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 3g5p_1_B DATA FIRST_RESID 3 DATA SEQUENCE HMSFSHVCQV GDPVLRGVAA PVERAQLGGP ELQRLTQRLV QVMRRRRCVG DATA SEQUENCE LSAPQLGVPR QVLALELPEA LCRECPPRQR ALRQMEPFPL RVFVNPSLRV DATA SEQUENCE LDSRLVTFPE GCESVAGFLA CVPRFQAVQI SGLDPNGEQV VWQASGWAAR DATA SEQUENCE IIQHEMDHLQ GCLFIDKMDS RTFTNVYWMK VND 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.296 175.328 -0.053 0.000 0.993 3 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 3 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 4 M N 2.036 121.742 119.600 0.177 0.000 2.093 4 M HA 0.484 4.962 4.480 -0.005 0.000 0.297 4 M C -1.109 175.191 176.300 -0.000 0.000 0.938 4 M CA -0.582 54.720 55.300 0.004 0.000 0.920 4 M CB 2.072 34.678 32.600 0.010 0.000 1.517 4 M HN 0.411 nan 8.290 nan 0.000 0.427 5 S N 2.767 118.406 115.700 -0.100 0.000 2.638 5 S HA 0.838 5.306 4.470 -0.005 0.000 0.274 5 S C -1.531 172.974 174.600 -0.158 0.000 1.157 5 S CA -0.672 57.521 58.200 -0.012 0.000 0.826 5 S CB 1.545 64.777 63.200 0.053 0.000 1.139 5 S HN 0.482 nan 8.310 nan 0.000 0.474 6 F N 1.150 121.131 119.950 0.051 0.000 2.507 6 F HA 0.751 5.275 4.527 -0.005 0.000 0.327 6 F C 0.734 176.582 175.800 0.080 0.000 1.068 6 F CA -0.297 57.737 58.000 0.057 0.000 0.965 6 F CB 2.500 41.528 39.000 0.047 0.000 1.192 6 F HN 0.621 nan 8.300 nan 0.000 0.476 7 S N -0.539 115.322 115.700 0.268 0.000 2.599 7 S HA 0.598 5.065 4.470 -0.005 0.000 0.287 7 S C -1.556 173.217 174.600 0.289 0.000 1.105 7 S CA -0.841 57.496 58.200 0.229 0.000 0.899 7 S CB 1.837 65.105 63.200 0.113 0.000 1.100 7 S HN 0.750 nan 8.310 nan 0.000 0.482 8 H N -2.198 116.927 119.070 0.093 0.000 2.930 8 H HA 0.755 5.309 4.556 -0.005 0.000 0.371 8 H C -1.513 173.853 175.328 0.063 0.000 1.169 8 H CA -1.146 54.952 56.048 0.082 0.000 1.157 8 H CB 0.540 30.347 29.762 0.077 0.000 1.789 8 H HN 0.309 nan 8.280 nan 0.000 0.547 9 V N 2.666 122.580 119.914 0.000 0.000 2.408 9 V HA 0.077 4.194 4.120 -0.005 0.000 0.267 9 V C 0.414 176.488 176.094 -0.035 0.000 1.047 9 V CA -0.591 61.666 62.300 -0.070 0.000 0.937 9 V CB 0.310 32.144 31.823 0.018 0.000 0.999 9 V HN 0.907 nan 8.190 nan 0.000 0.472 10 C N 5.737 124.957 119.300 -0.133 0.000 2.634 10 C HA 0.193 4.650 4.460 -0.005 0.000 0.417 10 C C 0.617 175.660 174.990 0.087 0.000 1.334 10 C CA -0.539 58.484 59.018 0.009 0.000 1.829 10 C CB -0.449 27.279 27.740 -0.020 0.000 2.665 10 C HN 0.749 nan 8.230 nan 0.000 0.614 11 Q N 1.054 120.932 119.800 0.130 0.000 2.241 11 Q HA 0.429 4.767 4.340 -0.005 0.000 0.262 11 Q C -0.126 175.947 176.000 0.123 0.000 1.014 11 Q CA -0.645 55.243 55.803 0.141 0.000 0.885 11 Q CB 1.642 30.470 28.738 0.150 0.000 1.311 11 Q HN 0.631 nan 8.270 nan 0.000 0.461 12 V N 0.976 120.969 119.914 0.131 0.000 2.599 12 V HA 0.312 4.429 4.120 -0.005 0.000 0.300 12 V C 1.047 177.180 176.094 0.066 0.000 1.034 12 V CA 2.398 64.755 62.300 0.094 0.000 1.115 12 V CB 0.032 31.906 31.823 0.085 0.000 0.934 12 V HN 1.043 nan 8.190 nan 0.000 0.485 13 G N 4.511 113.339 108.800 0.047 0.000 2.541 13 G HA2 -0.187 3.771 3.960 -0.005 0.000 0.201 13 G HA3 -0.187 3.771 3.960 -0.005 0.000 0.201 13 G C 0.197 175.123 174.900 0.042 0.000 1.026 13 G CA 0.117 45.239 45.100 0.037 0.000 0.687 13 G HN 0.856 nan 8.290 nan 0.000 0.492 14 D N 2.826 123.262 120.400 0.059 0.000 2.401 14 D HA 0.320 4.957 4.640 -0.005 0.000 0.254 14 D C -0.300 176.028 176.300 0.046 0.000 1.192 14 D CA -1.156 52.879 54.000 0.059 0.000 0.885 14 D CB 1.661 42.506 40.800 0.075 0.000 1.147 14 D HN 0.213 nan 8.370 nan 0.000 0.478 15 P HA -0.132 nan 4.420 nan 0.000 0.225 15 P C 1.567 178.886 177.300 0.032 0.000 1.148 15 P CA 0.146 63.263 63.100 0.029 0.000 0.779 15 P CB 0.389 32.102 31.700 0.022 0.000 0.780 16 V N 0.123 120.059 119.914 0.037 0.000 2.469 16 V HA -0.197 3.920 4.120 -0.005 0.000 0.251 16 V C 2.281 178.401 176.094 0.043 0.000 1.064 16 V CA 1.527 63.848 62.300 0.035 0.000 1.066 16 V CB -0.923 30.918 31.823 0.031 0.000 0.667 16 V HN 0.016 nan 8.190 nan 0.000 0.461 17 L N -0.884 120.372 121.223 0.054 0.000 2.478 17 L HA 0.052 4.390 4.340 -0.005 0.000 0.223 17 L C 2.257 179.171 176.870 0.072 0.000 1.140 17 L CA 0.635 55.526 54.840 0.085 0.000 0.842 17 L CB -0.260 41.862 42.059 0.107 0.000 0.953 17 L HN 0.172 nan 8.230 nan 0.000 0.452 18 R N -0.163 120.361 120.500 0.041 0.000 2.397 18 R HA 0.232 4.569 4.340 -0.005 0.000 0.241 18 R C 0.731 177.040 176.300 0.016 0.000 0.914 18 R CA -0.134 55.978 56.100 0.020 0.000 1.071 18 R CB 0.218 30.522 30.300 0.006 0.000 1.116 18 R HN 0.142 nan 8.270 nan 0.000 0.524 19 G N -0.652 108.163 108.800 0.024 0.000 2.599 19 G HA2 0.334 4.291 3.960 -0.005 0.000 0.264 19 G HA3 0.334 4.291 3.960 -0.005 0.000 0.264 19 G C -0.795 174.118 174.900 0.021 0.000 1.200 19 G CA -0.379 44.732 45.100 0.019 0.000 0.896 19 G HN -0.001 nan 8.290 nan 0.000 0.536 20 V N 1.115 121.039 119.914 0.017 0.000 2.350 20 V HA 0.524 4.641 4.120 -0.005 0.000 0.276 20 V C 0.897 177.005 176.094 0.022 0.000 1.028 20 V CA -0.747 61.564 62.300 0.018 0.000 0.860 20 V CB 0.664 32.493 31.823 0.010 0.000 0.990 20 V HN 1.022 nan 8.190 nan 0.000 0.453 21 A N 4.577 127.414 122.820 0.029 0.000 2.498 21 A HA 0.638 4.955 4.320 -0.005 0.000 0.239 21 A C 0.755 178.355 177.584 0.027 0.000 1.068 21 A CA 0.374 52.430 52.037 0.031 0.000 0.766 21 A CB 0.234 19.258 19.000 0.039 0.000 1.003 21 A HN 1.308 nan 8.150 nan 0.000 0.497 22 A N 4.052 126.887 122.820 0.025 0.000 2.351 22 A HA 0.651 4.968 4.320 -0.005 0.000 0.257 22 A C -2.219 175.382 177.584 0.027 0.000 1.087 22 A CA -1.482 50.569 52.037 0.023 0.000 0.798 22 A CB -0.240 18.773 19.000 0.021 0.000 1.033 22 A HN 0.675 nan 8.150 nan 0.000 0.488 23 P HA 0.214 nan 4.420 nan 0.000 0.274 23 P C -0.509 176.808 177.300 0.029 0.000 1.237 23 P CA -0.208 62.910 63.100 0.030 0.000 0.793 23 P CB 0.509 32.224 31.700 0.026 0.000 0.977 24 V N 3.171 123.105 119.914 0.034 0.000 2.470 24 V HA 0.032 4.149 4.120 -0.005 0.000 0.276 24 V C 1.026 177.136 176.094 0.027 0.000 1.040 24 V CA -0.015 62.303 62.300 0.031 0.000 1.008 24 V CB -0.380 31.465 31.823 0.035 0.000 0.990 24 V HN 0.476 nan 8.190 nan 0.000 0.477 25 E N 4.223 124.437 120.200 0.022 0.000 2.398 25 E HA 0.124 4.471 4.350 -0.005 0.000 0.263 25 E C 1.222 177.833 176.600 0.019 0.000 1.046 25 E CA -0.122 56.289 56.400 0.019 0.000 0.908 25 E CB 0.602 30.312 29.700 0.016 0.000 0.963 25 E HN 0.434 nan 8.360 nan 0.000 0.431 26 R N 1.738 122.248 120.500 0.018 0.000 2.159 26 R HA -0.294 4.043 4.340 -0.005 0.000 0.252 26 R C 1.869 178.178 176.300 0.014 0.000 1.144 26 R CA 2.192 58.301 56.100 0.016 0.000 0.961 26 R CB -0.316 29.992 30.300 0.014 0.000 0.877 26 R HN 0.595 nan 8.270 nan 0.000 0.444 27 A N -0.076 122.752 122.820 0.013 0.000 2.070 27 A HA -0.182 4.135 4.320 -0.005 0.000 0.220 27 A C 1.867 179.458 177.584 0.011 0.000 1.159 27 A CA 1.294 53.338 52.037 0.011 0.000 0.656 27 A CB -0.139 18.867 19.000 0.010 0.000 0.800 27 A HN 0.299 nan 8.150 nan 0.000 0.453 28 Q N -0.630 119.178 119.800 0.013 0.000 2.398 28 Q HA 0.280 4.618 4.340 -0.005 0.000 0.204 28 Q C 0.227 176.235 176.000 0.013 0.000 0.932 28 Q CA 0.079 55.890 55.803 0.014 0.000 0.916 28 Q CB -0.223 28.525 28.738 0.016 0.000 1.024 28 Q HN 0.662 nan 8.270 nan 0.000 0.504 29 L N -0.067 121.164 121.223 0.014 0.000 2.525 29 L HA 0.066 4.404 4.340 -0.005 0.000 0.278 29 L C 1.403 178.278 176.870 0.008 0.000 1.218 29 L CA 0.697 55.545 54.840 0.012 0.000 0.878 29 L CB -0.012 42.055 42.059 0.014 0.000 1.127 29 L HN 0.488 nan 8.230 nan 0.000 0.492 30 G N 2.046 110.849 108.800 0.004 0.000 2.196 30 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.268 30 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.268 30 G C 0.579 175.480 174.900 0.003 0.000 0.975 30 G CA 0.122 45.223 45.100 0.001 0.000 0.648 30 G HN 1.052 nan 8.290 nan 0.000 0.538 31 G N -0.009 108.794 108.800 0.006 0.000 2.537 31 G HA2 0.597 4.554 3.960 -0.005 0.000 0.273 31 G HA3 0.597 4.554 3.960 -0.005 0.000 0.273 31 G C -0.315 174.589 174.900 0.007 0.000 1.189 31 G CA -0.214 44.890 45.100 0.007 0.000 0.881 31 G HN 0.117 nan 8.290 nan 0.000 0.535 32 P HA -0.109 nan 4.420 nan 0.000 0.217 32 P C 1.297 178.604 177.300 0.010 0.000 1.150 32 P CA 1.103 64.208 63.100 0.008 0.000 0.832 32 P CB 0.314 32.018 31.700 0.008 0.000 0.787 33 E N -0.319 119.888 120.200 0.012 0.000 2.051 33 E HA -0.182 4.165 4.350 -0.005 0.000 0.192 33 E C 2.033 178.643 176.600 0.015 0.000 0.991 33 E CA 0.710 57.118 56.400 0.014 0.000 0.799 33 E CB -0.467 29.242 29.700 0.015 0.000 0.748 33 E HN -0.036 nan 8.360 nan 0.000 0.449 34 L N 1.511 122.742 121.223 0.015 0.000 2.042 34 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 34 L C 2.449 179.327 176.870 0.013 0.000 1.076 34 L CA 1.955 56.804 54.840 0.016 0.000 0.749 34 L CB -0.635 41.433 42.059 0.015 0.000 0.893 34 L HN 0.234 nan 8.230 nan 0.000 0.432 35 Q N -0.848 118.958 119.800 0.010 0.000 2.124 35 Q HA -0.231 4.106 4.340 -0.005 0.000 0.202 35 Q C 2.348 178.354 176.000 0.010 0.000 0.977 35 Q CA 1.574 57.382 55.803 0.007 0.000 0.850 35 Q CB -0.024 28.716 28.738 0.005 0.000 0.901 35 Q HN 0.506 nan 8.270 nan 0.000 0.429 36 R N -0.114 120.393 120.500 0.012 0.000 2.096 36 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 36 R C 2.383 178.693 176.300 0.017 0.000 1.127 36 R CA 1.159 57.268 56.100 0.015 0.000 0.968 36 R CB -0.306 30.005 30.300 0.017 0.000 0.861 36 R HN 0.256 nan 8.270 nan 0.000 0.440 37 L N 0.882 122.116 121.223 0.018 0.000 2.027 37 L HA -0.146 4.191 4.340 -0.005 0.000 0.206 37 L C 2.395 179.277 176.870 0.020 0.000 1.074 37 L CA 2.387 57.239 54.840 0.020 0.000 0.745 37 L CB -0.923 41.150 42.059 0.022 0.000 0.898 37 L HN 0.246 nan 8.230 nan 0.000 0.433 38 T N -3.685 110.880 114.554 0.018 0.000 2.833 38 T HA -0.184 4.163 4.350 -0.005 0.000 0.269 38 T C 1.835 176.543 174.700 0.015 0.000 1.054 38 T CA 1.177 63.288 62.100 0.018 0.000 1.135 38 T CB -0.473 68.403 68.868 0.012 0.000 0.869 38 T HN 0.443 nan 8.240 nan 0.000 0.466 39 Q N 0.575 120.382 119.800 0.011 0.000 2.079 39 Q HA -0.005 4.332 4.340 -0.005 0.000 0.200 39 Q C 2.591 178.598 176.000 0.011 0.000 0.974 39 Q CA 1.318 57.126 55.803 0.008 0.000 0.840 39 Q CB -0.368 28.373 28.738 0.007 0.000 0.898 39 Q HN 0.401 nan 8.270 nan 0.000 0.430 40 R N 1.139 121.648 120.500 0.014 0.000 2.073 40 R HA -0.113 4.225 4.340 -0.005 0.000 0.234 40 R C 2.137 178.446 176.300 0.016 0.000 1.134 40 R CA 0.953 57.062 56.100 0.016 0.000 0.952 40 R CB -0.941 29.371 30.300 0.020 0.000 0.850 40 R HN 0.222 nan 8.270 nan 0.000 0.433 41 L N -0.212 121.022 121.223 0.018 0.000 2.017 41 L HA -0.103 4.235 4.340 -0.005 0.000 0.208 41 L C 2.103 178.989 176.870 0.026 0.000 1.073 41 L CA 1.572 56.425 54.840 0.022 0.000 0.745 41 L CB -0.540 41.537 42.059 0.031 0.000 0.894 41 L HN 0.053 nan 8.230 nan 0.000 0.432 42 V N -0.613 119.316 119.914 0.025 0.000 2.427 42 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 42 V C 2.517 178.621 176.094 0.016 0.000 1.051 42 V CA 1.861 64.176 62.300 0.025 0.000 1.048 42 V CB -0.605 31.229 31.823 0.018 0.000 0.666 42 V HN 0.628 nan 8.190 nan 0.000 0.456 43 Q N -0.207 119.599 119.800 0.010 0.000 2.084 43 Q HA -0.176 4.161 4.340 -0.005 0.000 0.202 43 Q C 2.237 178.241 176.000 0.006 0.000 0.978 43 Q CA 2.045 57.850 55.803 0.004 0.000 0.844 43 Q CB -0.027 28.711 28.738 -0.001 0.000 0.898 43 Q HN 0.525 nan 8.270 nan 0.000 0.426 44 V N 1.109 121.031 119.914 0.012 0.000 2.358 44 V HA -0.297 3.820 4.120 -0.005 0.000 0.246 44 V C 2.398 178.504 176.094 0.018 0.000 1.047 44 V CA 1.987 64.297 62.300 0.016 0.000 1.035 44 V CB -0.622 31.211 31.823 0.017 0.000 0.658 44 V HN 0.533 nan 8.190 nan 0.000 0.452 45 M N -0.134 119.480 119.600 0.023 0.000 2.108 45 M HA -0.231 4.246 4.480 -0.005 0.000 0.261 45 M C 2.442 178.755 176.300 0.021 0.000 1.066 45 M CA 1.936 57.254 55.300 0.030 0.000 1.107 45 M CB -0.185 32.443 32.600 0.046 0.000 1.356 45 M HN 0.186 nan 8.290 nan 0.000 0.406 46 R N -0.687 119.821 120.500 0.013 0.000 2.090 46 R HA -0.125 4.212 4.340 -0.005 0.000 0.228 46 R C 2.283 178.582 176.300 -0.002 0.000 1.110 46 R CA 1.349 57.451 56.100 0.002 0.000 0.973 46 R CB -0.382 29.916 30.300 -0.003 0.000 0.869 46 R HN 0.287 nan 8.270 nan 0.000 0.440 47 R N 1.021 121.521 120.500 0.001 0.000 2.081 47 R HA -0.040 4.298 4.340 -0.005 0.000 0.235 47 R C 1.740 178.043 176.300 0.005 0.000 1.131 47 R CA 1.472 57.572 56.100 -0.000 0.000 0.960 47 R CB -0.043 30.258 30.300 0.002 0.000 0.856 47 R HN -0.043 nan 8.270 nan 0.000 0.436 48 R N 0.628 121.136 120.500 0.012 0.000 2.299 48 R HA 0.138 4.475 4.340 -0.005 0.000 0.197 48 R C 0.120 176.425 176.300 0.009 0.000 0.971 48 R CA 0.400 56.510 56.100 0.015 0.000 1.030 48 R CB -0.227 30.088 30.300 0.024 0.000 0.932 48 R HN 0.262 nan 8.270 nan 0.000 0.477 49 R N -0.256 120.247 120.500 0.004 0.000 3.516 49 R HA -0.159 4.178 4.340 -0.005 0.000 0.271 49 R C 0.035 176.339 176.300 0.006 0.000 1.098 49 R CA 0.874 56.973 56.100 -0.002 0.000 0.732 49 R CB -2.853 27.439 30.300 -0.013 0.000 1.152 49 R HN 0.409 nan 8.270 nan 0.000 0.455 50 C N -3.089 116.222 119.300 0.018 0.000 2.401 50 C HA 0.515 4.972 4.460 -0.005 0.000 0.365 50 C C 2.183 177.202 174.990 0.049 0.000 1.250 50 C CA -0.981 58.054 59.018 0.028 0.000 2.131 50 C CB 1.371 29.127 27.740 0.026 0.000 2.445 50 C HN 0.164 nan 8.230 nan 0.000 0.550 51 V N 2.694 122.652 119.914 0.073 0.000 2.809 51 V HA 0.235 4.352 4.120 -0.005 0.000 0.256 51 V C 1.553 177.759 176.094 0.187 0.000 1.080 51 V CA 1.877 64.248 62.300 0.119 0.000 1.102 51 V CB -1.046 30.887 31.823 0.183 0.000 0.705 51 V HN 1.193 nan 8.190 nan 0.000 0.475 52 G N -0.843 108.043 108.800 0.143 0.000 2.690 52 G HA2 0.658 4.616 3.960 -0.005 0.000 0.291 52 G HA3 0.658 4.616 3.960 -0.005 0.000 0.291 52 G C -2.153 172.822 174.900 0.126 0.000 1.403 52 G CA -0.427 44.775 45.100 0.170 0.000 0.864 52 G HN -0.001 nan 8.290 nan 0.000 0.480 53 L N 0.493 121.794 121.223 0.129 0.000 2.612 53 L HA 0.745 5.082 4.340 -0.005 0.000 0.256 53 L C -0.225 176.685 176.870 0.067 0.000 0.949 53 L CA -0.461 54.423 54.840 0.073 0.000 0.867 53 L CB 2.189 44.275 42.059 0.044 0.000 1.417 53 L HN 0.985 nan 8.230 nan 0.000 0.414 54 S N 2.159 117.854 115.700 -0.009 0.000 2.568 54 S HA 0.819 5.286 4.470 -0.005 0.000 0.302 54 S C 0.847 175.434 174.600 -0.022 0.000 1.082 54 S CA -0.136 58.070 58.200 0.010 0.000 1.009 54 S CB 1.730 64.947 63.200 0.027 0.000 1.069 54 S HN 1.100 nan 8.310 nan 0.000 0.500 55 A N 1.425 124.252 122.820 0.013 0.000 1.972 55 A HA 0.133 4.450 4.320 -0.005 0.000 0.219 55 A C -0.686 176.887 177.584 -0.017 0.000 1.169 55 A CA 1.427 53.466 52.037 0.003 0.000 0.635 55 A CB -2.057 16.958 19.000 0.025 0.000 0.810 55 A HN 0.721 nan 8.150 nan 0.000 0.446 56 P HA -0.166 nan 4.420 nan 0.000 0.218 56 P C 1.288 178.555 177.300 -0.055 0.000 1.148 56 P CA 1.284 64.375 63.100 -0.015 0.000 0.822 56 P CB -0.084 31.627 31.700 0.018 0.000 0.784 57 Q N -1.083 118.650 119.800 -0.112 0.000 2.369 57 Q HA 0.000 4.337 4.340 -0.005 0.000 0.206 57 Q C 1.289 177.207 176.000 -0.136 0.000 0.963 57 Q CA 0.724 56.442 55.803 -0.141 0.000 0.894 57 Q CB -0.308 28.301 28.738 -0.215 0.000 0.965 57 Q HN 0.340 nan 8.270 nan 0.000 0.475 58 L N -0.668 120.488 121.223 -0.111 0.000 2.685 58 L HA 0.248 4.585 4.340 -0.005 0.000 0.233 58 L C 0.848 177.649 176.870 -0.114 0.000 1.173 58 L CA 0.186 54.946 54.840 -0.134 0.000 0.961 58 L CB 0.070 42.089 42.059 -0.066 0.000 1.217 58 L HN 0.336 nan 8.230 nan 0.000 0.478 59 G N 0.197 108.946 108.800 -0.086 0.000 2.157 59 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.248 59 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.248 59 G C 0.065 174.966 174.900 0.002 0.000 0.979 59 G CA -0.038 45.046 45.100 -0.028 0.000 0.650 59 G HN 0.142 nan 8.290 nan 0.000 0.529 60 V N 2.357 122.269 119.914 -0.003 0.000 2.326 60 V HA 0.462 4.579 4.120 -0.005 0.000 0.281 60 V C -1.761 174.342 176.094 0.016 0.000 1.015 60 V CA -1.242 61.065 62.300 0.012 0.000 0.823 60 V CB 2.048 33.879 31.823 0.013 0.000 1.009 60 V HN 0.171 nan 8.190 nan 0.000 0.436 61 P HA 0.334 nan 4.420 nan 0.000 0.214 61 P C -0.280 177.036 177.300 0.027 0.000 1.826 61 P CA -0.152 62.962 63.100 0.024 0.000 0.977 61 P CB 0.127 31.841 31.700 0.024 0.000 1.930 62 R N 0.517 121.034 120.500 0.030 0.000 2.795 62 R HA 0.358 4.695 4.340 -0.005 0.000 0.275 62 R C 0.071 176.397 176.300 0.042 0.000 0.981 62 R CA -0.805 55.315 56.100 0.033 0.000 0.917 62 R CB 1.744 32.063 30.300 0.032 0.000 1.202 62 R HN 0.160 nan 8.270 nan 0.000 0.469 63 Q N 1.537 121.365 119.800 0.047 0.000 2.844 63 Q HA 0.248 4.585 4.340 -0.005 0.000 0.235 63 Q C -0.996 175.050 176.000 0.076 0.000 1.336 63 Q CA -0.111 55.727 55.803 0.058 0.000 1.026 63 Q CB 0.634 29.404 28.738 0.053 0.000 1.513 63 Q HN 0.174 nan 8.270 nan 0.000 0.577 64 V N 3.294 123.256 119.914 0.080 0.000 2.668 64 V HA 0.501 4.618 4.120 -0.005 0.000 0.304 64 V C -0.795 175.365 176.094 0.109 0.000 1.071 64 V CA -0.987 61.371 62.300 0.097 0.000 0.894 64 V CB 1.651 33.516 31.823 0.070 0.000 1.008 64 V HN 0.471 nan 8.190 nan 0.000 0.425 65 L N 2.520 123.837 121.223 0.157 0.000 2.376 65 L HA 1.167 5.504 4.340 -0.005 0.000 0.258 65 L C -0.413 176.581 176.870 0.207 0.000 1.013 65 L CA -0.909 54.032 54.840 0.169 0.000 0.822 65 L CB 2.069 44.234 42.059 0.177 0.000 1.388 65 L HN 0.757 nan 8.230 nan 0.000 0.413 66 A N 1.764 124.699 122.820 0.190 0.000 2.475 66 A HA 0.966 5.283 4.320 -0.005 0.000 0.301 66 A C -1.366 176.366 177.584 0.245 0.000 1.059 66 A CA -0.556 51.599 52.037 0.197 0.000 0.710 66 A CB 1.542 20.616 19.000 0.122 0.000 1.288 66 A HN 0.773 nan 8.150 nan 0.000 0.408 67 L N 0.726 122.135 121.223 0.311 0.000 2.455 67 L HA 0.786 5.123 4.340 -0.005 0.000 0.264 67 L C -0.520 176.632 176.870 0.469 0.000 0.968 67 L CA -0.340 54.770 54.840 0.450 0.000 0.827 67 L CB 2.393 44.808 42.059 0.593 0.000 1.317 67 L HN 0.916 nan 8.230 nan 0.000 0.407 68 E N 2.878 123.326 120.200 0.413 0.000 2.388 68 E HA 0.426 4.773 4.350 -0.005 0.000 0.289 68 E C -2.148 174.293 176.600 -0.264 0.000 0.944 68 E CA -0.709 55.772 56.400 0.135 0.000 0.792 68 E CB 2.715 32.454 29.700 0.065 0.000 1.239 68 E HN 0.446 nan 8.360 nan 0.000 0.412 69 L N 5.820 126.581 121.223 -0.769 0.000 2.454 69 L HA 0.544 4.881 4.340 -0.005 0.000 0.258 69 L C -2.866 173.762 176.870 -0.402 0.000 1.025 69 L CA -1.762 52.655 54.840 -0.705 0.000 0.901 69 L CB 1.257 42.636 42.059 -1.134 0.000 1.210 69 L HN 0.353 nan 8.230 nan 0.000 0.457 70 P HA 0.159 nan 4.420 nan 0.000 0.272 70 P C 0.455 177.683 177.300 -0.119 0.000 1.230 70 P CA -0.107 62.911 63.100 -0.135 0.000 0.788 70 P CB 0.789 32.434 31.700 -0.092 0.000 0.949 71 E N 1.450 121.600 120.200 -0.082 0.000 2.085 71 E HA -0.256 4.091 4.350 -0.005 0.000 0.194 71 E C 1.750 178.311 176.600 -0.065 0.000 0.994 71 E CA 1.503 57.864 56.400 -0.066 0.000 0.801 71 E CB -0.370 29.303 29.700 -0.045 0.000 0.743 71 E HN 0.470 nan 8.360 nan 0.000 0.453 72 A N 1.013 123.797 122.820 -0.060 0.000 1.883 72 A HA -0.191 4.127 4.320 -0.005 0.000 0.217 72 A C 2.128 179.674 177.584 -0.065 0.000 1.186 72 A CA 1.369 53.373 52.037 -0.056 0.000 0.624 72 A CB -0.686 18.286 19.000 -0.048 0.000 0.822 72 A HN 0.374 nan 8.150 nan 0.000 0.444 73 L N -0.482 120.697 121.223 -0.074 0.000 2.046 73 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 73 L C 2.556 179.369 176.870 -0.094 0.000 1.077 73 L CA 2.127 56.919 54.840 -0.079 0.000 0.747 73 L CB -1.055 40.955 42.059 -0.081 0.000 0.896 73 L HN 0.494 nan 8.230 nan 0.000 0.432 74 C N 0.097 119.335 119.300 -0.105 0.000 2.413 74 C HA -0.170 4.288 4.460 -0.005 0.000 0.276 74 C C 2.903 177.829 174.990 -0.107 0.000 1.248 74 C CA 0.936 59.886 59.018 -0.113 0.000 1.742 74 C CB -0.931 26.750 27.740 -0.097 0.000 2.017 74 C HN 0.509 nan 8.230 nan 0.000 0.481 75 R N 0.354 120.804 120.500 -0.083 0.000 2.280 75 R HA -0.056 4.281 4.340 -0.005 0.000 0.207 75 R C 1.839 178.094 176.300 -0.076 0.000 1.043 75 R CA 0.792 56.847 56.100 -0.074 0.000 1.006 75 R CB -0.271 29.995 30.300 -0.056 0.000 0.885 75 R HN 0.706 nan 8.270 nan 0.000 0.467 76 E N 0.055 120.206 120.200 -0.081 0.000 2.268 76 E HA -0.119 4.229 4.350 -0.005 0.000 0.195 76 E C 0.497 177.039 176.600 -0.097 0.000 0.995 76 E CA 0.302 56.655 56.400 -0.079 0.000 0.836 76 E CB 0.053 29.709 29.700 -0.074 0.000 0.763 76 E HN 0.130 nan 8.360 nan 0.000 0.491 77 C N 3.101 122.325 119.300 -0.127 0.000 2.499 77 C HA 0.218 4.676 4.460 -0.005 0.000 0.386 77 C C -2.142 172.771 174.990 -0.130 0.000 1.293 77 C CA -2.412 56.511 59.018 -0.158 0.000 1.884 77 C CB -0.035 27.563 27.740 -0.238 0.000 2.509 77 C HN 0.134 nan 8.230 nan 0.000 0.566 78 P HA 0.143 nan 4.420 nan 0.000 0.266 78 P C -2.212 175.034 177.300 -0.090 0.000 1.195 78 P CA -0.800 62.248 63.100 -0.086 0.000 0.768 78 P CB 0.151 31.807 31.700 -0.072 0.000 0.838 79 P HA -0.133 nan 4.420 nan 0.000 0.218 79 P C 1.688 178.952 177.300 -0.061 0.000 1.148 79 P CA 1.385 64.448 63.100 -0.062 0.000 0.822 79 P CB -0.085 31.589 31.700 -0.042 0.000 0.784 80 R N 0.309 120.778 120.500 -0.051 0.000 2.073 80 R HA -0.151 4.186 4.340 -0.005 0.000 0.234 80 R C 2.171 178.436 176.300 -0.058 0.000 1.134 80 R CA 1.634 57.711 56.100 -0.038 0.000 0.952 80 R CB -0.562 29.724 30.300 -0.024 0.000 0.850 80 R HN 0.214 nan 8.270 nan 0.000 0.433 81 Q N -0.245 119.500 119.800 -0.092 0.000 2.119 81 Q HA -0.124 4.213 4.340 -0.005 0.000 0.201 81 Q C 2.282 178.138 176.000 -0.240 0.000 0.972 81 Q CA 1.136 56.845 55.803 -0.157 0.000 0.847 81 Q CB -0.031 28.599 28.738 -0.181 0.000 0.903 81 Q HN 0.304 nan 8.270 nan 0.000 0.433 82 R N 0.020 120.397 120.500 -0.204 0.000 2.081 82 R HA -0.134 4.204 4.340 -0.005 0.000 0.235 82 R C 2.133 178.344 176.300 -0.148 0.000 1.131 82 R CA 1.220 57.190 56.100 -0.217 0.000 0.960 82 R CB -0.162 30.046 30.300 -0.153 0.000 0.856 82 R HN 0.211 nan 8.270 nan 0.000 0.436 83 A N 0.853 123.621 122.820 -0.086 0.000 1.873 83 A HA -0.131 4.186 4.320 -0.005 0.000 0.215 83 A C 2.168 179.745 177.584 -0.013 0.000 1.186 83 A CA 1.022 53.040 52.037 -0.032 0.000 0.616 83 A CB -0.537 18.456 19.000 -0.012 0.000 0.823 83 A HN 0.288 nan 8.150 nan 0.000 0.442 84 L N -1.040 120.169 121.223 -0.023 0.000 2.042 84 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 84 L C 2.635 179.537 176.870 0.053 0.000 1.076 84 L CA 1.452 56.331 54.840 0.065 0.000 0.749 84 L CB -0.269 41.856 42.059 0.110 0.000 0.893 84 L HN 0.323 nan 8.230 nan 0.000 0.432 85 R N -0.500 119.849 120.500 -0.253 0.000 2.313 85 R HA -0.024 4.313 4.340 -0.005 0.000 0.199 85 R C 0.350 176.648 176.300 -0.004 0.000 0.958 85 R CA -0.027 55.829 56.100 -0.407 0.000 1.047 85 R CB 0.012 29.770 30.300 -0.904 0.000 0.955 85 R HN 0.258 nan 8.270 nan 0.000 0.481 86 Q N 1.158 120.974 119.800 0.027 0.000 2.443 86 Q HA -0.202 4.135 4.340 -0.005 0.000 0.337 86 Q C -0.973 175.105 176.000 0.129 0.000 1.401 86 Q CA 0.402 56.261 55.803 0.094 0.000 0.943 86 Q CB -0.657 28.172 28.738 0.152 0.000 1.177 86 Q HN 0.344 nan 8.270 nan 0.000 0.394 87 M N 2.131 121.743 119.600 0.020 0.000 2.088 87 M HA 0.341 4.818 4.480 -0.005 0.000 0.346 87 M C -0.857 175.475 176.300 0.052 0.000 1.111 87 M CA -0.023 55.290 55.300 0.022 0.000 1.017 87 M CB 0.747 33.171 32.600 -0.292 0.000 1.568 87 M HN 0.283 nan 8.290 nan 0.000 0.445 88 E N 5.610 125.910 120.200 0.166 0.000 2.343 88 E HA 0.567 4.914 4.350 -0.005 0.000 0.270 88 E C -2.562 174.147 176.600 0.181 0.000 0.895 88 E CA -1.876 54.614 56.400 0.150 0.000 0.767 88 E CB 2.026 31.838 29.700 0.186 0.000 1.248 88 E HN 0.448 nan 8.360 nan 0.000 0.440 89 P HA 0.171 nan 4.420 nan 0.000 0.272 89 P C -1.006 176.374 177.300 0.134 0.000 1.230 89 P CA -0.048 63.041 63.100 -0.020 0.000 0.788 89 P CB 0.237 31.916 31.700 -0.036 0.000 0.949 90 F N -2.056 117.937 119.950 0.072 0.000 2.665 90 F HA 0.624 5.148 4.527 -0.005 0.000 0.308 90 F C -3.028 172.744 175.800 -0.048 0.000 1.112 90 F CA -2.827 55.181 58.000 0.013 0.000 0.972 90 F CB 0.952 40.001 39.000 0.081 0.000 1.295 90 F HN 0.088 nan 8.300 nan 0.000 0.440 91 P HA 0.183 nan 4.420 nan 0.000 0.274 91 P C -0.626 176.707 177.300 0.056 0.000 1.246 91 P CA -0.364 62.747 63.100 0.018 0.000 0.795 91 P CB 1.471 33.140 31.700 -0.052 0.000 1.006 92 L N 2.071 123.305 121.223 0.020 0.000 2.578 92 L HA 0.060 4.397 4.340 -0.005 0.000 0.279 92 L C 0.134 176.990 176.870 -0.022 0.000 1.227 92 L CA 1.091 55.953 54.840 0.037 0.000 0.900 92 L CB -0.442 41.620 42.059 0.004 0.000 1.144 92 L HN 0.255 nan 8.230 nan 0.000 0.496 93 R N 4.346 124.861 120.500 0.024 0.000 2.621 93 R HA 0.611 4.948 4.340 -0.005 0.000 0.292 93 R C -1.440 174.839 176.300 -0.035 0.000 0.969 93 R CA -0.785 55.253 56.100 -0.105 0.000 0.887 93 R CB 1.867 32.113 30.300 -0.089 0.000 1.180 93 R HN 0.477 nan 8.270 nan 0.000 0.450 94 V N 4.397 124.203 119.914 -0.181 0.000 2.448 94 V HA 0.514 4.631 4.120 -0.005 0.000 0.295 94 V C -0.673 175.291 176.094 -0.217 0.000 1.025 94 V CA -0.593 61.666 62.300 -0.067 0.000 0.859 94 V CB 1.272 33.068 31.823 -0.045 0.000 0.988 94 V HN 0.497 nan 8.190 nan 0.000 0.431 95 F N 3.338 123.332 119.950 0.073 0.000 2.495 95 F HA 0.697 5.222 4.527 -0.004 0.000 0.327 95 F C 0.024 175.855 175.800 0.053 0.000 1.103 95 F CA -0.751 57.289 58.000 0.067 0.000 0.949 95 F CB 2.169 41.219 39.000 0.083 0.000 1.142 95 F HN 0.162 nan 8.300 nan 0.000 0.457 96 V N 3.199 123.254 119.914 0.235 0.000 2.495 96 V HA 0.297 4.414 4.120 -0.005 0.000 0.298 96 V C -0.489 175.694 176.094 0.149 0.000 1.031 96 V CA -1.264 61.123 62.300 0.145 0.000 0.871 96 V CB 1.610 33.483 31.823 0.083 0.000 0.988 96 V HN 0.835 nan 8.190 nan 0.000 0.432 97 N N 2.209 120.974 118.700 0.109 0.000 2.714 97 N HA -0.124 4.613 4.740 -0.005 0.000 0.252 97 N C -2.171 173.390 175.510 0.084 0.000 1.014 97 N CA 0.590 53.689 53.050 0.082 0.000 0.735 97 N CB -1.222 37.304 38.487 0.065 0.000 0.924 97 N HN 0.545 nan 8.380 nan 0.000 0.540 98 P HA 0.219 nan 4.420 nan 0.000 0.274 98 P C -0.077 177.208 177.300 -0.025 0.000 1.237 98 P CA -0.098 63.014 63.100 0.020 0.000 0.793 98 P CB 1.051 32.709 31.700 -0.070 0.000 0.977 99 S N 1.360 117.027 115.700 -0.056 0.000 2.599 99 S HA 0.701 5.169 4.470 -0.005 0.000 0.294 99 S C -0.782 173.755 174.600 -0.104 0.000 1.094 99 S CA -0.949 57.215 58.200 -0.060 0.000 0.931 99 S CB 1.492 64.671 63.200 -0.034 0.000 1.093 99 S HN 0.523 nan 8.310 nan 0.000 0.488 100 L N 1.561 122.728 121.223 -0.094 0.000 2.365 100 L HA 0.718 5.055 4.340 -0.005 0.000 0.273 100 L C -0.665 176.142 176.870 -0.106 0.000 1.000 100 L CA -0.762 54.007 54.840 -0.117 0.000 0.819 100 L CB 1.788 43.786 42.059 -0.101 0.000 1.284 100 L HN 0.995 nan 8.230 nan 0.000 0.418 101 R N 3.922 124.347 120.500 -0.125 0.000 2.534 101 R HA 0.598 4.935 4.340 -0.005 0.000 0.301 101 R C -1.774 174.418 176.300 -0.180 0.000 0.961 101 R CA -0.602 55.418 56.100 -0.134 0.000 0.871 101 R CB 2.085 32.322 30.300 -0.105 0.000 1.170 101 R HN 0.498 nan 8.270 nan 0.000 0.446 102 V N 6.792 126.554 119.914 -0.253 0.000 2.488 102 V HA 0.131 4.249 4.120 -0.005 0.000 0.277 102 V C 1.002 176.937 176.094 -0.265 0.000 1.046 102 V CA -0.089 61.989 62.300 -0.370 0.000 0.986 102 V CB 1.338 32.707 31.823 -0.757 0.000 0.989 102 V HN 0.831 nan 8.190 nan 0.000 0.475 103 L N 2.261 123.363 121.223 -0.201 0.000 2.470 103 L HA 0.380 4.717 4.340 -0.005 0.000 0.219 103 L C 0.419 177.221 176.870 -0.114 0.000 1.071 103 L CA 0.503 55.263 54.840 -0.134 0.000 0.850 103 L CB 0.380 42.381 42.059 -0.097 0.000 1.040 103 L HN 0.610 nan 8.230 nan 0.000 0.475 104 D N -0.522 119.809 120.400 -0.115 0.000 2.602 104 D HA 0.115 4.753 4.640 -0.005 0.000 0.245 104 D C 0.439 176.710 176.300 -0.047 0.000 1.325 104 D CA -0.085 53.880 54.000 -0.060 0.000 0.952 104 D CB 1.686 42.479 40.800 -0.011 0.000 1.317 104 D HN -0.042 nan 8.370 nan 0.000 0.577 105 S N 3.077 118.744 115.700 -0.055 0.000 2.593 105 S HA 0.066 4.533 4.470 -0.005 0.000 0.217 105 S C 1.029 175.776 174.600 0.245 0.000 0.966 105 S CA -0.483 57.729 58.200 0.020 0.000 0.914 105 S CB -0.010 63.130 63.200 -0.100 0.000 0.776 105 S HN 0.451 nan 8.310 nan 0.000 0.523 106 R N 1.511 122.094 120.500 0.137 0.000 2.537 106 R HA 0.164 4.501 4.340 -0.005 0.000 0.281 106 R C -0.668 175.716 176.300 0.139 0.000 0.988 106 R CA 0.049 56.217 56.100 0.113 0.000 1.077 106 R CB 0.123 30.465 30.300 0.071 0.000 0.932 106 R HN 0.416 nan 8.270 nan 0.000 0.409 107 L N 4.871 126.139 121.223 0.076 0.000 2.312 107 L HA 0.410 4.747 4.340 -0.005 0.000 0.281 107 L C -0.479 176.379 176.870 -0.020 0.000 1.070 107 L CA -0.895 53.946 54.840 0.002 0.000 0.805 107 L CB 1.757 43.782 42.059 -0.056 0.000 1.174 107 L HN 0.397 nan 8.230 nan 0.000 0.434 108 V N 1.706 121.600 119.914 -0.033 0.000 2.540 108 V HA 0.456 4.573 4.120 -0.005 0.000 0.302 108 V C -0.176 175.845 176.094 -0.120 0.000 1.035 108 V CA -0.418 61.852 62.300 -0.051 0.000 0.873 108 V CB 2.223 34.095 31.823 0.081 0.000 0.992 108 V HN 0.773 nan 8.190 nan 0.000 0.428 109 T N 5.397 119.777 114.554 -0.290 0.000 2.812 109 T HA 0.783 5.130 4.350 -0.005 0.000 0.282 109 T C -1.075 173.352 174.700 -0.456 0.000 0.990 109 T CA -0.148 61.812 62.100 -0.232 0.000 0.960 109 T CB 0.785 69.549 68.868 -0.173 0.000 0.948 109 T HN 0.331 nan 8.240 nan 0.000 0.438 110 F N 2.157 122.178 119.950 0.118 0.000 2.662 110 F HA 0.517 5.044 4.527 0.001 0.000 0.312 110 F C -2.462 173.439 175.800 0.168 0.000 1.113 110 F CA -2.472 55.636 58.000 0.181 0.000 0.951 110 F CB 1.538 40.762 39.000 0.373 0.000 1.344 110 F HN 0.285 nan 8.300 nan 0.000 0.462 111 P HA 0.154 nan 4.420 nan 0.000 0.268 111 P C -1.230 176.226 177.300 0.260 0.000 1.204 111 P CA 0.056 63.312 63.100 0.261 0.000 0.768 111 P CB 0.716 32.536 31.700 0.199 0.000 0.842 112 E N 1.280 121.544 120.200 0.107 0.000 2.367 112 E HA 0.671 5.018 4.350 -0.005 0.000 0.273 112 E C -0.718 175.661 176.600 -0.367 0.000 0.903 112 E CA -0.970 55.394 56.400 -0.060 0.000 0.764 112 E CB 1.646 31.300 29.700 -0.077 0.000 1.252 112 E HN 0.510 nan 8.360 nan 0.000 0.446 113 G N 0.339 108.885 108.800 -0.422 0.000 3.108 113 G HA2 0.603 4.560 3.960 -0.005 0.000 0.268 113 G HA3 0.603 4.560 3.960 -0.005 0.000 0.268 113 G C -1.443 173.130 174.900 -0.544 0.000 1.361 113 G CA -0.471 44.284 45.100 -0.574 0.000 1.047 113 G HN 0.596 nan 8.290 nan 0.000 0.540 114 C N -0.623 118.562 119.300 -0.193 0.000 2.931 114 C HA 0.519 4.976 4.460 -0.005 0.000 0.370 114 C C 1.021 176.132 174.990 0.201 0.000 1.071 114 C CA -0.578 58.523 59.018 0.138 0.000 1.266 114 C CB 1.193 29.218 27.740 0.474 0.000 1.691 114 C HN 0.817 nan 8.230 nan 0.000 0.511 115 E N 1.560 121.860 120.200 0.167 0.000 2.265 115 E HA -0.099 4.248 4.350 -0.005 0.000 0.196 115 E C 1.659 178.361 176.600 0.170 0.000 0.996 115 E CA 1.232 57.711 56.400 0.132 0.000 0.832 115 E CB 0.182 29.931 29.700 0.082 0.000 0.756 115 E HN 0.730 nan 8.360 nan 0.000 0.491 116 S N 0.069 115.906 115.700 0.229 0.000 2.593 116 S HA 0.062 4.529 4.470 -0.005 0.000 0.217 116 S C 0.713 175.483 174.600 0.284 0.000 0.966 116 S CA -0.011 58.324 58.200 0.224 0.000 0.914 116 S CB 0.593 63.929 63.200 0.226 0.000 0.776 116 S HN -0.061 nan 8.310 nan 0.000 0.523 117 V N 1.989 122.121 119.914 0.363 0.000 2.468 117 V HA 0.436 4.553 4.120 -0.005 0.000 0.256 117 V C 0.256 176.624 176.094 0.458 0.000 0.998 117 V CA -0.984 61.575 62.300 0.431 0.000 1.114 117 V CB -0.005 32.169 31.823 0.585 0.000 1.378 117 V HN 0.366 nan 8.190 nan 0.000 0.573 118 A N 1.090 124.103 122.820 0.322 0.000 2.567 118 A HA 0.484 4.801 4.320 -0.005 0.000 0.240 118 A C 1.566 179.250 177.584 0.168 0.000 1.053 118 A CA 1.179 53.345 52.037 0.217 0.000 0.755 118 A CB -0.243 18.854 19.000 0.160 0.000 0.978 118 A HN 1.988 nan 8.150 nan 0.000 0.507 119 G N 0.665 109.471 108.800 0.010 0.000 2.159 119 G HA2 -0.170 3.788 3.960 -0.005 0.000 0.227 119 G HA3 -0.170 3.788 3.960 -0.005 0.000 0.227 119 G C -0.184 174.345 174.900 -0.619 0.000 0.986 119 G CA 0.241 45.176 45.100 -0.276 0.000 0.651 119 G HN 0.793 nan 8.290 nan 0.000 0.523 120 F N -0.274 119.653 119.950 -0.038 0.000 2.563 120 F HA 0.836 5.360 4.527 -0.005 0.000 0.316 120 F C 0.387 176.114 175.800 -0.121 0.000 1.076 120 F CA -1.078 56.802 58.000 -0.199 0.000 0.921 120 F CB 1.865 40.674 39.000 -0.318 0.000 1.209 120 F HN -0.011 nan 8.300 nan 0.000 0.462 121 L N 1.847 123.065 121.223 -0.008 0.000 2.354 121 L HA 0.974 5.311 4.340 -0.005 0.000 0.264 121 L C -0.760 176.222 176.870 0.185 0.000 1.008 121 L CA -0.992 53.877 54.840 0.048 0.000 0.819 121 L CB 2.186 44.251 42.059 0.010 0.000 1.339 121 L HN 0.778 nan 8.230 nan 0.000 0.420 122 A N 0.468 123.501 122.820 0.354 0.000 2.594 122 A HA 0.584 4.901 4.320 -0.005 0.000 0.295 122 A C -1.248 176.516 177.584 0.301 0.000 1.071 122 A CA -0.474 51.798 52.037 0.392 0.000 0.685 122 A CB 1.299 20.661 19.000 0.604 0.000 1.285 122 A HN 0.660 nan 8.150 nan 0.000 0.405 123 C N 1.044 120.476 119.300 0.219 0.000 2.653 123 C HA 0.521 4.978 4.460 -0.005 0.000 0.421 123 C C 0.313 175.398 174.990 0.158 0.000 1.334 123 C CA 0.076 59.194 59.018 0.166 0.000 1.885 123 C CB -0.579 27.222 27.740 0.101 0.000 2.645 123 C HN 0.533 nan 8.230 nan 0.000 0.601 124 V N 6.288 126.279 119.914 0.129 0.000 2.623 124 V HA 0.385 4.502 4.120 -0.005 0.000 0.304 124 V C -2.334 173.761 176.094 0.001 0.000 1.054 124 V CA -1.324 61.027 62.300 0.085 0.000 0.882 124 V CB 2.007 33.913 31.823 0.139 0.000 1.002 124 V HN 0.679 nan 8.190 nan 0.000 0.424 125 P HA 0.484 nan 4.420 nan 0.000 0.280 125 P C -0.822 176.360 177.300 -0.196 0.000 1.244 125 P CA -0.396 62.633 63.100 -0.119 0.000 0.784 125 P CB 0.782 32.398 31.700 -0.140 0.000 0.913 126 R N 1.937 122.320 120.500 -0.196 0.000 2.808 126 R HA 0.468 4.805 4.340 -0.005 0.000 0.272 126 R C -0.099 176.068 176.300 -0.222 0.000 0.995 126 R CA -0.975 54.960 56.100 -0.275 0.000 0.917 126 R CB 0.912 31.125 30.300 -0.145 0.000 1.217 126 R HN 0.391 nan 8.270 nan 0.000 0.471 127 F N 1.124 121.047 119.950 -0.046 0.000 2.506 127 F HA -0.052 4.471 4.527 -0.007 0.000 0.351 127 F C 2.124 177.901 175.800 -0.038 0.000 1.136 127 F CA -0.042 57.932 58.000 -0.044 0.000 1.298 127 F CB 0.673 39.637 39.000 -0.060 0.000 1.145 127 F HN 0.480 nan 8.300 nan 0.000 0.593 128 Q N 2.442 122.361 119.800 0.197 0.000 2.167 128 Q HA 0.122 4.459 4.340 -0.005 0.000 0.202 128 Q C -0.436 175.601 176.000 0.062 0.000 0.970 128 Q CA 1.155 57.025 55.803 0.112 0.000 0.855 128 Q CB 0.215 29.011 28.738 0.096 0.000 0.911 128 Q HN 0.646 nan 8.270 nan 0.000 0.438 129 A N -0.483 122.359 122.820 0.035 0.000 2.488 129 A HA 0.662 4.979 4.320 -0.005 0.000 0.298 129 A C -1.187 176.345 177.584 -0.086 0.000 1.044 129 A CA -0.209 51.805 52.037 -0.038 0.000 0.693 129 A CB 1.528 20.505 19.000 -0.038 0.000 1.272 129 A HN 0.417 nan 8.150 nan 0.000 0.402 130 V N -0.766 119.062 119.914 -0.144 0.000 3.181 130 V HA 0.826 4.944 4.120 -0.005 0.000 0.308 130 V C -0.747 175.217 176.094 -0.217 0.000 1.214 130 V CA -0.737 61.457 62.300 -0.176 0.000 1.053 130 V CB 1.679 33.401 31.823 -0.168 0.000 1.069 130 V HN 1.086 nan 8.190 nan 0.000 0.441 131 Q N 1.370 121.055 119.800 -0.191 0.000 2.330 131 Q HA 0.664 5.001 4.340 -0.005 0.000 0.269 131 Q C -1.592 174.286 176.000 -0.203 0.000 1.022 131 Q CA -0.705 54.993 55.803 -0.175 0.000 0.796 131 Q CB 2.273 30.950 28.738 -0.102 0.000 1.271 131 Q HN 0.958 nan 8.270 nan 0.000 0.450 132 I N 2.743 123.156 120.570 -0.262 0.000 2.336 132 I HA 0.394 4.561 4.170 -0.005 0.000 0.292 132 I C -1.179 174.788 176.117 -0.249 0.000 0.991 132 I CA -0.203 60.885 61.300 -0.353 0.000 1.227 132 I CB 1.462 39.081 38.000 -0.634 0.000 1.366 132 I HN 0.557 nan 8.210 nan 0.000 0.466 133 S N 5.020 120.624 115.700 -0.159 0.000 2.473 133 S HA 0.919 5.387 4.470 -0.005 0.000 0.307 133 S C -0.086 174.565 174.600 0.085 0.000 1.094 133 S CA -0.471 57.744 58.200 0.025 0.000 1.070 133 S CB 1.731 64.945 63.200 0.023 0.000 1.019 133 S HN 0.966 nan 8.310 nan 0.000 0.480 134 G N 1.447 110.438 108.800 0.318 0.000 2.561 134 G HA2 0.538 4.495 3.960 -0.005 0.000 0.310 134 G HA3 0.538 4.495 3.960 -0.005 0.000 0.310 134 G C -1.977 173.107 174.900 0.307 0.000 1.292 134 G CA -0.809 44.493 45.100 0.338 0.000 0.811 134 G HN 0.587 nan 8.290 nan 0.000 0.482 135 L N 1.260 122.613 121.223 0.217 0.000 2.334 135 L HA 0.436 4.773 4.340 -0.005 0.000 0.275 135 L C -0.013 176.864 176.870 0.011 0.000 1.036 135 L CA -1.044 53.853 54.840 0.094 0.000 0.807 135 L CB 1.600 43.698 42.059 0.065 0.000 1.231 135 L HN 0.785 nan 8.230 nan 0.000 0.438 136 D N 1.526 121.885 120.400 -0.069 0.000 2.377 136 D HA 0.157 4.794 4.640 -0.005 0.000 0.245 136 D C -2.170 174.097 176.300 -0.055 0.000 1.196 136 D CA -2.066 51.857 54.000 -0.128 0.000 0.962 136 D CB 0.389 41.095 40.800 -0.157 0.000 1.127 136 D HN 0.150 nan 8.370 nan 0.000 0.471 137 P HA -0.044 nan 4.420 nan 0.000 0.225 137 P C 0.391 177.682 177.300 -0.014 0.000 1.148 137 P CA 0.783 63.870 63.100 -0.021 0.000 0.779 137 P CB 0.099 31.785 31.700 -0.023 0.000 0.780 138 N N -1.474 117.213 118.700 -0.023 0.000 2.336 138 N HA 0.075 4.812 4.740 -0.005 0.000 0.189 138 N C 1.356 176.862 175.510 -0.007 0.000 1.113 138 N CA 1.000 54.042 53.050 -0.014 0.000 0.858 138 N CB -0.020 38.456 38.487 -0.020 0.000 0.970 138 N HN 0.094 nan 8.380 nan 0.000 0.471 139 G N 0.971 109.769 108.800 -0.003 0.000 2.175 139 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.244 139 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.244 139 G C 0.020 174.924 174.900 0.007 0.000 0.982 139 G CA 0.127 45.231 45.100 0.008 0.000 0.641 139 G HN 0.463 nan 8.290 nan 0.000 0.527 140 E N 0.674 120.871 120.200 -0.005 0.000 2.354 140 E HA 0.427 4.774 4.350 -0.005 0.000 0.269 140 E C 0.465 177.072 176.600 0.012 0.000 1.036 140 E CA -0.402 55.997 56.400 -0.002 0.000 0.876 140 E CB 0.289 29.980 29.700 -0.016 0.000 1.009 140 E HN 0.455 nan 8.360 nan 0.000 0.416 141 Q N 2.016 121.833 119.800 0.029 0.000 2.296 141 Q HA 0.257 4.594 4.340 -0.005 0.000 0.262 141 Q C -1.053 174.989 176.000 0.069 0.000 0.981 141 Q CA -0.246 55.592 55.803 0.059 0.000 0.905 141 Q CB 1.447 30.218 28.738 0.055 0.000 1.186 141 Q HN 0.272 nan 8.270 nan 0.000 0.399 142 V N 3.540 123.530 119.914 0.126 0.000 2.588 142 V HA 0.438 4.555 4.120 -0.005 0.000 0.304 142 V C -0.559 175.729 176.094 0.322 0.000 1.042 142 V CA -0.766 61.629 62.300 0.158 0.000 0.877 142 V CB 2.177 34.022 31.823 0.037 0.000 0.996 142 V HN 0.460 nan 8.190 nan 0.000 0.425 143 V N 3.800 123.868 119.914 0.257 0.000 2.487 143 V HA 0.510 4.627 4.120 -0.005 0.000 0.298 143 V C -1.287 175.007 176.094 0.333 0.000 1.028 143 V CA -0.552 61.900 62.300 0.254 0.000 0.860 143 V CB 2.014 33.922 31.823 0.141 0.000 0.991 143 V HN 0.899 nan 8.190 nan 0.000 0.427 144 W N 5.423 126.786 121.300 0.104 0.000 2.475 144 W HA 0.537 5.195 4.660 -0.003 0.000 0.320 144 W C -0.411 176.099 176.519 -0.015 0.000 1.022 144 W CA -1.242 56.145 57.345 0.069 0.000 1.240 144 W CB 1.501 31.048 29.460 0.146 0.000 1.328 144 W HN 0.652 nan 8.180 nan 0.000 0.439 145 Q N 4.723 124.636 119.800 0.190 0.000 2.296 145 Q HA 0.656 4.993 4.340 -0.005 0.000 0.257 145 Q C -0.956 174.936 176.000 -0.179 0.000 0.942 145 Q CA -0.080 55.694 55.803 -0.049 0.000 0.939 145 Q CB 0.992 29.750 28.738 0.034 0.000 1.198 145 Q HN 0.532 nan 8.270 nan 0.000 0.429 146 A N 3.099 125.663 122.820 -0.426 0.000 2.435 146 A HA 0.757 5.074 4.320 -0.005 0.000 0.304 146 A C -0.968 176.476 177.584 -0.234 0.000 1.064 146 A CA -0.482 51.282 52.037 -0.454 0.000 0.727 146 A CB 1.912 20.264 19.000 -1.081 0.000 1.284 146 A HN 0.832 nan 8.150 nan 0.000 0.415 147 S N 0.554 116.198 115.700 -0.093 0.000 2.671 147 S HA 0.910 5.377 4.470 -0.005 0.000 0.299 147 S C 0.666 175.290 174.600 0.040 0.000 1.116 147 S CA 0.236 58.425 58.200 -0.020 0.000 0.912 147 S CB 1.036 64.251 63.200 0.024 0.000 1.130 147 S HN 2.773 nan 8.310 nan 0.000 0.501 148 G N 1.272 110.124 108.800 0.087 0.000 2.566 148 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.280 148 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.280 148 G C 0.666 175.686 174.900 0.200 0.000 1.225 148 G CA 0.385 45.592 45.100 0.178 0.000 0.966 148 G HN 0.977 nan 8.290 nan 0.000 0.560 149 W N 1.515 122.849 121.300 0.057 0.000 2.363 149 W HA 0.018 4.674 4.660 -0.006 0.000 0.296 149 W C 2.857 179.429 176.519 0.088 0.000 1.212 149 W CA 2.635 60.014 57.345 0.057 0.000 1.260 149 W CB -0.588 28.893 29.460 0.035 0.000 1.131 149 W HN 0.817 nan 8.180 nan 0.000 0.530 150 A N 0.743 123.702 122.820 0.232 0.000 1.908 150 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 150 A C 2.085 179.490 177.584 -0.299 0.000 1.181 150 A CA 2.519 54.550 52.037 -0.010 0.000 0.627 150 A CB -1.242 17.672 19.000 -0.144 0.000 0.818 150 A HN 0.267 nan 8.150 nan 0.000 0.445 151 A N -0.293 122.378 122.820 -0.248 0.000 1.972 151 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 151 A C 2.224 179.677 177.584 -0.217 0.000 1.169 151 A CA 1.742 53.622 52.037 -0.263 0.000 0.635 151 A CB -0.488 18.425 19.000 -0.146 0.000 0.810 151 A HN 0.612 nan 8.150 nan 0.000 0.446 152 R N -0.265 120.084 120.500 -0.252 0.000 2.073 152 R HA -0.111 4.226 4.340 -0.005 0.000 0.234 152 R C 1.799 177.920 176.300 -0.299 0.000 1.134 152 R CA 1.836 57.737 56.100 -0.331 0.000 0.952 152 R CB -0.324 29.602 30.300 -0.624 0.000 0.850 152 R HN 0.408 nan 8.270 nan 0.000 0.433 153 I N 1.202 121.572 120.570 -0.335 0.000 2.226 153 I HA -0.252 3.915 4.170 -0.005 0.000 0.245 153 I C 2.444 178.528 176.117 -0.056 0.000 1.100 153 I CA 1.270 62.473 61.300 -0.161 0.000 1.374 153 I CB -0.960 37.027 38.000 -0.022 0.000 1.057 153 I HN 0.290 nan 8.210 nan 0.000 0.413 154 I N 0.553 121.030 120.570 -0.155 0.000 2.208 154 I HA -0.347 3.820 4.170 -0.005 0.000 0.245 154 I C 2.695 178.758 176.117 -0.091 0.000 1.097 154 I CA 1.431 62.634 61.300 -0.162 0.000 1.363 154 I CB -0.287 37.499 38.000 -0.357 0.000 1.051 154 I HN 0.316 nan 8.210 nan 0.000 0.413 155 Q N -0.647 119.098 119.800 -0.091 0.000 2.084 155 Q HA -0.285 4.052 4.340 -0.005 0.000 0.202 155 Q C 2.130 178.117 176.000 -0.021 0.000 0.978 155 Q CA 1.927 57.701 55.803 -0.049 0.000 0.844 155 Q CB -0.325 28.386 28.738 -0.045 0.000 0.898 155 Q HN 0.587 nan 8.270 nan 0.000 0.426 156 H N 0.514 119.525 119.070 -0.098 0.000 2.353 156 H HA -0.119 4.434 4.556 -0.005 0.000 0.300 156 H C 1.754 177.075 175.328 -0.012 0.000 1.090 156 H CA 1.571 57.572 56.048 -0.079 0.000 1.327 156 H CB 0.391 30.106 29.762 -0.079 0.000 1.383 156 H HN 0.115 nan 8.280 nan 0.000 0.508 157 E N 0.087 120.428 120.200 0.236 0.000 2.072 157 E HA -0.126 4.222 4.350 -0.005 0.000 0.190 157 E C 2.240 178.920 176.600 0.133 0.000 0.982 157 E CA 0.652 57.211 56.400 0.266 0.000 0.803 157 E CB -0.186 29.643 29.700 0.216 0.000 0.755 157 E HN 0.555 nan 8.360 nan 0.000 0.453 158 M N 1.041 120.664 119.600 0.039 0.000 2.159 158 M HA -0.133 4.344 4.480 -0.005 0.000 0.263 158 M C 1.340 177.633 176.300 -0.012 0.000 1.063 158 M CA 1.199 56.500 55.300 0.003 0.000 1.110 158 M CB -0.819 31.758 32.600 -0.039 0.000 1.374 158 M HN -0.028 nan 8.290 nan 0.000 0.411 159 D N -0.743 119.615 120.400 -0.071 0.000 2.144 159 D HA -0.147 4.491 4.640 -0.005 0.000 0.200 159 D C 1.974 178.202 176.300 -0.119 0.000 0.978 159 D CA 1.013 54.935 54.000 -0.130 0.000 0.833 159 D CB -0.345 40.309 40.800 -0.242 0.000 0.961 159 D HN 0.380 nan 8.370 nan 0.000 0.470 160 H N 0.225 119.255 119.070 -0.067 0.000 2.387 160 H HA -0.046 4.508 4.556 -0.004 0.000 0.299 160 H C 2.175 177.499 175.328 -0.006 0.000 1.099 160 H CA 0.727 56.758 56.048 -0.029 0.000 1.315 160 H CB -0.184 29.584 29.762 0.011 0.000 1.380 160 H HN 0.215 nan 8.280 nan 0.000 0.513 161 L N 0.602 121.900 121.223 0.125 0.000 2.376 161 L HA -0.119 4.218 4.340 -0.005 0.000 0.219 161 L C 1.397 178.292 176.870 0.043 0.000 1.133 161 L CA 0.671 55.556 54.840 0.075 0.000 0.816 161 L CB -0.057 42.038 42.059 0.059 0.000 0.933 161 L HN 0.181 nan 8.230 nan 0.000 0.449 162 Q N -0.197 119.616 119.800 0.022 0.000 2.247 162 Q HA 0.211 4.549 4.340 -0.005 0.000 0.204 162 Q C 1.361 177.360 176.000 -0.001 0.000 0.872 162 Q CA 0.654 56.459 55.803 0.003 0.000 0.951 162 Q CB 0.850 29.579 28.738 -0.015 0.000 1.099 162 Q HN 0.449 nan 8.270 nan 0.000 0.501 163 G N 0.961 109.769 108.800 0.013 0.000 2.136 163 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.242 163 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.242 163 G C 0.049 174.934 174.900 -0.025 0.000 0.989 163 G CA 0.194 45.301 45.100 0.012 0.000 0.682 163 G HN 0.426 nan 8.290 nan 0.000 0.522 164 C N 1.151 120.409 119.300 -0.070 0.000 2.329 164 C HA 0.853 5.311 4.460 -0.005 0.000 0.329 164 C C 0.658 175.519 174.990 -0.216 0.000 1.275 164 C CA -0.917 58.029 59.018 -0.121 0.000 1.726 164 C CB 0.000 27.669 27.740 -0.119 0.000 2.291 164 C HN 0.429 nan 8.230 nan 0.000 0.514 165 L N 5.430 126.543 121.223 -0.183 0.000 2.313 165 L HA 0.511 4.848 4.340 -0.005 0.000 0.268 165 L C 0.960 177.738 176.870 -0.154 0.000 1.010 165 L CA -0.735 53.988 54.840 -0.195 0.000 0.814 165 L CB 1.432 43.441 42.059 -0.083 0.000 1.304 165 L HN 0.874 nan 8.230 nan 0.000 0.441 166 F N 0.528 120.365 119.950 -0.188 0.000 2.365 166 F HA -0.071 4.452 4.527 -0.006 0.000 0.300 166 F C 1.918 177.703 175.800 -0.024 0.000 1.090 166 F CA 0.721 58.670 58.000 -0.085 0.000 1.408 166 F CB -0.572 38.461 39.000 0.054 0.000 1.060 166 F HN 0.393 nan 8.300 nan 0.000 0.534 167 I N -1.022 118.971 120.570 -0.961 0.000 2.850 167 I HA -0.150 4.017 4.170 -0.005 0.000 0.266 167 I C 0.955 176.848 176.117 -0.373 0.000 1.257 167 I CA 1.211 62.073 61.300 -0.730 0.000 1.465 167 I CB -0.758 36.819 38.000 -0.705 0.000 1.091 167 I HN 0.010 nan 8.210 nan 0.000 0.467 168 D N 1.757 121.998 120.400 -0.265 0.000 2.317 168 D HA -0.030 4.608 4.640 -0.005 0.000 0.211 168 D C 1.655 177.871 176.300 -0.139 0.000 0.966 168 D CA 0.945 54.836 54.000 -0.181 0.000 0.876 168 D CB 0.120 40.834 40.800 -0.144 0.000 0.927 168 D HN 0.536 nan 8.370 nan 0.000 0.519 169 K N -0.224 120.103 120.400 -0.121 0.000 2.438 169 K HA 0.194 4.512 4.320 -0.005 0.000 0.206 169 K C 0.778 177.351 176.600 -0.046 0.000 1.081 169 K CA -0.172 56.066 56.287 -0.082 0.000 1.053 169 K CB 0.856 33.312 32.500 -0.073 0.000 0.908 169 K HN 0.154 nan 8.250 nan 0.000 0.556 170 M N 0.372 119.949 119.600 -0.040 0.000 2.198 170 M HA 0.196 4.673 4.480 -0.005 0.000 0.315 170 M C -0.045 176.258 176.300 0.004 0.000 1.134 170 M CA 0.016 55.338 55.300 0.037 0.000 1.171 170 M CB 0.422 33.064 32.600 0.069 0.000 1.413 170 M HN -0.231 nan 8.290 nan 0.000 0.467 171 D N 1.533 121.957 120.400 0.040 0.000 2.359 171 D HA 0.089 4.726 4.640 -0.005 0.000 0.250 171 D C 0.928 177.254 176.300 0.043 0.000 1.264 171 D CA 0.069 54.084 54.000 0.024 0.000 0.911 171 D CB 0.806 41.624 40.800 0.030 0.000 1.056 171 D HN 0.755 nan 8.370 nan 0.000 0.499 172 S N 3.890 119.586 115.700 -0.005 0.000 2.447 172 S HA -0.109 4.358 4.470 -0.005 0.000 0.233 172 S C 1.618 176.239 174.600 0.035 0.000 1.006 172 S CA 0.348 58.535 58.200 -0.021 0.000 0.957 172 S CB -0.037 63.097 63.200 -0.110 0.000 0.773 172 S HN 0.496 nan 8.310 nan 0.000 0.507 173 R N 1.267 121.783 120.500 0.027 0.000 2.316 173 R HA 0.030 4.367 4.340 -0.005 0.000 0.202 173 R C 1.635 177.974 176.300 0.067 0.000 1.029 173 R CA 1.337 57.456 56.100 0.032 0.000 1.018 173 R CB -0.381 29.924 30.300 0.008 0.000 0.888 173 R HN 0.758 nan 8.270 nan 0.000 0.471 174 T N -2.928 111.690 114.554 0.106 0.000 3.105 174 T HA 0.101 4.448 4.350 -0.005 0.000 0.253 174 T C 0.237 175.055 174.700 0.196 0.000 1.047 174 T CA -0.507 61.668 62.100 0.124 0.000 0.944 174 T CB -0.155 68.781 68.868 0.113 0.000 1.016 174 T HN -0.015 nan 8.240 nan 0.000 0.544 175 F N 3.024 123.011 119.950 0.061 0.000 2.538 175 F HA 0.478 5.001 4.527 -0.006 0.000 0.371 175 F C 0.360 176.231 175.800 0.118 0.000 1.087 175 F CA 0.488 58.551 58.000 0.106 0.000 1.250 175 F CB 0.762 39.776 39.000 0.025 0.000 1.110 175 F HN 0.108 nan 8.300 nan 0.000 0.570 176 T N 6.270 120.674 114.554 -0.250 0.000 2.982 176 T HA 0.266 4.613 4.350 -0.005 0.000 0.321 176 T C -0.747 173.833 174.700 -0.199 0.000 1.229 176 T CA -0.994 61.031 62.100 -0.124 0.000 1.044 176 T CB 0.592 69.444 68.868 -0.027 0.000 1.184 176 T HN 0.638 nan 8.240 nan 0.000 0.477 177 N N 1.805 120.376 118.700 -0.216 0.000 2.395 177 N HA 0.016 4.754 4.740 -0.005 0.000 0.246 177 N C 1.886 177.099 175.510 -0.494 0.000 1.246 177 N CA 0.392 53.054 53.050 -0.646 0.000 0.879 177 N CB 1.443 39.273 38.487 -1.094 0.000 1.098 177 N HN 0.608 nan 8.380 nan 0.000 0.444 178 V N 0.829 120.467 119.914 -0.460 0.000 2.913 178 V HA -0.167 3.951 4.120 -0.005 0.000 0.260 178 V C 1.364 177.389 176.094 -0.116 0.000 1.098 178 V CA 1.161 63.336 62.300 -0.208 0.000 1.121 178 V CB -1.311 30.427 31.823 -0.142 0.000 0.714 178 V HN 0.718 nan 8.190 nan 0.000 0.487 179 Y N -2.923 117.332 120.300 -0.076 0.000 2.529 179 Y HA 0.497 5.045 4.550 -0.004 0.000 0.290 179 Y C 0.734 176.501 175.900 -0.221 0.000 1.177 179 Y CA -2.177 55.841 58.100 -0.137 0.000 1.305 179 Y CB -0.934 37.422 38.460 -0.173 0.000 1.047 179 Y HN 0.307 nan 8.280 nan 0.000 0.522 180 W N 3.237 124.472 121.300 -0.108 0.000 2.573 180 W HA 0.644 5.302 4.660 -0.003 0.000 0.326 180 W C -0.294 176.205 176.519 -0.033 0.000 1.049 180 W CA -1.116 56.214 57.345 -0.025 0.000 1.220 180 W CB 1.633 31.049 29.460 -0.074 0.000 1.373 180 W HN -0.067 nan 8.180 nan 0.000 0.507 181 M N 1.483 121.240 119.600 0.262 0.000 2.520 181 M HA 0.532 5.009 4.480 -0.005 0.000 0.280 181 M C -1.516 174.882 176.300 0.164 0.000 1.232 181 M CA -1.111 54.283 55.300 0.156 0.000 0.892 181 M CB 2.207 34.849 32.600 0.070 0.000 1.728 181 M HN 0.240 nan 8.290 nan 0.000 0.475 182 K N 2.046 122.519 120.400 0.121 0.000 2.205 182 K HA 0.673 4.990 4.320 -0.005 0.000 0.279 182 K C -0.690 175.953 176.600 0.071 0.000 1.027 182 K CA -0.446 55.902 56.287 0.101 0.000 0.932 182 K CB 1.666 34.216 32.500 0.083 0.000 1.032 182 K HN 0.636 nan 8.250 nan 0.000 0.466 183 V N -0.208 119.743 119.914 0.063 0.000 3.102 183 V HA 0.483 4.601 4.120 -0.005 0.000 0.312 183 V C -0.746 175.370 176.094 0.037 0.000 1.135 183 V CA -1.311 61.014 62.300 0.042 0.000 1.022 183 V CB 1.949 33.790 31.823 0.031 0.000 1.056 183 V HN 0.598 nan 8.190 nan 0.000 0.436 184 N N 2.146 120.861 118.700 0.026 0.000 2.455 184 N HA 0.395 5.132 4.740 -0.005 0.000 0.280 184 N C -0.710 174.811 175.510 0.019 0.000 1.055 184 N CA -0.265 52.799 53.050 0.022 0.000 0.961 184 N CB 1.023 39.520 38.487 0.017 0.000 1.121 184 N HN 0.804 nan 8.380 nan 0.000 0.476 185 D N 0.000 120.412 120.400 0.020 0.000 6.856 185 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 185 D CA 0.000 54.010 54.000 0.017 0.000 0.868 185 D CB 0.000 40.812 40.800 0.019 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683