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 1eqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGRGKQGGKA RAKAKSRSSR AGLQFPVGRV HRLLRKGNYA ERVGAGAPVY DATA SEQUENCE LAAVLEYLTA EILELAGNAA RDNKKTRIIP RHLQLAIRND EELNKLLGKV DATA SEQUENCE TIAQGGVLPN IQAVLLPKKT DSHKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 G N 3.800 112.600 108.800 -0.000 0.000 2.516 2 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 2 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 2 G C 0.296 175.196 174.900 0.000 0.000 1.165 2 G CA 0.478 45.578 45.100 -0.000 0.000 1.013 2 G HN 1.055 nan 8.290 nan 0.000 0.590 3 R N 0.455 120.955 120.500 0.000 0.000 2.062 3 R HA 0.410 4.750 4.340 0.000 0.000 0.231 3 R C 2.009 178.309 176.300 0.000 0.000 1.136 3 R CA 3.249 59.349 56.100 0.000 0.000 0.948 3 R CB -0.664 29.636 30.300 0.000 0.000 0.845 3 R HN 2.228 nan 8.270 nan 0.000 0.430 4 G N -1.201 107.599 108.800 0.001 0.000 1.800 4 G HA2 -0.033 3.927 3.960 0.000 0.000 0.054 4 G HA3 -0.033 3.927 3.960 0.000 0.000 0.054 4 G C -1.387 173.513 174.900 0.001 0.000 0.844 4 G CA -0.089 45.011 45.100 0.001 0.000 1.105 4 G HN 0.377 nan 8.290 nan 0.000 0.327 5 K N -0.517 119.884 120.400 0.001 0.000 2.579 5 K HA 0.670 4.990 4.320 0.000 0.000 0.284 5 K C -0.936 175.665 176.600 0.001 0.000 0.990 5 K CA -0.864 55.424 56.287 0.001 0.000 0.880 5 K CB 1.912 34.413 32.500 0.001 0.000 1.488 5 K HN 0.250 nan 8.250 nan 0.000 0.425 6 Q N 1.102 120.903 119.800 0.001 0.000 2.945 6 Q HA 0.218 4.558 4.340 0.000 0.000 0.323 6 Q C 0.279 176.280 176.000 0.002 0.000 1.188 6 Q CA 0.397 56.200 55.803 0.001 0.000 0.929 6 Q CB -0.248 28.491 28.738 0.001 0.000 1.531 6 Q HN 0.762 nan 8.270 nan 0.000 0.444 7 G N -0.626 108.175 108.800 0.002 0.000 3.287 7 G HA2 0.329 4.289 3.960 0.000 0.000 0.172 7 G HA3 0.329 4.289 3.960 0.000 0.000 0.172 7 G C 0.591 175.492 174.900 0.002 0.000 1.922 7 G CA -0.017 45.084 45.100 0.002 0.000 0.952 7 G HN 0.691 nan 8.290 nan 0.000 0.520 8 G N -0.312 108.489 108.800 0.003 0.000 2.258 8 G HA2 -0.274 3.686 3.960 0.000 0.000 0.274 8 G HA3 -0.274 3.686 3.960 0.000 0.000 0.274 8 G C 0.967 175.869 174.900 0.003 0.000 1.021 8 G CA 1.124 46.226 45.100 0.003 0.000 0.798 8 G HN 0.548 nan 8.290 nan 0.000 0.507 9 K N -0.130 120.272 120.400 0.003 0.000 2.958 9 K HA 0.491 4.811 4.320 0.000 0.000 0.358 9 K C 0.849 177.451 176.600 0.003 0.000 0.994 9 K CA 0.834 57.123 56.287 0.003 0.000 1.119 9 K CB -0.402 32.100 32.500 0.003 0.000 0.961 9 K HN 1.437 nan 8.250 nan 0.000 0.529 10 A N 0.502 123.324 122.820 0.003 0.000 1.677 10 A HA 0.327 4.647 4.320 0.000 0.000 0.266 10 A C 0.281 177.867 177.584 0.004 0.000 1.270 10 A CA 0.059 52.098 52.037 0.004 0.000 0.989 10 A CB 0.095 19.097 19.000 0.003 0.000 1.101 10 A HN 0.783 nan 8.150 nan 0.000 0.456 11 R N -0.255 120.247 120.500 0.004 0.000 2.380 11 R HA 0.380 4.720 4.340 0.000 0.000 0.030 11 R C 0.635 176.938 176.300 0.004 0.000 0.818 11 R CA 0.610 56.712 56.100 0.004 0.000 3.287 11 R CB -0.312 29.990 30.300 0.003 0.000 0.949 11 R HN 1.589 nan 8.270 nan 0.000 0.552 12 A N 0.931 123.753 122.820 0.005 0.000 2.543 12 A HA 0.444 4.764 4.320 0.000 0.000 0.279 12 A C -0.238 177.350 177.584 0.006 0.000 0.917 12 A CA -0.356 51.684 52.037 0.005 0.000 1.036 12 A CB 0.549 19.552 19.000 0.005 0.000 1.227 12 A HN 0.106 nan 8.150 nan 0.000 0.503 13 K N 0.590 120.993 120.400 0.006 0.000 2.488 13 K HA 0.773 5.093 4.320 0.000 0.000 0.255 13 K C 0.798 177.403 176.600 0.008 0.000 1.036 13 K CA 0.152 56.443 56.287 0.006 0.000 0.990 13 K CB 0.304 32.807 32.500 0.006 0.000 1.304 13 K HN 0.382 nan 8.250 nan 0.000 0.505 14 A N 0.955 123.780 122.820 0.008 0.000 2.429 14 A HA 0.256 4.576 4.320 0.000 0.000 0.242 14 A C -0.665 176.926 177.584 0.011 0.000 1.088 14 A CA 0.440 52.483 52.037 0.010 0.000 0.784 14 A CB 0.070 19.076 19.000 0.010 0.000 1.038 14 A HN 0.390 nan 8.150 nan 0.000 0.501 15 K N 1.425 121.833 120.400 0.014 0.000 2.668 15 K HA 0.251 4.571 4.320 0.000 0.000 0.246 15 K C -0.207 176.405 176.600 0.019 0.000 0.976 15 K CA -0.162 56.134 56.287 0.015 0.000 0.902 15 K CB 1.585 34.093 32.500 0.014 0.000 1.172 15 K HN 0.965 nan 8.250 nan 0.000 0.452 16 S N 2.463 118.175 115.700 0.020 0.000 2.550 16 S HA -0.014 4.456 4.470 0.000 0.000 0.285 16 S C 1.151 175.769 174.600 0.030 0.000 1.326 16 S CA 0.238 58.453 58.200 0.025 0.000 1.037 16 S CB 0.723 63.938 63.200 0.024 0.000 0.838 16 S HN 0.570 nan 8.310 nan 0.000 0.519 17 R N 2.024 122.547 120.500 0.039 0.000 2.115 17 R HA -0.044 4.296 4.340 0.000 0.000 0.230 17 R C 2.533 178.857 176.300 0.040 0.000 1.111 17 R CA 1.372 57.497 56.100 0.042 0.000 0.976 17 R CB -0.745 29.590 30.300 0.058 0.000 0.870 17 R HN 0.733 nan 8.270 nan 0.000 0.445 18 S N 0.630 116.357 115.700 0.045 0.000 2.355 18 S HA -0.139 4.331 4.470 0.000 0.000 0.222 18 S C 1.998 176.620 174.600 0.037 0.000 1.031 18 S CA 1.447 59.676 58.200 0.049 0.000 0.993 18 S CB -0.206 63.028 63.200 0.057 0.000 0.859 18 S HN 0.303 nan 8.310 nan 0.000 0.453 19 S N 1.144 116.863 115.700 0.031 0.000 2.356 19 S HA -0.105 4.365 4.470 0.000 0.000 0.223 19 S C 1.983 176.594 174.600 0.019 0.000 1.032 19 S CA 1.242 59.457 58.200 0.024 0.000 1.005 19 S CB -0.225 62.988 63.200 0.020 0.000 0.867 19 S HN 0.380 nan 8.310 nan 0.000 0.449 20 R N 0.441 120.953 120.500 0.020 0.000 2.127 20 R HA 0.026 4.366 4.340 0.000 0.000 0.238 20 R C 1.898 178.204 176.300 0.011 0.000 1.134 20 R CA 1.423 57.532 56.100 0.015 0.000 0.975 20 R CB -0.371 29.941 30.300 0.018 0.000 0.865 20 R HN 0.433 nan 8.270 nan 0.000 0.447 21 A N -0.947 121.881 122.820 0.013 0.000 2.275 21 A HA 0.293 4.613 4.320 0.000 0.000 0.212 21 A C 1.071 178.654 177.584 -0.001 0.000 1.201 21 A CA 0.449 52.488 52.037 0.003 0.000 0.843 21 A CB -0.031 18.973 19.000 0.005 0.000 0.873 21 A HN 0.442 nan 8.150 nan 0.000 0.492 22 G N -0.628 108.176 108.800 0.008 0.000 2.198 22 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 22 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 22 G C -0.106 174.804 174.900 0.017 0.000 1.042 22 G CA 0.598 45.702 45.100 0.007 0.000 0.791 22 G HN 0.482 nan 8.290 nan 0.000 0.502 23 L N -1.135 120.109 121.223 0.035 0.000 2.319 23 L HA 0.520 4.860 4.340 0.000 0.000 0.267 23 L C 1.225 178.153 176.870 0.097 0.000 1.011 23 L CA -1.307 53.572 54.840 0.065 0.000 0.818 23 L CB 1.534 43.639 42.059 0.076 0.000 1.316 23 L HN -0.040 nan 8.230 nan 0.000 0.432 24 Q N 0.650 120.542 119.800 0.153 0.000 2.226 24 Q HA 0.185 4.525 4.340 0.000 0.000 0.199 24 Q C 0.114 176.237 176.000 0.205 0.000 0.945 24 Q CA 0.645 56.548 55.803 0.165 0.000 0.861 24 Q CB 0.142 29.000 28.738 0.200 0.000 0.953 24 Q HN 0.342 nan 8.270 nan 0.000 0.490 25 F N 3.258 123.217 119.950 0.016 0.000 2.545 25 F HA 0.081 4.608 4.527 0.000 0.000 0.348 25 F C -1.623 174.191 175.800 0.022 0.000 1.163 25 F CA -1.903 56.109 58.000 0.020 0.000 1.331 25 F CB -0.019 38.995 39.000 0.024 0.000 1.138 25 F HN -0.051 nan 8.300 nan 0.000 0.602 26 P HA 0.130 nan 4.420 nan 0.000 0.288 26 P C 0.433 177.789 177.300 0.092 0.000 1.363 26 P CA -0.026 63.107 63.100 0.055 0.000 0.837 26 P CB 1.129 32.825 31.700 -0.007 0.000 0.981 27 V N 4.214 124.185 119.914 0.094 0.000 2.343 27 V HA -0.173 3.947 4.120 0.000 0.000 0.247 27 V C 2.721 178.885 176.094 0.117 0.000 1.051 27 V CA 2.742 65.100 62.300 0.097 0.000 1.036 27 V CB -1.521 30.348 31.823 0.077 0.000 0.654 27 V HN 0.615 nan 8.190 nan 0.000 0.451 28 G N -0.410 108.451 108.800 0.101 0.000 2.432 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 28 G C 1.721 176.683 174.900 0.104 0.000 1.135 28 G CA 0.926 46.091 45.100 0.109 0.000 0.767 28 G HN 0.460 nan 8.290 nan 0.000 0.550 29 R N -0.292 120.256 120.500 0.080 0.000 2.073 29 R HA 0.070 4.410 4.340 0.000 0.000 0.229 29 R C 2.594 178.954 176.300 0.101 0.000 1.120 29 R CA 0.993 57.134 56.100 0.068 0.000 0.967 29 R CB -0.445 29.878 30.300 0.038 0.000 0.862 29 R HN 0.170 nan 8.270 nan 0.000 0.436 30 V N 0.618 120.602 119.914 0.117 0.000 2.343 30 V HA -0.267 3.853 4.120 0.000 0.000 0.247 30 V C 2.274 178.470 176.094 0.169 0.000 1.051 30 V CA 2.130 64.507 62.300 0.128 0.000 1.036 30 V CB -0.759 31.135 31.823 0.118 0.000 0.654 30 V HN 0.482 nan 8.190 nan 0.000 0.451 31 H N 0.505 119.610 119.070 0.059 0.000 2.321 31 H HA -0.120 4.436 4.556 0.000 0.000 0.300 31 H C 2.479 177.843 175.328 0.059 0.000 1.087 31 H CA 2.202 58.284 56.048 0.055 0.000 1.319 31 H CB -0.130 29.660 29.762 0.046 0.000 1.379 31 H HN 0.262 nan 8.280 nan 0.000 0.501 32 R N -0.111 120.473 120.500 0.140 0.000 2.081 32 R HA -0.068 4.272 4.340 0.000 0.000 0.235 32 R C 2.595 178.950 176.300 0.092 0.000 1.131 32 R CA 1.241 57.372 56.100 0.052 0.000 0.960 32 R CB -0.178 30.140 30.300 0.030 0.000 0.856 32 R HN 0.302 nan 8.270 nan 0.000 0.436 33 L N 0.581 121.875 121.223 0.118 0.000 2.141 33 L HA -0.175 4.165 4.340 0.000 0.000 0.209 33 L C 2.332 179.330 176.870 0.212 0.000 1.094 33 L CA 0.883 55.805 54.840 0.136 0.000 0.763 33 L CB -0.260 41.876 42.059 0.128 0.000 0.908 33 L HN 0.277 nan 8.230 nan 0.000 0.437 34 L N -0.639 120.722 121.223 0.230 0.000 2.072 34 L HA -0.153 4.187 4.340 0.000 0.000 0.205 34 L C 2.779 179.832 176.870 0.306 0.000 1.079 34 L CA 1.228 56.254 54.840 0.309 0.000 0.752 34 L CB -0.361 41.826 42.059 0.214 0.000 0.906 34 L HN 0.219 nan 8.230 nan 0.000 0.436 35 R N 0.451 121.070 120.500 0.198 0.000 2.148 35 R HA -0.162 4.178 4.340 0.000 0.000 0.223 35 R C 2.182 178.517 176.300 0.058 0.000 1.088 35 R CA 1.272 57.441 56.100 0.115 0.000 0.985 35 R CB -0.196 30.128 30.300 0.040 0.000 0.880 35 R HN 0.381 nan 8.270 nan 0.000 0.451 36 K N 0.251 120.683 120.400 0.053 0.000 2.314 36 K HA 0.028 4.348 4.320 0.000 0.000 0.198 36 K C 1.687 178.255 176.600 -0.052 0.000 1.045 36 K CA 1.154 57.443 56.287 0.004 0.000 0.988 36 K CB 0.207 32.715 32.500 0.012 0.000 0.783 36 K HN 0.108 nan 8.250 nan 0.000 0.484 37 G N 1.046 109.807 108.800 -0.065 0.000 2.848 37 G HA2 -0.108 3.852 3.960 0.000 0.000 0.208 37 G HA3 -0.108 3.852 3.960 0.000 0.000 0.208 37 G C -0.526 173.955 174.900 -0.699 0.000 1.152 37 G CA -0.052 44.831 45.100 -0.361 0.000 0.789 37 G HN 0.602 nan 8.290 nan 0.000 0.531 38 N N -1.529 116.966 118.700 -0.340 0.000 2.708 38 N HA -0.209 4.531 4.740 0.000 0.000 0.255 38 N C 0.085 175.409 175.510 -0.310 0.000 1.046 38 N CA 0.234 53.128 53.050 -0.259 0.000 0.715 38 N CB -0.858 37.491 38.487 -0.229 0.000 0.895 38 N HN 0.452 nan 8.380 nan 0.000 0.545 39 Y N -0.757 119.554 120.300 0.019 0.000 2.479 39 Y HA 0.526 5.076 4.550 0.000 0.000 0.283 39 Y C 1.252 177.159 175.900 0.012 0.000 1.109 39 Y CA 0.825 58.934 58.100 0.015 0.000 1.239 39 Y CB 0.664 39.135 38.460 0.018 0.000 1.108 39 Y HN 0.392 nan 8.280 nan 0.000 0.548 40 A N -0.924 121.990 122.820 0.155 0.000 2.601 40 A HA 0.496 4.816 4.320 0.000 0.000 0.291 40 A C 0.276 177.898 177.584 0.064 0.000 1.075 40 A CA -0.582 51.510 52.037 0.091 0.000 0.671 40 A CB 0.722 19.773 19.000 0.085 0.000 1.277 40 A HN -0.101 nan 8.150 nan 0.000 0.417 41 E N 0.327 120.553 120.200 0.043 0.000 2.085 41 E HA -0.096 4.254 4.350 0.000 0.000 0.194 41 E C 0.367 176.994 176.600 0.045 0.000 0.994 41 E CA 1.357 57.777 56.400 0.034 0.000 0.801 41 E CB -0.023 29.691 29.700 0.024 0.000 0.743 41 E HN 0.520 nan 8.360 nan 0.000 0.453 42 R N -0.632 119.899 120.500 0.052 0.000 2.750 42 R HA 0.540 4.880 4.340 0.000 0.000 0.281 42 R C -1.047 175.301 176.300 0.080 0.000 0.972 42 R CA -0.624 55.514 56.100 0.063 0.000 0.912 42 R CB 2.602 32.931 30.300 0.048 0.000 1.187 42 R HN -0.215 nan 8.270 nan 0.000 0.464 43 V N 1.876 121.861 119.914 0.117 0.000 2.376 43 V HA 0.376 4.496 4.120 0.000 0.000 0.287 43 V C 0.584 176.743 176.094 0.107 0.000 1.015 43 V CA -0.886 61.490 62.300 0.127 0.000 0.834 43 V CB 1.487 33.452 31.823 0.237 0.000 1.001 43 V HN 0.967 nan 8.190 nan 0.000 0.428 44 G N 2.941 111.754 108.800 0.022 0.000 2.614 44 G HA2 0.381 4.341 3.960 0.000 0.000 0.239 44 G HA3 0.381 4.341 3.960 0.000 0.000 0.239 44 G C 1.135 175.989 174.900 -0.076 0.000 1.240 44 G CA 0.232 45.332 45.100 -0.000 0.000 0.842 44 G HN 1.022 nan 8.290 nan 0.000 0.584 45 A N 1.161 123.963 122.820 -0.030 0.000 1.940 45 A HA 0.002 4.322 4.320 0.000 0.000 0.219 45 A C 2.556 180.079 177.584 -0.102 0.000 1.176 45 A CA 2.343 54.345 52.037 -0.059 0.000 0.631 45 A CB -0.745 18.268 19.000 0.021 0.000 0.814 45 A HN 1.071 nan 8.150 nan 0.000 0.446 46 G N -1.063 107.705 108.800 -0.054 0.000 2.511 46 G HA2 0.158 4.118 3.960 0.000 0.000 0.217 46 G HA3 0.158 4.118 3.960 0.000 0.000 0.217 46 G C 1.637 176.523 174.900 -0.023 0.000 1.133 46 G CA 1.147 46.237 45.100 -0.017 0.000 0.792 46 G HN 0.748 nan 8.290 nan 0.000 0.539 47 A N 2.243 125.010 122.820 -0.089 0.000 1.859 47 A HA -0.098 4.222 4.320 0.000 0.000 0.218 47 A C 1.048 178.595 177.584 -0.063 0.000 1.209 47 A CA 2.269 54.249 52.037 -0.094 0.000 0.639 47 A CB -1.359 17.569 19.000 -0.121 0.000 0.835 47 A HN 0.415 nan 8.150 nan 0.000 0.450 48 P HA -0.060 nan 4.420 nan 0.000 0.219 48 P C 1.591 178.899 177.300 0.013 0.000 1.150 48 P CA 1.454 64.517 63.100 -0.060 0.000 0.814 48 P CB -0.226 31.400 31.700 -0.123 0.000 0.787 49 V N -0.637 119.280 119.914 0.005 0.000 2.295 49 V HA -0.253 3.867 4.120 0.000 0.000 0.246 49 V C 2.632 178.765 176.094 0.065 0.000 1.049 49 V CA 1.833 64.153 62.300 0.033 0.000 1.024 49 V CB -1.594 30.242 31.823 0.021 0.000 0.648 49 V HN -0.029 nan 8.190 nan 0.000 0.447 50 Y N 0.058 120.331 120.300 -0.046 0.000 2.181 50 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 50 Y C 2.215 178.090 175.900 -0.042 0.000 1.146 50 Y CA 1.671 59.743 58.100 -0.046 0.000 1.164 50 Y CB -0.237 38.191 38.460 -0.054 0.000 0.982 50 Y HN 0.208 nan 8.280 nan 0.000 0.515 51 L N 0.232 121.587 121.223 0.220 0.000 2.056 51 L HA -0.025 4.315 4.340 0.000 0.000 0.207 51 L C 2.356 179.279 176.870 0.089 0.000 1.078 51 L CA 2.090 57.009 54.840 0.132 0.000 0.749 51 L CB -1.340 40.751 42.059 0.053 0.000 0.901 51 L HN 0.180 nan 8.230 nan 0.000 0.433 52 A N -0.489 122.385 122.820 0.089 0.000 1.972 52 A HA -0.082 4.238 4.320 0.000 0.000 0.219 52 A C 2.434 180.013 177.584 -0.009 0.000 1.169 52 A CA 1.680 53.780 52.037 0.105 0.000 0.635 52 A CB -1.031 18.057 19.000 0.146 0.000 0.810 52 A HN 0.574 nan 8.150 nan 0.000 0.446 53 A N -0.625 122.176 122.820 -0.033 0.000 1.898 53 A HA 0.041 4.361 4.320 0.000 0.000 0.216 53 A C 2.195 179.723 177.584 -0.093 0.000 1.181 53 A CA 1.675 53.651 52.037 -0.100 0.000 0.620 53 A CB -0.791 18.102 19.000 -0.179 0.000 0.819 53 A HN 0.371 nan 8.150 nan 0.000 0.442 54 V N 0.139 120.031 119.914 -0.037 0.000 2.427 54 V HA -0.215 3.905 4.120 0.000 0.000 0.248 54 V C 2.529 178.621 176.094 -0.004 0.000 1.051 54 V CA 1.810 64.135 62.300 0.042 0.000 1.048 54 V CB -0.734 31.151 31.823 0.103 0.000 0.666 54 V HN 0.548 nan 8.190 nan 0.000 0.456 55 L N -0.138 121.020 121.223 -0.108 0.000 2.072 55 L HA -0.158 4.182 4.340 0.000 0.000 0.205 55 L C 2.589 179.071 176.870 -0.647 0.000 1.079 55 L CA 1.931 56.639 54.840 -0.220 0.000 0.752 55 L CB -0.631 41.395 42.059 -0.055 0.000 0.906 55 L HN 0.399 nan 8.230 nan 0.000 0.436 56 E N -0.026 119.556 120.200 -1.031 0.000 2.085 56 E HA -0.307 4.043 4.350 0.000 0.000 0.194 56 E C 2.245 178.566 176.600 -0.465 0.000 0.994 56 E CA 1.591 57.235 56.400 -1.260 0.000 0.801 56 E CB -0.242 29.025 29.700 -0.722 0.000 0.743 56 E HN 0.446 nan 8.360 nan 0.000 0.453 57 Y N 1.254 121.351 120.300 -0.337 0.000 2.097 57 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 57 Y C 1.921 177.731 175.900 -0.149 0.000 1.152 57 Y CA 1.843 59.828 58.100 -0.191 0.000 1.136 57 Y CB -0.450 37.921 38.460 -0.147 0.000 0.975 57 Y HN 0.042 nan 8.280 nan 0.000 0.498 58 L N -0.179 120.805 121.223 -0.398 0.000 2.083 58 L HA -0.202 4.138 4.340 0.000 0.000 0.209 58 L C 2.739 179.430 176.870 -0.298 0.000 1.083 58 L CA 1.990 56.577 54.840 -0.422 0.000 0.752 58 L CB -1.027 40.933 42.059 -0.165 0.000 0.899 58 L HN 0.448 nan 8.230 nan 0.000 0.433 59 T N -1.851 112.569 114.554 -0.225 0.000 2.915 59 T HA -0.088 4.262 4.350 0.000 0.000 0.269 59 T C 1.879 176.511 174.700 -0.114 0.000 1.071 59 T CA 0.997 63.034 62.100 -0.106 0.000 1.132 59 T CB -0.060 68.829 68.868 0.036 0.000 0.878 59 T HN 0.306 nan 8.240 nan 0.000 0.479 60 A N 1.324 124.037 122.820 -0.179 0.000 1.877 60 A HA -0.021 4.299 4.320 0.000 0.000 0.216 60 A C 2.280 179.762 177.584 -0.169 0.000 1.186 60 A CA 2.007 53.962 52.037 -0.136 0.000 0.620 60 A CB -0.960 17.968 19.000 -0.121 0.000 0.822 60 A HN 0.591 nan 8.150 nan 0.000 0.443 61 E N 0.333 120.348 120.200 -0.309 0.000 2.038 61 E HA -0.151 4.199 4.350 0.000 0.000 0.195 61 E C 1.751 178.258 176.600 -0.156 0.000 1.000 61 E CA 1.637 57.869 56.400 -0.280 0.000 0.803 61 E CB -0.388 29.039 29.700 -0.456 0.000 0.750 61 E HN 0.619 nan 8.360 nan 0.000 0.448 62 I N 0.141 120.627 120.570 -0.140 0.000 2.226 62 I HA -0.262 3.908 4.170 0.000 0.000 0.245 62 I C 2.282 178.374 176.117 -0.042 0.000 1.100 62 I CA 0.853 62.109 61.300 -0.073 0.000 1.374 62 I CB -0.242 37.725 38.000 -0.054 0.000 1.057 62 I HN 0.162 nan 8.210 nan 0.000 0.413 63 L N 0.320 121.520 121.223 -0.039 0.000 2.131 63 L HA -0.212 4.128 4.340 0.000 0.000 0.210 63 L C 2.579 179.437 176.870 -0.021 0.000 1.092 63 L CA 1.124 55.955 54.840 -0.015 0.000 0.759 63 L CB -0.529 41.530 42.059 -0.001 0.000 0.903 63 L HN 0.257 nan 8.230 nan 0.000 0.435 64 E N 1.038 121.216 120.200 -0.037 0.000 2.031 64 E HA -0.212 4.138 4.350 0.000 0.000 0.193 64 E C 2.156 178.738 176.600 -0.030 0.000 0.994 64 E CA 1.574 57.954 56.400 -0.033 0.000 0.800 64 E CB -0.312 29.363 29.700 -0.041 0.000 0.752 64 E HN 0.369 nan 8.360 nan 0.000 0.447 65 L N -0.096 121.108 121.223 -0.032 0.000 2.056 65 L HA -0.081 4.259 4.340 0.000 0.000 0.207 65 L C 2.575 179.437 176.870 -0.014 0.000 1.078 65 L CA 1.077 55.903 54.840 -0.023 0.000 0.749 65 L CB -0.613 41.433 42.059 -0.023 0.000 0.901 65 L HN 0.254 nan 8.230 nan 0.000 0.433 66 A N 0.373 123.191 122.820 -0.003 0.000 1.902 66 A HA -0.114 4.206 4.320 0.000 0.000 0.217 66 A C 2.414 179.987 177.584 -0.018 0.000 1.181 66 A CA 1.651 53.701 52.037 0.023 0.000 0.623 66 A CB -1.294 17.734 19.000 0.047 0.000 0.818 66 A HN 0.430 nan 8.150 nan 0.000 0.443 67 G N 0.228 109.012 108.800 -0.026 0.000 2.469 67 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 67 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 67 G C 1.370 176.220 174.900 -0.083 0.000 1.150 67 G CA 1.208 46.277 45.100 -0.052 0.000 0.763 67 G HN 0.544 nan 8.290 nan 0.000 0.561 68 N N 1.241 119.904 118.700 -0.061 0.000 2.166 68 N HA -0.045 4.695 4.740 0.000 0.000 0.186 68 N C 2.404 177.861 175.510 -0.088 0.000 1.019 68 N CA 1.229 54.241 53.050 -0.063 0.000 0.856 68 N CB -0.501 37.963 38.487 -0.039 0.000 0.993 68 N HN 0.337 nan 8.380 nan 0.000 0.426 69 A N 0.814 123.580 122.820 -0.091 0.000 1.969 69 A HA 0.136 4.456 4.320 0.000 0.000 0.218 69 A C 2.342 179.762 177.584 -0.274 0.000 1.169 69 A CA 1.548 53.530 52.037 -0.093 0.000 0.635 69 A CB -0.619 18.382 19.000 0.003 0.000 0.810 69 A HN 0.294 nan 8.150 nan 0.000 0.445 70 A N -0.071 122.457 122.820 -0.486 0.000 1.877 70 A HA -0.181 4.139 4.320 0.000 0.000 0.216 70 A C 2.264 179.647 177.584 -0.335 0.000 1.186 70 A CA 1.702 53.263 52.037 -0.794 0.000 0.620 70 A CB -0.540 18.134 19.000 -0.545 0.000 0.822 70 A HN 0.521 nan 8.150 nan 0.000 0.443 71 R N -0.377 120.006 120.500 -0.194 0.000 2.091 71 R HA -0.169 4.171 4.340 0.000 0.000 0.238 71 R C 1.186 177.435 176.300 -0.084 0.000 1.136 71 R CA 1.805 57.840 56.100 -0.108 0.000 0.959 71 R CB -0.374 29.882 30.300 -0.073 0.000 0.856 71 R HN 0.466 nan 8.270 nan 0.000 0.437 72 D N -0.004 120.346 120.400 -0.084 0.000 2.263 72 D HA -0.113 4.527 4.640 0.000 0.000 0.208 72 D C 0.819 177.098 176.300 -0.035 0.000 0.971 72 D CA 0.891 54.862 54.000 -0.047 0.000 0.867 72 D CB -0.197 40.583 40.800 -0.033 0.000 0.929 72 D HN 0.314 nan 8.370 nan 0.000 0.492 73 N N 0.760 119.428 118.700 -0.053 0.000 2.268 73 N HA -0.023 4.717 4.740 0.000 0.000 0.204 73 N C -0.287 175.219 175.510 -0.006 0.000 1.124 73 N CA 0.047 53.094 53.050 -0.004 0.000 0.838 73 N CB 0.553 39.076 38.487 0.060 0.000 0.994 73 N HN 0.006 nan 8.380 nan 0.000 0.489 74 K N 0.594 120.976 120.400 -0.030 0.000 3.125 74 K HA -0.140 4.180 4.320 0.000 0.000 0.268 74 K C -0.619 175.973 176.600 -0.015 0.000 1.078 74 K CA 0.882 57.157 56.287 -0.020 0.000 0.775 74 K CB -1.470 31.027 32.500 -0.004 0.000 1.253 74 K HN 0.276 nan 8.250 nan 0.000 0.486 75 K N -0.629 119.747 120.400 -0.040 0.000 2.340 75 K HA 0.382 4.702 4.320 0.000 0.000 0.244 75 K C 0.992 177.569 176.600 -0.038 0.000 0.973 75 K CA -0.683 55.596 56.287 -0.013 0.000 0.828 75 K CB 1.673 34.203 32.500 0.049 0.000 1.226 75 K HN -0.144 nan 8.250 nan 0.000 0.437 76 T N 0.309 114.861 114.554 -0.004 0.000 3.040 76 T HA 0.051 4.401 4.350 0.000 0.000 0.252 76 T C 0.460 175.164 174.700 0.007 0.000 1.064 76 T CA 0.557 62.653 62.100 -0.007 0.000 1.110 76 T CB 0.221 69.091 68.868 0.003 0.000 0.921 76 T HN 0.286 nan 8.240 nan 0.000 0.480 77 R N 1.596 122.121 120.500 0.042 0.000 2.295 77 R HA 0.440 4.780 4.340 0.000 0.000 0.324 77 R C -0.815 175.579 176.300 0.158 0.000 0.968 77 R CA -0.501 55.642 56.100 0.071 0.000 0.837 77 R CB 0.443 30.780 30.300 0.062 0.000 1.133 77 R HN 0.236 nan 8.270 nan 0.000 0.450 78 I N 7.158 127.816 120.570 0.147 0.000 2.668 78 I HA 0.014 4.184 4.170 0.000 0.000 0.285 78 I C 0.722 176.959 176.117 0.200 0.000 1.168 78 I CA 0.380 61.851 61.300 0.285 0.000 1.424 78 I CB 0.241 38.326 38.000 0.142 0.000 1.377 78 I HN 0.555 nan 8.210 nan 0.000 0.560 79 I N 4.509 125.156 120.570 0.128 0.000 3.133 79 I HA 0.483 4.653 4.170 0.000 0.000 0.311 79 I C -2.204 173.818 176.117 -0.157 0.000 1.072 79 I CA -2.403 58.832 61.300 -0.109 0.000 1.015 79 I CB 1.059 38.936 38.000 -0.205 0.000 1.233 79 I HN 0.200 nan 8.210 nan 0.000 0.473 80 P HA -0.201 nan 4.420 nan 0.000 0.217 80 P C 1.441 178.679 177.300 -0.103 0.000 1.151 80 P CA 1.427 64.479 63.100 -0.079 0.000 0.849 80 P CB -0.035 31.630 31.700 -0.058 0.000 0.787 81 R N -0.351 120.034 120.500 -0.192 0.000 2.103 81 R HA -0.197 4.143 4.340 0.000 0.000 0.242 81 R C 2.083 178.328 176.300 -0.092 0.000 1.142 81 R CA 1.967 57.967 56.100 -0.167 0.000 0.960 81 R CB -1.588 28.567 30.300 -0.241 0.000 0.858 81 R HN 0.364 nan 8.270 nan 0.000 0.439 82 H N -0.548 118.521 119.070 -0.002 0.000 2.353 82 H HA -0.034 4.522 4.556 0.000 0.000 0.300 82 H C 1.995 177.320 175.328 -0.005 0.000 1.090 82 H CA 1.434 57.480 56.048 -0.003 0.000 1.327 82 H CB -0.055 29.706 29.762 -0.003 0.000 1.383 82 H HN 0.110 nan 8.280 nan 0.000 0.508 83 L N 0.442 121.719 121.223 0.089 0.000 2.046 83 L HA -0.223 4.117 4.340 0.000 0.000 0.208 83 L C 2.685 179.572 176.870 0.028 0.000 1.077 83 L CA 0.928 55.796 54.840 0.047 0.000 0.747 83 L CB -0.336 41.738 42.059 0.025 0.000 0.896 83 L HN 0.359 nan 8.230 nan 0.000 0.432 84 Q N 0.255 120.064 119.800 0.016 0.000 2.020 84 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 84 Q C 2.392 178.404 176.000 0.019 0.000 0.982 84 Q CA 1.708 57.517 55.803 0.010 0.000 0.838 84 Q CB -0.433 28.305 28.738 -0.000 0.000 0.899 84 Q HN 0.507 nan 8.270 nan 0.000 0.423 85 L N -0.020 121.223 121.223 0.033 0.000 2.081 85 L HA -0.222 4.118 4.340 0.000 0.000 0.212 85 L C 2.438 179.324 176.870 0.028 0.000 1.080 85 L CA 1.333 56.195 54.840 0.036 0.000 0.754 85 L CB -0.658 41.437 42.059 0.060 0.000 0.893 85 L HN 0.126 nan 8.230 nan 0.000 0.433 86 A N 0.009 122.847 122.820 0.032 0.000 1.929 86 A HA -0.081 4.239 4.320 0.000 0.000 0.216 86 A C 2.222 179.809 177.584 0.006 0.000 1.176 86 A CA 1.182 53.228 52.037 0.016 0.000 0.628 86 A CB -0.478 18.531 19.000 0.015 0.000 0.816 86 A HN 0.337 nan 8.150 nan 0.000 0.444 87 I N -0.852 119.722 120.570 0.007 0.000 2.233 87 I HA -0.183 3.987 4.170 0.000 0.000 0.243 87 I C 2.462 178.581 176.117 0.002 0.000 1.093 87 I CA 0.843 62.144 61.300 0.001 0.000 1.380 87 I CB -0.227 37.774 38.000 0.001 0.000 1.067 87 I HN 0.157 nan 8.210 nan 0.000 0.413 88 R N 0.752 121.255 120.500 0.006 0.000 2.148 88 R HA -0.014 4.326 4.340 0.000 0.000 0.223 88 R C 1.506 177.809 176.300 0.005 0.000 1.088 88 R CA 0.730 56.833 56.100 0.005 0.000 0.985 88 R CB -1.002 29.301 30.300 0.006 0.000 0.880 88 R HN 0.416 nan 8.270 nan 0.000 0.451 89 N N 1.143 119.846 118.700 0.006 0.000 2.467 89 N HA -0.078 4.662 4.740 0.000 0.000 0.184 89 N C -0.480 175.031 175.510 0.002 0.000 1.106 89 N CA 0.431 53.484 53.050 0.004 0.000 0.892 89 N CB 0.100 38.591 38.487 0.006 0.000 0.969 89 N HN 0.230 nan 8.380 nan 0.000 0.454 90 D N 0.299 120.699 120.400 0.000 0.000 2.392 90 D HA 0.128 4.768 4.640 0.000 0.000 0.228 90 D C 0.827 177.127 176.300 0.001 0.000 1.074 90 D CA -0.331 53.668 54.000 -0.001 0.000 0.838 90 D CB 1.211 42.007 40.800 -0.007 0.000 1.067 90 D HN -0.037 nan 8.370 nan 0.000 0.511 91 E N 2.386 122.587 120.200 0.003 0.000 2.086 91 E HA -0.278 4.072 4.350 0.000 0.000 0.200 91 E C 1.093 177.696 176.600 0.005 0.000 1.012 91 E CA 1.336 57.739 56.400 0.004 0.000 0.812 91 E CB 0.172 29.875 29.700 0.005 0.000 0.743 91 E HN 0.667 nan 8.360 nan 0.000 0.453 92 E N 0.647 120.851 120.200 0.007 0.000 2.047 92 E HA -0.121 4.229 4.350 0.000 0.000 0.191 92 E C 2.306 178.909 176.600 0.006 0.000 0.987 92 E CA 0.618 57.024 56.400 0.010 0.000 0.799 92 E CB -0.061 29.650 29.700 0.018 0.000 0.752 92 E HN 0.197 nan 8.360 nan 0.000 0.449 93 L N 1.169 122.391 121.223 -0.002 0.000 2.083 93 L HA -0.199 4.141 4.340 0.000 0.000 0.209 93 L C 2.384 179.253 176.870 -0.002 0.000 1.083 93 L CA 0.998 55.834 54.840 -0.008 0.000 0.752 93 L CB -0.371 41.678 42.059 -0.018 0.000 0.899 93 L HN 0.167 nan 8.230 nan 0.000 0.433 94 N N 0.521 119.221 118.700 0.000 0.000 2.120 94 N HA -0.256 4.484 4.740 0.000 0.000 0.188 94 N C 1.832 177.345 175.510 0.004 0.000 1.024 94 N CA 1.487 54.538 53.050 0.002 0.000 0.852 94 N CB -0.035 38.454 38.487 0.003 0.000 1.003 94 N HN 0.159 nan 8.380 nan 0.000 0.424 95 K N -0.279 120.124 120.400 0.005 0.000 2.103 95 K HA -0.094 4.226 4.320 0.000 0.000 0.204 95 K C 1.918 178.522 176.600 0.008 0.000 1.052 95 K CA 0.817 57.108 56.287 0.007 0.000 0.945 95 K CB -0.209 32.296 32.500 0.008 0.000 0.722 95 K HN 0.237 nan 8.250 nan 0.000 0.443 96 L N 1.166 122.394 121.223 0.008 0.000 2.093 96 L HA -0.051 4.289 4.340 0.000 0.000 0.208 96 L C 1.213 178.087 176.870 0.008 0.000 1.085 96 L CA 1.604 56.449 54.840 0.009 0.000 0.755 96 L CB 0.029 42.093 42.059 0.009 0.000 0.904 96 L HN 0.154 nan 8.230 nan 0.000 0.435 97 L N -0.594 120.633 121.223 0.006 0.000 3.062 97 L HA 0.316 4.656 4.340 0.000 0.000 0.255 97 L C 1.871 178.745 176.870 0.006 0.000 1.274 97 L CA 0.220 55.064 54.840 0.006 0.000 1.047 97 L CB -0.342 41.719 42.059 0.004 0.000 1.402 97 L HN 0.236 nan 8.230 nan 0.000 0.550 98 G N 0.282 109.086 108.800 0.006 0.000 2.470 98 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 98 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 98 G C 1.264 176.168 174.900 0.006 0.000 1.121 98 G CA 0.425 45.528 45.100 0.006 0.000 0.766 98 G HN 0.325 nan 8.290 nan 0.000 0.553 99 K N -0.115 120.289 120.400 0.007 0.000 2.699 99 K HA 0.409 4.729 4.320 0.000 0.000 0.210 99 K C -0.853 175.752 176.600 0.008 0.000 1.076 99 K CA -0.251 56.040 56.287 0.007 0.000 1.109 99 K CB 1.489 33.994 32.500 0.008 0.000 0.862 99 K HN 0.063 nan 8.250 nan 0.000 0.470 100 V N 0.739 120.658 119.914 0.007 0.000 2.680 100 V HA 0.318 4.438 4.120 0.000 0.000 0.309 100 V C -0.184 175.913 176.094 0.005 0.000 1.052 100 V CA -0.741 61.563 62.300 0.007 0.000 0.908 100 V CB 2.016 33.844 31.823 0.008 0.000 1.001 100 V HN 0.248 nan 8.190 nan 0.000 0.431 101 T N 4.548 119.105 114.554 0.005 0.000 2.824 101 T HA 0.592 4.942 4.350 0.000 0.000 0.282 101 T C -0.832 173.869 174.700 0.002 0.000 0.993 101 T CA -0.621 61.481 62.100 0.002 0.000 0.967 101 T CB 0.897 69.765 68.868 0.001 0.000 0.960 101 T HN 0.287 nan 8.240 nan 0.000 0.441 102 I N 4.374 124.943 120.570 -0.001 0.000 2.301 102 I HA 0.391 4.561 4.170 0.000 0.000 0.292 102 I C 1.259 177.372 176.117 -0.007 0.000 1.046 102 I CA -0.880 60.418 61.300 -0.003 0.000 1.282 102 I CB -0.072 37.926 38.000 -0.005 0.000 1.409 102 I HN 0.929 nan 8.210 nan 0.000 0.484 103 A N 6.579 129.395 122.820 -0.007 0.000 2.540 103 A HA 0.100 4.420 4.320 0.000 0.000 0.239 103 A C 1.013 178.587 177.584 -0.017 0.000 1.061 103 A CA 0.116 52.147 52.037 -0.009 0.000 0.758 103 A CB 0.101 19.097 19.000 -0.007 0.000 0.991 103 A HN 0.777 nan 8.150 nan 0.000 0.502 104 Q N -0.041 119.748 119.800 -0.019 0.000 2.481 104 Q HA -0.208 4.132 4.340 0.000 0.000 0.258 104 Q C 1.026 177.004 176.000 -0.037 0.000 0.961 104 Q CA 1.462 57.248 55.803 -0.028 0.000 1.121 104 Q CB -2.042 26.677 28.738 -0.032 0.000 1.503 104 Q HN 1.259 nan 8.270 nan 0.000 0.544 105 G N -0.935 107.848 108.800 -0.028 0.000 2.719 105 G HA2 0.369 4.329 3.960 0.000 0.000 0.211 105 G HA3 0.369 4.329 3.960 0.000 0.000 0.211 105 G C 0.897 175.783 174.900 -0.023 0.000 1.140 105 G CA 0.990 46.072 45.100 -0.030 0.000 0.790 105 G HN 0.893 nan 8.290 nan 0.000 0.529 106 G N -0.802 107.987 108.800 -0.018 0.000 2.641 106 G HA2 0.075 4.035 3.960 0.000 0.000 0.254 106 G HA3 0.075 4.035 3.960 0.000 0.000 0.254 106 G C 0.164 175.060 174.900 -0.007 0.000 1.315 106 G CA 0.789 45.882 45.100 -0.012 0.000 0.907 106 G HN 1.508 nan 8.290 nan 0.000 0.572 107 V N -2.753 117.158 119.914 -0.004 0.000 3.164 107 V HA 0.862 4.982 4.120 0.000 0.000 0.313 107 V C 0.716 176.811 176.094 0.002 0.000 1.188 107 V CA -1.275 61.025 62.300 -0.000 0.000 1.058 107 V CB 1.646 33.469 31.823 0.000 0.000 1.110 107 V HN 1.047 nan 8.190 nan 0.000 0.453 108 L N 1.319 122.544 121.223 0.004 0.000 2.371 108 L HA 0.471 4.811 4.340 0.000 0.000 0.272 108 L C -2.166 174.707 176.870 0.005 0.000 1.124 108 L CA -1.446 53.398 54.840 0.006 0.000 0.816 108 L CB 0.969 43.032 42.059 0.006 0.000 1.129 108 L HN 0.519 nan 8.230 nan 0.000 0.448 109 P HA 0.110 nan 4.420 nan 0.000 0.266 109 P C -1.113 176.189 177.300 0.005 0.000 1.215 109 P CA 0.208 63.312 63.100 0.006 0.000 0.763 109 P CB 0.351 32.055 31.700 0.007 0.000 0.806 110 N N 3.348 122.050 118.700 0.004 0.000 2.777 110 N HA 0.240 4.980 4.740 0.000 0.000 0.260 110 N C -1.871 173.641 175.510 0.002 0.000 1.113 110 N CA -0.311 52.741 53.050 0.003 0.000 0.996 110 N CB 0.625 39.114 38.487 0.003 0.000 1.584 110 N HN 0.094 nan 8.380 nan 0.000 0.573 111 I N 2.277 122.849 120.570 0.002 0.000 2.389 111 I HA 0.326 4.496 4.170 0.000 0.000 0.288 111 I C 0.057 176.175 176.117 0.001 0.000 0.999 111 I CA -0.982 60.319 61.300 0.002 0.000 1.129 111 I CB 1.764 39.765 38.000 0.002 0.000 1.288 111 I HN 0.334 nan 8.210 nan 0.000 0.444 112 Q N 3.785 123.585 119.800 0.001 0.000 2.286 112 Q HA 0.063 4.403 4.340 0.000 0.000 0.290 112 Q C 1.129 177.129 176.000 0.000 0.000 1.049 112 Q CA 0.091 55.894 55.803 0.001 0.000 0.923 112 Q CB 1.142 29.881 28.738 0.000 0.000 1.183 112 Q HN 0.886 nan 8.270 nan 0.000 0.383 113 A N 3.584 126.404 122.820 -0.000 0.000 1.917 113 A HA -0.203 4.117 4.320 0.000 0.000 0.219 113 A C 1.884 179.467 177.584 -0.001 0.000 1.182 113 A CA 2.131 54.168 52.037 -0.000 0.000 0.633 113 A CB -0.885 18.115 19.000 -0.001 0.000 0.819 113 A HN 0.694 nan 8.150 nan 0.000 0.448 114 V N -1.805 118.108 119.914 -0.001 0.000 2.688 114 V HA -0.175 3.945 4.120 0.000 0.000 0.256 114 V C 2.019 178.113 176.094 -0.001 0.000 1.084 114 V CA 2.031 64.330 62.300 -0.002 0.000 1.103 114 V CB -0.864 30.957 31.823 -0.003 0.000 0.688 114 V HN 0.483 nan 8.190 nan 0.000 0.480 115 L N -0.405 120.818 121.223 0.000 0.000 2.240 115 L HA 0.183 4.523 4.340 0.000 0.000 0.211 115 L C 1.342 178.213 176.870 0.002 0.000 1.106 115 L CA 0.336 55.176 54.840 0.001 0.000 0.793 115 L CB -0.323 41.737 42.059 0.001 0.000 0.927 115 L HN 0.291 nan 8.230 nan 0.000 0.446 116 L N 1.550 122.774 121.223 0.002 0.000 2.483 116 L HA 0.084 4.424 4.340 0.000 0.000 0.276 116 L C -1.623 175.249 176.870 0.003 0.000 1.213 116 L CA -1.528 53.314 54.840 0.002 0.000 0.843 116 L CB -0.304 41.756 42.059 0.002 0.000 1.107 116 L HN -0.052 nan 8.230 nan 0.000 0.487 117 P HA 0.064 nan 4.420 nan 0.000 0.268 117 P C -1.324 175.980 177.300 0.006 0.000 1.204 117 P CA -0.194 62.909 63.100 0.005 0.000 0.768 117 P CB 0.413 32.116 31.700 0.005 0.000 0.842 118 K N 2.580 122.985 120.400 0.008 0.000 2.285 118 K HA 0.180 4.500 4.320 0.000 0.000 0.286 118 K C 0.182 176.790 176.600 0.012 0.000 1.072 118 K CA -0.798 55.495 56.287 0.009 0.000 0.913 118 K CB 0.295 32.801 32.500 0.011 0.000 1.067 118 K HN 0.140 nan 8.250 nan 0.000 0.479 119 K N 3.041 123.448 120.400 0.012 0.000 2.010 119 K HA -0.197 4.123 4.320 0.000 0.000 0.237 119 K C 0.922 177.531 176.600 0.016 0.000 1.338 119 K CA 0.939 57.234 56.287 0.013 0.000 1.419 119 K CB -1.557 30.950 32.500 0.013 0.000 0.779 119 K HN 0.889 nan 8.250 nan 0.000 0.455 120 T N 1.775 116.337 114.554 0.014 0.000 12.930 120 T HA -0.468 3.882 4.350 0.000 0.000 0.400 120 T C 0.208 174.920 174.700 0.020 0.000 1.463 120 T CA 2.701 64.809 62.100 0.014 0.000 2.252 120 T CB -1.489 67.386 68.868 0.011 0.000 2.673 120 T HN 1.026 nan 8.240 nan 0.000 0.523 121 D N 0.377 120.789 120.400 0.020 0.000 4.752 121 D HA -0.071 4.569 4.640 0.000 0.000 0.311 121 D C 0.303 176.620 176.300 0.029 0.000 2.493 121 D CA 1.468 55.484 54.000 0.026 0.000 1.048 121 D CB -1.119 39.708 40.800 0.044 0.000 1.165 121 D HN 0.868 nan 8.370 nan 0.000 1.327 122 S N -2.693 113.025 115.700 0.031 0.000 3.617 122 S HA 0.528 4.998 4.470 0.000 0.000 0.220 122 S C 0.481 175.148 174.600 0.112 0.000 1.040 122 S CA 0.957 59.176 58.200 0.031 0.000 1.454 122 S CB 0.194 63.382 63.200 -0.019 0.000 1.045 122 S HN 0.862 nan 8.310 nan 0.000 0.658 123 H N 0.257 119.327 119.070 0.000 0.000 4.642 123 H HA -0.128 4.428 4.556 0.000 0.000 0.072 123 H C 1.145 176.473 175.328 0.001 0.000 0.606 123 H CA 2.392 58.440 56.048 0.000 0.000 1.026 123 H CB -1.362 28.401 29.762 0.001 0.000 0.752 123 H HN 0.533 nan 8.280 nan 0.000 0.823 124 K N 1.250 121.740 120.400 0.151 0.000 2.344 124 K HA 0.639 4.959 4.320 0.000 0.000 0.200 124 K C 0.610 177.236 176.600 0.044 0.000 1.132 124 K CA 0.753 57.073 56.287 0.054 0.000 0.935 124 K CB 1.602 34.102 32.500 -0.000 0.000 1.089 124 K HN 0.401 nan 8.250 nan 0.000 0.496 125 A N 0.000 122.849 122.820 0.049 0.000 2.254 125 A HA 0.000 4.320 4.320 0.000 0.000 0.244 125 A CA 0.000 52.056 52.037 0.033 0.000 0.836 125 A CB 0.000 19.012 19.000 0.020 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486