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 3mu9_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.026 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 D N 1.852 122.233 120.400 -0.031 0.000 2.417 2 D HA 0.058 4.698 4.640 0.000 0.000 0.250 2 D C -1.518 174.760 176.300 -0.035 0.000 1.166 2 D CA -1.105 52.877 54.000 -0.031 0.000 0.881 2 D CB 0.986 41.767 40.800 -0.031 0.000 1.164 2 D HN -0.122 nan 8.370 nan 0.000 0.467 3 P HA 0.041 nan 4.420 nan 0.000 0.220 3 P C -1.487 175.802 177.300 -0.019 0.000 1.148 3 P CA 0.289 63.377 63.100 -0.019 0.000 0.803 3 P CB -0.750 30.944 31.700 -0.011 0.000 0.782 4 P HA 0.063 nan 4.420 nan 0.000 0.272 4 P C -0.067 177.225 177.300 -0.014 0.000 1.225 4 P CA 0.184 63.273 63.100 -0.018 0.000 0.800 4 P CB 0.130 31.817 31.700 -0.022 0.000 0.894 5 A N 0.123 122.938 122.820 -0.008 0.000 2.327 5 A HA 0.488 4.808 4.320 0.000 0.000 0.255 5 A C -0.160 177.418 177.584 -0.011 0.000 1.099 5 A CA 0.003 52.039 52.037 -0.002 0.000 0.801 5 A CB 0.087 19.087 19.000 -0.001 0.000 1.062 5 A HN 0.698 nan 8.150 nan 0.000 0.496 6 c N -0.261 118.337 118.600 -0.004 0.000 3.178 6 c HA 0.583 5.153 4.570 0.000 0.000 0.428 6 c C 0.315 174.400 174.090 -0.009 0.000 0.967 6 c CA 0.588 56.908 56.329 -0.016 0.000 1.205 6 c CB 0.037 42.528 42.510 -0.032 0.000 1.584 6 c HN 2.844 nan 8.230 nan 0.000 0.591 7 G N 4.440 113.225 108.800 -0.025 0.000 2.894 7 G HA2 0.049 4.009 3.960 0.000 0.000 0.247 7 G HA3 0.049 4.009 3.960 0.000 0.000 0.247 7 G C -0.424 174.458 174.900 -0.031 0.000 1.442 7 G CA 0.019 45.097 45.100 -0.037 0.000 0.897 7 G HN 1.599 nan 8.290 nan 0.000 0.550 8 S N -0.430 115.240 115.700 -0.050 0.000 2.561 8 S HA 0.688 5.158 4.470 0.000 0.000 0.303 8 S C -0.019 174.535 174.600 -0.077 0.000 1.110 8 S CA -0.464 57.706 58.200 -0.049 0.000 1.034 8 S CB 1.126 64.294 63.200 -0.053 0.000 1.010 8 S HN 0.651 nan 8.310 nan 0.000 0.482 9 I N 2.693 123.232 120.570 -0.051 0.000 2.465 9 I HA 0.352 4.522 4.170 0.000 0.000 0.291 9 I C -0.517 175.570 176.117 -0.049 0.000 1.014 9 I CA -1.011 60.255 61.300 -0.057 0.000 1.093 9 I CB 2.020 40.034 38.000 0.023 0.000 1.267 9 I HN 0.256 nan 8.210 nan 0.000 0.431 10 V N 8.472 128.301 119.914 -0.142 0.000 2.421 10 V HA 0.113 4.233 4.120 0.000 0.000 0.271 10 V C -1.961 174.230 176.094 0.162 0.000 1.031 10 V CA -1.240 61.015 62.300 -0.075 0.000 1.032 10 V CB -0.009 31.596 31.823 -0.364 0.000 1.009 10 V HN 0.539 nan 8.190 nan 0.000 0.477 11 P HA 0.204 nan 4.420 nan 0.000 0.272 11 P C 0.832 178.169 177.300 0.063 0.000 1.223 11 P CA -0.282 62.890 63.100 0.119 0.000 0.784 11 P CB 0.744 32.471 31.700 0.045 0.000 0.923 12 R N 1.632 122.076 120.500 -0.093 0.000 2.136 12 R HA -0.225 4.115 4.340 0.000 0.000 0.242 12 R C 2.232 178.119 176.300 -0.688 0.000 1.131 12 R CA 1.860 57.593 56.100 -0.612 0.000 0.937 12 R CB -0.477 29.589 30.300 -0.390 0.000 0.863 12 R HN 0.497 nan 8.270 nan 0.000 0.435 13 R N 0.427 120.735 120.500 -0.320 0.000 2.117 13 R HA -0.193 4.147 4.340 0.000 0.000 0.243 13 R C 2.235 178.452 176.300 -0.139 0.000 1.143 13 R CA 1.466 57.437 56.100 -0.215 0.000 0.968 13 R CB -0.300 29.932 30.300 -0.112 0.000 0.863 13 R HN 0.470 nan 8.270 nan 0.000 0.444 14 E N 0.407 120.570 120.200 -0.062 0.000 2.106 14 E HA -0.154 4.196 4.350 0.000 0.000 0.192 14 E C 1.394 178.098 176.600 0.173 0.000 0.984 14 E CA 1.044 57.481 56.400 0.062 0.000 0.806 14 E CB 0.018 29.783 29.700 0.108 0.000 0.750 14 E HN 0.536 nan 8.360 nan 0.000 0.458 15 W N 0.148 121.511 121.300 0.105 0.000 3.388 15 W HA 0.313 4.974 4.660 0.001 0.000 0.324 15 W C -0.558 176.003 176.519 0.069 0.000 1.250 15 W CA -0.309 57.109 57.345 0.122 0.000 1.809 15 W CB -0.252 29.333 29.460 0.209 0.000 1.083 15 W HN -0.078 nan 8.180 nan 0.000 0.685 16 R N 0.473 120.942 120.500 -0.052 0.000 3.422 16 R HA -0.165 4.175 4.340 0.000 0.000 0.267 16 R C 0.444 176.600 176.300 -0.241 0.000 1.074 16 R CA 0.770 56.803 56.100 -0.112 0.000 0.718 16 R CB -2.258 28.055 30.300 0.021 0.000 1.157 16 R HN 0.257 nan 8.270 nan 0.000 0.440 17 A N 0.939 123.326 122.820 -0.721 0.000 2.445 17 A HA 0.392 4.712 4.320 0.000 0.000 0.242 17 A C 0.931 178.305 177.584 -0.351 0.000 1.075 17 A CA -0.234 51.293 52.037 -0.849 0.000 0.777 17 A CB 0.381 18.394 19.000 -1.645 0.000 1.013 17 A HN 0.332 nan 8.150 nan 0.000 0.493 18 L N 1.388 122.512 121.223 -0.164 0.000 2.439 18 L HA 0.362 4.702 4.340 0.000 0.000 0.269 18 L C 1.188 178.002 176.870 -0.093 0.000 1.179 18 L CA -0.290 54.502 54.840 -0.080 0.000 0.828 18 L CB 0.596 42.650 42.059 -0.009 0.000 1.106 18 L HN 0.854 nan 8.230 nan 0.000 0.467 19 A N 2.254 125.033 122.820 -0.069 0.000 2.520 19 A HA 0.185 4.505 4.320 0.000 0.000 0.235 19 A C 0.325 177.895 177.584 -0.024 0.000 1.065 19 A CA 0.022 52.025 52.037 -0.057 0.000 0.764 19 A CB 0.315 19.291 19.000 -0.040 0.000 1.002 19 A HN 0.657 nan 8.150 nan 0.000 0.502 20 S N 0.205 115.895 115.700 -0.017 0.000 2.562 20 S HA 0.312 4.783 4.470 0.000 0.000 0.275 20 S C 0.437 175.046 174.600 0.015 0.000 1.281 20 S CA -0.457 57.751 58.200 0.013 0.000 1.045 20 S CB 0.506 63.714 63.200 0.014 0.000 0.962 20 S HN 0.605 nan 8.310 nan 0.000 0.503 21 E N 2.215 122.433 120.200 0.029 0.000 2.498 21 E HA 0.174 4.524 4.350 0.000 0.000 0.203 21 E C -0.024 176.590 176.600 0.022 0.000 1.013 21 E CA -0.009 56.406 56.400 0.024 0.000 0.927 21 E CB -0.095 29.623 29.700 0.031 0.000 1.012 21 E HN 0.605 nan 8.360 nan 0.000 0.482 22 c N 1.227 119.841 118.600 0.023 0.000 2.644 22 c HA 0.271 4.841 4.570 0.000 0.000 0.417 22 c C 1.689 175.784 174.090 0.008 0.000 1.304 22 c CA -0.312 56.025 56.329 0.013 0.000 2.035 22 c CB 0.484 43.000 42.510 0.010 0.000 2.673 22 c HN 0.298 nan 8.230 nan 0.000 0.602 23 R N 0.315 120.817 120.500 0.003 0.000 2.612 23 R HA 0.111 4.451 4.340 0.000 0.000 0.260 23 R C -0.227 176.075 176.300 0.004 0.000 0.943 23 R CA -0.080 56.023 56.100 0.005 0.000 1.036 23 R CB 0.074 30.377 30.300 0.005 0.000 1.520 23 R HN 0.736 nan 8.270 nan 0.000 0.563 24 E N 2.488 122.687 120.200 -0.002 0.000 2.166 24 E HA 0.127 4.477 4.350 0.000 0.000 0.279 24 E C -0.259 176.345 176.600 0.007 0.000 1.095 24 E CA 0.118 56.517 56.400 -0.003 0.000 0.888 24 E CB 0.701 30.390 29.700 -0.017 0.000 1.041 24 E HN -0.031 nan 8.360 nan 0.000 0.414 25 R N 2.517 123.027 120.500 0.017 0.000 2.543 25 R HA 0.438 4.779 4.340 0.000 0.000 0.268 25 R C 0.011 176.336 176.300 0.042 0.000 1.067 25 R CA -0.698 55.422 56.100 0.033 0.000 1.142 25 R CB 0.802 31.124 30.300 0.036 0.000 1.110 25 R HN 0.350 nan 8.270 nan 0.000 0.549 26 L N 0.267 121.529 121.223 0.065 0.000 2.375 26 L HA 0.306 4.646 4.340 0.000 0.000 0.268 26 L C 0.101 177.014 176.870 0.073 0.000 1.058 26 L CA -0.492 54.397 54.840 0.081 0.000 0.803 26 L CB 1.877 44.010 42.059 0.122 0.000 1.212 26 L HN 0.560 nan 8.230 nan 0.000 0.451 27 T N 2.452 117.048 114.554 0.069 0.000 2.738 27 T HA 0.268 4.618 4.350 0.000 0.000 0.298 27 T C -0.080 174.653 174.700 0.055 0.000 0.962 27 T CA -0.601 61.530 62.100 0.053 0.000 0.972 27 T CB 0.157 69.050 68.868 0.041 0.000 0.928 27 T HN 0.463 nan 8.240 nan 0.000 0.474 28 R N 3.939 124.467 120.500 0.046 0.000 2.539 28 R HA 0.533 4.873 4.340 0.000 0.000 0.275 28 R C -2.556 173.755 176.300 0.019 0.000 1.077 28 R CA -1.533 54.588 56.100 0.035 0.000 1.097 28 R CB -0.222 30.090 30.300 0.021 0.000 1.018 28 R HN 0.296 nan 8.270 nan 0.000 0.483 29 P HA 0.204 nan 4.420 nan 0.000 0.287 29 P C -0.704 176.615 177.300 0.032 0.000 1.270 29 P CA -0.717 62.387 63.100 0.007 0.000 0.844 29 P CB 1.500 33.192 31.700 -0.013 0.000 1.068 30 V N 3.379 123.326 119.914 0.055 0.000 2.509 30 V HA 0.235 4.355 4.120 0.000 0.000 0.284 30 V C 2.080 178.217 176.094 0.072 0.000 1.047 30 V CA -0.207 62.155 62.300 0.103 0.000 0.952 30 V CB 1.178 33.112 31.823 0.184 0.000 0.988 30 V HN 0.662 nan 8.190 nan 0.000 0.469 31 R N 2.787 123.294 120.500 0.011 0.000 2.140 31 R HA 0.098 4.438 4.340 0.000 0.000 0.213 31 R C -0.384 175.775 176.300 -0.235 0.000 1.059 31 R CA 0.628 56.607 56.100 -0.202 0.000 1.000 31 R CB 0.240 30.235 30.300 -0.508 0.000 0.910 31 R HN 0.673 nan 8.270 nan 0.000 0.455 32 Y N -0.662 119.811 120.300 0.289 0.000 2.468 32 Y HA 0.482 5.032 4.550 0.000 0.000 0.342 32 Y C -0.617 175.467 175.900 0.307 0.000 1.021 32 Y CA -1.186 57.109 58.100 0.326 0.000 1.079 32 Y CB 2.313 41.016 38.460 0.405 0.000 1.226 32 Y HN -0.359 nan 8.280 nan 0.000 0.460 33 V N 3.578 123.773 119.914 0.468 0.000 2.444 33 V HA 0.412 4.532 4.120 0.000 0.000 0.294 33 V C -0.829 175.434 176.094 0.282 0.000 1.022 33 V CA -0.879 61.628 62.300 0.346 0.000 0.850 33 V CB 1.598 33.620 31.823 0.332 0.000 0.992 33 V HN 0.546 nan 8.190 nan 0.000 0.426 34 V N 5.812 125.848 119.914 0.204 0.000 2.370 34 V HA 0.435 4.555 4.120 0.000 0.000 0.283 34 V C -0.032 176.118 176.094 0.094 0.000 1.023 34 V CA -0.623 61.754 62.300 0.128 0.000 0.857 34 V CB 1.776 33.676 31.823 0.128 0.000 0.985 34 V HN 0.589 nan 8.190 nan 0.000 0.443 35 V N 5.206 125.193 119.914 0.121 0.000 2.407 35 V HA 0.588 4.709 4.120 0.000 0.000 0.278 35 V C 0.436 176.598 176.094 0.113 0.000 1.037 35 V CA -0.027 62.352 62.300 0.131 0.000 0.900 35 V CB 1.577 33.470 31.823 0.116 0.000 0.983 35 V HN 1.061 nan 8.190 nan 0.000 0.459 36 S N 3.644 119.410 115.700 0.110 0.000 2.751 36 S HA 0.732 5.203 4.470 0.000 0.000 0.310 36 S C -0.655 174.087 174.600 0.237 0.000 1.128 36 S CA -0.877 57.420 58.200 0.162 0.000 0.931 36 S CB 1.812 65.080 63.200 0.114 0.000 1.177 36 S HN 0.937 nan 8.310 nan 0.000 0.530 37 H N -2.342 116.841 119.070 0.189 0.000 2.670 37 H HA 0.585 5.141 4.556 0.001 0.000 0.361 37 H C 0.937 176.345 175.328 0.133 0.000 1.169 37 H CA -0.474 55.695 56.048 0.201 0.000 1.198 37 H CB 1.569 31.509 29.762 0.297 0.000 1.700 37 H HN 0.716 nan 8.280 nan 0.000 0.542 38 T N -1.096 113.528 114.554 0.116 0.000 2.995 38 T HA 0.079 4.429 4.350 0.000 0.000 0.269 38 T C 1.566 176.185 174.700 -0.135 0.000 1.091 38 T CA 0.605 62.737 62.100 0.054 0.000 1.128 38 T CB -0.416 68.461 68.868 0.015 0.000 0.891 38 T HN 1.210 nan 8.240 nan 0.000 0.492 39 A N 0.079 122.582 122.820 -0.529 0.000 2.979 39 A HA 0.040 4.360 4.320 0.000 0.000 0.260 39 A C 0.938 178.344 177.584 -0.298 0.000 1.282 39 A CA 1.137 52.811 52.037 -0.604 0.000 0.971 39 A CB -2.232 16.532 19.000 -0.394 0.000 1.124 39 A HN 1.270 nan 8.150 nan 0.000 0.826 40 G N -1.083 107.583 108.800 -0.224 0.000 2.753 40 G HA2 0.607 4.567 3.960 0.000 0.000 0.285 40 G HA3 0.607 4.567 3.960 0.000 0.000 0.285 40 G C 0.154 174.960 174.900 -0.158 0.000 1.344 40 G CA 0.319 45.316 45.100 -0.172 0.000 1.050 40 G HN 0.888 nan 8.290 nan 0.000 0.532 41 S N 0.204 115.812 115.700 -0.153 0.000 2.572 41 S HA 0.232 4.702 4.470 0.000 0.000 0.279 41 S C 0.304 174.823 174.600 -0.135 0.000 1.341 41 S CA -0.442 57.645 58.200 -0.188 0.000 1.043 41 S CB 0.226 63.305 63.200 -0.202 0.000 0.887 41 S HN 0.697 nan 8.310 nan 0.000 0.516 42 H N -0.990 118.026 119.070 -0.089 0.000 2.523 42 H HA 0.737 5.293 4.556 0.000 0.000 0.345 42 H C -0.283 175.025 175.328 -0.033 0.000 1.261 42 H CA -1.058 54.964 56.048 -0.043 0.000 1.343 42 H CB 0.545 30.302 29.762 -0.009 0.000 1.650 42 H HN 0.773 nan 8.280 nan 0.000 0.591 43 c N 0.235 118.930 118.600 0.159 0.000 3.082 43 c HA 0.306 4.876 4.570 0.000 0.000 0.324 43 c C -0.427 173.741 174.090 0.129 0.000 1.210 43 c CA -0.698 55.675 56.329 0.073 0.000 1.366 43 c CB 1.558 44.055 42.510 -0.021 0.000 1.756 43 c HN 0.993 nan 8.230 nan 0.000 0.485 44 D N 0.171 120.638 120.400 0.112 0.000 2.673 44 D HA 0.297 4.938 4.640 0.000 0.000 0.278 44 D C 0.137 176.484 176.300 0.080 0.000 1.393 44 D CA 0.191 54.254 54.000 0.105 0.000 0.805 44 D CB 0.172 41.038 40.800 0.111 0.000 1.110 44 D HN 1.018 nan 8.370 nan 0.000 0.476 45 T N -4.233 110.365 114.554 0.073 0.000 2.900 45 T HA 0.487 4.838 4.350 0.000 0.000 0.303 45 T C -2.452 172.302 174.700 0.090 0.000 1.142 45 T CA -1.809 60.333 62.100 0.070 0.000 1.007 45 T CB 2.581 71.481 68.868 0.053 0.000 1.156 45 T HN -0.417 nan 8.240 nan 0.000 0.490 46 P HA -0.059 nan 4.420 nan 0.000 0.216 46 P C 1.639 179.024 177.300 0.141 0.000 1.150 46 P CA 1.688 64.880 63.100 0.153 0.000 0.843 46 P CB -0.142 31.625 31.700 0.112 0.000 0.787 47 A N 0.010 122.885 122.820 0.091 0.000 1.855 47 A HA -0.181 4.139 4.320 0.000 0.000 0.215 47 A C 2.394 180.007 177.584 0.048 0.000 1.191 47 A CA 2.408 54.489 52.037 0.073 0.000 0.613 47 A CB -1.621 17.411 19.000 0.053 0.000 0.829 47 A HN 0.331 nan 8.150 nan 0.000 0.442 48 S N -1.132 114.586 115.700 0.030 0.000 2.402 48 S HA -0.167 4.303 4.470 0.000 0.000 0.229 48 S C 1.877 176.447 174.600 -0.050 0.000 1.021 48 S CA 1.352 59.549 58.200 -0.005 0.000 0.974 48 S CB -1.146 62.053 63.200 -0.003 0.000 0.800 48 S HN 0.544 nan 8.310 nan 0.000 0.484 49 c N 1.771 120.340 118.600 -0.053 0.000 2.467 49 c HA 0.396 4.967 4.570 0.000 0.000 0.279 49 c C 3.258 177.092 174.090 -0.427 0.000 1.347 49 c CA 0.253 56.444 56.329 -0.230 0.000 1.748 49 c CB -1.536 40.880 42.510 -0.158 0.000 1.977 49 c HN 0.758 nan 8.230 nan 0.000 0.501 50 A N 0.084 122.836 122.820 -0.113 0.000 1.933 50 A HA -0.234 4.086 4.320 0.000 0.000 0.218 50 A C 2.075 179.656 177.584 -0.006 0.000 1.175 50 A CA 2.039 54.096 52.037 0.035 0.000 0.628 50 A CB -0.595 18.557 19.000 0.253 0.000 0.814 50 A HN 0.562 nan 8.150 nan 0.000 0.444 51 Q N -0.563 119.227 119.800 -0.017 0.000 2.079 51 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 51 Q C 2.149 178.105 176.000 -0.073 0.000 0.974 51 Q CA 2.222 58.022 55.803 -0.006 0.000 0.840 51 Q CB -0.386 28.348 28.738 -0.006 0.000 0.898 51 Q HN 0.619 nan 8.270 nan 0.000 0.430 52 Q N -0.411 119.295 119.800 -0.158 0.000 2.124 52 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 52 Q C 1.793 177.632 176.000 -0.269 0.000 0.977 52 Q CA 1.879 57.566 55.803 -0.193 0.000 0.850 52 Q CB -0.646 27.967 28.738 -0.208 0.000 0.901 52 Q HN 0.443 nan 8.270 nan 0.000 0.429 53 A N 0.102 122.650 122.820 -0.453 0.000 1.902 53 A HA -0.250 4.070 4.320 0.000 0.000 0.217 53 A C 2.071 179.421 177.584 -0.390 0.000 1.181 53 A CA 1.676 53.295 52.037 -0.696 0.000 0.623 53 A CB -0.734 17.455 19.000 -1.350 0.000 0.818 53 A HN 0.579 nan 8.150 nan 0.000 0.443 54 Q N -0.371 119.423 119.800 -0.010 0.000 2.084 54 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 54 Q C 1.720 177.790 176.000 0.117 0.000 0.978 54 Q CA 1.778 57.755 55.803 0.289 0.000 0.844 54 Q CB -0.147 28.754 28.738 0.272 0.000 0.898 54 Q HN 0.667 nan 8.270 nan 0.000 0.426 55 N N -0.299 118.408 118.700 0.012 0.000 2.120 55 N HA -0.135 4.605 4.740 0.000 0.000 0.188 55 N C 1.776 177.274 175.510 -0.021 0.000 1.024 55 N CA 1.351 54.400 53.050 -0.003 0.000 0.852 55 N CB -0.423 38.040 38.487 -0.040 0.000 1.003 55 N HN 0.087 nan 8.380 nan 0.000 0.424 56 V N 1.466 121.320 119.914 -0.100 0.000 2.343 56 V HA -0.211 3.909 4.120 0.000 0.000 0.247 56 V C 2.549 178.495 176.094 -0.247 0.000 1.051 56 V CA 1.595 63.781 62.300 -0.191 0.000 1.036 56 V CB -0.608 31.097 31.823 -0.197 0.000 0.654 56 V HN 0.395 nan 8.190 nan 0.000 0.451 57 Q N -0.194 119.567 119.800 -0.063 0.000 2.084 57 Q HA -0.230 4.111 4.340 0.000 0.000 0.202 57 Q C 2.493 178.553 176.000 0.099 0.000 0.978 57 Q CA 2.086 57.944 55.803 0.090 0.000 0.844 57 Q CB -0.260 28.692 28.738 0.357 0.000 0.898 57 Q HN 0.586 nan 8.270 nan 0.000 0.426 58 S N -0.613 115.143 115.700 0.094 0.000 2.365 58 S HA -0.244 4.226 4.470 0.000 0.000 0.225 58 S C 1.775 176.399 174.600 0.040 0.000 1.039 58 S CA 1.556 59.798 58.200 0.070 0.000 1.033 58 S CB -0.587 62.654 63.200 0.068 0.000 0.887 58 S HN 0.642 nan 8.310 nan 0.000 0.447 59 Y N 1.414 121.680 120.300 -0.058 0.000 2.114 59 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 59 Y C 2.279 178.147 175.900 -0.053 0.000 1.143 59 Y CA 2.317 60.379 58.100 -0.062 0.000 1.135 59 Y CB -0.748 37.670 38.460 -0.069 0.000 0.980 59 Y HN 0.528 nan 8.280 nan 0.000 0.499 60 H N -2.030 117.001 119.070 -0.065 0.000 2.319 60 H HA -0.182 4.374 4.556 0.000 0.000 0.299 60 H C 2.230 177.393 175.328 -0.276 0.000 1.092 60 H CA 1.501 57.371 56.048 -0.296 0.000 1.302 60 H CB -0.139 29.627 29.762 0.006 0.000 1.373 60 H HN 0.228 nan 8.280 nan 0.000 0.497 61 V N 0.977 120.929 119.914 0.064 0.000 2.302 61 V HA -0.166 3.954 4.120 0.000 0.000 0.243 61 V C 2.414 178.473 176.094 -0.057 0.000 1.036 61 V CA 1.421 63.747 62.300 0.043 0.000 1.020 61 V CB -0.228 31.647 31.823 0.086 0.000 0.657 61 V HN 0.361 nan 8.190 nan 0.000 0.453 62 R N 0.508 120.957 120.500 -0.084 0.000 2.073 62 R HA -0.041 4.299 4.340 0.000 0.000 0.229 62 R C 1.894 178.070 176.300 -0.206 0.000 1.120 62 R CA 1.331 57.363 56.100 -0.113 0.000 0.967 62 R CB -0.567 29.686 30.300 -0.078 0.000 0.862 62 R HN 0.504 nan 8.270 nan 0.000 0.436 63 N N 0.190 118.668 118.700 -0.370 0.000 2.436 63 N HA 0.080 4.820 4.740 0.000 0.000 0.178 63 N C 1.829 177.050 175.510 -0.482 0.000 1.026 63 N CA 0.536 53.291 53.050 -0.492 0.000 0.880 63 N CB 0.041 37.998 38.487 -0.882 0.000 1.061 63 N HN 0.087 nan 8.380 nan 0.000 0.434 64 L N -0.217 120.640 121.223 -0.610 0.000 2.492 64 L HA 0.208 4.548 4.340 0.000 0.000 0.223 64 L C 0.935 177.527 176.870 -0.463 0.000 1.132 64 L CA 0.466 54.898 54.840 -0.681 0.000 0.850 64 L CB -0.400 40.843 42.059 -1.361 0.000 0.966 64 L HN 0.251 nan 8.230 nan 0.000 0.454 65 G N -0.970 107.662 108.800 -0.280 0.000 2.160 65 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 65 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 65 G C -0.134 174.849 174.900 0.138 0.000 1.008 65 G CA -0.308 44.757 45.100 -0.059 0.000 0.724 65 G HN 0.149 nan 8.290 nan 0.000 0.514 66 W N -0.624 120.661 121.300 -0.026 0.000 2.161 66 W HA 0.494 5.154 4.660 0.000 0.000 0.344 66 W C 2.021 178.540 176.519 0.000 0.000 1.262 66 W CA -0.994 56.338 57.345 -0.022 0.000 1.270 66 W CB -0.236 29.201 29.460 -0.039 0.000 1.126 66 W HN 0.550 nan 8.180 nan 0.000 0.598 67 c N -1.179 117.574 118.600 0.256 0.000 2.432 67 c HA 0.000 4.570 4.570 0.000 0.000 0.282 67 c C 0.411 174.588 174.090 0.146 0.000 1.388 67 c CA 0.986 57.399 56.329 0.140 0.000 1.777 67 c CB -1.168 41.383 42.510 0.068 0.000 1.882 67 c HN 0.609 nan 8.230 nan 0.000 0.520 68 D N -1.903 118.624 120.400 0.211 0.000 2.738 68 D HA 0.247 4.887 4.640 0.000 0.000 0.308 68 D C -0.957 175.536 176.300 0.322 0.000 1.311 68 D CA -0.319 53.806 54.000 0.208 0.000 0.799 68 D CB 1.284 42.164 40.800 0.134 0.000 1.332 68 D HN 0.109 nan 8.370 nan 0.000 0.441 69 V N 1.310 121.423 119.914 0.331 0.000 2.814 69 V HA 0.362 4.482 4.120 0.000 0.000 0.307 69 V C 1.616 177.955 176.094 0.409 0.000 1.089 69 V CA 1.524 64.078 62.300 0.422 0.000 1.212 69 V CB 0.923 32.937 31.823 0.318 0.000 0.912 69 V HN 0.713 nan 8.190 nan 0.000 0.497 70 G N 5.421 114.572 108.800 0.586 0.000 2.443 70 G HA2 -0.136 3.825 3.960 0.000 0.000 0.219 70 G HA3 -0.136 3.825 3.960 0.000 0.000 0.219 70 G C 0.278 175.163 174.900 -0.025 0.000 1.131 70 G CA 0.520 45.648 45.100 0.046 0.000 0.775 70 G HN 0.729 nan 8.290 nan 0.000 0.547 71 Y N -0.099 120.360 120.300 0.266 0.000 2.301 71 Y HA 0.324 4.875 4.550 0.000 0.000 0.328 71 Y C 1.309 177.174 175.900 -0.059 0.000 1.242 71 Y CA -0.813 57.333 58.100 0.076 0.000 1.323 71 Y CB 0.687 39.185 38.460 0.063 0.000 1.266 71 Y HN -0.080 nan 8.280 nan 0.000 0.527 72 N N 0.382 119.054 118.700 -0.046 0.000 2.300 72 N HA 0.071 4.811 4.740 0.000 0.000 0.179 72 N C -1.100 173.903 175.510 -0.845 0.000 1.016 72 N CA 0.917 53.721 53.050 -0.410 0.000 0.876 72 N CB 0.138 38.398 38.487 -0.378 0.000 0.979 72 N HN 0.418 nan 8.380 nan 0.000 0.432 73 F N -0.756 119.135 119.950 -0.098 0.000 2.641 73 F HA 0.478 5.005 4.527 0.000 0.000 0.308 73 F C -1.177 174.552 175.800 -0.118 0.000 1.105 73 F CA -1.166 56.754 58.000 -0.134 0.000 0.964 73 F CB 1.432 40.270 39.000 -0.270 0.000 1.294 73 F HN -0.334 nan 8.300 nan 0.000 0.442 74 L N 3.723 124.994 121.223 0.080 0.000 2.341 74 L HA 0.656 4.996 4.340 0.000 0.000 0.267 74 L C -0.931 175.902 176.870 -0.062 0.000 1.009 74 L CA -0.668 54.130 54.840 -0.070 0.000 0.819 74 L CB 1.778 43.756 42.059 -0.134 0.000 1.323 74 L HN 0.304 nan 8.230 nan 0.000 0.425 75 I N 1.001 121.446 120.570 -0.208 0.000 2.465 75 I HA 0.594 4.764 4.170 0.000 0.000 0.291 75 I C 0.435 176.506 176.117 -0.076 0.000 1.014 75 I CA -0.365 60.794 61.300 -0.235 0.000 1.093 75 I CB 1.369 38.921 38.000 -0.747 0.000 1.267 75 I HN 0.648 nan 8.210 nan 0.000 0.431 76 G N 3.664 112.511 108.800 0.079 0.000 2.434 76 G HA2 0.412 4.372 3.960 0.000 0.000 0.330 76 G HA3 0.412 4.372 3.960 0.000 0.000 0.330 76 G C 0.303 175.275 174.900 0.121 0.000 1.155 76 G CA -0.334 44.827 45.100 0.102 0.000 0.917 76 G HN 0.697 nan 8.290 nan 0.000 0.493 77 E N 0.118 120.403 120.200 0.141 0.000 2.516 77 E HA -0.090 4.260 4.350 0.000 0.000 0.199 77 E C 1.008 177.671 176.600 0.105 0.000 1.069 77 E CA 0.534 57.016 56.400 0.136 0.000 0.876 77 E CB 0.326 30.115 29.700 0.149 0.000 0.843 77 E HN 0.660 nan 8.360 nan 0.000 0.530 78 D N -0.317 120.150 120.400 0.112 0.000 2.363 78 D HA -0.034 4.607 4.640 0.000 0.000 0.226 78 D C 1.341 177.687 176.300 0.076 0.000 1.020 78 D CA 0.776 54.836 54.000 0.100 0.000 0.892 78 D CB -0.010 40.866 40.800 0.127 0.000 0.900 78 D HN 0.167 nan 8.370 nan 0.000 0.531 79 G N -0.041 108.802 108.800 0.071 0.000 2.141 79 G HA2 -0.236 3.725 3.960 0.000 0.000 0.242 79 G HA3 -0.236 3.725 3.960 0.000 0.000 0.242 79 G C -0.045 174.855 174.900 0.001 0.000 0.982 79 G CA 0.334 45.455 45.100 0.034 0.000 0.662 79 G HN 0.409 nan 8.290 nan 0.000 0.527 80 L N 0.220 121.455 121.223 0.020 0.000 2.331 80 L HA 0.725 5.066 4.340 0.000 0.000 0.275 80 L C 0.528 177.316 176.870 -0.136 0.000 1.022 80 L CA -1.433 53.347 54.840 -0.100 0.000 0.812 80 L CB 2.007 43.953 42.059 -0.189 0.000 1.257 80 L HN -0.094 nan 8.230 nan 0.000 0.435 81 V N 1.735 121.494 119.914 -0.257 0.000 2.465 81 V HA 0.275 4.396 4.120 0.000 0.000 0.279 81 V C -0.820 175.065 176.094 -0.349 0.000 1.045 81 V CA -0.366 61.814 62.300 -0.200 0.000 0.938 81 V CB 1.051 32.750 31.823 -0.206 0.000 0.986 81 V HN 0.395 nan 8.190 nan 0.000 0.467 82 Y N 2.051 122.319 120.300 -0.053 0.000 2.335 82 Y HA 0.363 4.913 4.550 0.000 0.000 0.338 82 Y C 0.529 176.504 175.900 0.125 0.000 0.977 82 Y CA -0.610 57.456 58.100 -0.056 0.000 1.114 82 Y CB 1.380 39.601 38.460 -0.398 0.000 1.182 82 Y HN 0.672 nan 8.280 nan 0.000 0.463 83 E N 2.338 122.785 120.200 0.412 0.000 2.415 83 E HA 0.267 4.617 4.350 0.000 0.000 0.260 83 E C 0.216 177.030 176.600 0.356 0.000 1.016 83 E CA 0.185 56.809 56.400 0.372 0.000 0.924 83 E CB 0.488 30.383 29.700 0.325 0.000 0.961 83 E HN 0.909 nan 8.360 nan 0.000 0.459 84 G N 4.026 112.813 108.800 -0.022 0.000 3.441 84 G HA2 0.037 3.998 3.960 0.000 0.000 0.195 84 G HA3 0.037 3.998 3.960 0.000 0.000 0.195 84 G C 0.558 175.418 174.900 -0.067 0.000 1.633 84 G CA -0.430 44.704 45.100 0.056 0.000 0.895 84 G HN 0.578 nan 8.290 nan 0.000 0.654 85 R N 0.424 120.839 120.500 -0.141 0.000 2.237 85 R HA 0.199 4.540 4.340 0.000 0.000 0.219 85 R C 1.351 177.501 176.300 -0.249 0.000 1.080 85 R CA 0.685 56.710 56.100 -0.125 0.000 0.995 85 R CB -0.494 29.770 30.300 -0.060 0.000 0.875 85 R HN 0.840 nan 8.270 nan 0.000 0.462 86 G N 0.029 108.461 108.800 -0.613 0.000 2.698 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.225 86 G HA3 -0.280 3.680 3.960 0.000 0.000 0.225 86 G C 0.000 174.645 174.900 -0.426 0.000 1.345 86 G CA -0.153 44.540 45.100 -0.680 0.000 0.871 86 G HN 0.385 nan 8.290 nan 0.000 0.540 87 W N 0.153 121.488 121.300 0.058 0.000 2.467 87 W HA 0.107 4.767 4.660 0.000 0.000 0.275 87 W C 2.274 178.835 176.519 0.070 0.000 1.239 87 W CA 0.689 58.117 57.345 0.137 0.000 1.266 87 W CB 0.042 29.603 29.460 0.168 0.000 1.112 87 W HN 0.476 nan 8.180 nan 0.000 0.576 88 N N -0.343 118.505 118.700 0.246 0.000 2.205 88 N HA 0.086 4.826 4.740 0.000 0.000 0.201 88 N C -0.079 175.489 175.510 0.096 0.000 1.128 88 N CA 0.519 53.666 53.050 0.162 0.000 0.867 88 N CB 0.833 39.398 38.487 0.131 0.000 0.996 88 N HN -0.043 nan 8.380 nan 0.000 0.503 89 I N 1.496 122.104 120.570 0.064 0.000 2.404 89 I HA 0.172 4.342 4.170 0.000 0.000 0.293 89 I C 0.571 176.710 176.117 0.036 0.000 0.992 89 I CA -1.219 60.101 61.300 0.034 0.000 1.149 89 I CB 2.021 40.025 38.000 0.006 0.000 1.315 89 I HN -0.105 nan 8.210 nan 0.000 0.446 90 K N 4.238 124.656 120.400 0.030 0.000 2.451 90 K HA 0.309 4.629 4.320 0.000 0.000 0.280 90 K C 0.296 176.893 176.600 -0.004 0.000 1.020 90 K CA 0.043 56.345 56.287 0.025 0.000 1.008 90 K CB 0.620 33.116 32.500 -0.007 0.000 0.917 90 K HN 0.841 nan 8.250 nan 0.000 0.478 91 G N 1.564 110.384 108.800 0.034 0.000 2.531 91 G HA2 0.589 4.549 3.960 0.000 0.000 0.313 91 G HA3 0.589 4.549 3.960 0.000 0.000 0.313 91 G C -1.181 173.578 174.900 -0.234 0.000 1.238 91 G CA -0.680 44.437 45.100 0.029 0.000 0.994 91 G HN 0.726 nan 8.290 nan 0.000 0.493 92 A N -0.201 122.415 122.820 -0.339 0.000 2.763 92 A HA 0.636 4.956 4.320 0.000 0.000 0.325 92 A C -0.070 177.190 177.584 -0.541 0.000 1.209 92 A CA -0.304 51.292 52.037 -0.736 0.000 0.764 92 A CB -0.052 18.054 19.000 -1.490 0.000 1.120 92 A HN 1.113 nan 8.150 nan 0.000 0.463 93 H N -1.976 116.952 119.070 -0.237 0.000 3.935 93 H HA 0.504 5.060 4.556 0.000 0.000 0.261 93 H C 0.430 175.735 175.328 -0.038 0.000 1.102 93 H CA 0.649 56.649 56.048 -0.080 0.000 1.176 93 H CB 0.410 30.216 29.762 0.073 0.000 1.434 93 H HN 0.590 nan 8.280 nan 0.000 0.778 94 A N 0.910 123.600 122.820 -0.218 0.000 2.568 94 A HA 0.711 5.031 4.320 0.000 0.000 0.287 94 A C 0.967 178.631 177.584 0.132 0.000 0.967 94 A CA 0.162 52.238 52.037 0.064 0.000 1.004 94 A CB -0.356 18.724 19.000 0.134 0.000 1.233 94 A HN 1.164 nan 8.150 nan 0.000 0.513 95 G N 0.500 109.326 108.800 0.043 0.000 2.730 95 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 95 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 95 G C -1.525 173.381 174.900 0.010 0.000 1.343 95 G CA -0.211 44.929 45.100 0.066 0.000 0.826 95 G HN 0.159 nan 8.290 nan 0.000 0.582 96 P HA -0.034 nan 4.420 nan 0.000 0.226 96 P C 1.533 178.789 177.300 -0.073 0.000 1.153 96 P CA 1.904 64.973 63.100 -0.051 0.000 0.777 96 P CB 0.080 31.753 31.700 -0.044 0.000 0.794 97 T N -1.725 112.787 114.554 -0.070 0.000 2.851 97 T HA -0.044 4.306 4.350 0.000 0.000 0.262 97 T C 1.273 175.715 174.700 -0.430 0.000 1.043 97 T CA 1.181 63.121 62.100 -0.266 0.000 1.140 97 T CB -0.519 68.146 68.868 -0.337 0.000 0.872 97 T HN 0.205 nan 8.240 nan 0.000 0.446 98 W N 1.410 122.673 121.300 -0.062 0.000 2.762 98 W HA 0.260 4.921 4.660 0.000 0.000 0.265 98 W C 2.116 178.594 176.519 -0.067 0.000 1.263 98 W CA -0.605 56.706 57.345 -0.055 0.000 1.411 98 W CB -0.331 29.108 29.460 -0.035 0.000 1.065 98 W HN 0.083 nan 8.180 nan 0.000 0.609 99 N N 1.155 119.868 118.700 0.022 0.000 2.060 99 N HA -0.177 4.563 4.740 0.000 0.000 0.195 99 N C -0.844 174.660 175.510 -0.010 0.000 1.028 99 N CA 1.845 54.805 53.050 -0.150 0.000 0.861 99 N CB -2.030 36.297 38.487 -0.267 0.000 1.029 99 N HN 0.139 nan 8.380 nan 0.000 0.428 100 P HA 0.015 nan 4.420 nan 0.000 0.233 100 P C 0.958 178.305 177.300 0.078 0.000 1.167 100 P CA 0.923 64.032 63.100 0.015 0.000 0.770 100 P CB -0.086 31.598 31.700 -0.027 0.000 0.837 101 I N -3.694 116.956 120.570 0.133 0.000 3.833 101 I HA 0.355 4.525 4.170 0.000 0.000 0.328 101 I C -0.032 176.329 176.117 0.407 0.000 1.554 101 I CA -0.583 60.854 61.300 0.228 0.000 1.116 101 I CB 0.237 38.347 38.000 0.185 0.000 1.182 101 I HN -0.184 nan 8.210 nan 0.000 0.459 102 S N 0.390 116.322 115.700 0.386 0.000 2.638 102 S HA 0.670 5.140 4.470 0.000 0.000 0.274 102 S C -0.995 173.844 174.600 0.399 0.000 1.157 102 S CA -0.804 57.674 58.200 0.464 0.000 0.826 102 S CB 2.389 65.930 63.200 0.569 0.000 1.139 102 S HN 0.081 nan 8.310 nan 0.000 0.474 103 I N 1.770 122.549 120.570 0.347 0.000 2.339 103 I HA 0.469 4.640 4.170 0.000 0.000 0.290 103 I C 0.778 176.922 176.117 0.045 0.000 0.994 103 I CA -0.142 61.303 61.300 0.241 0.000 1.191 103 I CB 0.832 39.013 38.000 0.302 0.000 1.343 103 I HN 1.005 nan 8.210 nan 0.000 0.458 104 G N 7.810 116.385 108.800 -0.375 0.000 2.322 104 G HA2 0.635 4.595 3.960 0.000 0.000 0.309 104 G HA3 0.635 4.595 3.960 0.000 0.000 0.309 104 G C -0.349 174.398 174.900 -0.254 0.000 1.121 104 G CA -0.401 44.201 45.100 -0.830 0.000 0.886 104 G HN 0.629 nan 8.290 nan 0.000 0.447 105 I N -0.434 120.075 120.570 -0.101 0.000 2.646 105 I HA 0.848 5.018 4.170 0.000 0.000 0.299 105 I C -0.757 175.305 176.117 -0.093 0.000 1.036 105 I CA -0.940 60.331 61.300 -0.048 0.000 1.074 105 I CB 2.681 40.688 38.000 0.012 0.000 1.258 105 I HN 0.360 nan 8.210 nan 0.000 0.430 106 S N 4.313 119.868 115.700 -0.242 0.000 2.614 106 S HA 0.625 5.095 4.470 0.000 0.000 0.288 106 S C -1.088 173.409 174.600 -0.171 0.000 1.137 106 S CA -0.426 57.580 58.200 -0.322 0.000 0.992 106 S CB 0.759 63.251 63.200 -1.180 0.000 1.026 106 S HN 0.443 nan 8.310 nan 0.000 0.486 107 F N 4.113 124.031 119.950 -0.053 0.000 2.438 107 F HA 0.392 4.919 4.527 0.001 0.000 0.356 107 F C 0.966 176.857 175.800 0.152 0.000 1.099 107 F CA -0.481 57.551 58.000 0.054 0.000 1.185 107 F CB 0.755 39.763 39.000 0.014 0.000 1.115 107 F HN 0.383 nan 8.300 nan 0.000 0.526 108 M N 4.224 123.942 119.600 0.197 0.000 2.429 108 M HA 0.434 4.915 4.480 0.000 0.000 0.334 108 M C 0.552 176.974 176.300 0.203 0.000 1.560 108 M CA 0.261 55.625 55.300 0.107 0.000 1.291 108 M CB -0.460 32.118 32.600 -0.038 0.000 1.754 108 M HN 0.839 nan 8.290 nan 0.000 0.456 109 G N 2.299 111.146 108.800 0.079 0.000 2.359 109 G HA2 -0.026 3.934 3.960 0.000 0.000 0.293 109 G HA3 -0.026 3.934 3.960 0.000 0.000 0.293 109 G C -2.053 172.565 174.900 -0.471 0.000 1.300 109 G CA -0.915 44.079 45.100 -0.176 0.000 0.888 109 G HN 0.564 nan 8.290 nan 0.000 0.541 110 N N -0.263 118.053 118.700 -0.640 0.000 2.479 110 N HA 0.443 5.183 4.740 0.000 0.000 0.261 110 N C -0.991 174.195 175.510 -0.541 0.000 0.979 110 N CA -0.523 52.238 53.050 -0.481 0.000 0.930 110 N CB 1.119 39.436 38.487 -0.284 0.000 1.172 110 N HN 0.471 nan 8.380 nan 0.000 0.499 111 Y N 3.071 123.564 120.300 0.321 0.000 2.811 111 Y HA 0.236 4.786 4.550 0.000 0.000 0.330 111 Y C 1.660 177.590 175.900 0.051 0.000 1.081 111 Y CA -0.456 57.712 58.100 0.112 0.000 1.408 111 Y CB 0.419 38.890 38.460 0.019 0.000 1.235 111 Y HN 0.423 nan 8.280 nan 0.000 0.529 112 M N -0.162 119.503 119.600 0.108 0.000 2.193 112 M HA -0.066 4.414 4.480 0.000 0.000 0.265 112 M C 0.468 176.789 176.300 0.035 0.000 1.071 112 M CA 1.580 56.917 55.300 0.062 0.000 1.140 112 M CB -0.484 32.148 32.600 0.052 0.000 1.369 112 M HN 0.388 nan 8.290 nan 0.000 0.423 113 N N -0.577 118.138 118.700 0.025 0.000 2.197 113 N HA 0.189 4.930 4.740 0.000 0.000 0.228 113 N C -0.706 174.818 175.510 0.024 0.000 1.212 113 N CA -0.063 52.996 53.050 0.016 0.000 0.883 113 N CB 1.001 39.489 38.487 0.003 0.000 1.107 113 N HN 0.127 nan 8.380 nan 0.000 0.519 114 R N -0.106 120.427 120.500 0.056 0.000 2.774 114 R HA 0.659 4.999 4.340 0.000 0.000 0.272 114 R C -1.077 175.360 176.300 0.227 0.000 1.000 114 R CA -1.081 55.072 56.100 0.088 0.000 0.906 114 R CB 1.954 32.276 30.300 0.037 0.000 1.227 114 R HN -0.119 nan 8.270 nan 0.000 0.468 115 V N -1.260 118.753 119.914 0.165 0.000 2.881 115 V HA 0.658 4.778 4.120 0.000 0.000 0.316 115 V C -2.534 173.591 176.094 0.052 0.000 1.070 115 V CA -2.833 59.519 62.300 0.087 0.000 0.976 115 V CB 1.495 33.300 31.823 -0.031 0.000 1.038 115 V HN 0.574 nan 8.190 nan 0.000 0.446 116 P HA 0.364 nan 4.420 nan 0.000 0.274 116 P C -2.704 174.570 177.300 -0.043 0.000 1.231 116 P CA -1.395 61.593 63.100 -0.186 0.000 0.790 116 P CB -0.243 31.222 31.700 -0.390 0.000 0.951 117 P HA 0.154 nan 4.420 nan 0.000 0.274 117 P C -2.059 175.265 177.300 0.040 0.000 1.237 117 P CA -1.619 61.498 63.100 0.029 0.000 0.793 117 P CB -0.358 31.366 31.700 0.040 0.000 0.977 118 P HA -0.177 nan 4.420 nan 0.000 0.216 118 P C 1.621 178.948 177.300 0.044 0.000 1.150 118 P CA 1.804 64.928 63.100 0.039 0.000 0.843 118 P CB -0.268 31.447 31.700 0.024 0.000 0.787 119 R N -0.117 120.406 120.500 0.038 0.000 2.120 119 R HA -0.039 4.301 4.340 0.000 0.000 0.234 119 R C 2.024 178.351 176.300 0.046 0.000 1.123 119 R CA 1.719 57.838 56.100 0.032 0.000 0.975 119 R CB -1.398 28.918 30.300 0.027 0.000 0.866 119 R HN 0.061 nan 8.270 nan 0.000 0.446 120 A N 1.902 124.773 122.820 0.084 0.000 1.929 120 A HA 0.035 4.355 4.320 0.000 0.000 0.216 120 A C 2.321 180.031 177.584 0.210 0.000 1.176 120 A CA 0.863 52.975 52.037 0.125 0.000 0.628 120 A CB -0.346 18.770 19.000 0.193 0.000 0.816 120 A HN 0.279 nan 8.150 nan 0.000 0.444 121 L N -1.077 120.289 121.223 0.239 0.000 2.056 121 L HA -0.155 4.186 4.340 0.000 0.000 0.207 121 L C 2.836 179.756 176.870 0.083 0.000 1.078 121 L CA 1.272 56.292 54.840 0.301 0.000 0.749 121 L CB -0.518 41.690 42.059 0.247 0.000 0.901 121 L HN 0.329 nan 8.230 nan 0.000 0.433 122 R N 0.094 120.604 120.500 0.016 0.000 2.073 122 R HA -0.145 4.196 4.340 0.000 0.000 0.234 122 R C 2.473 178.725 176.300 -0.080 0.000 1.134 122 R CA 1.410 57.475 56.100 -0.058 0.000 0.952 122 R CB -0.515 29.762 30.300 -0.038 0.000 0.850 122 R HN 0.363 nan 8.270 nan 0.000 0.433 123 A N 1.230 124.018 122.820 -0.053 0.000 1.908 123 A HA -0.155 4.165 4.320 0.000 0.000 0.218 123 A C 2.372 179.881 177.584 -0.125 0.000 1.181 123 A CA 1.805 53.789 52.037 -0.089 0.000 0.627 123 A CB -0.663 18.286 19.000 -0.084 0.000 0.818 123 A HN 0.422 nan 8.150 nan 0.000 0.445 124 A N -0.662 122.099 122.820 -0.098 0.000 1.858 124 A HA -0.235 4.085 4.320 0.000 0.000 0.216 124 A C 2.141 179.645 177.584 -0.132 0.000 1.190 124 A CA 1.745 53.732 52.037 -0.084 0.000 0.617 124 A CB -0.671 18.438 19.000 0.182 0.000 0.827 124 A HN 0.653 nan 8.150 nan 0.000 0.443 125 Q N -0.588 119.045 119.800 -0.278 0.000 2.119 125 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 125 Q C 1.800 177.671 176.000 -0.214 0.000 0.972 125 Q CA 1.342 56.909 55.803 -0.393 0.000 0.847 125 Q CB -0.223 28.149 28.738 -0.609 0.000 0.903 125 Q HN 0.606 nan 8.270 nan 0.000 0.433 126 N N 0.785 119.384 118.700 -0.169 0.000 2.244 126 N HA -0.130 4.610 4.740 0.000 0.000 0.183 126 N C 1.651 177.095 175.510 -0.110 0.000 1.016 126 N CA 0.646 53.622 53.050 -0.123 0.000 0.866 126 N CB -0.218 38.207 38.487 -0.103 0.000 0.980 126 N HN 0.153 nan 8.380 nan 0.000 0.430 127 L N 1.000 122.146 121.223 -0.129 0.000 2.017 127 L HA -0.056 4.284 4.340 0.000 0.000 0.208 127 L C 1.860 178.724 176.870 -0.010 0.000 1.073 127 L CA 1.435 56.200 54.840 -0.123 0.000 0.745 127 L CB -0.621 41.273 42.059 -0.276 0.000 0.894 127 L HN 0.101 nan 8.230 nan 0.000 0.432 128 L N -0.404 120.776 121.223 -0.072 0.000 2.017 128 L HA -0.193 4.147 4.340 0.000 0.000 0.208 128 L C 2.775 179.492 176.870 -0.255 0.000 1.073 128 L CA 1.297 56.036 54.840 -0.168 0.000 0.745 128 L CB -1.270 40.642 42.059 -0.245 0.000 0.894 128 L HN 0.413 nan 8.230 nan 0.000 0.432 129 A N -0.556 122.169 122.820 -0.157 0.000 1.917 129 A HA -0.266 4.054 4.320 0.000 0.000 0.219 129 A C 2.423 179.916 177.584 -0.151 0.000 1.182 129 A CA 2.141 54.108 52.037 -0.117 0.000 0.633 129 A CB -1.229 17.726 19.000 -0.075 0.000 0.819 129 A HN 0.564 nan 8.150 nan 0.000 0.448 130 c N -1.212 117.306 118.600 -0.136 0.000 2.440 130 c HA 0.036 4.606 4.570 0.000 0.000 0.278 130 c C 3.005 176.887 174.090 -0.346 0.000 1.295 130 c CA 0.503 56.744 56.329 -0.147 0.000 1.738 130 c CB -1.636 40.851 42.510 -0.038 0.000 1.987 130 c HN 0.724 nan 8.230 nan 0.000 0.492 131 G N 0.351 108.825 108.800 -0.544 0.000 2.440 131 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 131 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 131 G C 1.661 176.114 174.900 -0.745 0.000 1.154 131 G CA 1.401 45.715 45.100 -1.309 0.000 0.767 131 G HN 0.403 nan 8.290 nan 0.000 0.552 132 V N 1.537 121.182 119.914 -0.448 0.000 2.295 132 V HA -0.125 3.996 4.120 0.000 0.000 0.246 132 V C 3.340 179.309 176.094 -0.208 0.000 1.049 132 V CA 2.008 64.156 62.300 -0.253 0.000 1.024 132 V CB -0.935 30.823 31.823 -0.107 0.000 0.648 132 V HN 0.474 nan 8.190 nan 0.000 0.447 133 A N -0.376 122.327 122.820 -0.196 0.000 1.978 133 A HA -0.162 4.158 4.320 0.000 0.000 0.220 133 A C 2.148 179.632 177.584 -0.168 0.000 1.170 133 A CA 1.771 53.721 52.037 -0.145 0.000 0.636 133 A CB -0.539 18.390 19.000 -0.118 0.000 0.810 133 A HN 0.537 nan 8.150 nan 0.000 0.448 134 L N -1.638 119.428 121.223 -0.262 0.000 2.492 134 L HA 0.139 4.479 4.340 0.000 0.000 0.223 134 L C 1.794 178.527 176.870 -0.227 0.000 1.132 134 L CA 0.583 55.270 54.840 -0.256 0.000 0.850 134 L CB -0.248 41.578 42.059 -0.389 0.000 0.966 134 L HN 0.603 nan 8.230 nan 0.000 0.454 135 G N -0.577 108.082 108.800 -0.234 0.000 2.159 135 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 135 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 135 G C 0.990 175.780 174.900 -0.182 0.000 0.977 135 G CA 0.484 45.487 45.100 -0.163 0.000 0.652 135 G HN 0.423 nan 8.290 nan 0.000 0.531 136 A N -0.847 121.774 122.820 -0.331 0.000 1.930 136 A HA 0.615 4.935 4.320 0.000 0.000 0.215 136 A C 1.222 178.693 177.584 -0.187 0.000 1.176 136 A CA 1.209 53.073 52.037 -0.288 0.000 0.632 136 A CB 0.089 18.705 19.000 -0.641 0.000 0.819 136 A HN 0.729 nan 8.150 nan 0.000 0.445 137 L N -0.057 120.992 121.223 -0.290 0.000 2.334 137 L HA 0.395 4.736 4.340 0.000 0.000 0.273 137 L C 0.010 176.840 176.870 -0.067 0.000 1.013 137 L CA -1.029 53.715 54.840 -0.160 0.000 0.816 137 L CB 1.594 43.452 42.059 -0.335 0.000 1.278 137 L HN 0.218 nan 8.230 nan 0.000 0.431 138 R N 0.413 120.936 120.500 0.038 0.000 2.679 138 R HA 0.018 4.358 4.340 0.000 0.000 0.268 138 R C 1.286 177.677 176.300 0.152 0.000 1.044 138 R CA 0.290 56.431 56.100 0.068 0.000 1.105 138 R CB 0.667 31.005 30.300 0.064 0.000 0.989 138 R HN 0.836 nan 8.270 nan 0.000 0.447 139 S N 1.332 117.095 115.700 0.104 0.000 2.400 139 S HA -0.164 4.306 4.470 0.000 0.000 0.232 139 S C 1.027 175.757 174.600 0.216 0.000 1.025 139 S CA 1.273 59.558 58.200 0.143 0.000 0.993 139 S CB -0.196 63.048 63.200 0.073 0.000 0.808 139 S HN 0.788 nan 8.310 nan 0.000 0.478 140 N N 1.187 119.971 118.700 0.141 0.000 2.546 140 N HA 0.099 4.839 4.740 0.000 0.000 0.286 140 N C -0.149 175.408 175.510 0.079 0.000 1.259 140 N CA -0.896 52.205 53.050 0.085 0.000 0.939 140 N CB -1.045 37.447 38.487 0.009 0.000 1.243 140 N HN 0.687 nan 8.380 nan 0.000 0.511 141 Y N -0.025 120.361 120.300 0.144 0.000 2.546 141 Y HA 0.326 4.876 4.550 0.001 0.000 0.351 141 Y C -0.184 175.841 175.900 0.209 0.000 1.266 141 Y CA -0.665 57.483 58.100 0.080 0.000 1.487 141 Y CB 0.425 38.891 38.460 0.010 0.000 1.365 141 Y HN 0.045 nan 8.280 nan 0.000 0.642 142 E N 1.390 121.708 120.200 0.197 0.000 2.222 142 E HA 0.544 4.894 4.350 0.000 0.000 0.267 142 E C -1.470 175.343 176.600 0.355 0.000 0.884 142 E CA -1.128 55.385 56.400 0.188 0.000 0.764 142 E CB 2.499 32.312 29.700 0.189 0.000 1.169 142 E HN 0.522 nan 8.360 nan 0.000 0.413 143 V N 3.509 123.606 119.914 0.305 0.000 2.427 143 V HA 0.354 4.474 4.120 0.000 0.000 0.286 143 V C -0.165 176.025 176.094 0.160 0.000 1.034 143 V CA -0.570 61.946 62.300 0.360 0.000 0.893 143 V CB 1.160 33.300 31.823 0.528 0.000 0.982 143 V HN 0.572 nan 8.190 nan 0.000 0.452 144 K N 2.628 123.113 120.400 0.142 0.000 2.385 144 K HA 0.681 5.001 4.320 0.000 0.000 0.248 144 K C 0.067 176.771 176.600 0.174 0.000 0.955 144 K CA -0.742 55.571 56.287 0.045 0.000 0.816 144 K CB 2.440 34.859 32.500 -0.136 0.000 1.250 144 K HN 0.792 nan 8.250 nan 0.000 0.434 145 G N -0.284 108.699 108.800 0.306 0.000 2.476 145 G HA2 0.036 3.996 3.960 0.000 0.000 0.269 145 G HA3 0.036 3.996 3.960 0.000 0.000 0.269 145 G C 0.476 175.499 174.900 0.205 0.000 1.195 145 G CA -0.168 45.113 45.100 0.301 0.000 0.843 145 G HN 0.900 nan 8.290 nan 0.000 0.545 146 H N 1.153 120.255 119.070 0.054 0.000 2.353 146 H HA -0.218 4.338 4.556 0.000 0.000 0.298 146 H C 2.616 177.918 175.328 -0.044 0.000 1.103 146 H CA 1.796 57.854 56.048 0.017 0.000 1.293 146 H CB 0.288 30.087 29.762 0.062 0.000 1.372 146 H HN 0.618 nan 8.280 nan 0.000 0.501 147 R N 0.284 120.774 120.500 -0.016 0.000 2.241 147 R HA -0.088 4.252 4.340 0.000 0.000 0.224 147 R C 0.933 177.167 176.300 -0.110 0.000 1.101 147 R CA 1.591 57.591 56.100 -0.166 0.000 0.995 147 R CB -0.006 30.098 30.300 -0.327 0.000 0.870 147 R HN 0.339 nan 8.270 nan 0.000 0.463 148 D N 0.999 121.383 120.400 -0.025 0.000 2.312 148 D HA -0.062 4.578 4.640 0.000 0.000 0.211 148 D C 1.626 177.838 176.300 -0.145 0.000 0.964 148 D CA 1.323 55.303 54.000 -0.032 0.000 0.877 148 D CB 0.684 41.501 40.800 0.027 0.000 0.924 148 D HN 0.380 nan 8.370 nan 0.000 0.515 149 V N -3.742 116.050 119.914 -0.204 0.000 3.398 149 V HA 0.323 4.443 4.120 0.000 0.000 0.298 149 V C 0.173 176.227 176.094 -0.068 0.000 1.496 149 V CA -0.283 61.842 62.300 -0.293 0.000 1.044 149 V CB 0.459 31.701 31.823 -0.968 0.000 0.880 149 V HN -0.163 nan 8.190 nan 0.000 0.443 150 Q N 1.274 121.046 119.800 -0.046 0.000 2.416 150 Q HA 0.495 4.836 4.340 0.000 0.000 0.281 150 Q C -3.078 172.862 176.000 -0.099 0.000 1.067 150 Q CA -1.906 53.878 55.803 -0.032 0.000 0.809 150 Q CB 3.197 31.923 28.738 -0.020 0.000 1.418 150 Q HN 0.144 nan 8.270 nan 0.000 0.411 151 P HA 0.160 nan 4.420 nan 0.000 0.284 151 P C -0.882 176.346 177.300 -0.120 0.000 1.343 151 P CA 0.086 63.136 63.100 -0.084 0.000 0.826 151 P CB 0.849 32.524 31.700 -0.042 0.000 0.956 152 T N 1.997 116.452 114.554 -0.166 0.000 2.827 152 T HA 0.262 4.612 4.350 0.000 0.000 0.328 152 T C 0.689 175.286 174.700 -0.172 0.000 1.598 152 T CA -0.541 61.449 62.100 -0.183 0.000 1.043 152 T CB 0.590 69.245 68.868 -0.353 0.000 1.447 152 T HN 0.052 nan 8.240 nan 0.000 0.491 153 L N 1.442 122.601 121.223 -0.107 0.000 2.341 153 L HA 0.236 4.576 4.340 0.000 0.000 0.214 153 L C 1.683 178.443 176.870 -0.182 0.000 1.115 153 L CA 0.265 55.041 54.840 -0.108 0.000 0.820 153 L CB -0.121 41.929 42.059 -0.015 0.000 0.944 153 L HN 0.613 nan 8.230 nan 0.000 0.452 154 S N 1.315 116.929 115.700 -0.144 0.000 2.558 154 S HA 0.015 4.485 4.470 0.000 0.000 0.291 154 S C -1.614 172.869 174.600 -0.195 0.000 1.306 154 S CA -0.909 57.140 58.200 -0.252 0.000 1.056 154 S CB 0.508 63.838 63.200 0.216 0.000 0.836 154 S HN 0.050 nan 8.310 nan 0.000 0.504 155 P HA 0.255 nan 4.420 nan 0.000 0.249 155 P C 0.266 177.167 177.300 -0.664 0.000 1.544 155 P CA 0.237 63.075 63.100 -0.436 0.000 0.932 155 P CB -0.810 30.815 31.700 -0.124 0.000 1.524 156 G N 1.150 109.597 108.800 -0.589 0.000 3.039 156 G HA2 -0.168 3.793 3.960 0.000 0.000 0.686 156 G HA3 -0.168 3.793 3.960 0.000 0.000 0.686 156 G C 0.115 174.968 174.900 -0.080 0.000 1.066 156 G CA -0.510 44.459 45.100 -0.218 0.000 0.774 156 G HN -0.007 nan 8.290 nan 0.000 0.591 157 D N 0.987 121.359 120.400 -0.047 0.000 2.154 157 D HA -0.172 4.468 4.640 0.000 0.000 0.190 157 D C 2.579 178.881 176.300 0.005 0.000 1.003 157 D CA 1.681 55.667 54.000 -0.023 0.000 0.849 157 D CB 0.067 40.854 40.800 -0.020 0.000 0.942 157 D HN 0.472 nan 8.370 nan 0.000 0.446 158 R N -0.130 120.374 120.500 0.006 0.000 2.081 158 R HA -0.073 4.267 4.340 0.000 0.000 0.235 158 R C 2.306 178.555 176.300 -0.084 0.000 1.131 158 R CA 0.372 56.463 56.100 -0.015 0.000 0.960 158 R CB -1.055 29.257 30.300 0.021 0.000 0.856 158 R HN 0.264 nan 8.270 nan 0.000 0.436 159 L N 0.017 121.179 121.223 -0.101 0.000 2.109 159 L HA -0.108 4.232 4.340 0.000 0.000 0.207 159 L C 2.156 178.834 176.870 -0.319 0.000 1.086 159 L CA 1.483 56.151 54.840 -0.287 0.000 0.760 159 L CB -0.817 41.018 42.059 -0.374 0.000 0.910 159 L HN 0.095 nan 8.230 nan 0.000 0.437 160 Y N 0.830 120.940 120.300 -0.316 0.000 2.181 160 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 160 Y C 2.361 178.038 175.900 -0.372 0.000 1.146 160 Y CA 2.157 60.058 58.100 -0.333 0.000 1.164 160 Y CB -0.165 38.155 38.460 -0.232 0.000 0.982 160 Y HN 0.372 nan 8.280 nan 0.000 0.515 161 E N 0.006 120.079 120.200 -0.211 0.000 2.171 161 E HA -0.235 4.116 4.350 0.000 0.000 0.197 161 E C 2.171 178.547 176.600 -0.374 0.000 0.997 161 E CA 1.591 57.830 56.400 -0.267 0.000 0.810 161 E CB -0.192 29.436 29.700 -0.118 0.000 0.738 161 E HN 0.557 nan 8.360 nan 0.000 0.467 162 I N 0.911 121.246 120.570 -0.392 0.000 2.333 162 I HA -0.158 4.013 4.170 0.000 0.000 0.246 162 I C 2.562 178.269 176.117 -0.682 0.000 1.106 162 I CA 0.711 61.782 61.300 -0.381 0.000 1.411 162 I CB -0.290 37.538 38.000 -0.287 0.000 1.082 162 I HN 0.185 nan 8.210 nan 0.000 0.420 163 I N -1.137 118.818 120.570 -1.025 0.000 2.493 163 I HA -0.238 3.933 4.170 0.000 0.000 0.254 163 I C 2.259 177.712 176.117 -1.106 0.000 1.160 163 I CA 1.251 61.625 61.300 -1.544 0.000 1.445 163 I CB -0.611 36.596 38.000 -1.322 0.000 1.086 163 I HN 0.216 nan 8.210 nan 0.000 0.433 164 Q N 1.213 120.279 119.800 -1.223 0.000 2.248 164 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 164 Q C 2.139 177.808 176.000 -0.551 0.000 0.984 164 Q CA 2.395 57.410 55.803 -1.314 0.000 0.875 164 Q CB -0.244 27.912 28.738 -0.970 0.000 0.910 164 Q HN 0.834 nan 8.270 nan 0.000 0.433 165 T N -3.421 110.936 114.554 -0.329 0.000 3.081 165 T HA -0.016 4.334 4.350 0.000 0.000 0.250 165 T C 0.120 174.940 174.700 0.199 0.000 1.100 165 T CA -0.472 61.605 62.100 -0.038 0.000 1.038 165 T CB 0.020 68.890 68.868 0.004 0.000 0.962 165 T HN 0.077 nan 8.240 nan 0.000 0.516 166 W N 2.418 123.689 121.300 -0.049 0.000 2.181 166 W HA 0.519 5.179 4.660 0.000 0.000 0.335 166 W C 1.658 178.229 176.519 0.087 0.000 1.310 166 W CA -1.576 55.797 57.345 0.047 0.000 1.226 166 W CB 0.111 29.630 29.460 0.099 0.000 1.155 166 W HN 0.084 nan 8.180 nan 0.000 0.565 167 S N 1.097 116.961 115.700 0.273 0.000 2.368 167 S HA -0.249 4.222 4.470 0.000 0.000 0.226 167 S C 1.308 175.923 174.600 0.025 0.000 1.044 167 S CA 1.502 59.771 58.200 0.115 0.000 1.062 167 S CB -0.442 62.809 63.200 0.085 0.000 0.931 167 S HN 0.470 nan 8.310 nan 0.000 0.440 168 H N -1.464 117.636 119.070 0.050 0.000 2.536 168 H HA 0.132 4.689 4.556 0.001 0.000 0.276 168 H C -0.217 175.146 175.328 0.059 0.000 1.019 168 H CA -0.133 55.859 56.048 -0.094 0.000 1.159 168 H CB -0.101 29.346 29.762 -0.526 0.000 1.373 168 H HN 0.392 nan 8.280 nan 0.000 0.584 169 Y N 1.735 122.122 120.300 0.146 0.000 2.425 169 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 169 Y C -0.126 175.797 175.900 0.038 0.000 1.157 169 Y CA -0.336 57.816 58.100 0.087 0.000 1.372 169 Y CB 0.364 38.833 38.460 0.016 0.000 1.253 169 Y HN -0.055 nan 8.280 nan 0.000 0.536 170 R N 4.274 124.323 120.500 -0.752 0.000 2.585 170 R HA 0.555 4.895 4.340 0.000 0.000 0.288 170 R C -0.836 175.031 176.300 -0.722 0.000 1.194 170 R CA -0.053 55.748 56.100 -0.498 0.000 1.006 170 R CB 0.753 30.959 30.300 -0.158 0.000 1.229 170 R HN 0.860 nan 8.270 nan 0.000 0.412 171 A N 0.000 122.426 122.820 -0.657 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.823 52.037 -0.356 0.000 0.836 171 A CB 0.000 19.008 19.000 0.013 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486