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 3n8k_1_S DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 I N 2.973 123.543 120.570 -0.001 0.000 2.342 4 I HA 0.681 4.851 4.170 -0.000 0.000 0.291 4 I C -0.000 176.115 176.117 -0.002 0.000 1.010 4 I CA -1.147 60.149 61.300 -0.006 0.000 1.308 4 I CB 1.629 39.624 38.000 -0.010 0.000 1.400 4 I HN 0.499 nan 8.210 nan 0.000 0.488 5 V N 6.395 126.305 119.914 -0.007 0.000 2.448 5 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 5 V C -0.096 175.987 176.094 -0.018 0.000 1.025 5 V CA -0.875 61.425 62.300 0.000 0.000 0.859 5 V CB 1.558 33.389 31.823 0.013 0.000 0.988 5 V HN 0.631 nan 8.190 nan 0.000 0.431 6 N N 3.575 122.266 118.700 -0.016 0.000 2.414 6 N HA 0.334 5.074 4.740 -0.000 0.000 0.256 6 N C -0.681 174.814 175.510 -0.025 0.000 1.029 6 N CA -0.168 52.855 53.050 -0.044 0.000 0.948 6 N CB 2.130 40.594 38.487 -0.038 0.000 1.102 6 N HN 0.395 nan 8.380 nan 0.000 0.496 7 V N 4.532 124.416 119.914 -0.049 0.000 2.350 7 V HA 0.421 4.541 4.120 -0.000 0.000 0.276 7 V C 0.396 176.470 176.094 -0.033 0.000 1.028 7 V CA -0.542 61.755 62.300 -0.005 0.000 0.860 7 V CB 0.636 32.449 31.823 -0.016 0.000 0.990 7 V HN 0.470 nan 8.190 nan 0.000 0.453 8 I N 5.217 125.811 120.570 0.039 0.000 2.382 8 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 8 I C -0.363 175.839 176.117 0.141 0.000 1.002 8 I CA -0.383 60.956 61.300 0.065 0.000 1.135 8 I CB 1.636 39.709 38.000 0.121 0.000 1.288 8 I HN 0.497 nan 8.210 nan 0.000 0.448 9 N N 4.334 123.130 118.700 0.159 0.000 2.399 9 N HA 0.484 5.224 4.740 -0.000 0.000 0.295 9 N C 0.100 175.698 175.510 0.147 0.000 1.048 9 N CA -0.221 52.934 53.050 0.175 0.000 0.886 9 N CB 2.385 40.996 38.487 0.207 0.000 1.185 9 N HN 0.746 nan 8.380 nan 0.000 0.487 10 G N 1.238 110.104 108.800 0.111 0.000 2.543 10 G HA2 0.386 4.346 3.960 -0.000 0.000 0.267 10 G HA3 0.386 4.346 3.960 -0.000 0.000 0.267 10 G C -2.568 172.352 174.900 0.033 0.000 1.406 10 G CA -1.163 43.981 45.100 0.074 0.000 1.048 10 G HN 0.283 nan 8.290 nan 0.000 0.548 11 P HA 0.015 nan 4.420 nan 0.000 0.264 11 P C -0.014 177.273 177.300 -0.022 0.000 1.179 11 P CA 0.500 63.596 63.100 -0.006 0.000 0.763 11 P CB 0.305 32.005 31.700 -0.000 0.000 0.806 12 N N 0.327 119.002 118.700 -0.040 0.000 2.900 12 N HA -0.194 4.546 4.740 -0.000 0.000 0.240 12 N C 0.619 176.070 175.510 -0.099 0.000 0.953 12 N CA 0.883 53.895 53.050 -0.063 0.000 0.950 12 N CB -1.665 36.786 38.487 -0.059 0.000 1.102 12 N HN 0.376 nan 8.380 nan 0.000 0.593 13 L N 0.231 121.406 121.223 -0.080 0.000 2.492 13 L HA 0.116 4.456 4.340 -0.000 0.000 0.223 13 L C 2.354 179.173 176.870 -0.086 0.000 1.132 13 L CA 1.073 55.878 54.840 -0.058 0.000 0.850 13 L CB -0.078 41.998 42.059 0.029 0.000 0.966 13 L HN 0.282 nan 8.230 nan 0.000 0.454 14 G N -0.522 108.170 108.800 -0.181 0.000 2.598 14 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 14 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 14 G C 1.561 176.409 174.900 -0.086 0.000 1.131 14 G CA -0.016 44.938 45.100 -0.243 0.000 0.785 14 G HN 0.146 nan 8.290 nan 0.000 0.539 15 R N -0.204 120.261 120.500 -0.059 0.000 2.310 15 R HA 0.237 4.577 4.340 -0.000 0.000 0.202 15 R C 0.668 176.967 176.300 -0.003 0.000 0.933 15 R CA -0.386 55.698 56.100 -0.027 0.000 1.054 15 R CB -0.437 29.843 30.300 -0.033 0.000 0.985 15 R HN 0.319 nan 8.270 nan 0.000 0.489 16 L N 0.306 121.535 121.223 0.010 0.000 2.559 16 L HA -0.099 4.241 4.340 -0.000 0.000 0.282 16 L C 1.565 178.469 176.870 0.055 0.000 1.232 16 L CA 1.296 56.161 54.840 0.042 0.000 0.885 16 L CB 0.250 42.353 42.059 0.074 0.000 1.131 16 L HN 0.469 nan 8.230 nan 0.000 0.498 17 G N 2.572 111.412 108.800 0.068 0.000 3.178 17 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.200 17 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.200 17 G C 1.013 175.949 174.900 0.061 0.000 1.831 17 G CA 0.130 45.265 45.100 0.059 0.000 1.470 17 G HN 0.655 nan 8.290 nan 0.000 0.591 18 R N 1.711 122.242 120.500 0.051 0.000 2.246 18 R HA 0.211 4.551 4.340 -0.000 0.000 0.199 18 R C 0.971 177.310 176.300 0.065 0.000 0.984 18 R CA 0.302 56.432 56.100 0.050 0.000 1.015 18 R CB -0.102 30.220 30.300 0.036 0.000 0.930 18 R HN 0.394 nan 8.270 nan 0.000 0.475 19 R N 3.039 123.584 120.500 0.075 0.000 2.296 19 R HA 0.015 4.355 4.340 -0.000 0.000 0.323 19 R C -0.623 175.796 176.300 0.199 0.000 1.067 19 R CA 0.214 56.374 56.100 0.100 0.000 0.946 19 R CB 0.126 30.450 30.300 0.040 0.000 0.991 19 R HN 0.290 nan 8.270 nan 0.000 0.448 20 E N 3.927 124.238 120.200 0.184 0.000 2.024 20 E HA -0.206 4.144 4.350 -0.000 0.000 0.163 20 E C -1.840 174.854 176.600 0.157 0.000 1.490 20 E CA -0.239 56.266 56.400 0.176 0.000 0.586 20 E CB -0.276 29.556 29.700 0.220 0.000 1.041 20 E HN 0.531 nan 8.360 nan 0.000 0.296 21 P HA -0.227 nan 4.420 nan 0.000 0.218 21 P C 1.266 178.592 177.300 0.043 0.000 1.148 21 P CA 1.705 64.856 63.100 0.085 0.000 0.822 21 P CB 0.183 31.918 31.700 0.059 0.000 0.784 22 A N -1.082 121.745 122.820 0.011 0.000 2.067 22 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 22 A C 2.112 179.649 177.584 -0.078 0.000 1.158 22 A CA 1.465 53.488 52.037 -0.024 0.000 0.661 22 A CB -1.245 17.741 19.000 -0.024 0.000 0.801 22 A HN 0.082 nan 8.150 nan 0.000 0.452 23 V N -2.702 117.126 119.914 -0.143 0.000 2.581 23 V HA -0.039 4.081 4.120 -0.000 0.000 0.240 23 V C 1.696 177.541 176.094 -0.414 0.000 1.054 23 V CA 1.107 63.182 62.300 -0.375 0.000 1.076 23 V CB -0.708 30.723 31.823 -0.654 0.000 0.748 23 V HN 0.641 nan 8.190 nan 0.000 0.474 24 Y N 0.448 120.771 120.300 0.038 0.000 2.481 24 Y HA 0.583 5.133 4.550 -0.000 0.000 0.247 24 Y C 1.321 177.253 175.900 0.054 0.000 1.151 24 Y CA 0.350 58.483 58.100 0.055 0.000 1.238 24 Y CB 0.601 39.102 38.460 0.067 0.000 1.179 24 Y HN 0.346 nan 8.280 nan 0.000 0.524 25 G N 0.260 109.144 108.800 0.140 0.000 2.795 25 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.664 25 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.664 25 G C 0.723 175.683 174.900 0.101 0.000 1.381 25 G CA -0.425 44.735 45.100 0.101 0.000 0.853 25 G HN 0.463 nan 8.290 nan 0.000 0.545 26 G N -0.975 107.867 108.800 0.070 0.000 3.088 26 G HA2 0.441 4.401 3.960 -0.000 0.000 0.217 26 G HA3 0.441 4.401 3.960 -0.000 0.000 0.217 26 G C 0.711 175.641 174.900 0.050 0.000 1.159 26 G CA 1.211 46.346 45.100 0.058 0.000 0.760 26 G HN 1.068 nan 8.290 nan 0.000 0.550 27 T N 2.094 116.680 114.554 0.054 0.000 2.814 27 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 27 T C 0.884 175.607 174.700 0.037 0.000 0.956 27 T CA -0.046 62.076 62.100 0.036 0.000 1.123 27 T CB 1.202 70.088 68.868 0.030 0.000 0.902 27 T HN 0.300 nan 8.240 nan 0.000 0.528 28 T N 0.292 114.861 114.554 0.025 0.000 2.816 28 T HA 0.148 4.498 4.350 -0.000 0.000 0.282 28 T C 1.284 176.000 174.700 0.026 0.000 0.993 28 T CA -0.672 61.451 62.100 0.037 0.000 0.994 28 T CB 0.735 69.623 68.868 0.034 0.000 1.025 28 T HN 0.681 nan 8.240 nan 0.000 0.529 29 H N 0.372 119.421 119.070 -0.036 0.000 2.387 29 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 29 H C 1.228 176.514 175.328 -0.069 0.000 1.090 29 H CA 2.085 58.095 56.048 -0.064 0.000 1.332 29 H CB -0.092 29.637 29.762 -0.055 0.000 1.386 29 H HN 0.685 nan 8.280 nan 0.000 0.516 30 D N 0.568 120.988 120.400 0.033 0.000 2.123 30 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 30 D C 2.147 178.402 176.300 -0.075 0.000 0.992 30 D CA 1.076 55.067 54.000 -0.016 0.000 0.833 30 D CB -0.195 40.614 40.800 0.016 0.000 0.954 30 D HN 0.574 nan 8.370 nan 0.000 0.455 31 E N -0.310 119.852 120.200 -0.063 0.000 2.150 31 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 31 E C 1.976 178.507 176.600 -0.114 0.000 0.985 31 E CA 0.153 56.513 56.400 -0.067 0.000 0.814 31 E CB 0.005 29.683 29.700 -0.035 0.000 0.752 31 E HN 0.118 nan 8.360 nan 0.000 0.466 32 L N 0.551 121.664 121.223 -0.182 0.000 2.056 32 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 32 L C 2.122 178.798 176.870 -0.324 0.000 1.078 32 L CA 1.330 56.005 54.840 -0.275 0.000 0.749 32 L CB -0.295 41.527 42.059 -0.395 0.000 0.901 32 L HN -0.063 nan 8.230 nan 0.000 0.433 33 V N 0.284 119.982 119.914 -0.360 0.000 2.287 33 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 33 V C 2.828 178.820 176.094 -0.169 0.000 1.053 33 V CA 1.765 63.895 62.300 -0.283 0.000 1.027 33 V CB -1.452 30.234 31.823 -0.228 0.000 0.646 33 V HN 0.620 nan 8.190 nan 0.000 0.447 34 A N -0.463 122.280 122.820 -0.128 0.000 1.902 34 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 34 A C 2.226 179.765 177.584 -0.074 0.000 1.181 34 A CA 1.784 53.771 52.037 -0.083 0.000 0.623 34 A CB -0.543 18.421 19.000 -0.061 0.000 0.818 34 A HN 0.497 nan 8.150 nan 0.000 0.443 35 L N -0.668 120.506 121.223 -0.083 0.000 2.046 35 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 35 L C 2.483 179.319 176.870 -0.057 0.000 1.077 35 L CA 1.234 56.038 54.840 -0.060 0.000 0.747 35 L CB -0.436 41.590 42.059 -0.055 0.000 0.896 35 L HN 0.392 nan 8.230 nan 0.000 0.432 36 I N -0.484 120.031 120.570 -0.092 0.000 2.202 36 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 36 I C 2.428 178.512 176.117 -0.055 0.000 1.091 36 I CA 1.320 62.575 61.300 -0.075 0.000 1.368 36 I CB -0.272 37.650 38.000 -0.130 0.000 1.058 36 I HN 0.251 nan 8.210 nan 0.000 0.410 37 E N 0.336 120.494 120.200 -0.069 0.000 2.118 37 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 37 E C 2.296 178.874 176.600 -0.035 0.000 0.992 37 E CA 0.853 57.222 56.400 -0.052 0.000 0.804 37 E CB -0.104 29.560 29.700 -0.059 0.000 0.741 37 E HN 0.326 nan 8.360 nan 0.000 0.458 38 R N 0.987 121.467 120.500 -0.034 0.000 2.062 38 R HA -0.194 4.146 4.340 -0.000 0.000 0.231 38 R C 2.248 178.540 176.300 -0.014 0.000 1.136 38 R CA 1.736 57.822 56.100 -0.022 0.000 0.948 38 R CB -0.085 30.202 30.300 -0.022 0.000 0.845 38 R HN 0.019 nan 8.270 nan 0.000 0.430 39 E N 0.245 120.439 120.200 -0.011 0.000 2.077 39 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 39 E C 1.684 178.285 176.600 0.002 0.000 0.989 39 E CA 1.719 58.120 56.400 0.001 0.000 0.800 39 E CB -0.199 29.506 29.700 0.010 0.000 0.746 39 E HN 0.429 nan 8.360 nan 0.000 0.452 40 A N 0.735 123.553 122.820 -0.003 0.000 1.902 40 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 40 A C 2.440 180.021 177.584 -0.005 0.000 1.181 40 A CA 2.063 54.099 52.037 -0.002 0.000 0.623 40 A CB -1.036 17.959 19.000 -0.010 0.000 0.818 40 A HN 0.405 nan 8.150 nan 0.000 0.443 41 A N -0.317 122.497 122.820 -0.010 0.000 1.972 41 A HA -0.146 4.175 4.320 -0.000 0.000 0.219 41 A C 1.895 179.476 177.584 -0.006 0.000 1.169 41 A CA 1.510 53.542 52.037 -0.009 0.000 0.635 41 A CB -0.447 18.545 19.000 -0.013 0.000 0.810 41 A HN 0.643 nan 8.150 nan 0.000 0.446 42 E N -0.373 119.824 120.200 -0.004 0.000 2.208 42 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 42 E C 1.442 178.042 176.600 0.001 0.000 0.988 42 E CA 0.792 57.191 56.400 -0.001 0.000 0.828 42 E CB -0.162 29.539 29.700 0.001 0.000 0.763 42 E HN 0.637 nan 8.360 nan 0.000 0.478 43 L N -0.545 120.680 121.223 0.003 0.000 2.567 43 L HA 0.171 4.511 4.340 -0.000 0.000 0.225 43 L C 1.258 178.129 176.870 0.000 0.000 1.119 43 L CA 0.329 55.172 54.840 0.004 0.000 0.871 43 L CB 0.252 42.317 42.059 0.011 0.000 1.036 43 L HN 0.213 nan 8.230 nan 0.000 0.459 44 G N 0.629 109.428 108.800 -0.002 0.000 2.132 44 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.228 44 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.228 44 G C -0.111 174.787 174.900 -0.004 0.000 1.000 44 G CA -0.144 44.954 45.100 -0.004 0.000 0.693 44 G HN 0.207 nan 8.290 nan 0.000 0.515 45 L N -0.782 120.439 121.223 -0.003 0.000 2.319 45 L HA 0.696 5.036 4.340 -0.000 0.000 0.267 45 L C 0.401 177.266 176.870 -0.008 0.000 1.011 45 L CA -1.154 53.684 54.840 -0.003 0.000 0.818 45 L CB 2.003 44.063 42.059 0.003 0.000 1.316 45 L HN 0.059 nan 8.230 nan 0.000 0.432 46 K N 1.479 121.873 120.400 -0.011 0.000 2.265 46 K HA 0.701 5.021 4.320 -0.000 0.000 0.267 46 K C -1.072 175.514 176.600 -0.024 0.000 0.994 46 K CA -0.464 55.812 56.287 -0.018 0.000 0.860 46 K CB 1.622 34.111 32.500 -0.019 0.000 1.099 46 K HN 0.712 nan 8.250 nan 0.000 0.448 47 A N 3.896 126.696 122.820 -0.033 0.000 2.276 47 A HA 0.424 4.744 4.320 -0.000 0.000 0.316 47 A C -0.796 176.747 177.584 -0.068 0.000 1.229 47 A CA -0.690 51.320 52.037 -0.045 0.000 0.851 47 A CB 1.085 20.059 19.000 -0.044 0.000 1.165 47 A HN 0.473 nan 8.150 nan 0.000 0.513 48 V N 4.305 124.168 119.914 -0.085 0.000 2.318 48 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 48 V C -0.206 175.789 176.094 -0.166 0.000 1.030 48 V CA -0.372 61.853 62.300 -0.126 0.000 0.844 48 V CB 1.010 32.751 31.823 -0.138 0.000 1.015 48 V HN 0.600 nan 8.190 nan 0.000 0.460 49 V N 6.605 126.419 119.914 -0.167 0.000 2.350 49 V HA 0.574 4.694 4.120 -0.000 0.000 0.276 49 V C 0.206 176.180 176.094 -0.199 0.000 1.028 49 V CA -0.568 61.627 62.300 -0.176 0.000 0.860 49 V CB 1.111 32.824 31.823 -0.183 0.000 0.990 49 V HN 0.820 nan 8.190 nan 0.000 0.453 50 R N 3.109 123.445 120.500 -0.274 0.000 2.795 50 R HA 0.648 4.988 4.340 -0.000 0.000 0.275 50 R C -1.198 175.009 176.300 -0.154 0.000 0.981 50 R CA -0.797 55.057 56.100 -0.409 0.000 0.917 50 R CB 2.473 32.035 30.300 -1.231 0.000 1.202 50 R HN 0.612 nan 8.270 nan 0.000 0.469 51 Q N 1.352 121.164 119.800 0.019 0.000 2.331 51 Q HA 0.488 4.828 4.340 -0.000 0.000 0.272 51 Q C -1.752 174.421 176.000 0.288 0.000 1.062 51 Q CA -0.275 55.596 55.803 0.112 0.000 0.806 51 Q CB 2.624 31.194 28.738 -0.281 0.000 1.312 51 Q HN 0.603 nan 8.270 nan 0.000 0.431 52 S N 2.142 117.990 115.700 0.247 0.000 2.533 52 S HA 0.350 4.820 4.470 -0.000 0.000 0.271 52 S C -0.741 173.866 174.600 0.012 0.000 1.143 52 S CA -0.453 57.805 58.200 0.096 0.000 0.891 52 S CB 1.056 64.224 63.200 -0.054 0.000 1.105 52 S HN 0.577 nan 8.310 nan 0.000 0.468 53 D N 1.691 122.076 120.400 -0.026 0.000 2.349 53 D HA 0.121 4.761 4.640 -0.000 0.000 0.215 53 D C 0.379 176.648 176.300 -0.052 0.000 1.016 53 D CA 0.554 54.534 54.000 -0.033 0.000 0.870 53 D CB 0.406 41.186 40.800 -0.033 0.000 0.917 53 D HN 0.325 nan 8.370 nan 0.000 0.524 54 S N 0.494 116.143 115.700 -0.085 0.000 2.422 54 S HA 0.077 4.547 4.470 -0.000 0.000 0.298 54 S C 1.125 175.642 174.600 -0.139 0.000 1.118 54 S CA -0.624 57.508 58.200 -0.113 0.000 1.083 54 S CB 1.523 64.639 63.200 -0.141 0.000 0.971 54 S HN 0.051 nan 8.310 nan 0.000 0.478 55 E N 4.585 124.722 120.200 -0.104 0.000 2.097 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 55 E C 1.981 178.491 176.600 -0.149 0.000 1.000 55 E CA 1.497 57.834 56.400 -0.105 0.000 0.804 55 E CB -0.271 29.384 29.700 -0.075 0.000 0.740 55 E HN 0.879 nan 8.360 nan 0.000 0.454 56 A N 0.688 123.418 122.820 -0.149 0.000 1.908 56 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 56 A C 2.125 179.550 177.584 -0.265 0.000 1.181 56 A CA 1.912 53.850 52.037 -0.164 0.000 0.627 56 A CB -0.686 18.239 19.000 -0.124 0.000 0.818 56 A HN 0.326 nan 8.150 nan 0.000 0.445 57 Q N -0.003 119.584 119.800 -0.355 0.000 2.084 57 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 57 Q C 1.835 177.337 176.000 -0.829 0.000 0.978 57 Q CA 1.711 57.127 55.803 -0.645 0.000 0.844 57 Q CB -0.523 27.787 28.738 -0.714 0.000 0.898 57 Q HN 0.671 nan 8.270 nan 0.000 0.426 58 L N -0.428 120.502 121.223 -0.489 0.000 2.046 58 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 58 L C 2.313 179.068 176.870 -0.191 0.000 1.077 58 L CA 0.906 55.616 54.840 -0.216 0.000 0.747 58 L CB -0.545 41.476 42.059 -0.063 0.000 0.896 58 L HN 0.258 nan 8.230 nan 0.000 0.432 59 L N -0.331 120.722 121.223 -0.283 0.000 2.046 59 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 59 L C 2.304 178.739 176.870 -0.725 0.000 1.077 59 L CA 1.369 55.939 54.840 -0.451 0.000 0.747 59 L CB -0.616 41.233 42.059 -0.351 0.000 0.896 59 L HN 0.286 nan 8.230 nan 0.000 0.432 60 D N -0.539 119.597 120.400 -0.441 0.000 2.117 60 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 60 D C 2.018 178.290 176.300 -0.046 0.000 0.987 60 D CA 1.260 55.123 54.000 -0.228 0.000 0.829 60 D CB -0.020 40.648 40.800 -0.220 0.000 0.961 60 D HN 0.201 nan 8.370 nan 0.000 0.460 61 W N 0.624 121.868 121.300 -0.094 0.000 2.358 61 W HA 0.017 4.677 4.660 -0.000 0.000 0.303 61 W C 2.359 178.853 176.519 -0.043 0.000 1.208 61 W CA 0.249 57.566 57.345 -0.046 0.000 1.274 61 W CB -1.049 28.389 29.460 -0.036 0.000 1.138 61 W HN 0.120 nan 8.180 nan 0.000 0.515 62 I N -0.890 119.752 120.570 0.120 0.000 2.315 62 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 62 I C 2.218 178.400 176.117 0.108 0.000 1.117 62 I CA 1.432 62.770 61.300 0.064 0.000 1.404 62 I CB -0.723 37.276 38.000 -0.003 0.000 1.071 62 I HN 0.029 nan 8.210 nan 0.000 0.419 63 H N 0.255 119.371 119.070 0.077 0.000 2.321 63 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 63 H C 2.310 177.676 175.328 0.063 0.000 1.087 63 H CA 1.186 57.267 56.048 0.054 0.000 1.319 63 H CB -0.031 29.751 29.762 0.033 0.000 1.379 63 H HN 0.398 nan 8.280 nan 0.000 0.501 64 Q N 0.316 120.243 119.800 0.212 0.000 2.124 64 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 64 Q C 2.620 178.688 176.000 0.113 0.000 0.977 64 Q CA 1.031 56.925 55.803 0.151 0.000 0.850 64 Q CB -0.014 28.825 28.738 0.167 0.000 0.901 64 Q HN 0.478 nan 8.270 nan 0.000 0.429 65 A N 0.868 123.755 122.820 0.113 0.000 1.969 65 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 65 A C 2.238 179.867 177.584 0.075 0.000 1.169 65 A CA 1.396 53.480 52.037 0.080 0.000 0.635 65 A CB -0.588 18.456 19.000 0.074 0.000 0.810 65 A HN 0.386 nan 8.150 nan 0.000 0.445 66 A N -0.030 122.846 122.820 0.093 0.000 1.898 66 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 66 A C 1.771 179.392 177.584 0.062 0.000 1.181 66 A CA 1.722 53.807 52.037 0.080 0.000 0.620 66 A CB -0.441 18.618 19.000 0.100 0.000 0.819 66 A HN 0.426 nan 8.150 nan 0.000 0.442 67 D N 0.026 120.465 120.400 0.066 0.000 2.144 67 D HA 0.012 4.652 4.640 -0.000 0.000 0.200 67 D C 1.888 178.213 176.300 0.041 0.000 0.978 67 D CA 1.463 55.492 54.000 0.048 0.000 0.833 67 D CB -0.229 40.601 40.800 0.050 0.000 0.961 67 D HN 0.417 nan 8.370 nan 0.000 0.470 68 A N 0.092 122.939 122.820 0.046 0.000 2.251 68 A HA 0.468 4.788 4.320 -0.000 0.000 0.209 68 A C 1.203 178.806 177.584 0.032 0.000 1.187 68 A CA 0.850 52.909 52.037 0.036 0.000 0.823 68 A CB -0.169 18.853 19.000 0.036 0.000 0.846 68 A HN 0.173 nan 8.150 nan 0.000 0.486 69 A N -0.082 122.760 122.820 0.036 0.000 2.640 69 A HA -0.194 4.126 4.320 -0.000 0.000 0.300 69 A C -0.031 177.572 177.584 0.032 0.000 1.499 69 A CA 1.367 53.424 52.037 0.034 0.000 0.759 69 A CB -2.160 16.857 19.000 0.028 0.000 1.048 69 A HN 0.675 nan 8.150 nan 0.000 0.450 70 E N -0.171 120.050 120.200 0.035 0.000 2.191 70 E HA 0.509 4.859 4.350 -0.000 0.000 0.274 70 E C -2.552 174.069 176.600 0.035 0.000 0.948 70 E CA -2.389 54.029 56.400 0.030 0.000 0.802 70 E CB 1.084 30.798 29.700 0.023 0.000 1.137 70 E HN 0.312 nan 8.360 nan 0.000 0.397 71 P HA 0.003 nan 4.420 nan 0.000 0.269 71 P C -1.027 176.296 177.300 0.038 0.000 1.209 71 P CA -0.084 63.042 63.100 0.043 0.000 0.776 71 P CB 0.558 32.287 31.700 0.049 0.000 0.876 72 V N 4.265 124.203 119.914 0.041 0.000 2.483 72 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 72 V C 0.110 176.222 176.094 0.031 0.000 1.027 72 V CA -0.443 61.878 62.300 0.036 0.000 0.855 72 V CB 1.528 33.375 31.823 0.041 0.000 0.995 72 V HN 0.363 nan 8.190 nan 0.000 0.424 73 I N 5.995 126.587 120.570 0.037 0.000 2.312 73 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 73 I C -0.715 175.431 176.117 0.049 0.000 1.008 73 I CA -0.453 60.868 61.300 0.035 0.000 1.226 73 I CB 1.415 39.463 38.000 0.080 0.000 1.371 73 I HN 0.389 nan 8.210 nan 0.000 0.468 74 L N 7.672 128.894 121.223 -0.001 0.000 2.376 74 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 74 L C -0.820 176.016 176.870 -0.058 0.000 0.987 74 L CA -0.149 54.698 54.840 0.011 0.000 0.828 74 L CB 1.462 43.529 42.059 0.013 0.000 1.249 74 L HN 0.445 nan 8.230 nan 0.000 0.409 75 N N 3.786 122.500 118.700 0.024 0.000 2.626 75 N HA 0.430 5.170 4.740 -0.000 0.000 0.242 75 N C 0.314 175.867 175.510 0.072 0.000 1.005 75 N CA 0.226 53.271 53.050 -0.009 0.000 0.905 75 N CB 1.767 40.310 38.487 0.094 0.000 1.128 75 N HN 0.766 nan 8.380 nan 0.000 0.512 76 A N 2.160 125.015 122.820 0.058 0.000 2.235 76 A HA 0.369 4.689 4.320 -0.000 0.000 0.208 76 A C 1.417 179.036 177.584 0.059 0.000 1.172 76 A CA 0.758 52.831 52.037 0.060 0.000 0.786 76 A CB -0.833 18.189 19.000 0.038 0.000 0.804 76 A HN 0.896 nan 8.150 nan 0.000 0.479 77 G N -0.722 108.137 108.800 0.099 0.000 2.591 77 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.298 77 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.298 77 G C 1.384 176.300 174.900 0.028 0.000 1.195 77 G CA 0.444 45.592 45.100 0.081 0.000 0.989 77 G HN 1.283 nan 8.290 nan 0.000 0.551 78 G N -0.226 108.611 108.800 0.062 0.000 2.448 78 G HA2 0.119 4.079 3.960 -0.000 0.000 0.219 78 G HA3 0.119 4.079 3.960 -0.000 0.000 0.219 78 G C 1.892 176.819 174.900 0.045 0.000 1.127 78 G CA 1.319 46.488 45.100 0.116 0.000 0.766 78 G HN 0.760 nan 8.290 nan 0.000 0.552 79 L N 0.723 121.950 121.223 0.006 0.000 2.362 79 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 79 L C 2.993 179.857 176.870 -0.010 0.000 1.134 79 L CA 0.968 55.812 54.840 0.007 0.000 0.807 79 L CB -0.664 41.396 42.059 0.002 0.000 0.927 79 L HN 0.146 nan 8.230 nan 0.000 0.447 80 T N -1.442 113.037 114.554 -0.124 0.000 2.737 80 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 80 T C 1.533 176.182 174.700 -0.085 0.000 1.040 80 T CA 1.418 63.415 62.100 -0.172 0.000 1.142 80 T CB -0.287 68.359 68.868 -0.369 0.000 0.861 80 T HN 0.443 nan 8.240 nan 0.000 0.456 81 H N 0.047 119.243 119.070 0.211 0.000 2.575 81 H HA 0.242 4.798 4.556 0.000 0.000 0.267 81 H C 2.236 177.777 175.328 0.356 0.000 0.966 81 H CA 1.376 57.564 56.048 0.233 0.000 1.165 81 H CB 0.068 29.954 29.762 0.207 0.000 1.433 81 H HN 0.577 nan 8.280 nan 0.000 0.544 82 T N -3.642 111.142 114.554 0.384 0.000 3.010 82 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 82 T C 1.027 175.727 174.700 0.002 0.000 0.963 82 T CA -0.164 62.098 62.100 0.270 0.000 0.952 82 T CB -0.047 68.900 68.868 0.131 0.000 1.182 82 T HN 0.036 nan 8.240 nan 0.000 0.495 83 S N 1.475 117.147 115.700 -0.046 0.000 2.400 83 S HA 0.435 4.905 4.470 -0.000 0.000 0.295 83 S C 1.143 175.530 174.600 -0.355 0.000 1.113 83 S CA -0.582 57.516 58.200 -0.169 0.000 1.064 83 S CB 0.557 63.714 63.200 -0.071 0.000 0.990 83 S HN 0.265 nan 8.310 nan 0.000 0.502 84 V N 5.861 125.494 119.914 -0.468 0.000 2.591 84 V HA -0.058 4.062 4.120 -0.000 0.000 0.249 84 V C 2.625 178.614 176.094 -0.175 0.000 1.053 84 V CA 1.875 63.927 62.300 -0.412 0.000 1.068 84 V CB -1.093 30.511 31.823 -0.366 0.000 0.689 84 V HN 0.925 nan 8.190 nan 0.000 0.462 85 A N -0.110 122.632 122.820 -0.131 0.000 1.940 85 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 85 A C 2.152 179.710 177.584 -0.043 0.000 1.176 85 A CA 2.003 54.001 52.037 -0.065 0.000 0.631 85 A CB -0.504 18.462 19.000 -0.056 0.000 0.814 85 A HN 0.436 nan 8.150 nan 0.000 0.446 86 L N -0.368 120.822 121.223 -0.055 0.000 2.109 86 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 86 L C 2.493 179.360 176.870 -0.004 0.000 1.086 86 L CA 2.067 56.889 54.840 -0.031 0.000 0.760 86 L CB -0.552 41.492 42.059 -0.024 0.000 0.910 86 L HN 0.495 nan 8.230 nan 0.000 0.437 87 R N -0.536 119.960 120.500 -0.007 0.000 2.083 87 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 87 R C 1.832 178.150 176.300 0.030 0.000 1.137 87 R CA 2.011 58.128 56.100 0.029 0.000 0.951 87 R CB -0.360 29.965 30.300 0.043 0.000 0.851 87 R HN 0.360 nan 8.270 nan 0.000 0.434 88 D N 0.273 120.681 120.400 0.014 0.000 2.117 88 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 88 D C 1.743 178.078 176.300 0.058 0.000 0.987 88 D CA 1.547 55.565 54.000 0.030 0.000 0.829 88 D CB -0.277 40.533 40.800 0.017 0.000 0.961 88 D HN 0.420 nan 8.370 nan 0.000 0.460 89 A N 0.242 123.103 122.820 0.069 0.000 1.902 89 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 89 A C 2.468 180.108 177.584 0.093 0.000 1.181 89 A CA 1.274 53.381 52.037 0.117 0.000 0.623 89 A CB -0.889 18.137 19.000 0.044 0.000 0.818 89 A HN 0.361 nan 8.150 nan 0.000 0.443 90 C N -0.852 118.483 119.300 0.058 0.000 2.432 90 C HA 0.172 4.632 4.460 -0.000 0.000 0.282 90 C C 3.099 178.122 174.990 0.056 0.000 1.388 90 C CA 0.407 59.458 59.018 0.055 0.000 1.777 90 C CB -1.367 26.400 27.740 0.045 0.000 1.882 90 C HN 0.685 nan 8.230 nan 0.000 0.520 91 A N 0.278 123.131 122.820 0.055 0.000 2.119 91 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 91 A C 2.047 179.660 177.584 0.048 0.000 1.153 91 A CA 1.082 53.148 52.037 0.049 0.000 0.692 91 A CB -0.419 18.608 19.000 0.045 0.000 0.799 91 A HN 0.696 nan 8.150 nan 0.000 0.458 92 E N -0.287 119.949 120.200 0.059 0.000 2.208 92 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 92 E C -0.224 176.408 176.600 0.053 0.000 0.988 92 E CA -0.078 56.355 56.400 0.056 0.000 0.828 92 E CB -0.166 29.577 29.700 0.072 0.000 0.763 92 E HN 0.595 nan 8.360 nan 0.000 0.478 93 L N 1.925 123.183 121.223 0.058 0.000 2.534 93 L HA -0.030 4.310 4.340 -0.000 0.000 0.271 93 L C 1.613 178.511 176.870 0.045 0.000 1.178 93 L CA -0.258 54.615 54.840 0.054 0.000 0.907 93 L CB 0.661 42.753 42.059 0.054 0.000 1.164 93 L HN 0.073 nan 8.230 nan 0.000 0.482 94 S N 1.700 117.426 115.700 0.043 0.000 2.458 94 S HA 0.145 4.615 4.470 -0.000 0.000 0.223 94 S C 0.931 175.555 174.600 0.041 0.000 1.019 94 S CA 0.094 58.317 58.200 0.038 0.000 0.937 94 S CB 0.206 63.426 63.200 0.033 0.000 0.788 94 S HN 0.651 nan 8.310 nan 0.000 0.511 95 A N 2.810 125.656 122.820 0.043 0.000 2.332 95 A HA 0.650 4.970 4.320 -0.000 0.000 0.258 95 A C -2.555 175.061 177.584 0.053 0.000 1.087 95 A CA -1.632 50.433 52.037 0.046 0.000 0.802 95 A CB -0.566 18.460 19.000 0.043 0.000 1.042 95 A HN 0.294 nan 8.150 nan 0.000 0.489 96 P HA 0.261 nan 4.420 nan 0.000 0.266 96 P C -0.906 176.429 177.300 0.059 0.000 1.195 96 P CA 0.086 63.233 63.100 0.079 0.000 0.768 96 P CB 0.351 32.133 31.700 0.138 0.000 0.838 97 L N 4.693 125.939 121.223 0.038 0.000 2.325 97 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 97 L C -1.178 175.681 176.870 -0.018 0.000 1.004 97 L CA -0.339 54.511 54.840 0.018 0.000 0.823 97 L CB 0.933 43.004 42.059 0.020 0.000 1.236 97 L HN 0.250 nan 8.230 nan 0.000 0.415 98 I N 4.737 125.286 120.570 -0.035 0.000 2.418 98 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 98 I C -0.542 175.506 176.117 -0.114 0.000 1.008 98 I CA -0.306 60.937 61.300 -0.095 0.000 1.104 98 I CB 1.754 39.680 38.000 -0.125 0.000 1.264 98 I HN 0.815 nan 8.210 nan 0.000 0.438 99 E N 6.521 126.638 120.200 -0.138 0.000 2.289 99 E HA 0.445 4.795 4.350 -0.000 0.000 0.278 99 E C -1.577 174.839 176.600 -0.307 0.000 1.032 99 E CA -0.405 55.873 56.400 -0.203 0.000 0.854 99 E CB 1.330 30.943 29.700 -0.144 0.000 1.046 99 E HN 0.426 nan 8.360 nan 0.000 0.409 100 V N 5.525 125.165 119.914 -0.457 0.000 2.588 100 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 100 V C -0.786 174.905 176.094 -0.673 0.000 1.042 100 V CA -0.811 61.180 62.300 -0.515 0.000 0.877 100 V CB 1.840 33.278 31.823 -0.642 0.000 0.996 100 V HN 0.698 nan 8.190 nan 0.000 0.425 101 H N 4.360 123.341 119.070 -0.149 0.000 2.667 101 H HA 0.509 5.065 4.556 0.000 0.000 0.353 101 H C 0.693 176.001 175.328 -0.032 0.000 1.072 101 H CA -0.564 55.449 56.048 -0.058 0.000 1.214 101 H CB 2.464 32.220 29.762 -0.011 0.000 1.600 101 H HN 0.478 nan 8.280 nan 0.000 0.527 102 I N 1.072 121.753 120.570 0.186 0.000 2.163 102 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 102 I C 1.299 177.502 176.117 0.143 0.000 1.081 102 I CA 1.006 62.417 61.300 0.185 0.000 1.353 102 I CB -0.013 38.177 38.000 0.317 0.000 1.054 102 I HN 0.414 nan 8.210 nan 0.000 0.407 103 S N 1.127 116.919 115.700 0.152 0.000 2.617 103 S HA 0.123 4.593 4.470 -0.000 0.000 0.269 103 S C 0.160 174.757 174.600 -0.005 0.000 1.292 103 S CA -0.736 57.462 58.200 -0.003 0.000 1.010 103 S CB 0.971 64.074 63.200 -0.162 0.000 0.944 103 S HN 0.224 nan 8.310 nan 0.000 0.536 104 N N 1.417 120.091 118.700 -0.044 0.000 2.402 104 N HA 0.047 4.787 4.740 -0.000 0.000 0.259 104 N C 0.651 176.093 175.510 -0.112 0.000 1.167 104 N CA -0.098 52.929 53.050 -0.037 0.000 0.949 104 N CB 0.481 38.959 38.487 -0.016 0.000 1.212 104 N HN 0.540 nan 8.380 nan 0.000 0.493 105 V N 4.488 124.283 119.914 -0.199 0.000 2.913 105 V HA -0.117 4.003 4.120 -0.000 0.000 0.260 105 V C 1.319 177.138 176.094 -0.458 0.000 1.098 105 V CA 1.390 63.472 62.300 -0.362 0.000 1.121 105 V CB -0.675 30.867 31.823 -0.468 0.000 0.714 105 V HN 0.705 nan 8.190 nan 0.000 0.487 106 H N -0.946 118.042 119.070 -0.136 0.000 2.553 106 H HA 0.321 4.877 4.556 -0.000 0.000 0.265 106 H C 1.911 177.157 175.328 -0.137 0.000 0.964 106 H CA 0.873 56.832 56.048 -0.147 0.000 1.156 106 H CB 0.300 29.993 29.762 -0.115 0.000 1.411 106 H HN 0.502 nan 8.280 nan 0.000 0.558 107 A N 0.887 123.679 122.820 -0.047 0.000 2.308 107 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 107 A C 1.418 178.934 177.584 -0.114 0.000 1.216 107 A CA -0.165 51.832 52.037 -0.065 0.000 0.864 107 A CB 0.203 19.171 19.000 -0.053 0.000 0.902 107 A HN 0.161 nan 8.150 nan 0.000 0.499 108 R N -0.273 120.124 120.500 -0.171 0.000 3.149 108 R HA 0.461 4.801 4.340 -0.000 0.000 0.213 108 R C -0.655 175.478 176.300 -0.280 0.000 1.639 108 R CA -0.890 55.080 56.100 -0.217 0.000 0.930 108 R CB -0.063 30.088 30.300 -0.248 0.000 2.313 108 R HN 0.204 nan 8.270 nan 0.000 0.533 109 E N 1.678 121.624 120.200 -0.424 0.000 2.415 109 E HA -0.069 4.281 4.350 -0.000 0.000 0.262 109 E C 0.649 176.898 176.600 -0.586 0.000 1.038 109 E CA 0.067 56.127 56.400 -0.566 0.000 0.921 109 E CB 0.491 29.588 29.700 -1.006 0.000 0.950 109 E HN 0.343 nan 8.360 nan 0.000 0.438 110 E N 1.824 121.816 120.200 -0.346 0.000 2.118 110 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 110 E C 1.602 178.136 176.600 -0.110 0.000 0.992 110 E CA 1.032 57.335 56.400 -0.161 0.000 0.804 110 E CB -0.100 29.600 29.700 -0.001 0.000 0.741 110 E HN 0.654 nan 8.360 nan 0.000 0.458 111 F N -0.380 119.552 119.950 -0.031 0.000 2.451 111 F HA 0.077 4.604 4.527 -0.000 0.000 0.299 111 F C 1.835 177.512 175.800 -0.205 0.000 1.101 111 F CA 0.467 58.453 58.000 -0.022 0.000 1.436 111 F CB -0.494 38.486 39.000 -0.033 0.000 1.074 111 F HN -0.165 nan 8.300 nan 0.000 0.553 112 R N 0.545 120.681 120.500 -0.607 0.000 2.297 112 R HA 0.175 4.515 4.340 -0.000 0.000 0.197 112 R C 1.424 177.409 176.300 -0.525 0.000 0.943 112 R CA 0.114 55.683 56.100 -0.885 0.000 1.038 112 R CB -0.146 29.652 30.300 -0.837 0.000 0.957 112 R HN 0.340 nan 8.270 nan 0.000 0.484 113 R N 0.113 120.366 120.500 -0.411 0.000 2.317 113 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 113 R C -0.043 175.947 176.300 -0.517 0.000 0.914 113 R CA 0.335 56.164 56.100 -0.453 0.000 1.060 113 R CB 0.407 30.444 30.300 -0.438 0.000 1.015 113 R HN 0.274 nan 8.270 nan 0.000 0.498 114 H N -0.318 118.745 119.070 -0.011 0.000 2.471 114 H HA 0.117 4.673 4.556 -0.000 0.000 0.234 114 H C -0.324 174.980 175.328 -0.041 0.000 1.388 114 H CA -0.362 55.670 56.048 -0.026 0.000 1.198 114 H CB 0.720 30.438 29.762 -0.073 0.000 1.714 114 H HN -0.057 nan 8.280 nan 0.000 0.536 115 S N 0.600 116.365 115.700 0.108 0.000 2.546 115 S HA -0.071 4.399 4.470 -0.000 0.000 0.290 115 S C 1.014 175.644 174.600 0.050 0.000 1.290 115 S CA -0.154 58.121 58.200 0.125 0.000 1.069 115 S CB 0.289 63.578 63.200 0.148 0.000 0.846 115 S HN 0.363 nan 8.310 nan 0.000 0.495 116 Y N 3.596 123.963 120.300 0.111 0.000 2.457 116 Y HA 0.099 4.649 4.550 -0.000 0.000 0.292 116 Y C 1.731 177.669 175.900 0.062 0.000 1.125 116 Y CA 0.907 59.055 58.100 0.081 0.000 1.254 116 Y CB -0.041 38.457 38.460 0.063 0.000 1.012 116 Y HN 0.597 nan 8.280 nan 0.000 0.555 117 L N -2.075 119.268 121.223 0.200 0.000 2.249 117 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 117 L C 2.333 179.257 176.870 0.089 0.000 1.090 117 L CA 0.535 55.450 54.840 0.125 0.000 0.802 117 L CB -0.507 41.606 42.059 0.091 0.000 0.947 117 L HN -0.024 nan 8.230 nan 0.000 0.453 118 S N 0.578 116.334 115.700 0.092 0.000 2.374 118 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 118 S C -0.407 174.224 174.600 0.052 0.000 1.037 118 S CA 1.711 59.951 58.200 0.067 0.000 1.024 118 S CB -1.055 62.194 63.200 0.082 0.000 0.861 118 S HN 0.318 nan 8.310 nan 0.000 0.456 119 P HA 0.026 nan 4.420 nan 0.000 0.223 119 P C 1.064 178.393 177.300 0.048 0.000 1.151 119 P CA 0.741 63.872 63.100 0.052 0.000 0.787 119 P CB -0.171 31.567 31.700 0.063 0.000 0.788 120 I N -5.491 115.111 120.570 0.054 0.000 4.018 120 I HA 0.381 4.551 4.170 -0.000 0.000 0.337 120 I C 0.838 176.975 176.117 0.033 0.000 1.327 120 I CA -0.805 60.523 61.300 0.046 0.000 1.100 120 I CB -0.776 37.258 38.000 0.056 0.000 1.025 120 I HN -0.274 nan 8.210 nan 0.000 0.396 121 A N 0.812 123.646 122.820 0.023 0.000 2.304 121 A HA 0.510 4.830 4.320 -0.000 0.000 0.271 121 A C 1.368 178.945 177.584 -0.012 0.000 1.091 121 A CA 0.187 52.225 52.037 0.002 0.000 0.812 121 A CB 0.106 19.098 19.000 -0.014 0.000 1.056 121 A HN 0.304 nan 8.150 nan 0.000 0.489 122 T N 0.623 115.162 114.554 -0.026 0.000 2.737 122 T HA 0.249 4.599 4.350 -0.000 0.000 0.265 122 T C 0.981 175.617 174.700 -0.106 0.000 1.038 122 T CA 1.653 63.728 62.100 -0.043 0.000 1.144 122 T CB -0.208 68.646 68.868 -0.023 0.000 0.866 122 T HN 1.235 nan 8.240 nan 0.000 0.434 123 G N -0.545 108.164 108.800 -0.152 0.000 2.649 123 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 123 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 123 G C -2.091 172.721 174.900 -0.147 0.000 1.426 123 G CA -0.630 44.360 45.100 -0.183 0.000 0.794 123 G HN 0.133 nan 8.290 nan 0.000 0.483 124 V N 0.407 120.248 119.914 -0.122 0.000 2.638 124 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 124 V C -0.558 175.484 176.094 -0.087 0.000 1.052 124 V CA -0.549 61.700 62.300 -0.085 0.000 0.885 124 V CB 1.680 33.501 31.823 -0.003 0.000 0.999 124 V HN 0.658 nan 8.190 nan 0.000 0.424 125 I N 4.352 124.856 120.570 -0.109 0.000 2.389 125 I HA 0.642 4.812 4.170 -0.000 0.000 0.288 125 I C -0.815 175.272 176.117 -0.051 0.000 0.999 125 I CA -0.742 60.506 61.300 -0.088 0.000 1.129 125 I CB 2.018 39.943 38.000 -0.126 0.000 1.288 125 I HN 0.301 nan 8.210 nan 0.000 0.444 126 V N 4.528 124.451 119.914 0.014 0.000 2.789 126 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 126 V C 0.772 176.894 176.094 0.047 0.000 1.073 126 V CA 0.112 62.454 62.300 0.069 0.000 0.921 126 V CB 1.763 33.667 31.823 0.135 0.000 1.009 126 V HN 1.001 nan 8.190 nan 0.000 0.426 127 G N 3.577 112.404 108.800 0.047 0.000 2.184 127 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 127 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 127 G C 0.462 175.373 174.900 0.019 0.000 0.975 127 G CA 0.585 45.701 45.100 0.027 0.000 0.642 127 G HN 0.673 nan 8.290 nan 0.000 0.536 128 L N 0.771 122.004 121.223 0.015 0.000 2.653 128 L HA 0.444 4.784 4.340 -0.000 0.000 0.232 128 L C 1.917 178.805 176.870 0.029 0.000 1.169 128 L CA 0.293 55.142 54.840 0.014 0.000 0.951 128 L CB -0.628 41.431 42.059 0.002 0.000 1.181 128 L HN 0.897 nan 8.230 nan 0.000 0.460 129 G N 1.019 109.846 108.800 0.045 0.000 2.552 129 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.265 129 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.265 129 G C 0.513 175.481 174.900 0.115 0.000 1.234 129 G CA 0.256 45.404 45.100 0.080 0.000 0.944 129 G HN 0.093 nan 8.290 nan 0.000 0.568 130 I N 0.970 121.627 120.570 0.144 0.000 2.493 130 I HA -0.034 4.136 4.170 -0.000 0.000 0.254 130 I C 2.794 179.044 176.117 0.222 0.000 1.160 130 I CA 2.471 63.901 61.300 0.217 0.000 1.445 130 I CB -0.205 37.875 38.000 0.134 0.000 1.086 130 I HN 0.623 nan 8.210 nan 0.000 0.433 131 Q N -0.098 119.774 119.800 0.119 0.000 2.364 131 Q HA -0.148 4.192 4.340 -0.000 0.000 0.207 131 Q C 2.181 178.223 176.000 0.069 0.000 0.970 131 Q CA 1.132 56.989 55.803 0.088 0.000 0.888 131 Q CB -0.308 28.462 28.738 0.052 0.000 0.951 131 Q HN 0.622 nan 8.270 nan 0.000 0.469 132 G N -0.179 108.635 108.800 0.022 0.000 2.469 132 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 132 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 132 G C 0.795 175.620 174.900 -0.125 0.000 1.136 132 G CA 0.972 46.016 45.100 -0.092 0.000 0.759 132 G HN 0.425 nan 8.290 nan 0.000 0.562 133 Y N 0.488 120.781 120.300 -0.010 0.000 2.200 133 Y HA 0.038 4.588 4.550 -0.000 0.000 0.290 133 Y C 2.793 178.688 175.900 -0.009 0.000 1.137 133 Y CA 0.863 58.952 58.100 -0.018 0.000 1.163 133 Y CB -0.252 38.192 38.460 -0.027 0.000 0.988 133 Y HN 0.085 nan 8.280 nan 0.000 0.518 134 L N -0.771 120.548 121.223 0.160 0.000 2.109 134 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 134 L C 2.090 179.002 176.870 0.069 0.000 1.086 134 L CA 0.981 55.877 54.840 0.093 0.000 0.760 134 L CB -0.705 41.397 42.059 0.071 0.000 0.910 134 L HN 0.253 nan 8.230 nan 0.000 0.437 135 L N -0.011 121.245 121.223 0.054 0.000 2.141 135 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 135 L C 2.913 179.817 176.870 0.056 0.000 1.094 135 L CA 0.921 55.789 54.840 0.045 0.000 0.763 135 L CB -0.728 41.343 42.059 0.019 0.000 0.908 135 L HN 0.230 nan 8.230 nan 0.000 0.437 136 A N 0.225 123.064 122.820 0.032 0.000 1.898 136 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 136 A C 2.277 179.925 177.584 0.106 0.000 1.181 136 A CA 1.250 53.309 52.037 0.036 0.000 0.620 136 A CB -0.605 18.384 19.000 -0.017 0.000 0.819 136 A HN 0.329 nan 8.150 nan 0.000 0.442 137 L N -1.190 120.089 121.223 0.092 0.000 2.046 137 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 137 L C 2.825 179.749 176.870 0.090 0.000 1.077 137 L CA 1.825 56.716 54.840 0.085 0.000 0.747 137 L CB -0.383 41.715 42.059 0.064 0.000 0.896 137 L HN 0.453 nan 8.230 nan 0.000 0.432 138 R N -0.963 119.594 120.500 0.095 0.000 2.096 138 R HA -0.244 4.096 4.340 -0.000 0.000 0.235 138 R C 2.425 178.801 176.300 0.126 0.000 1.127 138 R CA 1.576 57.730 56.100 0.091 0.000 0.968 138 R CB -0.399 29.950 30.300 0.081 0.000 0.861 138 R HN 0.301 nan 8.270 nan 0.000 0.440 139 Y N 0.914 121.236 120.300 0.036 0.000 2.181 139 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 139 Y C 1.682 177.629 175.900 0.078 0.000 1.146 139 Y CA 1.794 59.918 58.100 0.041 0.000 1.164 139 Y CB -0.166 38.264 38.460 -0.050 0.000 0.982 139 Y HN 0.033 nan 8.280 nan 0.000 0.515 140 L N -0.298 120.974 121.223 0.082 0.000 2.156 140 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 140 L C 2.747 179.614 176.870 -0.005 0.000 1.095 140 L CA 0.940 55.787 54.840 0.011 0.000 0.770 140 L CB -0.867 41.244 42.059 0.087 0.000 0.914 140 L HN 0.318 nan 8.230 nan 0.000 0.439 141 A N -0.300 122.529 122.820 0.016 0.000 1.969 141 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 141 A C 2.163 179.736 177.584 -0.018 0.000 1.169 141 A CA 1.571 53.610 52.037 0.004 0.000 0.635 141 A CB -0.259 18.750 19.000 0.015 0.000 0.810 141 A HN 0.322 nan 8.150 nan 0.000 0.445 142 E N -1.163 119.026 120.200 -0.018 0.000 2.442 142 E HA 0.109 4.459 4.350 -0.000 0.000 0.195 142 E C 0.065 176.547 176.600 -0.197 0.000 1.030 142 E CA 0.240 56.601 56.400 -0.065 0.000 0.869 142 E CB -0.011 29.680 29.700 -0.014 0.000 0.857 142 E HN 0.760 nan 8.360 nan 0.000 0.505 143 H N 0.000 118.917 119.070 -0.256 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.892 56.048 -0.259 0.000 1.023 143 H CB 0.000 29.473 29.762 -0.481 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496