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 3mso_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLPLEANAAA TLAEWHGLIA RRDLSGLPRL LHPDAVFRSP XAHKPYAGAP DATA SEQUENCE VVSXILNTVL TVFEDFAYHR QLASADGRSV VLEFSARVGE RELKGIDXIR DATA SEQUENCE FDDDGRIVDF EVXVRPXSGL QALGEEXGRR LASYLAA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 3 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 4 L N 3.271 124.493 121.223 -0.003 0.000 2.313 4 L HA 0.841 5.181 4.340 0.000 0.000 0.268 4 L C -1.801 175.066 176.870 -0.004 0.000 1.010 4 L CA -1.801 53.039 54.840 0.001 0.000 0.814 4 L CB 1.357 43.422 42.059 0.010 0.000 1.304 4 L HN 0.546 nan 8.230 nan 0.000 0.441 5 P HA 0.170 nan 4.420 nan 0.000 0.226 5 P C -0.714 176.581 177.300 -0.009 0.000 1.783 5 P CA 0.153 63.249 63.100 -0.006 0.000 0.980 5 P CB -0.252 31.447 31.700 -0.003 0.000 1.967 6 L N 0.206 121.418 121.223 -0.019 0.000 2.375 6 L HA 0.323 4.663 4.340 0.000 0.000 0.268 6 L C 1.100 177.941 176.870 -0.048 0.000 1.058 6 L CA -1.091 53.728 54.840 -0.035 0.000 0.803 6 L CB 1.199 43.222 42.059 -0.059 0.000 1.212 6 L HN 0.075 nan 8.230 nan 0.000 0.451 7 E N 0.472 120.637 120.200 -0.058 0.000 2.413 7 E HA 0.003 4.353 4.350 0.000 0.000 0.263 7 E C 0.673 177.221 176.600 -0.086 0.000 1.015 7 E CA 0.212 56.577 56.400 -0.058 0.000 0.916 7 E CB 1.156 30.827 29.700 -0.049 0.000 0.947 7 E HN 0.728 nan 8.360 nan 0.000 0.440 8 A N 4.588 127.372 122.820 -0.061 0.000 1.903 8 A HA -0.298 4.022 4.320 0.000 0.000 0.219 8 A C 1.689 179.222 177.584 -0.085 0.000 1.191 8 A CA 1.901 53.903 52.037 -0.059 0.000 0.638 8 A CB -0.400 18.579 19.000 -0.036 0.000 0.823 8 A HN 0.609 nan 8.150 nan 0.000 0.451 9 N N 0.192 118.839 118.700 -0.088 0.000 2.106 9 N HA -0.081 4.659 4.740 0.000 0.000 0.188 9 N C 1.960 177.342 175.510 -0.213 0.000 1.029 9 N CA 1.613 54.603 53.050 -0.099 0.000 0.848 9 N CB -0.746 37.710 38.487 -0.052 0.000 1.007 9 N HN 0.487 nan 8.380 nan 0.000 0.423 10 A N 1.298 123.913 122.820 -0.342 0.000 1.883 10 A HA -0.056 4.264 4.320 0.000 0.000 0.217 10 A C 2.406 179.564 177.584 -0.709 0.000 1.186 10 A CA 2.228 53.764 52.037 -0.834 0.000 0.624 10 A CB -1.003 17.607 19.000 -0.651 0.000 0.822 10 A HN 0.328 nan 8.150 nan 0.000 0.444 11 A N -0.271 122.349 122.820 -0.334 0.000 1.908 11 A HA 0.103 4.423 4.320 0.000 0.000 0.218 11 A C 2.510 180.029 177.584 -0.109 0.000 1.181 11 A CA 2.338 54.271 52.037 -0.173 0.000 0.627 11 A CB -1.030 17.913 19.000 -0.095 0.000 0.818 11 A HN 1.126 nan 8.150 nan 0.000 0.445 12 A N -1.117 121.640 122.820 -0.106 0.000 1.898 12 A HA -0.059 4.261 4.320 0.000 0.000 0.216 12 A C 2.312 179.893 177.584 -0.005 0.000 1.181 12 A CA 2.246 54.260 52.037 -0.038 0.000 0.620 12 A CB -1.208 17.773 19.000 -0.032 0.000 0.819 12 A HN 0.441 nan 8.150 nan 0.000 0.442 13 T N 0.151 114.671 114.554 -0.057 0.000 2.737 13 T HA -0.124 4.226 4.350 0.000 0.000 0.265 13 T C 1.845 176.646 174.700 0.168 0.000 1.038 13 T CA 1.453 63.589 62.100 0.061 0.000 1.144 13 T CB -0.395 68.514 68.868 0.068 0.000 0.866 13 T HN 0.301 nan 8.240 nan 0.000 0.434 14 L N 1.637 122.898 121.223 0.063 0.000 2.042 14 L HA -0.002 4.338 4.340 0.000 0.000 0.210 14 L C 2.628 179.693 176.870 0.325 0.000 1.076 14 L CA 1.959 56.935 54.840 0.227 0.000 0.749 14 L CB -1.076 41.067 42.059 0.140 0.000 0.893 14 L HN 0.236 nan 8.230 nan 0.000 0.432 15 A N -0.932 122.018 122.820 0.217 0.000 1.908 15 A HA -0.255 4.065 4.320 0.000 0.000 0.218 15 A C 2.216 179.924 177.584 0.207 0.000 1.181 15 A CA 2.005 54.164 52.037 0.205 0.000 0.627 15 A CB -0.663 18.398 19.000 0.101 0.000 0.818 15 A HN 0.628 nan 8.150 nan 0.000 0.445 16 E N -1.361 118.950 120.200 0.185 0.000 2.072 16 E HA -0.176 4.174 4.350 0.000 0.000 0.191 16 E C 1.877 178.600 176.600 0.205 0.000 0.985 16 E CA 0.946 57.444 56.400 0.164 0.000 0.801 16 E CB -0.275 29.513 29.700 0.148 0.000 0.750 16 E HN 0.891 nan 8.360 nan 0.000 0.452 17 W N 1.656 123.017 121.300 0.102 0.000 2.358 17 W HA -0.213 4.447 4.660 0.000 0.000 0.303 17 W C 1.671 178.237 176.519 0.079 0.000 1.208 17 W CA 1.390 58.787 57.345 0.086 0.000 1.274 17 W CB -0.387 29.130 29.460 0.095 0.000 1.138 17 W HN 0.208 nan 8.180 nan 0.000 0.515 18 H N -0.134 119.025 119.070 0.148 0.000 2.352 18 H HA -0.112 4.444 4.556 0.000 0.000 0.299 18 H C 2.489 177.805 175.328 -0.021 0.000 1.097 18 H CA 2.041 58.129 56.048 0.067 0.000 1.311 18 H CB -1.037 28.806 29.762 0.136 0.000 1.377 18 H HN 0.276 nan 8.280 nan 0.000 0.504 19 G N 0.614 109.484 108.800 0.116 0.000 2.422 19 G HA2 -0.173 3.788 3.960 0.000 0.000 0.218 19 G HA3 -0.173 3.788 3.960 0.000 0.000 0.218 19 G C 2.002 176.877 174.900 -0.043 0.000 1.146 19 G CA 0.451 45.576 45.100 0.041 0.000 0.769 19 G HN 0.258 nan 8.290 nan 0.000 0.547 20 L N 0.290 121.447 121.223 -0.109 0.000 2.017 20 L HA -0.051 4.289 4.340 0.000 0.000 0.208 20 L C 2.815 179.515 176.870 -0.285 0.000 1.073 20 L CA 0.520 55.246 54.840 -0.189 0.000 0.745 20 L CB -0.338 41.588 42.059 -0.222 0.000 0.894 20 L HN 0.121 nan 8.230 nan 0.000 0.432 21 I N 0.212 120.530 120.570 -0.420 0.000 2.252 21 I HA -0.230 3.941 4.170 0.000 0.000 0.245 21 I C 2.857 178.852 176.117 -0.204 0.000 1.102 21 I CA 1.532 62.577 61.300 -0.425 0.000 1.385 21 I CB -1.377 36.313 38.000 -0.517 0.000 1.064 21 I HN 0.176 nan 8.210 nan 0.000 0.414 22 A N 0.779 123.551 122.820 -0.079 0.000 1.940 22 A HA -0.193 4.127 4.320 0.000 0.000 0.219 22 A C 2.229 179.784 177.584 -0.047 0.000 1.176 22 A CA 1.328 53.355 52.037 -0.017 0.000 0.631 22 A CB -0.409 18.608 19.000 0.029 0.000 0.814 22 A HN 0.271 nan 8.150 nan 0.000 0.446 23 R N -1.797 118.660 120.500 -0.071 0.000 2.299 23 R HA 0.092 4.432 4.340 0.000 0.000 0.197 23 R C 1.294 177.540 176.300 -0.090 0.000 0.971 23 R CA 0.997 57.057 56.100 -0.067 0.000 1.030 23 R CB -1.096 29.168 30.300 -0.060 0.000 0.932 23 R HN 0.683 nan 8.270 nan 0.000 0.477 24 R N 1.806 122.226 120.500 -0.133 0.000 3.516 24 R HA -0.190 4.150 4.340 0.000 0.000 0.271 24 R C -0.353 175.861 176.300 -0.143 0.000 1.098 24 R CA 1.490 57.496 56.100 -0.157 0.000 0.732 24 R CB -3.285 26.946 30.300 -0.114 0.000 1.152 24 R HN 0.393 nan 8.270 nan 0.000 0.455 25 D N -0.289 120.021 120.400 -0.150 0.000 2.358 25 D HA 0.370 5.010 4.640 0.000 0.000 0.253 25 D C 0.276 176.493 176.300 -0.138 0.000 1.288 25 D CA -0.677 53.248 54.000 -0.124 0.000 0.950 25 D CB 0.550 41.298 40.800 -0.087 0.000 1.197 25 D HN 0.307 nan 8.370 nan 0.000 0.550 26 L N 2.763 123.895 121.223 -0.152 0.000 2.888 26 L HA 0.123 4.463 4.340 0.000 0.000 0.237 26 L C 1.849 178.669 176.870 -0.084 0.000 1.288 26 L CA -0.104 54.656 54.840 -0.134 0.000 1.110 26 L CB -0.178 41.786 42.059 -0.158 0.000 1.441 26 L HN 0.293 nan 8.230 nan 0.000 0.474 27 S N -1.392 114.264 115.700 -0.073 0.000 2.406 27 S HA -0.081 4.389 4.470 0.000 0.000 0.228 27 S C 1.871 176.452 174.600 -0.033 0.000 1.020 27 S CA 0.813 58.979 58.200 -0.057 0.000 0.965 27 S CB -0.298 62.870 63.200 -0.054 0.000 0.798 27 S HN 0.483 nan 8.310 nan 0.000 0.488 28 G N 0.967 109.756 108.800 -0.018 0.000 2.920 28 G HA2 0.183 4.143 3.960 0.000 0.000 0.208 28 G HA3 0.183 4.143 3.960 0.000 0.000 0.208 28 G C 1.098 176.021 174.900 0.038 0.000 1.159 28 G CA 0.208 45.313 45.100 0.008 0.000 0.784 28 G HN 0.405 nan 8.290 nan 0.000 0.535 29 L N 1.680 122.928 121.223 0.041 0.000 2.042 29 L HA 0.045 4.385 4.340 0.000 0.000 0.210 29 L C -0.123 176.794 176.870 0.077 0.000 1.076 29 L CA 1.855 56.752 54.840 0.094 0.000 0.749 29 L CB -0.914 41.202 42.059 0.095 0.000 0.893 29 L HN 0.035 nan 8.230 nan 0.000 0.432 30 P HA -0.189 nan 4.420 nan 0.000 0.220 30 P C 1.509 178.833 177.300 0.039 0.000 1.144 30 P CA 1.268 64.384 63.100 0.026 0.000 0.800 30 P CB -0.192 31.508 31.700 0.001 0.000 0.772 31 R N -0.024 120.505 120.500 0.047 0.000 2.092 31 R HA -0.032 4.308 4.340 0.000 0.000 0.231 31 R C 1.890 178.237 176.300 0.078 0.000 1.119 31 R CA 1.100 57.230 56.100 0.050 0.000 0.970 31 R CB -0.627 29.701 30.300 0.047 0.000 0.864 31 R HN 0.238 nan 8.270 nan 0.000 0.440 32 L N 0.903 122.196 121.223 0.117 0.000 2.418 32 L HA 0.090 4.430 4.340 0.000 0.000 0.218 32 L C 0.662 177.630 176.870 0.163 0.000 1.125 32 L CA 0.147 55.085 54.840 0.164 0.000 0.835 32 L CB -0.061 42.140 42.059 0.237 0.000 0.953 32 L HN 0.067 nan 8.230 nan 0.000 0.454 33 L N -0.582 120.715 121.223 0.125 0.000 2.357 33 L HA 0.261 4.601 4.340 0.000 0.000 0.273 33 L C 0.484 177.423 176.870 0.116 0.000 1.080 33 L CA -0.550 54.363 54.840 0.122 0.000 0.803 33 L CB 0.820 42.934 42.059 0.092 0.000 1.174 33 L HN 0.040 nan 8.230 nan 0.000 0.443 34 H N 4.593 123.699 119.070 0.060 0.000 2.652 34 H HA 0.105 4.661 4.556 0.000 0.000 0.349 34 H C -1.772 173.581 175.328 0.041 0.000 1.099 34 H CA -1.484 54.594 56.048 0.050 0.000 1.417 34 H CB 1.886 31.675 29.762 0.046 0.000 1.457 34 H HN 0.371 nan 8.280 nan 0.000 0.568 35 P HA -0.159 nan 4.420 nan 0.000 0.217 35 P C 0.186 177.551 177.300 0.108 0.000 1.148 35 P CA 1.288 64.351 63.100 -0.061 0.000 0.828 35 P CB 0.404 32.019 31.700 -0.142 0.000 0.783 36 D N -0.734 119.870 120.400 0.340 0.000 2.427 36 D HA 0.259 4.899 4.640 0.000 0.000 0.224 36 D C 0.648 177.070 176.300 0.204 0.000 1.157 36 D CA -0.201 53.958 54.000 0.264 0.000 0.828 36 D CB -0.118 40.830 40.800 0.247 0.000 0.974 36 D HN 0.101 nan 8.370 nan 0.000 0.498 37 A N 0.415 123.363 122.820 0.213 0.000 2.531 37 A HA 0.216 4.536 4.320 0.000 0.000 0.236 37 A C 0.354 178.014 177.584 0.127 0.000 1.062 37 A CA 0.159 52.281 52.037 0.143 0.000 0.760 37 A CB 0.587 19.675 19.000 0.146 0.000 0.995 37 A HN 0.074 nan 8.150 nan 0.000 0.501 38 V N 2.532 122.515 119.914 0.115 0.000 2.555 38 V HA 0.498 4.618 4.120 0.000 0.000 0.302 38 V C -0.770 175.456 176.094 0.220 0.000 1.038 38 V CA -0.276 62.109 62.300 0.141 0.000 0.887 38 V CB 1.483 33.347 31.823 0.069 0.000 0.991 38 V HN 0.766 nan 8.190 nan 0.000 0.434 39 F N 5.569 125.598 119.950 0.132 0.000 2.426 39 F HA 0.601 5.128 4.527 0.000 0.000 0.348 39 F C 0.334 176.267 175.800 0.222 0.000 1.124 39 F CA -0.645 57.448 58.000 0.156 0.000 1.008 39 F CB 1.085 40.127 39.000 0.071 0.000 1.139 39 F HN 0.365 nan 8.300 nan 0.000 0.452 40 R N 4.477 124.692 120.500 -0.474 0.000 2.247 40 R HA 0.253 4.593 4.340 0.000 0.000 0.329 40 R C -0.158 175.803 176.300 -0.565 0.000 1.014 40 R CA -0.606 55.291 56.100 -0.337 0.000 0.907 40 R CB 1.354 31.539 30.300 -0.193 0.000 1.146 40 R HN 0.641 nan 8.270 nan 0.000 0.499 41 S N 4.041 119.591 115.700 -0.250 0.000 2.560 41 S HA 0.177 4.647 4.470 0.000 0.000 0.284 41 S C -1.486 173.133 174.600 0.032 0.000 1.327 41 S CA -1.172 57.027 58.200 -0.002 0.000 1.055 41 S CB 0.496 63.945 63.200 0.415 0.000 0.868 41 S HN 0.386 nan 8.310 nan 0.000 0.506 45 H N 0.913 119.981 119.070 -0.004 0.000 2.307 45 H HA 0.215 4.771 4.556 0.000 0.000 0.303 45 H C 1.508 176.806 175.328 -0.050 0.000 1.073 45 H CA 2.657 58.692 56.048 -0.022 0.000 1.338 45 H CB 0.153 29.902 29.762 -0.020 0.000 1.389 45 H HN 0.964 nan 8.280 nan 0.000 0.503 46 K N 2.739 123.187 120.400 0.079 0.000 2.412 46 K HA 0.168 4.488 4.320 0.000 0.000 0.284 46 K C -2.476 174.020 176.600 -0.174 0.000 1.046 46 K CA -1.110 55.148 56.287 -0.049 0.000 0.999 46 K CB -0.960 31.483 32.500 -0.096 0.000 0.941 46 K HN 0.408 nan 8.250 nan 0.000 0.474 47 P HA 0.206 nan 4.420 nan 0.000 0.274 47 P C -1.042 176.175 177.300 -0.140 0.000 1.246 47 P CA -0.315 62.743 63.100 -0.070 0.000 0.795 47 P CB 0.295 31.991 31.700 -0.006 0.000 1.006 48 Y N -0.161 120.220 120.300 0.135 0.000 2.385 48 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 48 Y C 0.807 176.773 175.900 0.110 0.000 0.965 48 Y CA -0.640 57.540 58.100 0.134 0.000 1.180 48 Y CB 0.783 39.354 38.460 0.186 0.000 1.139 48 Y HN 0.360 nan 8.280 nan 0.000 0.502 49 A N 3.017 125.941 122.820 0.172 0.000 2.301 49 A HA 0.782 5.102 4.320 0.000 0.000 0.298 49 A C 0.479 178.131 177.584 0.113 0.000 1.185 49 A CA 0.083 52.194 52.037 0.122 0.000 0.830 49 A CB 0.084 19.127 19.000 0.072 0.000 1.112 49 A HN 1.249 nan 8.150 nan 0.000 0.508 50 G N 0.129 108.993 108.800 0.106 0.000 3.067 50 G HA2 0.359 4.319 3.960 0.000 0.000 0.686 50 G HA3 0.359 4.319 3.960 0.000 0.000 0.686 50 G C 0.655 175.598 174.900 0.071 0.000 1.119 50 G CA -0.017 45.134 45.100 0.085 0.000 0.790 50 G HN 2.001 nan 8.290 nan 0.000 0.605 51 A N 3.182 126.039 122.820 0.061 0.000 1.927 51 A HA 0.019 4.339 4.320 0.000 0.000 0.220 51 A C 0.786 178.373 177.584 0.005 0.000 1.185 51 A CA 2.964 55.023 52.037 0.038 0.000 0.639 51 A CB -1.169 17.850 19.000 0.031 0.000 0.820 51 A HN 0.628 nan 8.150 nan 0.000 0.451 52 P HA -0.112 nan 4.420 nan 0.000 0.215 52 P C 1.662 178.936 177.300 -0.042 0.000 1.157 52 P CA 1.611 64.698 63.100 -0.022 0.000 0.868 52 P CB -0.239 31.454 31.700 -0.013 0.000 0.788 53 V N -0.378 119.527 119.914 -0.015 0.000 2.261 53 V HA -0.210 3.910 4.120 0.000 0.000 0.246 53 V C 2.519 178.547 176.094 -0.109 0.000 1.047 53 V CA 1.835 64.121 62.300 -0.023 0.000 1.015 53 V CB -1.499 30.371 31.823 0.079 0.000 0.642 53 V HN -0.050 nan 8.190 nan 0.000 0.446 54 V N -0.343 119.529 119.914 -0.069 0.000 2.287 54 V HA -0.208 3.912 4.120 0.000 0.000 0.248 54 V C 1.799 177.740 176.094 -0.256 0.000 1.053 54 V CA 1.883 64.094 62.300 -0.148 0.000 1.027 54 V CB -0.487 31.335 31.823 -0.000 0.000 0.646 54 V HN 0.525 nan 8.190 nan 0.000 0.447 58 L N 1.250 122.109 121.223 -0.607 0.000 2.191 58 L HA -0.111 4.229 4.340 0.000 0.000 0.212 58 L C 1.841 178.541 176.870 -0.284 0.000 1.103 58 L CA 1.956 56.524 54.840 -0.454 0.000 0.769 58 L CB -0.554 41.273 42.059 -0.386 0.000 0.908 58 L HN 0.338 nan 8.230 nan 0.000 0.438 59 N N -1.176 117.366 118.700 -0.263 0.000 2.250 59 N HA -0.120 4.621 4.740 0.000 0.000 0.181 59 N C 1.717 177.104 175.510 -0.205 0.000 1.017 59 N CA 1.437 54.355 53.050 -0.220 0.000 0.866 59 N CB 0.092 38.449 38.487 -0.216 0.000 0.985 59 N HN 0.151 nan 8.380 nan 0.000 0.429 60 T N -0.322 114.105 114.554 -0.212 0.000 2.737 60 T HA -0.061 4.290 4.350 0.000 0.000 0.265 60 T C 2.006 176.603 174.700 -0.173 0.000 1.038 60 T CA 0.790 62.820 62.100 -0.118 0.000 1.144 60 T CB -0.421 68.398 68.868 -0.082 0.000 0.866 60 T HN -0.041 nan 8.240 nan 0.000 0.434 61 V N 1.716 121.468 119.914 -0.271 0.000 2.469 61 V HA -0.133 3.987 4.120 0.000 0.000 0.251 61 V C 2.373 178.245 176.094 -0.370 0.000 1.064 61 V CA 1.258 63.331 62.300 -0.378 0.000 1.066 61 V CB -0.665 30.955 31.823 -0.339 0.000 0.667 61 V HN 0.335 nan 8.190 nan 0.000 0.461 62 L N 0.891 121.962 121.223 -0.254 0.000 2.141 62 L HA -0.118 4.222 4.340 0.000 0.000 0.209 62 L C 2.543 179.324 176.870 -0.147 0.000 1.094 62 L CA 2.521 57.229 54.840 -0.221 0.000 0.763 62 L CB -0.650 41.269 42.059 -0.234 0.000 0.908 62 L HN 0.573 nan 8.230 nan 0.000 0.437 63 T N -5.292 109.193 114.554 -0.116 0.000 3.081 63 T HA 0.045 4.395 4.350 0.000 0.000 0.255 63 T C 1.526 176.193 174.700 -0.055 0.000 1.113 63 T CA 0.887 62.954 62.100 -0.054 0.000 1.082 63 T CB -0.270 68.607 68.868 0.015 0.000 0.939 63 T HN 0.120 nan 8.240 nan 0.000 0.506 64 V N -0.253 119.593 119.914 -0.112 0.000 2.521 64 V HA 0.298 4.418 4.120 0.000 0.000 0.239 64 V C 0.754 176.855 176.094 0.011 0.000 1.053 64 V CA -0.041 62.195 62.300 -0.107 0.000 1.073 64 V CB -0.570 31.123 31.823 -0.217 0.000 0.746 64 V HN 0.345 nan 8.190 nan 0.000 0.476 65 F N 2.121 122.076 119.950 0.009 0.000 2.590 65 F HA 0.187 4.714 4.527 0.001 0.000 0.389 65 F C 0.778 176.613 175.800 0.058 0.000 1.049 65 F CA -0.211 57.828 58.000 0.066 0.000 1.199 65 F CB -0.670 38.389 39.000 0.097 0.000 1.058 65 F HN 0.246 nan 8.300 nan 0.000 0.556 66 E N 2.149 122.521 120.200 0.288 0.000 2.212 66 E HA 0.220 4.570 4.350 0.000 0.000 0.270 66 E C -0.525 176.167 176.600 0.153 0.000 0.956 66 E CA -0.763 55.738 56.400 0.167 0.000 0.825 66 E CB 0.931 30.703 29.700 0.120 0.000 1.167 66 E HN 0.474 nan 8.360 nan 0.000 0.400 67 D N 0.876 121.341 120.400 0.108 0.000 2.737 67 D HA -0.262 4.379 4.640 0.000 0.000 0.233 67 D C -0.565 175.774 176.300 0.065 0.000 1.155 67 D CA 0.836 54.882 54.000 0.077 0.000 0.667 67 D CB -1.855 38.979 40.800 0.056 0.000 1.060 67 D HN 0.283 nan 8.370 nan 0.000 0.427 68 F N 0.961 120.868 119.950 -0.072 0.000 2.543 68 F HA 0.342 4.870 4.527 0.000 0.000 0.375 68 F C 0.484 176.169 175.800 -0.193 0.000 1.075 68 F CA 0.053 57.944 58.000 -0.183 0.000 1.225 68 F CB 0.531 39.376 39.000 -0.259 0.000 1.099 68 F HN 0.148 nan 8.300 nan 0.000 0.561 69 A N 5.690 128.121 122.820 -0.648 0.000 2.488 69 A HA 0.553 4.873 4.320 0.000 0.000 0.298 69 A C -1.967 175.170 177.584 -0.745 0.000 1.044 69 A CA -0.561 51.185 52.037 -0.484 0.000 0.693 69 A CB 0.474 19.309 19.000 -0.274 0.000 1.272 69 A HN 0.621 nan 8.150 nan 0.000 0.402 70 Y N 2.013 122.070 120.300 -0.406 0.000 2.301 70 Y HA 0.476 5.027 4.550 0.000 0.000 0.325 70 Y C 1.383 176.959 175.900 -0.540 0.000 1.203 70 Y CA 0.059 57.997 58.100 -0.269 0.000 1.255 70 Y CB 0.886 39.411 38.460 0.110 0.000 1.232 70 Y HN 0.794 nan 8.280 nan 0.000 0.501 71 H N 0.862 120.078 119.070 0.245 0.000 5.245 71 H HA 0.382 4.939 4.556 0.000 0.000 0.096 71 H C -0.005 175.381 175.328 0.097 0.000 1.319 71 H CA -0.492 55.626 56.048 0.116 0.000 0.437 71 H CB 0.103 29.895 29.762 0.050 0.000 1.673 71 H HN 0.376 nan 8.280 nan 0.000 0.157 72 R N 1.621 122.247 120.500 0.209 0.000 2.594 72 R HA 0.203 4.543 4.340 0.000 0.000 0.272 72 R C -0.248 176.107 176.300 0.092 0.000 1.074 72 R CA 0.207 56.374 56.100 0.112 0.000 1.105 72 R CB 0.541 30.884 30.300 0.072 0.000 1.008 72 R HN 0.430 nan 8.270 nan 0.000 0.472 73 Q N 2.844 122.679 119.800 0.059 0.000 2.310 73 Q HA 0.371 4.711 4.340 0.000 0.000 0.270 73 Q C -1.383 174.637 176.000 0.032 0.000 1.025 73 Q CA -0.706 55.124 55.803 0.045 0.000 0.772 73 Q CB 2.072 30.835 28.738 0.042 0.000 1.253 73 Q HN 0.262 nan 8.270 nan 0.000 0.450 74 L N 1.330 122.569 121.223 0.026 0.000 2.365 74 L HA 0.861 5.201 4.340 0.000 0.000 0.273 74 L C -0.600 176.279 176.870 0.015 0.000 1.000 74 L CA -0.624 54.226 54.840 0.017 0.000 0.819 74 L CB 1.975 44.040 42.059 0.010 0.000 1.284 74 L HN 0.618 nan 8.230 nan 0.000 0.418 75 A N 1.030 123.859 122.820 0.014 0.000 2.337 75 A HA 0.813 5.133 4.320 0.000 0.000 0.329 75 A C -0.044 177.546 177.584 0.010 0.000 1.146 75 A CA -0.504 51.543 52.037 0.018 0.000 0.800 75 A CB 1.240 20.251 19.000 0.018 0.000 1.220 75 A HN 0.734 nan 8.150 nan 0.000 0.472 76 S N 1.018 116.724 115.700 0.011 0.000 2.603 76 S HA 0.457 4.928 4.470 0.000 0.000 0.268 76 S C 1.218 175.821 174.600 0.006 0.000 1.317 76 S CA -0.024 58.178 58.200 0.004 0.000 1.012 76 S CB 1.235 64.436 63.200 0.002 0.000 0.926 76 S HN 1.702 nan 8.310 nan 0.000 0.539 77 A N 1.070 123.891 122.820 0.002 0.000 2.070 77 A HA -0.095 4.225 4.320 0.000 0.000 0.220 77 A C 1.696 179.282 177.584 0.003 0.000 1.159 77 A CA 1.495 53.532 52.037 0.001 0.000 0.656 77 A CB -0.927 18.072 19.000 -0.001 0.000 0.800 77 A HN 0.967 nan 8.150 nan 0.000 0.453 78 D N -1.449 118.954 120.400 0.005 0.000 2.349 78 D HA 0.175 4.815 4.640 0.000 0.000 0.224 78 D C 1.193 177.500 176.300 0.012 0.000 1.029 78 D CA 0.805 54.809 54.000 0.008 0.000 0.879 78 D CB -0.917 39.888 40.800 0.008 0.000 0.906 78 D HN 0.695 nan 8.370 nan 0.000 0.528 79 G N 1.030 109.838 108.800 0.014 0.000 2.203 79 G HA2 -0.390 3.570 3.960 0.000 0.000 0.263 79 G HA3 -0.390 3.570 3.960 0.000 0.000 0.263 79 G C 1.037 175.956 174.900 0.032 0.000 1.012 79 G CA 0.563 45.671 45.100 0.013 0.000 0.749 79 G HN 0.492 nan 8.290 nan 0.000 0.512 80 R N -0.853 119.686 120.500 0.066 0.000 2.373 80 R HA 0.317 4.657 4.340 0.000 0.000 0.221 80 R C 0.455 176.875 176.300 0.200 0.000 0.893 80 R CA 0.514 56.694 56.100 0.132 0.000 1.049 80 R CB 0.762 31.111 30.300 0.082 0.000 1.119 80 R HN 0.256 nan 8.270 nan 0.000 0.535 81 S N 0.228 115.996 115.700 0.114 0.000 2.526 81 S HA 0.505 4.975 4.470 0.000 0.000 0.293 81 S C -1.369 173.265 174.600 0.057 0.000 1.092 81 S CA -0.587 57.644 58.200 0.052 0.000 0.980 81 S CB 2.826 66.013 63.200 -0.021 0.000 1.048 81 S HN -0.070 nan 8.310 nan 0.000 0.483 82 V N 3.380 123.306 119.914 0.020 0.000 2.876 82 V HA 0.716 4.836 4.120 0.000 0.000 0.312 82 V C -1.282 174.773 176.094 -0.064 0.000 1.085 82 V CA -0.455 61.854 62.300 0.015 0.000 0.945 82 V CB 2.183 34.068 31.823 0.105 0.000 1.017 82 V HN 0.653 nan 8.190 nan 0.000 0.428 83 V N 7.036 126.931 119.914 -0.032 0.000 2.444 83 V HA 0.499 4.619 4.120 0.000 0.000 0.294 83 V C -0.477 175.625 176.094 0.013 0.000 1.022 83 V CA -0.459 61.824 62.300 -0.028 0.000 0.850 83 V CB 1.617 33.428 31.823 -0.019 0.000 0.992 83 V HN 0.673 nan 8.190 nan 0.000 0.426 84 L N 4.820 126.070 121.223 0.046 0.000 2.283 84 L HA 0.531 4.871 4.340 0.000 0.000 0.281 84 L C 0.393 177.446 176.870 0.304 0.000 1.033 84 L CA -0.221 54.681 54.840 0.104 0.000 0.848 84 L CB 1.220 43.240 42.059 -0.065 0.000 1.226 84 L HN 0.648 nan 8.230 nan 0.000 0.429 85 E N 4.371 124.705 120.200 0.225 0.000 2.360 85 E HA 0.332 4.682 4.350 0.000 0.000 0.269 85 E C -1.276 175.514 176.600 0.317 0.000 1.022 85 E CA -0.421 56.078 56.400 0.165 0.000 0.887 85 E CB 0.773 30.537 29.700 0.106 0.000 0.990 85 E HN 0.401 nan 8.360 nan 0.000 0.426 86 F N 0.948 120.956 119.950 0.096 0.000 2.629 86 F HA 0.609 5.136 4.527 0.000 0.000 0.316 86 F C -1.038 174.665 175.800 -0.163 0.000 1.081 86 F CA -1.099 56.793 58.000 -0.180 0.000 0.954 86 F CB 1.118 39.675 39.000 -0.739 0.000 1.337 86 F HN 0.262 nan 8.300 nan 0.000 0.474 87 S N 1.178 116.891 115.700 0.021 0.000 2.532 87 S HA 1.014 5.484 4.470 0.000 0.000 0.301 87 S C -0.756 173.780 174.600 -0.106 0.000 1.083 87 S CA -0.148 58.055 58.200 0.004 0.000 1.025 87 S CB 1.552 64.839 63.200 0.144 0.000 1.056 87 S HN 1.839 nan 8.310 nan 0.000 0.494 88 A N 1.402 124.193 122.820 -0.048 0.000 2.536 88 A HA 0.905 5.226 4.320 0.000 0.000 0.293 88 A C -1.285 176.340 177.584 0.069 0.000 1.119 88 A CA -1.254 50.762 52.037 -0.035 0.000 0.654 88 A CB 1.184 20.048 19.000 -0.227 0.000 1.291 88 A HN 1.287 nan 8.150 nan 0.000 0.439 89 R N -0.801 119.784 120.500 0.142 0.000 2.698 89 R HA 0.767 5.107 4.340 0.000 0.000 0.275 89 R C -2.080 174.341 176.300 0.202 0.000 1.001 89 R CA -0.768 55.422 56.100 0.149 0.000 0.896 89 R CB 1.857 32.213 30.300 0.094 0.000 1.218 89 R HN 0.536 nan 8.270 nan 0.000 0.462 90 V N 3.273 123.291 119.914 0.174 0.000 2.327 90 V HA 0.512 4.632 4.120 0.000 0.000 0.272 90 V C 0.966 177.117 176.094 0.095 0.000 1.019 90 V CA 0.451 62.842 62.300 0.151 0.000 0.814 90 V CB 0.271 32.196 31.823 0.170 0.000 1.040 90 V HN 1.174 nan 8.190 nan 0.000 0.440 91 G N 4.255 113.100 108.800 0.075 0.000 2.574 91 G HA2 -0.337 3.623 3.960 0.000 0.000 0.301 91 G HA3 -0.337 3.623 3.960 0.000 0.000 0.301 91 G C 0.879 175.810 174.900 0.052 0.000 1.166 91 G CA 1.278 46.409 45.100 0.053 0.000 0.971 91 G HN 0.996 nan 8.290 nan 0.000 0.542 92 E N 0.113 120.340 120.200 0.045 0.000 2.371 92 E HA 0.294 4.644 4.350 0.000 0.000 0.194 92 E C 1.667 178.295 176.600 0.046 0.000 1.012 92 E CA 1.484 57.908 56.400 0.040 0.000 0.860 92 E CB -0.030 29.689 29.700 0.031 0.000 0.811 92 E HN 0.630 nan 8.360 nan 0.000 0.502 93 R N 1.426 121.962 120.500 0.059 0.000 2.291 93 R HA 0.352 4.692 4.340 0.000 0.000 0.333 93 R C -0.585 175.762 176.300 0.079 0.000 1.082 93 R CA -0.375 55.765 56.100 0.067 0.000 0.948 93 R CB 0.298 30.643 30.300 0.076 0.000 1.009 93 R HN 0.259 nan 8.270 nan 0.000 0.460 94 E N 2.944 123.179 120.200 0.058 0.000 2.290 94 E HA 0.265 4.615 4.350 0.000 0.000 0.277 94 E C -0.820 175.811 176.600 0.052 0.000 1.035 94 E CA -0.278 56.152 56.400 0.050 0.000 0.873 94 E CB 0.319 30.036 29.700 0.028 0.000 1.029 94 E HN 0.381 nan 8.360 nan 0.000 0.419 95 L N 1.689 122.946 121.223 0.056 0.000 2.303 95 L HA 0.810 5.150 4.340 0.000 0.000 0.256 95 L C -1.021 175.835 176.870 -0.023 0.000 1.034 95 L CA -1.137 53.731 54.840 0.046 0.000 0.832 95 L CB 1.644 43.778 42.059 0.125 0.000 1.403 95 L HN 0.149 nan 8.230 nan 0.000 0.419 96 K N -0.660 119.692 120.400 -0.080 0.000 2.422 96 K HA 0.921 5.241 4.320 0.000 0.000 0.251 96 K C -0.663 175.711 176.600 -0.376 0.000 0.933 96 K CA 0.096 56.257 56.287 -0.210 0.000 0.798 96 K CB 2.173 34.588 32.500 -0.142 0.000 1.238 96 K HN 1.165 nan 8.250 nan 0.000 0.428 97 G N 1.727 110.019 108.800 -0.847 0.000 2.645 97 G HA2 0.644 4.604 3.960 0.000 0.000 0.292 97 G HA3 0.644 4.604 3.960 0.000 0.000 0.292 97 G C -1.551 172.694 174.900 -1.091 0.000 1.415 97 G CA -0.780 43.659 45.100 -1.102 0.000 0.785 97 G HN 0.682 nan 8.290 nan 0.000 0.483 98 I N -2.093 118.214 120.570 -0.438 0.000 2.686 98 I HA 0.694 4.864 4.170 0.000 0.000 0.295 98 I C -1.451 174.877 176.117 0.351 0.000 1.114 98 I CA -0.982 60.315 61.300 -0.005 0.000 1.038 98 I CB 2.648 40.638 38.000 -0.016 0.000 1.238 98 I HN 0.223 nan 8.210 nan 0.000 0.420 102 R N 5.143 125.305 120.500 -0.564 0.000 2.445 102 R HA 0.775 5.115 4.340 0.000 0.000 0.308 102 R C -1.810 174.221 176.300 -0.449 0.000 0.961 102 R CA -0.361 55.522 56.100 -0.362 0.000 0.862 102 R CB 1.264 31.451 30.300 -0.188 0.000 1.144 102 R HN 0.446 nan 8.270 nan 0.000 0.447 103 F N 1.648 121.562 119.950 -0.061 0.000 2.523 103 F HA 0.275 4.802 4.527 0.000 0.000 0.329 103 F C 0.555 176.343 175.800 -0.020 0.000 1.061 103 F CA -0.655 57.326 58.000 -0.031 0.000 0.967 103 F CB 1.222 40.206 39.000 -0.026 0.000 1.218 103 F HN 0.596 nan 8.300 nan 0.000 0.480 104 D N -0.968 119.553 120.400 0.203 0.000 2.506 104 D HA 0.137 4.777 4.640 0.000 0.000 0.272 104 D C 0.393 176.755 176.300 0.105 0.000 1.214 104 D CA -0.402 53.667 54.000 0.114 0.000 1.067 104 D CB 0.282 41.139 40.800 0.094 0.000 1.117 104 D HN 0.354 nan 8.370 nan 0.000 0.578 105 D N -0.797 119.645 120.400 0.069 0.000 2.182 105 D HA -0.125 4.515 4.640 0.000 0.000 0.201 105 D C 0.741 177.067 176.300 0.044 0.000 0.986 105 D CA 1.075 55.102 54.000 0.047 0.000 0.847 105 D CB -0.120 40.703 40.800 0.038 0.000 0.942 105 D HN 0.430 nan 8.370 nan 0.000 0.467 106 D N -0.772 119.667 120.400 0.065 0.000 2.340 106 D HA 0.108 4.748 4.640 0.000 0.000 0.220 106 D C 1.508 177.843 176.300 0.059 0.000 1.039 106 D CA 0.698 54.733 54.000 0.058 0.000 0.866 106 D CB 0.595 41.436 40.800 0.068 0.000 0.913 106 D HN 0.277 nan 8.370 nan 0.000 0.523 107 G N 1.621 110.463 108.800 0.071 0.000 2.159 107 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 107 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 107 G C 0.287 175.311 174.900 0.207 0.000 0.977 107 G CA -0.335 44.796 45.100 0.051 0.000 0.652 107 G HN 0.296 nan 8.290 nan 0.000 0.531 108 R N -0.205 120.434 120.500 0.232 0.000 2.490 108 R HA 0.505 4.845 4.340 0.000 0.000 0.280 108 R C 0.721 177.200 176.300 0.298 0.000 1.077 108 R CA -0.503 55.752 56.100 0.258 0.000 1.065 108 R CB 0.863 31.306 30.300 0.238 0.000 1.003 108 R HN 0.308 nan 8.270 nan 0.000 0.470 109 I N 3.303 124.009 120.570 0.227 0.000 2.517 109 I HA -0.101 4.069 4.170 0.000 0.000 0.285 109 I C 1.552 177.697 176.117 0.045 0.000 1.106 109 I CA 0.091 61.396 61.300 0.009 0.000 1.402 109 I CB 0.934 38.922 38.000 -0.020 0.000 1.399 109 I HN 0.584 nan 8.210 nan 0.000 0.535 110 V N 1.232 121.116 119.914 -0.049 0.000 3.212 110 V HA 0.298 4.419 4.120 0.000 0.000 0.244 110 V C 0.453 176.519 176.094 -0.047 0.000 1.151 110 V CA 0.440 62.710 62.300 -0.051 0.000 1.119 110 V CB 0.466 32.210 31.823 -0.131 0.000 0.838 110 V HN 0.761 nan 8.190 nan 0.000 0.470 111 D N -0.493 119.852 120.400 -0.091 0.000 2.863 111 D HA 0.368 5.008 4.640 0.000 0.000 0.245 111 D C -2.231 174.026 176.300 -0.073 0.000 1.211 111 D CA -0.347 53.617 54.000 -0.059 0.000 0.888 111 D CB 2.555 43.299 40.800 -0.093 0.000 1.483 111 D HN 0.174 nan 8.370 nan 0.000 0.533 112 F N 3.094 122.976 119.950 -0.114 0.000 2.500 112 F HA 0.295 4.822 4.527 0.000 0.000 0.349 112 F C -0.553 175.136 175.800 -0.185 0.000 1.127 112 F CA -0.697 57.235 58.000 -0.112 0.000 0.998 112 F CB 1.375 40.392 39.000 0.028 0.000 1.237 112 F HN 0.248 nan 8.300 nan 0.000 0.439 113 E N 5.177 125.363 120.200 -0.023 0.000 2.145 113 E HA 0.641 4.992 4.350 0.000 0.000 0.270 113 E C -1.455 175.156 176.600 0.018 0.000 0.906 113 E CA -0.550 55.793 56.400 -0.095 0.000 0.761 113 E CB 1.570 31.201 29.700 -0.115 0.000 1.116 113 E HN 0.459 nan 8.360 nan 0.000 0.408 117 R N 3.427 123.933 120.500 0.011 0.000 2.740 117 R HA 0.835 5.175 4.340 0.000 0.000 0.273 117 R C -3.156 173.151 176.300 0.011 0.000 0.998 117 R CA -1.649 54.456 56.100 0.008 0.000 0.900 117 R CB 2.664 32.953 30.300 -0.018 0.000 1.223 117 R HN 0.454 nan 8.270 nan 0.000 0.466 121 G N 2.453 111.298 108.800 0.076 0.000 2.404 121 G HA2 0.032 3.992 3.960 0.000 0.000 0.215 121 G HA3 0.032 3.992 3.960 0.000 0.000 0.215 121 G C 1.309 176.291 174.900 0.137 0.000 1.174 121 G CA 1.175 46.341 45.100 0.110 0.000 0.780 121 G HN 0.421 nan 8.290 nan 0.000 0.537 122 L N 0.556 121.851 121.223 0.120 0.000 2.017 122 L HA -0.059 4.281 4.340 0.000 0.000 0.208 122 L C 2.937 179.870 176.870 0.105 0.000 1.073 122 L CA 2.023 56.940 54.840 0.128 0.000 0.745 122 L CB -0.765 41.356 42.059 0.104 0.000 0.894 122 L HN 0.326 nan 8.230 nan 0.000 0.432 123 Q N -0.677 119.171 119.800 0.081 0.000 2.045 123 Q HA -0.248 4.093 4.340 0.000 0.000 0.206 123 Q C 2.256 178.294 176.000 0.064 0.000 0.991 123 Q CA 1.950 57.792 55.803 0.065 0.000 0.851 123 Q CB -0.479 28.290 28.738 0.052 0.000 0.911 123 Q HN 0.706 nan 8.270 nan 0.000 0.418 124 A N 0.889 123.752 122.820 0.072 0.000 1.883 124 A HA -0.203 4.117 4.320 0.000 0.000 0.217 124 A C 2.076 179.701 177.584 0.069 0.000 1.186 124 A CA 1.409 53.487 52.037 0.069 0.000 0.624 124 A CB -0.783 18.267 19.000 0.083 0.000 0.822 124 A HN 0.358 nan 8.150 nan 0.000 0.444 125 L N 0.179 121.462 121.223 0.101 0.000 1.970 125 L HA -0.090 4.251 4.340 0.000 0.000 0.212 125 L C 2.457 179.346 176.870 0.032 0.000 1.071 125 L CA 2.694 57.579 54.840 0.075 0.000 0.751 125 L CB -1.253 40.898 42.059 0.153 0.000 0.889 125 L HN 0.316 nan 8.230 nan 0.000 0.432 126 G N -1.308 107.527 108.800 0.059 0.000 2.476 126 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 126 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 126 G C 1.511 176.429 174.900 0.029 0.000 1.164 126 G CA 0.815 45.946 45.100 0.052 0.000 0.768 126 G HN 0.516 nan 8.290 nan 0.000 0.560 127 E N 0.351 120.567 120.200 0.027 0.000 2.049 127 E HA -0.109 4.241 4.350 0.000 0.000 0.198 127 E C 1.385 177.981 176.600 -0.006 0.000 1.007 127 E CA 0.811 57.219 56.400 0.014 0.000 0.809 127 E CB -0.019 29.692 29.700 0.018 0.000 0.749 127 E HN 0.387 nan 8.360 nan 0.000 0.450 131 R N 0.700 121.165 120.500 -0.059 0.000 2.081 131 R HA 0.096 4.437 4.340 0.000 0.000 0.235 131 R C 2.658 178.865 176.300 -0.155 0.000 1.131 131 R CA 1.558 57.607 56.100 -0.085 0.000 0.960 131 R CB -0.125 30.132 30.300 -0.072 0.000 0.856 131 R HN 0.162 nan 8.270 nan 0.000 0.436 132 R N 0.328 120.712 120.500 -0.193 0.000 2.066 132 R HA -0.076 4.264 4.340 0.000 0.000 0.232 132 R C 2.331 178.376 176.300 -0.425 0.000 1.131 132 R CA 1.285 57.151 56.100 -0.390 0.000 0.955 132 R CB -0.768 29.369 30.300 -0.272 0.000 0.851 132 R HN 0.328 nan 8.270 nan 0.000 0.432 133 L N 0.380 121.538 121.223 -0.107 0.000 2.083 133 L HA -0.133 4.207 4.340 0.000 0.000 0.209 133 L C 2.637 179.503 176.870 -0.006 0.000 1.083 133 L CA 1.306 56.174 54.840 0.045 0.000 0.752 133 L CB -0.670 41.417 42.059 0.047 0.000 0.899 133 L HN 0.159 nan 8.230 nan 0.000 0.433 134 A N -0.201 122.581 122.820 -0.063 0.000 1.930 134 A HA -0.187 4.133 4.320 0.000 0.000 0.217 134 A C 2.657 180.189 177.584 -0.085 0.000 1.175 134 A CA 1.984 53.989 52.037 -0.054 0.000 0.627 134 A CB -0.825 18.143 19.000 -0.052 0.000 0.815 134 A HN 0.478 nan 8.150 nan 0.000 0.443 135 S N -0.968 114.617 115.700 -0.191 0.000 2.356 135 S HA -0.122 4.348 4.470 0.000 0.000 0.223 135 S C 1.906 176.407 174.600 -0.165 0.000 1.032 135 S CA 1.592 59.652 58.200 -0.233 0.000 1.005 135 S CB -0.662 62.309 63.200 -0.381 0.000 0.867 135 S HN 0.520 nan 8.310 nan 0.000 0.449 136 Y N 1.148 121.426 120.300 -0.035 0.000 2.224 136 Y HA 0.060 4.610 4.550 -0.000 0.000 0.289 136 Y C 2.133 178.015 175.900 -0.029 0.000 1.146 136 Y CA 0.260 58.338 58.100 -0.037 0.000 1.182 136 Y CB -0.596 37.835 38.460 -0.048 0.000 0.983 136 Y HN 0.232 nan 8.280 nan 0.000 0.524 137 L N -0.810 120.480 121.223 0.111 0.000 2.291 137 L HA -0.056 4.284 4.340 0.000 0.000 0.214 137 L C 2.010 178.898 176.870 0.031 0.000 1.120 137 L CA 0.791 55.667 54.840 0.059 0.000 0.799 137 L CB -0.506 41.578 42.059 0.041 0.000 0.925 137 L HN 0.187 nan 8.230 nan 0.000 0.446 138 A N 0.178 123.007 122.820 0.016 0.000 2.265 138 A HA 0.324 4.645 4.320 0.000 0.000 0.213 138 A C 1.353 178.943 177.584 0.010 0.000 1.255 138 A CA 0.428 52.466 52.037 0.003 0.000 0.862 138 A CB -0.685 18.305 19.000 -0.015 0.000 0.852 138 A HN 0.328 nan 8.150 nan 0.000 0.484 139 A N 0.000 122.834 122.820 0.024 0.000 2.254 139 A HA 0.000 4.320 4.320 0.000 0.000 0.244 139 A CA 0.000 52.052 52.037 0.024 0.000 0.836 139 A CB 0.000 19.017 19.000 0.028 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486