.137 27 G HN 0.405 nan 8.290 nan 0.000 0.430 28 M N 0.577 120.197 119.600 0.034 0.000 2.531 28 M HA 0.702 5.182 4.480 0.000 0.000 0.286 28 M C -0.901 175.409 176.300 0.017 0.000 1.232 28 M CA -0.743 54.572 55.300 0.023 0.000 0.877 28 M CB 2.312 34.926 32.600 0.022 0.000 1.726 28 M HN 0.045 nan 8.290 nan 0.000 0.463 29 T N 1.732 116.293 114.554 0.012 0.000 2.823 29 T HA 0.702 5.052 4.350 0.000 0.000 0.279 29 T C -0.931 173.774 174.700 0.009 0.000 0.998 29 T CA -0.611 61.495 62.100 0.011 0.000 0.994 29 T CB 1.861 70.736 68.868 0.011 0.000 0.960 29 T HN 0.535 nan 8.240 nan 0.000 0.448 30 V N 3.338 123.257 119.914 0.008 0.000 2.540 30 V HA 0.765 4.885 4.120 0.000 0.000 0.302 30 V C -0.315 175.784 176.094 0.007 0.000 1.035 30 V CA -0.693 61.611 62.300 0.006 0.000 0.873 30 V CB 1.991 33.818 31.823 0.005 0.000 0.992 30 V HN 1.087 nan 8.190 nan 0.000 0.428 31 S N 3.277 118.981 115.700 0.007 0.000 2.549 31 S HA 0.669 5.139 4.470 0.000 0.000 0.280 31 S C -1.134 173.471 174.600 0.008 0.000 1.109 31 S CA -1.005 57.201 58.200 0.009 0.000 0.905 31 S CB 2.267 65.474 63.200 0.011 0.000 1.081 31 S HN 0.552 nan 8.310 nan 0.000 0.477 32 E N 1.658 121.863 120.200 0.007 0.000 2.229 32 E HA 0.508 4.858 4.350 0.000 0.000 0.283 32 E C 0.324 176.929 176.600 0.009 0.000 1.030 32 E CA -0.475 55.929 56.400 0.006 0.000 0.836 32 E CB 1.489 31.192 29.700 0.004 0.000 1.068 32 E HN 0.736 nan 8.360 nan 0.000 0.401 33 V N -0.275 119.645 119.914 0.010 0.000 3.119 33 V HA 0.660 4.780 4.120 0.000 0.000 0.311 33 V C -0.588 175.513 176.094 0.012 0.000 1.259 33 V CA -1.081 61.228 62.300 0.014 0.000 1.067 33 V CB 2.196 34.032 31.823 0.022 0.000 1.123 33 V HN 0.458 nan 8.190 nan 0.000 0.463 34 K N -0.021 120.388 120.400 0.014 0.000 2.371 34 K HA 0.779 5.099 4.320 0.000 0.000 0.251 34 K C -0.522 176.089 176.600 0.019 0.000 0.934 34 K CA -0.231 56.064 56.287 0.013 0.000 0.798 34 K CB 2.314 34.820 32.500 0.010 0.000 1.204 34 K HN 1.228 nan 8.250 nan 0.000 0.427 35 G N 1.427 110.238 108.800 0.017 0.000 2.542 35 G HA2 0.471 4.431 3.960 0.000 0.000 0.311 35 G HA3 0.471 4.431 3.960 0.000 0.000 0.311 35 G C -1.389 173.523 174.900 0.020 0.000 1.298 35 G CA -0.591 44.523 45.100 0.023 0.000 0.973 35 G HN 0.470 nan 8.290 nan 0.000 0.487 36 R N 0.954 121.468 120.500 0.024 0.000 2.393 36 R HA 0.651 4.991 4.340 0.000 0.000 0.310 36 R C 0.297 176.612 176.300 0.025 0.000 0.968 36 R CA -0.335 55.777 56.100 0.021 0.000 0.867 36 R CB 1.415 31.726 30.300 0.018 0.000 1.124 36 R HN 0.644 nan 8.270 nan 0.000 0.450 37 G N 0.990 109.802 108.800 0.020 0.000 2.537 37 G HA2 0.321 4.281 3.960 0.000 0.000 0.323 37 G HA3 0.321 4.281 3.960 0.000 0.000 0.323 37 G C 0.925 175.836 174.900 0.018 0.000 1.207 37 G CA -0.434 44.679 45.100 0.021 0.000 0.976 37 G HN 0.537 nan 8.290 nan 0.000 0.487 38 V N -1.460 118.465 119.914 0.018 0.000 2.439 38 V HA -0.313 3.807 4.120 0.000 0.000 0.253 38 V C 2.414 178.515 176.094 0.011 0.000 1.074 38 V CA 2.648 64.957 62.300 0.015 0.000 1.076 38 V CB -1.193 30.639 31.823 0.015 0.000 0.664 38 V HN 0.836 nan 8.190 nan 0.000 0.461 39 Q N 1.685 121.491 119.800 0.010 0.000 1.954 39 Q HA -0.197 4.143 4.340 0.000 0.000 0.215 39 Q C 1.939 177.944 176.000 0.008 0.000 1.026 39 Q CA 3.550 59.358 55.803 0.008 0.000 0.881 39 Q CB -0.608 28.134 28.738 0.007 0.000 0.977 39 Q HN 0.909 nan 8.270 nan 0.000 0.416 40 G N -1.547 107.259 108.800 0.009 0.000 3.134 40 G HA2 0.103 4.063 3.960 0.000 0.000 0.195 40 G HA3 0.103 4.063 3.960 0.000 0.000 0.195 40 G C 0.508 175.413 174.900 0.009 0.000 1.054 40 G CA 0.260 45.365 45.100 0.009 0.000 0.828 40 G HN 1.282 nan 8.290 nan 0.000 0.462 41 G N -1.204 107.601 108.800 0.008 0.000 2.384 41 G HA2 0.507 4.467 3.960 0.000 0.000 0.668 41 G HA3 0.507 4.467 3.960 0.000 0.000 0.668 41 G C 0.188 175.092 174.900 0.008 0.000 1.280 41 G CA 0.587 45.692 45.100 0.008 0.000 0.992 41 G HN 1.922 nan 8.290 nan 0.000 0.512 42 I N -1.309 119.266 120.570 0.008 0.000 2.720 42 I HA 0.960 5.130 4.170 0.000 0.000 0.287 42 I C 2.270 178.394 176.117 0.011 0.000 1.090 42 I CA 1.128 62.433 61.300 0.009 0.000 1.384 42 I CB 0.200 38.205 38.000 0.008 0.000 1.420 42 I HN 2.790 nan 8.210 nan 0.000 0.575 43 V N 0.584 120.506 119.914 0.014 0.000 2.040 43 V HA 0.383 4.503 4.120 0.000 0.000 0.337 43 V C 0.170 176.275 176.094 0.019 0.000 2.753 43 V CA 1.426 63.735 62.300 0.014 0.000 3.583 43 V CB -2.214 29.616 31.823 0.011 0.000 1.083 43 V HN 2.547 nan 8.190 nan 0.000 1.212 44 E N 1.343 121.558 120.200 0.024 0.000 2.204 44 E HA 0.890 5.240 4.350 0.000 0.000 0.276 44 E C -0.087 176.543 176.600 0.050 0.000 0.974 44 E CA -0.304 56.117 56.400 0.035 0.000 0.815 44 E CB 1.113 30.832 29.700 0.031 0.000 1.119 44 E HN 1.558 nan 8.360 nan 0.000 0.393 45 R N 0.970 121.509 120.500 0.066 0.000 2.532 45 R HA 0.728 5.068 4.340 0.000 0.000 0.297 45 R C -1.338 175.051 176.300 0.148 0.000 0.984 45 R CA -0.930 55.217 56.100 0.079 0.000 0.884 45 R CB 1.335 31.661 30.300 0.043 0.000 1.182 45 R HN 0.657 nan 8.270 nan 0.000 0.442 46 Y N 1.966 122.267 120.300 0.001 0.000 2.441 46 Y HA 0.274 4.824 4.550 0.000 0.000 0.334 46 Y C -0.041 175.860 175.900 0.001 0.000 1.061 46 Y CA -0.889 57.212 58.100 0.001 0.000 1.032 46 Y CB 1.908 40.368 38.460 0.001 0.000 1.266 46 Y HN 0.884 nan 8.280 nan 0.000 0.441 47 R N 4.311 124.390 120.500 -0.703 0.000 3.422 47 R HA -0.179 4.161 4.340 0.000 0.000 0.267 47 R C 0.907 177.055 176.300 -0.252 0.000 1.074 47 R CA 1.590 57.327 56.100 -0.606 0.000 0.718 47 R CB -1.566 28.210 30.300 -0.872 0.000 1.157 47 R HN 1.869 nan 8.270 nan 0.000 0.440 48 G N -1.085 107.624 108.800 -0.153 0.000 2.196 48 G HA2 -0.395 3.565 3.960 0.000 0.000 0.268 48 G HA3 -0.395 3.565 3.960 0.000 0.000 0.268 48 G C 0.011 174.886 174.900 -0.041 0.000 0.975 48 G CA 0.785 45.839 45.100 -0.076 0.000 0.648 48 G HN 0.432 nan 8.290 nan 0.000 0.538 49 R N 0.566 121.047 120.500 -0.031 0.000 2.536 49 R HA 0.696 5.036 4.340 0.000 0.000 0.279 49 R C 0.153 176.473 176.300 0.033 0.000 1.001 49 R CA 0.164 56.271 56.100 0.010 0.000 1.027 49 R CB 0.304 30.624 30.300 0.034 0.000 1.096 49 R HN 0.649 nan 8.270 nan 0.000 0.502 50 E N 0.080 120.298 120.200 0.030 0.000 2.156 50 E HA 0.534 4.884 4.350 0.000 0.000 0.279 50 E C -0.897 175.725 176.600 0.038 0.000 0.965 50 E CA -0.614 55.806 56.400 0.033 0.000 0.789 50 E CB 0.935 30.647 29.700 0.021 0.000 1.098 50 E HN 0.654 nan 8.360 nan 0.000 0.397 51 Y N 1.652 121.977 120.300 0.043 0.000 2.376 51 Y HA 0.629 5.179 4.550 0.000 0.000 0.326 51 Y C -0.048 175.867 175.900 0.025 0.000 0.970 51 Y CA -1.496 56.626 58.100 0.035 0.000 1.248 51 Y CB 0.004 38.489 38.460 0.042 0.000 1.117 51 Y HN 0.704 nan 8.280 nan 0.000 0.476 52 I N 3.714 124.295 120.570 0.019 0.000 2.416 52 I HA 0.326 4.496 4.170 0.000 0.000 0.288 52 I C 0.042 176.166 176.117 0.012 0.000 1.051 52 I CA -0.493 60.816 61.300 0.014 0.000 1.375 52 I CB 1.521 39.529 38.000 0.012 0.000 1.407 52 I HN 0.469 nan 8.210 nan 0.000 0.516 53 V N 6.650 126.570 119.914 0.010 0.000 2.288 53 V HA 0.099 4.219 4.120 0.000 0.000 0.266 53 V C 0.379 176.477 176.094 0.007 0.000 1.048 53 V CA -0.272 62.032 62.300 0.007 0.000 0.842 53 V CB 0.639 32.465 31.823 0.005 0.000 1.064 53 V HN 0.865 nan 8.190 nan 0.000 0.472 54 D N 3.351 123.756 120.400 0.008 0.000 2.379 54 D HA 0.075 4.715 4.640 0.000 0.000 0.208 54 D C 0.175 176.481 176.300 0.009 0.000 1.065 54 D CA -0.084 53.921 54.000 0.009 0.000 0.848 54 D CB 0.481 41.286 40.800 0.009 0.000 0.949 54 D HN 0.306 nan 8.370 nan 0.000 0.509 55 L N 1.609 122.836 121.223 0.008 0.000 2.298 55 L HA 0.473 4.813 4.340 0.000 0.000 0.284 55 L C -0.359 176.514 176.870 0.006 0.000 1.013 55 L CA -1.277 53.568 54.840 0.008 0.000 0.824 55 L CB 1.238 43.302 42.059 0.008 0.000 1.221 55 L HN 0.114 nan 8.230 nan 0.000 0.418 56 I N 1.870 122.444 120.570 0.006 0.000 2.892 56 I HA 0.787 4.957 4.170 0.000 0.000 0.306 56 I C -2.629 173.491 176.117 0.004 0.000 1.078 56 I CA -2.537 58.766 61.300 0.004 0.000 1.032 56 I CB 1.889 39.891 38.000 0.003 0.000 1.229 56 I HN 0.312 nan 8.210 nan 0.000 0.435 57 P HA 0.232 nan 4.420 nan 0.000 0.267 57 P C -1.159 176.142 177.300 0.001 0.000 1.205 57 P CA -0.003 63.098 63.100 0.002 0.000 0.765 57 P CB 0.419 32.119 31.700 0.000 0.000 0.828 58 K N 1.449 121.850 120.400 0.003 0.000 2.466 58 K HA 0.631 4.951 4.320 0.000 0.000 0.260 58 K C -1.127 175.473 176.600 0.000 0.000 1.011 58 K CA -0.968 55.319 56.287 -0.000 0.000 0.871 58 K CB 1.920 34.421 32.500 0.002 0.000 1.404 58 K HN 0.038 nan 8.250 nan 0.000 0.450 59 V N 1.410 121.321 119.914 -0.004 0.000 2.495 59 V HA 0.339 4.459 4.120 0.000 0.000 0.298 59 V C -0.279 175.812 176.094 -0.006 0.000 1.031 59 V CA -0.870 61.428 62.300 -0.004 0.000 0.871 59 V CB 1.827 33.647 31.823 -0.006 0.000 0.988 59 V HN 0.558 nan 8.190 nan 0.000 0.432 60 K N 5.687 126.087 120.400 0.001 0.000 2.263 60 K HA 0.599 4.919 4.320 0.000 0.000 0.272 60 K C -1.100 175.500 176.600 -0.000 0.000 1.033 60 K CA -0.461 55.828 56.287 0.003 0.000 0.884 60 K CB 0.856 33.370 32.500 0.022 0.000 1.107 60 K HN 0.629 nan 8.250 nan 0.000 0.460 61 I N 3.767 124.330 120.570 -0.011 0.000 2.359 61 I HA 0.237 4.407 4.170 0.000 0.000 0.294 61 I C -0.286 175.825 176.117 -0.009 0.000 0.987 61 I CA -0.652 60.642 61.300 -0.011 0.000 1.225 61 I CB 1.672 39.660 38.000 -0.020 0.000 1.366 61 I HN 0.535 nan 8.210 nan 0.000 0.466 62 E N 6.070 126.270 120.200 -0.001 0.000 2.191 62 E HA 0.541 4.891 4.350 0.000 0.000 0.263 62 E C -1.449 175.149 176.600 -0.003 0.000 0.881 62 E CA -0.823 55.578 56.400 0.002 0.000 0.757 62 E CB 2.864 32.572 29.700 0.013 0.000 1.147 62 E HN 0.209 nan 8.360 nan 0.000 0.414 63 L N 3.557 124.771 121.223 -0.015 0.000 2.406 63 L HA 0.380 4.720 4.340 0.000 0.000 0.272 63 L C -1.403 175.454 176.870 -0.021 0.000 0.980 63 L CA -0.925 53.903 54.840 -0.020 0.000 0.831 63 L CB 1.951 43.978 42.059 -0.054 0.000 1.253 63 L HN 0.338 nan 8.230 nan 0.000 0.406 64 V N 5.928 125.840 119.914 -0.003 0.000 2.364 64 V HA 0.669 4.789 4.120 0.000 0.000 0.272 64 V C -0.062 176.036 176.094 0.007 0.000 1.036 64 V CA -0.344 61.956 62.300 0.000 0.000 0.880 64 V CB 1.459 33.287 31.823 0.009 0.000 0.991 64 V HN 0.633 nan 8.190 nan 0.000 0.460 65 V N 2.323 122.234 119.914 -0.006 0.000 3.102 65 V HA 0.639 4.759 4.120 0.000 0.000 0.312 65 V C -0.257 175.846 176.094 0.015 0.000 1.135 65 V CA -1.539 60.767 62.300 0.009 0.000 1.022 65 V CB 1.864 33.657 31.823 -0.050 0.000 1.056 65 V HN 0.677 nan 8.190 nan 0.000 0.436 66 K N 1.535 121.958 120.400 0.038 0.000 2.485 66 K HA 0.047 4.367 4.320 0.000 0.000 0.277 66 K C 1.500 178.112 176.600 0.019 0.000 0.990 66 K CA 0.795 57.101 56.287 0.032 0.000 0.994 66 K CB 0.782 33.310 32.500 0.047 0.000 0.906 66 K HN 0.974 nan 8.250 nan 0.000 0.488 67 E N 3.398 123.606 120.200 0.013 0.000 2.171 67 E HA -0.289 4.061 4.350 0.000 0.000 0.197 67 E C 1.069 177.674 176.600 0.009 0.000 0.997 67 E CA 1.602 58.006 56.400 0.006 0.000 0.810 67 E CB -0.050 29.654 29.700 0.007 0.000 0.738 67 E HN 0.684 nan 8.360 nan 0.000 0.467 68 E N 1.003 121.215 120.200 0.019 0.000 2.268 68 E HA -0.195 4.155 4.350 0.000 0.000 0.195 68 E C 0.760 177.380 176.600 0.034 0.000 0.995 68 E CA 1.127 57.542 56.400 0.025 0.000 0.836 68 E CB -0.101 29.616 29.700 0.029 0.000 0.763 68 E HN 0.337 nan 8.360 nan 0.000 0.491 69 D N 0.836 121.259 120.400 0.039 0.000 2.339 69 D HA 0.050 4.690 4.640 0.000 0.000 0.217 69 D C 1.899 178.170 176.300 -0.049 0.000 1.050 69 D CA 0.067 54.097 54.000 0.050 0.000 0.856 69 D CB 0.562 41.444 40.800 0.137 0.000 0.922 69 D HN 0.043 nan 8.370 nan 0.000 0.518 70 V N 1.400 121.285 119.914 -0.048 0.000 2.295 70 V HA -0.221 3.899 4.120 0.000 0.000 0.246 70 V C 1.941 177.994 176.094 -0.067 0.000 1.049 70 V CA 1.640 63.896 62.300 -0.074 0.000 1.024 70 V CB -0.236 31.562 31.823 -0.041 0.000 0.648 70 V HN 0.125 nan 8.190 nan 0.000 0.447 71 D N 0.031 120.412 120.400 -0.032 0.000 2.117 71 D HA -0.177 4.463 4.640 0.000 0.000 0.197 71 D C 2.058 178.345 176.300 -0.022 0.000 0.987 71 D CA 1.570 55.557 54.000 -0.022 0.000 0.829 71 D CB -0.370 40.427 40.800 -0.004 0.000 0.961 71 D HN 0.423 nan 8.370 nan 0.000 0.460 72 N N 0.491 119.186 118.700 -0.008 0.000 2.142 72 N HA -0.122 4.618 4.740 0.000 0.000 0.186 72 N C 1.822 177.312 175.510 -0.034 0.000 1.023 72 N CA 0.661 53.723 53.050 0.021 0.000 0.852 72 N CB -0.181 38.371 38.487 0.109 0.000 0.998 72 N HN -0.066 nan 8.380 nan 0.000 0.424 73 V N 1.092 120.901 119.914 -0.176 0.000 2.287 73 V HA -0.212 3.908 4.120 0.000 0.000 0.248 73 V C 2.291 178.303 176.094 -0.137 0.000 1.053 73 V CA 1.450 63.584 62.300 -0.277 0.000 1.027 73 V CB -0.463 31.104 31.823 -0.427 0.000 0.646 73 V HN 0.338 nan 8.190 nan 0.000 0.447 74 I N -0.077 120.430 120.570 -0.104 0.000 2.226 74 I HA -0.244 3.926 4.170 0.000 0.000 0.245 74 I C 2.348 178.435 176.117 -0.050 0.000 1.100 74 I CA 1.622 62.878 61.300 -0.074 0.000 1.374 74 I CB -0.523 37.442 38.000 -0.059 0.000 1.057 74 I HN 0.344 nan 8.210 nan 0.000 0.413 75 D N 1.058 121.438 120.400 -0.033 0.000 2.092 75 D HA -0.169 4.471 4.640 0.000 0.000 0.193 75 D C 2.248 178.542 176.300 -0.010 0.000 0.994 75 D CA 1.478 55.469 54.000 -0.015 0.000 0.828 75 D CB -0.251 40.549 40.800 0.000 0.000 0.963 75 D HN 0.326 nan 8.370 nan 0.000 0.450 76 I N 0.730 121.298 120.570 -0.002 0.000 2.163 76 I HA -0.249 3.921 4.170 0.000 0.000 0.243 76 I C 2.462 178.575 176.117 -0.007 0.000 1.085 76 I CA 0.758 62.064 61.300 0.011 0.000 1.347 76 I CB -0.171 37.856 38.000 0.045 0.000 1.044 76 I HN -0.025 nan 8.210 nan 0.000 0.408 77 I N 0.011 120.564 120.570 -0.029 0.000 2.179 77 I HA -0.347 3.823 4.170 0.000 0.000 0.242 77 I C 2.701 178.796 176.117 -0.036 0.000 1.088 77 I CA 1.349 62.627 61.300 -0.038 0.000 1.357 77 I CB -0.443 37.521 38.000 -0.061 0.000 1.051 77 I HN 0.364 nan 8.210 nan 0.000 0.409 78 C N 0.584 119.861 119.300 -0.038 0.000 2.429 78 C HA -0.147 4.313 4.460 0.000 0.000 0.277 78 C C 2.677 177.653 174.990 -0.023 0.000 1.262 78 C CA 0.805 59.802 59.018 -0.035 0.000 1.733 78 C CB -1.061 26.659 27.740 -0.034 0.000 2.010 78 C HN 0.490 nan 8.230 nan 0.000 0.483 79 E N 0.851 121.042 120.200 -0.015 0.000 2.038 79 E HA -0.217 4.133 4.350 0.000 0.000 0.195 79 E C 1.556 178.151 176.600 -0.008 0.000 1.000 79 E CA 1.688 58.083 56.400 -0.008 0.000 0.803 79 E CB -0.236 29.463 29.700 -0.002 0.000 0.750 79 E HN 0.703 nan 8.360 nan 0.000 0.448 80 N N -0.695 118.001 118.700 -0.008 0.000 2.424 80 N HA 0.052 4.792 4.740 0.000 0.000 0.178 80 N C 1.104 176.608 175.510 -0.011 0.000 1.060 80 N CA 0.655 53.702 53.050 -0.006 0.000 0.901 80 N CB 0.485 38.972 38.487 -0.001 0.000 0.979 80 N HN 0.069 nan 8.380 nan 0.000 0.451 81 A N 1.004 123.813 122.820 -0.018 0.000 2.115 81 A HA 0.076 4.396 4.320 0.000 0.000 0.211 81 A C 0.871 178.441 177.584 -0.022 0.000 1.169 81 A CA -0.177 51.846 52.037 -0.023 0.000 0.787 81 A CB -0.092 18.887 19.000 -0.034 0.000 0.858 81 A HN 0.274 nan 8.150 nan 0.000 0.474 82 R N 0.135 120.623 120.500 -0.021 0.000 2.594 82 R HA 0.364 4.704 4.340 0.000 0.000 0.272 82 R C 0.442 176.733 176.300 -0.014 0.000 1.074 82 R CA 0.794 56.883 56.100 -0.019 0.000 1.105 82 R CB 0.139 30.428 30.300 -0.018 0.000 1.008 82 R HN 0.128 nan 8.270 nan 0.000 0.472 83 T N -2.386 112.160 114.554 -0.013 0.000 2.969 83 T HA 0.261 4.611 4.350 0.000 0.000 0.258 83 T C 1.264 175.959 174.700 -0.008 0.000 0.962 83 T CA 0.198 62.293 62.100 -0.009 0.000 0.903 83 T CB 0.468 69.330 68.868 -0.009 0.000 1.177 83 T HN 0.938 nan 8.240 nan 0.000 0.511 84 G N 1.848 110.643 108.800 -0.009 0.000 2.175 84 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 84 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 84 G C -0.163 174.733 174.900 -0.006 0.000 0.982 84 G CA -0.053 45.042 45.100 -0.007 0.000 0.641 84 G HN 0.650 nan 8.290 nan 0.000 0.527 85 N N 1.071 119.767 118.700 -0.007 0.000 2.443 85 N HA 0.547 5.287 4.740 0.000 0.000 0.293 85 N C -2.842 172.664 175.510 -0.007 0.000 1.159 85 N CA -1.420 51.627 53.050 -0.006 0.000 0.904 85 N CB 1.320 39.804 38.487 -0.005 0.000 1.214 85 N HN -0.030 nan 8.380 nan 0.000 0.513 86 P HA 0.102 nan 4.420 nan 0.000 0.266 86 P C 0.698 177.995 177.300 -0.005 0.000 1.195 86 P CA 0.664 63.762 63.100 -0.004 0.000 0.768 86 P CB 0.321 32.020 31.700 -0.001 0.000 0.838 87 G N 2.378 111.174 108.800 -0.007 0.000 2.144 87 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 87 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 87 G C 0.731 175.622 174.900 -0.016 0.000 0.988 87 G CA 0.002 45.097 45.100 -0.009 0.000 0.659 87 G HN 0.439 nan 8.290 nan 0.000 0.522 88 D N 0.539 120.927 120.400 -0.021 0.000 2.264 88 D HA 0.384 5.024 4.640 0.000 0.000 0.208 88 D C 1.787 178.061 176.300 -0.043 0.000 0.966 88 D CA 2.504 56.486 54.000 -0.028 0.000 0.864 88 D CB 0.034 40.817 40.800 -0.028 0.000 0.933 88 D HN 1.702 nan 8.370 nan 0.000 0.499 89 G N -0.680 108.090 108.800 -0.050 0.000 2.373 89 G HA2 -0.005 3.955 3.960 0.000 0.000 0.634 89 G HA3 -0.005 3.955 3.960 0.000 0.000 0.634 89 G C -1.221 173.605 174.900 -0.124 0.000 1.267 89 G CA -0.856 44.197 45.100 -0.079 0.000 1.008 89 G HN -0.032 nan 8.290 nan 0.000 0.497 90 K N -0.713 119.554 120.400 -0.222 0.000 2.508 90 K HA 0.707 5.027 4.320 0.000 0.000 0.260 90 K C -0.748 175.503 176.600 -0.581 0.000 0.949 90 K CA -0.710 55.351 56.287 -0.376 0.000 0.834 90 K CB 2.521 34.740 32.500 -0.468 0.000 1.365 90 K HN 0.581 nan 8.250 nan 0.000 0.437 91 I N 1.887 122.122 120.570 -0.559 0.000 2.474 91 I HA 0.443 4.613 4.170 0.000 0.000 0.294 91 I C -0.996 174.826 176.117 -0.492 0.000 1.005 91 I CA -0.901 60.117 61.300 -0.471 0.000 1.113 91 I CB 1.014 38.886 38.000 -0.213 0.000 1.289 91 I HN 0.306 nan 8.210 nan 0.000 0.436 92 F N 4.720 124.658 119.950 -0.019 0.000 2.520 92 F HA 0.553 5.080 4.527 -0.000 0.000 0.322 92 F C -0.160 175.627 175.800 -0.021 0.000 1.103 92 F CA -1.118 56.871 58.000 -0.017 0.000 0.926 92 F CB 1.808 40.800 39.000 -0.014 0.000 1.154 92 F HN -0.066 nan 8.300 nan 0.000 0.453 93 V N 4.778 124.795 119.914 0.171 0.000 2.384 93 V HA 0.505 4.625 4.120 0.000 0.000 0.287 93 V C -0.151 175.983 176.094 0.068 0.000 1.020 93 V CA -0.613 61.735 62.300 0.081 0.000 0.850 93 V CB 1.543 33.392 31.823 0.042 0.000 0.987 93 V HN 0.583 nan 8.190 nan 0.000 0.436 94 I N 7.016 127.615 120.570 0.048 0.000 2.509 94 I HA 0.444 4.614 4.170 0.000 0.000 0.293 94 I C -2.317 173.810 176.117 0.016 0.000 1.020 94 I CA -2.225 59.092 61.300 0.029 0.000 1.088 94 I CB 3.038 41.055 38.000 0.029 0.000 1.267 94 I HN 0.426 nan 8.210 nan 0.000 0.430 95 P HA 0.086 nan 4.420 nan 0.000 0.271 95 P C -0.804 176.500 177.300 0.005 0.000 1.216 95 P CA -0.047 63.057 63.100 0.006 0.000 0.771 95 P CB 1.068 32.770 31.700 0.003 0.000 0.864 96 V N 4.282 124.199 119.914 0.006 0.000 2.409 96 V HA 0.150 4.270 4.120 0.000 0.000 0.291 96 V C 1.313 177.410 176.094 0.005 0.000 1.020 96 V CA -0.118 62.186 62.300 0.006 0.000 0.848 96 V CB 1.221 33.048 31.823 0.007 0.000 0.990 96 V HN 0.528 nan 8.190 nan 0.000 0.430 97 E N 3.627 123.830 120.200 0.004 0.000 2.318 97 E HA 0.174 4.524 4.350 0.000 0.000 0.193 97 E C 0.211 176.813 176.600 0.005 0.000 0.998 97 E CA 0.426 56.828 56.400 0.004 0.000 0.859 97 E CB 0.491 30.193 29.700 0.002 0.000 0.812 97 E HN 0.536 nan 8.360 nan 0.000 0.492 98 R N -0.099 120.404 120.500 0.005 0.000 2.594 98 R HA 0.406 4.746 4.340 0.000 0.000 0.265 98 R C -1.638 174.666 176.300 0.007 0.000 1.070 98 R CA -0.495 55.608 56.100 0.006 0.000 0.909 98 R CB 2.460 32.763 30.300 0.005 0.000 1.243 98 R HN -0.177 nan 8.270 nan 0.000 0.455 99 V N 2.557 122.476 119.914 0.008 0.000 2.588 99 V HA 0.589 4.709 4.120 0.000 0.000 0.304 99 V C -0.640 175.459 176.094 0.008 0.000 1.042 99 V CA -0.784 61.522 62.300 0.009 0.000 0.877 99 V CB 2.046 33.876 31.823 0.012 0.000 0.996 99 V HN 0.455 nan 8.190 nan 0.000 0.425 100 V N 4.159 124.077 119.914 0.008 0.000 2.709 100 V HA 0.550 4.670 4.120 0.000 0.000 0.308 100 V C -0.165 175.933 176.094 0.008 0.000 1.062 100 V CA -0.937 61.367 62.300 0.007 0.000 0.901 100 V CB 2.228 34.054 31.823 0.006 0.000 1.003 100 V HN 0.883 nan 8.190 nan 0.000 0.425 101 R N 2.449 122.953 120.500 0.007 0.000 2.221 101 R HA 0.460 4.800 4.340 0.000 0.000 0.327 101 R C 0.616 176.920 176.300 0.006 0.000 1.033 101 R CA -0.262 55.842 56.100 0.007 0.000 0.887 101 R CB 1.428 31.733 30.300 0.007 0.000 1.057 101 R HN 0.604 nan 8.270 nan 0.000 0.455 102 V N 4.910 124.828 119.914 0.006 0.000 2.287 102 V HA -0.279 3.841 4.120 0.000 0.000 0.248 102 V C 2.501 178.598 176.094 0.004 0.000 1.053 102 V CA 1.912 64.215 62.300 0.005 0.000 1.027 102 V CB -0.612 31.214 31.823 0.005 0.000 0.646 102 V HN 0.783 nan 8.190 nan 0.000 0.447 103 R N 0.289 120.791 120.500 0.004 0.000 2.083 103 R HA -0.169 4.171 4.340 0.000 0.000 0.237 103 R C 2.238 178.540 176.300 0.004 0.000 1.137 103 R CA 2.230 58.332 56.100 0.004 0.000 0.951 103 R CB -0.423 29.880 30.300 0.004 0.000 0.851 103 R HN 0.707 nan 8.270 nan 0.000 0.434 104 T N -3.026 111.530 114.554 0.004 0.000 3.040 104 T HA 0.218 4.568 4.350 0.000 0.000 0.250 104 T C 0.697 175.399 174.700 0.004 0.000 1.058 104 T CA -0.153 61.949 62.100 0.004 0.000 0.988 104 T CB 0.313 69.183 68.868 0.004 0.000 0.993 104 T HN 0.209 nan 8.240 nan 0.000 0.519 105 K N 1.252 121.654 120.400 0.004 0.000 3.349 105 K HA -0.186 4.134 4.320 0.000 0.000 0.310 105 K C 0.222 176.824 176.600 0.004 0.000 1.267 105 K CA 1.230 57.519 56.287 0.004 0.000 0.920 105 K CB -1.131 31.371 32.500 0.003 0.000 1.240 105 K HN 0.932 nan 8.250 nan 0.000 0.453 106 E N 1.102 121.304 120.200 0.005 0.000 2.349 106 E HA 0.306 4.656 4.350 0.000 0.000 0.262 106 E C -0.330 176.273 176.600 0.006 0.000 1.088 106 E CA -0.591 55.812 56.400 0.005 0.000 0.899 106 E CB 1.278 30.981 29.700 0.005 0.000 1.044 106 E HN 0.269 nan 8.360 nan 0.000 0.420 107 E N 0.860 121.063 120.200 0.006 0.000 2.343 107 E HA 0.520 4.870 4.350 0.000 0.000 0.270 107 E C -0.397 176.208 176.600 0.007 0.000 0.895 107 E CA -0.171 56.233 56.400 0.006 0.000 0.767 107 E CB 1.638 31.341 29.700 0.005 0.000 1.248 107 E HN 0.885 nan 8.360 nan 0.000 0.440 108 G N 2.961 111.766 108.800 0.008 0.000 2.548 108 G HA2 -0.220 3.740 3.960 0.000 0.000 0.208 108 G HA3 -0.220 3.740 3.960 0.000 0.000 0.208 108 G C 0.411 175.317 174.900 0.012 0.000 1.308 108 G CA -0.026 45.080 45.100 0.009 0.000 0.924 108 G HN 0.505 nan 8.290 nan 0.000 0.540 109 K N 1.187 121.595 120.400 0.013 0.000 2.097 109 K HA -0.089 4.231 4.320 0.000 0.000 0.206 109 K C 2.674 179.283 176.600 0.015 0.000 1.049 109 K CA 2.410 58.706 56.287 0.016 0.000 0.933 109 K CB -0.644 31.866 32.500 0.016 0.000 0.717 109 K HN 0.800 nan 8.250 nan 0.000 0.442 110 E N -0.196 120.011 120.200 0.011 0.000 2.097 110 E HA -0.218 4.132 4.350 0.000 0.000 0.196 110 E C 1.862 178.468 176.600 0.010 0.000 1.000 110 E CA 1.480 57.886 56.400 0.010 0.000 0.804 110 E CB -0.416 29.288 29.700 0.007 0.000 0.740 110 E HN 0.187 nan 8.360 nan 0.000 0.454 111 A N 1.395 124.221 122.820 0.011 0.000 1.978 111 A HA -0.080 4.240 4.320 0.000 0.000 0.220 111 A C 1.600 179.193 177.584 0.014 0.000 1.170 111 A CA 0.700 52.744 52.037 0.011 0.000 0.636 111 A CB -0.454 18.552 19.000 0.010 0.000 0.810 111 A HN 0.279 nan 8.150 nan 0.000 0.448 112 L N 1.436 122.670 121.223 0.017 0.000 2.451 112 L HA 0.351 4.691 4.340 0.000 0.000 0.272 112 L C 0.725 177.609 176.870 0.023 0.000 1.258 112 L CA -0.028 54.826 54.840 0.024 0.000 1.132 112 L CB -0.965 41.112 42.059 0.029 0.000 1.361 112 L HN 0.389 nan 8.230 nan 0.000 0.438 113 L N 0.000 121.235 121.223 0.019 0.000 2.949 113 L HA 0.000 4.340 4.340 0.000 0.000 0.249 113 L CA 0.000 54.849 54.840 0.015 0.000 0.813 113 L CB 0.000 42.066 42.059 0.012 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502