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 2f3t_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRXXX SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLAD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 Q N 0.713 120.521 119.800 0.012 0.000 3.359 3 Q HA 0.083 4.423 4.340 -0.000 0.000 0.378 3 Q C 0.967 176.973 176.000 0.009 0.000 1.043 3 Q CA 1.288 57.100 55.803 0.014 0.000 1.248 3 Q CB 0.332 29.077 28.738 0.012 0.000 0.987 3 Q HN 0.971 nan 8.270 nan 0.000 0.436 4 G N 3.069 111.881 108.800 0.020 0.000 2.580 4 G HA2 0.306 4.266 3.960 -0.000 0.000 0.278 4 G HA3 0.306 4.266 3.960 -0.000 0.000 0.278 4 G C -0.564 174.330 174.900 -0.010 0.000 1.212 4 G CA -0.496 44.620 45.100 0.027 0.000 0.939 4 G HN 0.548 nan 8.290 nan 0.000 0.513 5 T N -0.088 114.450 114.554 -0.028 0.000 2.907 5 T HA 0.400 4.750 4.350 -0.000 0.000 0.284 5 T C -0.524 174.019 174.700 -0.260 0.000 1.004 5 T CA -0.156 61.832 62.100 -0.187 0.000 1.063 5 T CB 1.488 70.163 68.868 -0.323 0.000 0.992 5 T HN 0.329 nan 8.240 nan 0.000 0.483 6 L N 3.587 124.599 121.223 -0.352 0.000 2.287 6 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 6 L C -1.658 174.915 176.870 -0.494 0.000 1.022 6 L CA -0.607 54.065 54.840 -0.279 0.000 0.814 6 L CB 0.314 42.298 42.059 -0.124 0.000 1.217 6 L HN 0.576 nan 8.230 nan 0.000 0.420 7 Y N 5.766 125.876 120.300 -0.317 0.000 2.342 7 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 7 Y C 0.064 175.845 175.900 -0.197 0.000 0.965 7 Y CA -0.479 57.396 58.100 -0.375 0.000 1.159 7 Y CB 1.111 39.014 38.460 -0.928 0.000 1.157 7 Y HN 0.421 nan 8.280 nan 0.000 0.486 8 I N 4.949 125.568 120.570 0.081 0.000 2.312 8 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 8 I C -0.732 175.538 176.117 0.254 0.000 1.031 8 I CA -0.650 60.740 61.300 0.150 0.000 1.293 8 I CB 0.599 38.687 38.000 0.147 0.000 1.403 8 I HN 0.248 nan 8.210 nan 0.000 0.484 9 V N 5.562 125.606 119.914 0.216 0.000 2.448 9 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 9 V C -0.079 176.088 176.094 0.122 0.000 1.025 9 V CA -0.293 62.120 62.300 0.188 0.000 0.859 9 V CB 1.653 33.580 31.823 0.174 0.000 0.988 9 V HN 0.785 nan 8.190 nan 0.000 0.431 10 S N 2.477 118.176 115.700 -0.002 0.000 2.569 10 S HA 0.984 5.454 4.470 -0.000 0.000 0.280 10 S C -0.482 173.724 174.600 -0.656 0.000 1.111 10 S CA -0.425 57.697 58.200 -0.130 0.000 0.887 10 S CB 2.182 65.483 63.200 0.167 0.000 1.095 10 S HN 1.329 nan 8.310 nan 0.000 0.476 11 A N 2.183 124.680 122.820 -0.538 0.000 2.590 11 A HA 0.779 5.099 4.320 -0.000 0.000 0.294 11 A C -3.297 174.131 177.584 -0.261 0.000 1.046 11 A CA -1.243 50.360 52.037 -0.724 0.000 0.684 11 A CB 0.759 19.460 19.000 -0.498 0.000 1.279 11 A HN 0.513 nan 8.150 nan 0.000 0.415 12 P HA 0.227 nan 4.420 nan 0.000 0.275 12 P C 0.222 177.512 177.300 -0.016 0.000 1.228 12 P CA 0.135 63.241 63.100 0.011 0.000 0.786 12 P CB 1.198 32.938 31.700 0.067 0.000 0.927 13 S N 1.273 116.982 115.700 0.015 0.000 2.544 13 S HA 0.314 4.784 4.470 -0.000 0.000 0.290 13 S C 1.233 175.836 174.600 0.005 0.000 1.276 13 S CA 1.190 59.395 58.200 0.009 0.000 1.075 13 S CB -1.472 61.742 63.200 0.023 0.000 0.849 13 S HN 0.907 nan 8.310 nan 0.000 0.494 14 G N 2.724 111.522 108.800 -0.002 0.000 2.151 14 G HA2 0.040 4.000 3.960 -0.000 0.000 0.156 14 G HA3 0.040 4.000 3.960 -0.000 0.000 0.156 14 G C 0.278 175.177 174.900 -0.003 0.000 1.017 14 G CA -0.082 45.019 45.100 0.002 0.000 0.686 14 G HN 1.343 nan 8.290 nan 0.000 0.503 15 A N -1.085 121.726 122.820 -0.015 0.000 2.427 15 A HA 0.709 5.029 4.320 -0.000 0.000 0.225 15 A C 2.208 179.794 177.584 0.003 0.000 1.257 15 A CA 1.752 53.776 52.037 -0.022 0.000 0.985 15 A CB 0.182 19.137 19.000 -0.075 0.000 1.136 15 A HN 2.302 nan 8.150 nan 0.000 0.538 16 G N 0.577 109.387 108.800 0.016 0.000 2.176 16 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.232 16 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.232 16 G C 1.049 175.971 174.900 0.036 0.000 0.986 16 G CA 1.075 46.216 45.100 0.069 0.000 0.643 16 G HN 0.611 nan 8.290 nan 0.000 0.522 17 K N 1.007 121.391 120.400 -0.028 0.000 2.117 17 K HA -0.265 4.055 4.320 -0.000 0.000 0.215 17 K C 2.502 179.093 176.600 -0.014 0.000 1.053 17 K CA 2.628 58.887 56.287 -0.047 0.000 0.935 17 K CB -0.437 32.013 32.500 -0.083 0.000 0.719 17 K HN 0.477 nan 8.250 nan 0.000 0.460 18 S N 0.516 116.215 115.700 -0.002 0.000 2.363 18 S HA -0.144 4.326 4.470 -0.000 0.000 0.218 18 S C 2.085 176.695 174.600 0.017 0.000 1.035 18 S CA 1.701 59.903 58.200 0.002 0.000 1.043 18 S CB -0.521 62.681 63.200 0.004 0.000 0.986 18 S HN 0.426 nan 8.310 nan 0.000 0.423 19 S N 2.335 118.070 115.700 0.059 0.000 2.365 19 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 19 S C 1.908 176.622 174.600 0.189 0.000 1.039 19 S CA 1.259 59.531 58.200 0.120 0.000 1.033 19 S CB -0.778 62.517 63.200 0.158 0.000 0.887 19 S HN 0.300 nan 8.310 nan 0.000 0.447 20 L N 1.077 122.395 121.223 0.158 0.000 1.990 20 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 20 L C 2.352 179.159 176.870 -0.105 0.000 1.072 20 L CA 1.425 56.242 54.840 -0.039 0.000 0.755 20 L CB -0.681 41.292 42.059 -0.143 0.000 0.889 20 L HN 0.311 nan 8.230 nan 0.000 0.432 21 I N -0.994 119.513 120.570 -0.105 0.000 2.286 21 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 21 I C 2.749 178.750 176.117 -0.193 0.000 1.115 21 I CA 0.974 62.154 61.300 -0.200 0.000 1.392 21 I CB -0.410 37.515 38.000 -0.124 0.000 1.065 21 I HN 0.413 nan 8.210 nan 0.000 0.418 22 Q N 0.891 120.632 119.800 -0.098 0.000 2.002 22 Q HA -0.207 4.132 4.340 -0.000 0.000 0.204 22 Q C 2.538 178.490 176.000 -0.081 0.000 0.988 22 Q CA 2.056 57.809 55.803 -0.083 0.000 0.843 22 Q CB -0.566 28.150 28.738 -0.036 0.000 0.908 22 Q HN 0.562 nan 8.270 nan 0.000 0.420 23 A N 1.043 123.852 122.820 -0.018 0.000 1.948 23 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 23 A C 2.186 179.713 177.584 -0.094 0.000 1.177 23 A CA 1.575 53.613 52.037 0.001 0.000 0.636 23 A CB -0.773 18.311 19.000 0.140 0.000 0.815 23 A HN 0.341 nan 8.150 nan 0.000 0.449 24 L N -0.430 120.687 121.223 -0.177 0.000 2.046 24 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 24 L C 2.239 178.962 176.870 -0.246 0.000 1.077 24 L CA 1.726 56.413 54.840 -0.257 0.000 0.747 24 L CB -0.291 41.513 42.059 -0.424 0.000 0.896 24 L HN 0.404 nan 8.230 nan 0.000 0.432 25 L N -0.797 120.278 121.223 -0.247 0.000 2.275 25 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 25 L C 2.338 179.120 176.870 -0.147 0.000 1.119 25 L CA 0.929 55.645 54.840 -0.206 0.000 0.790 25 L CB -0.488 41.453 42.059 -0.196 0.000 0.919 25 L HN 0.266 nan 8.230 nan 0.000 0.443 26 K N -0.432 119.897 120.400 -0.119 0.000 2.365 26 K HA -0.067 4.253 4.320 -0.000 0.000 0.199 26 K C 1.387 177.935 176.600 -0.087 0.000 1.045 26 K CA 1.456 57.690 56.287 -0.089 0.000 0.962 26 K CB -0.031 32.431 32.500 -0.063 0.000 0.759 26 K HN 0.368 nan 8.250 nan 0.000 0.469 27 T N -2.494 111.999 114.554 -0.102 0.000 3.228 27 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 27 T C -0.161 174.473 174.700 -0.110 0.000 1.014 27 T CA -0.563 61.482 62.100 -0.092 0.000 0.904 27 T CB 0.338 69.158 68.868 -0.080 0.000 1.110 27 T HN -0.170 nan 8.240 nan 0.000 0.541 28 Q N 2.668 122.386 119.800 -0.136 0.000 2.304 28 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 28 Q C -2.846 173.028 176.000 -0.209 0.000 1.035 28 Q CA -1.963 53.745 55.803 -0.158 0.000 0.781 28 Q CB 2.628 31.272 28.738 -0.156 0.000 1.261 28 Q HN 0.155 nan 8.270 nan 0.000 0.444 29 P HA 0.043 nan 4.420 nan 0.000 0.272 29 P C 0.269 177.302 177.300 -0.444 0.000 1.223 29 P CA -0.097 62.693 63.100 -0.516 0.000 0.784 29 P CB 0.989 32.051 31.700 -1.063 0.000 0.923 30 L N 1.247 122.276 121.223 -0.324 0.000 2.265 30 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 30 L C 2.060 178.899 176.870 -0.051 0.000 1.117 30 L CA 1.438 56.194 54.840 -0.140 0.000 0.782 30 L CB -0.920 41.106 42.059 -0.055 0.000 0.914 30 L HN 0.503 nan 8.230 nan 0.000 0.441 31 Y N -3.184 117.123 120.300 0.012 0.000 2.490 31 Y HA 0.150 4.700 4.550 -0.000 0.000 0.281 31 Y C 1.262 177.175 175.900 0.021 0.000 1.174 31 Y CA -0.367 57.743 58.100 0.016 0.000 1.295 31 Y CB -0.600 37.867 38.460 0.011 0.000 1.062 31 Y HN 0.041 nan 8.280 nan 0.000 0.522 32 D N -0.250 120.168 120.400 0.030 0.000 3.084 32 D HA 0.159 4.799 4.640 -0.000 0.000 0.294 32 D C -0.137 176.199 176.300 0.060 0.000 1.165 32 D CA 1.185 55.224 54.000 0.066 0.000 1.008 32 D CB 0.390 41.179 40.800 -0.018 0.000 1.266 32 D HN 0.123 nan 8.370 nan 0.000 0.449 33 T N 0.762 115.318 114.554 0.003 0.000 2.921 33 T HA 0.567 4.917 4.350 -0.000 0.000 0.297 33 T C -0.682 174.028 174.700 0.016 0.000 1.013 33 T CA -0.687 61.446 62.100 0.056 0.000 0.990 33 T CB 2.697 71.579 68.868 0.023 0.000 1.023 33 T HN -0.177 nan 8.240 nan 0.000 0.447 34 Q N 0.804 120.653 119.800 0.081 0.000 2.496 34 Q HA 0.797 5.137 4.340 -0.000 0.000 0.286 34 Q C -1.111 174.941 176.000 0.087 0.000 1.103 34 Q CA -0.995 54.831 55.803 0.038 0.000 0.813 34 Q CB 2.965 31.723 28.738 0.034 0.000 1.444 34 Q HN 0.440 nan 8.270 nan 0.000 0.443 35 V N 0.437 120.360 119.914 0.015 0.000 2.732 35 V HA 0.394 4.514 4.120 -0.000 0.000 0.310 35 V C -0.393 175.701 176.094 -0.000 0.000 1.053 35 V CA -0.196 62.124 62.300 0.035 0.000 0.957 35 V CB 2.010 33.800 31.823 -0.054 0.000 1.018 35 V HN 0.833 nan 8.190 nan 0.000 0.452 36 S N 3.990 119.705 115.700 0.026 0.000 2.564 36 S HA 0.406 4.876 4.470 -0.000 0.000 0.278 36 S C -0.612 173.924 174.600 -0.107 0.000 1.333 36 S CA -0.437 57.758 58.200 -0.009 0.000 1.048 36 S CB 0.767 63.989 63.200 0.036 0.000 0.900 36 S HN 0.648 nan 8.310 nan 0.000 0.505 37 V N 5.076 124.889 119.914 -0.170 0.000 2.384 37 V HA 0.400 4.519 4.120 -0.000 0.000 0.287 37 V C 0.258 176.218 176.094 -0.225 0.000 1.020 37 V CA -0.686 61.398 62.300 -0.359 0.000 0.850 37 V CB 1.295 32.687 31.823 -0.719 0.000 0.987 37 V HN 0.934 nan 8.190 nan 0.000 0.436 38 S N 2.776 118.404 115.700 -0.120 0.000 2.632 38 S HA 0.533 5.003 4.470 -0.000 0.000 0.271 38 S C -0.435 174.328 174.600 0.272 0.000 1.260 38 S CA -0.452 57.855 58.200 0.178 0.000 1.010 38 S CB 0.669 64.053 63.200 0.307 0.000 0.965 38 S HN 0.784 nan 8.310 nan 0.000 0.534 39 H N 0.269 119.541 119.070 0.336 0.000 2.481 39 H HA 0.643 5.199 4.556 -0.000 0.000 0.339 39 H C 0.327 175.837 175.328 0.303 0.000 1.131 39 H CA 0.279 56.551 56.048 0.372 0.000 1.301 39 H CB 1.457 31.475 29.762 0.427 0.000 1.476 39 H HN 0.484 nan 8.280 nan 0.000 0.529 40 T N -0.210 114.492 114.554 0.247 0.000 2.853 40 T HA 0.229 4.579 4.350 -0.000 0.000 0.311 40 T C 0.696 175.400 174.700 0.007 0.000 1.307 40 T CA -0.146 61.870 62.100 -0.141 0.000 1.019 40 T CB 0.894 69.338 68.868 -0.707 0.000 1.264 40 T HN 0.767 nan 8.240 nan 0.000 0.497 41 T N -0.063 114.392 114.554 -0.164 0.000 3.040 41 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 41 T C 0.820 175.530 174.700 0.017 0.000 1.058 41 T CA -0.309 61.796 62.100 0.008 0.000 0.988 41 T CB -0.170 68.697 68.868 -0.001 0.000 0.993 41 T HN 0.749 nan 8.240 nan 0.000 0.519 42 R N 1.370 121.821 120.500 -0.081 0.000 2.641 42 R HA 0.309 4.649 4.340 -0.000 0.000 0.269 42 R C -0.431 175.897 176.300 0.047 0.000 1.074 42 R CA -0.709 55.380 56.100 -0.017 0.000 1.133 42 R CB 0.286 30.562 30.300 -0.039 0.000 1.029 42 R HN 0.038 nan 8.270 nan 0.000 0.488 43 Q N 2.641 122.439 119.800 -0.004 0.000 2.337 43 Q HA 0.147 4.486 4.340 -0.000 0.000 0.270 43 Q C -1.909 173.997 176.000 -0.156 0.000 1.002 43 Q CA -1.593 54.163 55.803 -0.079 0.000 0.888 43 Q CB 0.639 29.336 28.738 -0.068 0.000 1.222 43 Q HN 0.565 nan 8.270 nan 0.000 0.400 44 P HA 0.106 nan 4.420 nan 0.000 0.271 44 P C -0.373 176.790 177.300 -0.228 0.000 1.216 44 P CA 0.033 62.789 63.100 -0.574 0.000 0.776 44 P CB 0.924 31.878 31.700 -1.242 0.000 0.881 45 R N 2.818 123.265 120.500 -0.089 0.000 2.580 45 R HA 0.403 4.743 4.340 -0.000 0.000 0.267 45 R C -1.986 174.273 176.300 -0.069 0.000 1.125 45 R CA -1.745 54.327 56.100 -0.047 0.000 1.188 45 R CB -0.905 29.406 30.300 0.018 0.000 1.155 45 R HN 0.363 nan 8.270 nan 0.000 0.586 46 P HA 0.025 nan 4.420 nan 0.000 0.267 46 P C 0.339 177.614 177.300 -0.042 0.000 1.209 46 P CA 0.948 64.023 63.100 -0.043 0.000 0.763 46 P CB 0.716 32.401 31.700 -0.025 0.000 0.816 47 G N 2.101 110.870 108.800 -0.051 0.000 2.284 47 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.230 47 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.230 47 G C 0.279 175.100 174.900 -0.132 0.000 1.021 47 G CA -0.336 44.734 45.100 -0.049 0.000 0.619 47 G HN 0.537 nan 8.290 nan 0.000 0.510 48 E N -0.177 119.893 120.200 -0.217 0.000 2.416 48 E HA 0.477 4.827 4.350 -0.000 0.000 0.254 48 E C -0.192 176.312 176.600 -0.160 0.000 1.241 48 E CA 0.545 56.677 56.400 -0.447 0.000 0.969 48 E CB 1.928 31.527 29.700 -0.169 0.000 0.999 48 E HN 0.945 nan 8.360 nan 0.000 0.481 49 V N 0.797 120.732 119.914 0.034 0.000 2.852 49 V HA 0.077 4.197 4.120 -0.000 0.000 0.300 49 V C -0.962 175.426 176.094 0.490 0.000 1.205 49 V CA -0.825 61.628 62.300 0.256 0.000 0.940 49 V CB 1.784 33.727 31.823 0.199 0.000 1.047 49 V HN 0.775 nan 8.190 nan 0.000 0.429 50 H N 4.829 124.180 119.070 0.468 0.000 3.004 50 H HA 0.404 4.960 4.556 -0.000 0.000 0.316 50 H C 1.159 176.677 175.328 0.317 0.000 1.014 50 H CA 2.179 58.529 56.048 0.504 0.000 1.454 50 H CB 1.292 31.351 29.762 0.495 0.000 1.472 50 H HN 1.620 nan 8.280 nan 0.000 0.571 51 G N 4.067 112.802 108.800 -0.108 0.000 2.313 51 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 51 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 51 G C 1.029 175.820 174.900 -0.183 0.000 1.023 51 G CA 0.442 45.528 45.100 -0.024 0.000 0.626 51 G HN 0.597 nan 8.290 nan 0.000 0.503 52 E N -0.367 119.806 120.200 -0.046 0.000 2.075 52 E HA 0.136 4.486 4.350 -0.000 0.000 0.193 52 E C 2.076 178.566 176.600 -0.184 0.000 0.950 52 E CA 0.633 56.992 56.400 -0.068 0.000 0.859 52 E CB 0.234 29.991 29.700 0.095 0.000 0.846 52 E HN 0.553 nan 8.360 nan 0.000 0.467 53 H N -1.403 117.583 119.070 -0.139 0.000 2.307 53 H HA 0.139 4.695 4.556 -0.000 0.000 0.303 53 H C -0.038 174.978 175.328 -0.521 0.000 1.073 53 H CA 1.381 57.300 56.048 -0.216 0.000 1.338 53 H CB 0.055 29.859 29.762 0.070 0.000 1.389 53 H HN 0.110 nan 8.280 nan 0.000 0.503 54 Y N -2.277 117.816 120.300 -0.346 0.000 2.728 54 Y HA 0.333 4.883 4.550 -0.000 0.000 0.330 54 Y C -1.152 174.180 175.900 -0.946 0.000 1.234 54 Y CA -1.351 56.327 58.100 -0.703 0.000 1.070 54 Y CB 1.477 39.390 38.460 -0.912 0.000 1.300 54 Y HN -0.117 nan 8.280 nan 0.000 0.467 55 F N 2.401 121.998 119.950 -0.590 0.000 2.307 55 F HA 0.380 4.907 4.527 -0.000 0.000 0.369 55 F C -1.007 174.594 175.800 -0.332 0.000 1.076 55 F CA -0.759 56.813 58.000 -0.713 0.000 1.149 55 F CB 0.255 38.708 39.000 -0.911 0.000 1.410 55 F HN 0.225 nan 8.300 nan 0.000 0.481 56 F N 3.651 123.847 119.950 0.410 0.000 2.494 56 F HA 0.320 4.847 4.527 -0.000 0.000 0.369 56 F C 0.429 176.438 175.800 0.348 0.000 1.098 56 F CA -0.659 57.553 58.000 0.354 0.000 1.154 56 F CB 0.199 39.381 39.000 0.304 0.000 1.103 56 F HN 0.062 nan 8.300 nan 0.000 0.549 57 V N 0.666 120.839 119.914 0.431 0.000 3.001 57 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 57 V C -0.315 175.939 176.094 0.268 0.000 1.099 57 V CA -1.266 61.237 62.300 0.339 0.000 0.989 57 V CB 1.825 33.879 31.823 0.385 0.000 1.040 57 V HN 0.566 nan 8.190 nan 0.000 0.434 58 N N 0.460 119.276 118.700 0.193 0.000 2.467 58 N HA 0.155 4.895 4.740 -0.000 0.000 0.262 58 N C 0.938 176.550 175.510 0.170 0.000 1.234 58 N CA 0.332 53.479 53.050 0.162 0.000 0.952 58 N CB 0.807 39.364 38.487 0.116 0.000 1.158 58 N HN 1.105 nan 8.380 nan 0.000 0.463 59 H N 1.069 120.181 119.070 0.070 0.000 2.394 59 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 59 H C 0.740 176.078 175.328 0.016 0.000 1.113 59 H CA 2.072 58.135 56.048 0.025 0.000 1.277 59 H CB 0.373 30.142 29.762 0.011 0.000 1.370 59 H HN 0.548 nan 8.280 nan 0.000 0.506 60 D N -0.101 120.329 120.400 0.049 0.000 2.149 60 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 60 D C 2.001 178.274 176.300 -0.044 0.000 0.972 60 D CA 1.191 55.182 54.000 -0.015 0.000 0.835 60 D CB -0.061 40.769 40.800 0.049 0.000 0.966 60 D HN 0.665 nan 8.370 nan 0.000 0.476 61 E N 0.212 120.417 120.200 0.009 0.000 2.058 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 61 E C 2.008 178.589 176.600 -0.032 0.000 0.997 61 E CA 0.555 56.952 56.400 -0.005 0.000 0.801 61 E CB -0.296 29.433 29.700 0.049 0.000 0.746 61 E HN 0.207 nan 8.360 nan 0.000 0.450 62 F N 2.173 122.057 119.950 -0.110 0.000 2.126 62 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 62 F C 2.086 177.764 175.800 -0.202 0.000 1.096 62 F CA 1.427 59.370 58.000 -0.094 0.000 1.255 62 F CB 0.157 39.047 39.000 -0.183 0.000 0.997 62 F HN -0.189 nan 8.300 nan 0.000 0.479 63 K N 0.477 120.810 120.400 -0.112 0.000 2.062 63 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 63 K C 1.971 178.482 176.600 -0.150 0.000 1.051 63 K CA 1.474 57.656 56.287 -0.176 0.000 0.941 63 K CB -0.632 31.722 32.500 -0.243 0.000 0.719 63 K HN 0.422 nan 8.250 nan 0.000 0.440 64 E N 0.428 120.541 120.200 -0.145 0.000 2.160 64 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 64 E C 2.060 178.531 176.600 -0.215 0.000 0.991 64 E CA 1.236 57.549 56.400 -0.146 0.000 0.810 64 E CB -0.130 29.495 29.700 -0.125 0.000 0.742 64 E HN 0.279 nan 8.360 nan 0.000 0.466 65 M N 0.163 119.570 119.600 -0.321 0.000 2.123 65 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 65 M C 2.262 178.294 176.300 -0.448 0.000 1.069 65 M CA 0.896 55.877 55.300 -0.530 0.000 1.133 65 M CB -0.159 31.849 32.600 -0.987 0.000 1.356 65 M HN 0.087 nan 8.290 nan 0.000 0.415 66 I N 0.876 121.263 120.570 -0.304 0.000 2.145 66 I HA -0.321 3.849 4.170 -0.000 0.000 0.244 66 I C 2.752 178.797 176.117 -0.120 0.000 1.075 66 I CA 2.215 63.407 61.300 -0.180 0.000 1.332 66 I CB -1.806 36.111 38.000 -0.138 0.000 1.033 66 I HN 0.413 nan 8.210 nan 0.000 0.410 67 S N 2.621 118.251 115.700 -0.117 0.000 2.353 67 S HA -0.233 4.236 4.470 -0.000 0.000 0.222 67 S C 1.838 176.383 174.600 -0.091 0.000 1.035 67 S CA 1.222 59.375 58.200 -0.079 0.000 1.025 67 S CB -0.770 62.386 63.200 -0.075 0.000 0.902 67 S HN 0.660 nan 8.310 nan 0.000 0.440 68 R N 1.209 121.626 120.500 -0.139 0.000 2.404 68 R HA 0.197 4.537 4.340 -0.000 0.000 0.236 68 R C 0.004 176.217 176.300 -0.144 0.000 1.044 68 R CA 0.684 56.703 56.100 -0.135 0.000 1.133 68 R CB -1.158 29.049 30.300 -0.156 0.000 1.142 68 R HN 0.332 nan 8.270 nan 0.000 0.512 69 D N -0.283 120.042 120.400 -0.125 0.000 2.701 69 D HA -0.238 4.402 4.640 -0.000 0.000 0.235 69 D C 0.708 176.916 176.300 -0.154 0.000 1.155 69 D CA 0.875 54.820 54.000 -0.092 0.000 0.649 69 D CB -0.671 40.100 40.800 -0.048 0.000 1.050 69 D HN 0.567 nan 8.370 nan 0.000 0.425 70 A N -0.472 122.160 122.820 -0.313 0.000 2.072 70 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 70 A C 0.647 177.961 177.584 -0.450 0.000 1.156 70 A CA 0.368 52.134 52.037 -0.452 0.000 0.701 70 A CB 0.084 18.660 19.000 -0.707 0.000 0.816 70 A HN 0.256 nan 8.150 nan 0.000 0.458 71 F N -1.268 118.589 119.950 -0.155 0.000 2.399 71 F HA 0.446 4.973 4.527 -0.000 0.000 0.334 71 F C 0.945 176.748 175.800 0.006 0.000 1.097 71 F CA -1.110 56.838 58.000 -0.087 0.000 1.076 71 F CB 1.272 40.218 39.000 -0.090 0.000 1.162 71 F HN -0.053 nan 8.300 nan 0.000 0.495 72 L N 1.277 122.653 121.223 0.256 0.000 2.240 72 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 72 L C -0.019 176.939 176.870 0.146 0.000 1.106 72 L CA 1.231 56.159 54.840 0.147 0.000 0.793 72 L CB -0.525 41.603 42.059 0.116 0.000 0.927 72 L HN 0.778 nan 8.230 nan 0.000 0.446 73 E N -1.691 118.630 120.200 0.202 0.000 2.401 73 E HA 0.375 4.725 4.350 -0.000 0.000 0.283 73 E C -0.965 175.738 176.600 0.172 0.000 1.053 73 E CA -0.876 55.606 56.400 0.137 0.000 0.842 73 E CB 0.566 30.288 29.700 0.037 0.000 1.222 73 E HN 0.171 nan 8.360 nan 0.000 0.429 74 H N -0.057 119.027 119.070 0.024 0.000 2.981 74 H HA 0.940 5.496 4.556 -0.000 0.000 0.327 74 H C -1.691 173.670 175.328 0.055 0.000 1.342 74 H CA -0.763 55.301 56.048 0.027 0.000 1.123 74 H CB 1.102 30.881 29.762 0.029 0.000 1.851 74 H HN 1.266 nan 8.280 nan 0.000 0.531 75 A N 1.060 123.934 122.820 0.090 0.000 2.594 75 A HA 0.353 4.673 4.320 -0.000 0.000 0.296 75 A C -1.334 176.217 177.584 -0.056 0.000 1.056 75 A CA -0.616 51.383 52.037 -0.063 0.000 0.693 75 A CB 1.893 20.808 19.000 -0.142 0.000 1.278 75 A HN 0.776 nan 8.150 nan 0.000 0.408 76 E N 1.350 121.416 120.200 -0.224 0.000 2.115 76 E HA 0.538 4.888 4.350 -0.000 0.000 0.282 76 E C -1.303 175.137 176.600 -0.266 0.000 0.987 76 E CA -0.359 55.767 56.400 -0.457 0.000 0.797 76 E CB 1.040 30.296 29.700 -0.740 0.000 1.086 76 E HN 0.426 nan 8.360 nan 0.000 0.397 77 V N 7.061 126.873 119.914 -0.171 0.000 2.384 77 V HA 0.175 4.295 4.120 -0.000 0.000 0.287 77 V C 0.039 176.084 176.094 -0.081 0.000 1.020 77 V CA -0.705 61.402 62.300 -0.323 0.000 0.850 77 V CB 0.539 32.035 31.823 -0.544 0.000 0.987 77 V HN 0.819 nan 8.190 nan 0.000 0.436 78 F N 3.651 123.581 119.950 -0.034 0.000 2.317 78 F HA -0.162 4.365 4.527 0.000 0.000 0.143 78 F C 1.034 176.825 175.800 -0.015 0.000 1.075 78 F CA 0.280 58.267 58.000 -0.022 0.000 0.767 78 F CB -1.441 37.555 39.000 -0.007 0.000 0.612 78 F HN 0.911 nan 8.300 nan 0.000 0.807 79 G N 0.980 109.897 108.800 0.195 0.000 2.659 79 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.202 79 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.202 79 G C -0.268 174.665 174.900 0.055 0.000 1.186 79 G CA 0.006 45.173 45.100 0.111 0.000 0.783 79 G HN 0.712 nan 8.290 nan 0.000 0.521 80 N N -0.495 118.247 118.700 0.071 0.000 2.471 80 N HA 0.702 5.442 4.740 -0.000 0.000 0.288 80 N C -1.204 174.156 175.510 -0.250 0.000 1.220 80 N CA -0.590 52.434 53.050 -0.043 0.000 0.893 80 N CB 0.961 39.388 38.487 -0.100 0.000 1.256 80 N HN 0.267 nan 8.380 nan 0.000 0.534 81 Y N -0.043 119.952 120.300 -0.509 0.000 2.361 81 Y HA 0.453 5.003 4.550 -0.000 0.000 0.332 81 Y C -0.825 174.555 175.900 -0.867 0.000 1.101 81 Y CA -0.179 57.449 58.100 -0.788 0.000 1.137 81 Y CB 0.833 38.250 38.460 -1.740 0.000 1.207 81 Y HN 0.403 nan 8.280 nan 0.000 0.463 82 Y N 0.468 120.691 120.300 -0.128 0.000 2.406 82 Y HA 0.718 5.268 4.550 -0.000 0.000 0.340 82 Y C 0.302 176.332 175.900 0.216 0.000 0.975 82 Y CA -1.177 56.984 58.100 0.103 0.000 1.056 82 Y CB 2.439 40.930 38.460 0.051 0.000 1.210 82 Y HN 0.697 nan 8.280 nan 0.000 0.448 83 G N 0.356 109.316 108.800 0.267 0.000 2.718 83 G HA2 0.512 4.471 3.960 -0.000 0.000 0.295 83 G HA3 0.512 4.471 3.960 -0.000 0.000 0.295 83 G C -1.532 173.390 174.900 0.036 0.000 1.421 83 G CA -0.935 44.035 45.100 -0.217 0.000 0.902 83 G HN 0.340 nan 8.290 nan 0.000 0.501 84 T N 1.006 115.641 114.554 0.136 0.000 2.929 84 T HA 0.401 4.751 4.350 -0.000 0.000 0.331 84 T C 0.611 175.558 174.700 0.411 0.000 1.120 84 T CA -0.131 62.136 62.100 0.278 0.000 0.973 84 T CB 0.929 69.903 68.868 0.177 0.000 1.036 84 T HN 0.654 nan 8.240 nan 0.000 0.502 85 S N 2.486 118.497 115.700 0.519 0.000 2.555 85 S HA -0.006 4.464 4.470 -0.000 0.000 0.293 85 S C 1.781 176.485 174.600 0.174 0.000 1.248 85 S CA -0.500 57.885 58.200 0.309 0.000 1.096 85 S CB 0.200 63.579 63.200 0.298 0.000 0.881 85 S HN 0.785 nan 8.310 nan 0.000 0.498 86 R N 4.066 124.615 120.500 0.082 0.000 2.152 86 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 86 R C 1.837 178.159 176.300 0.037 0.000 1.117 86 R CA 2.084 58.216 56.100 0.054 0.000 0.981 86 R CB -0.316 29.994 30.300 0.017 0.000 0.870 86 R HN 0.773 nan 8.270 nan 0.000 0.451 87 E N 0.110 120.319 120.200 0.015 0.000 2.158 87 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 87 E C 1.773 178.414 176.600 0.068 0.000 0.982 87 E CA 0.833 57.243 56.400 0.017 0.000 0.823 87 E CB -0.042 29.643 29.700 -0.024 0.000 0.766 87 E HN 0.516 nan 8.360 nan 0.000 0.468 88 A N 1.060 123.958 122.820 0.130 0.000 1.873 88 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 88 A C 1.985 179.656 177.584 0.145 0.000 1.186 88 A CA 0.956 53.112 52.037 0.198 0.000 0.616 88 A CB -0.299 18.915 19.000 0.356 0.000 0.823 88 A HN 0.271 nan 8.150 nan 0.000 0.442 89 I N -0.001 120.643 120.570 0.123 0.000 2.439 89 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 89 I C 2.206 178.363 176.117 0.065 0.000 1.139 89 I CA 1.156 62.509 61.300 0.088 0.000 1.438 89 I CB -1.277 36.771 38.000 0.080 0.000 1.085 89 I HN 0.492 nan 8.210 nan 0.000 0.427 90 E N 0.193 120.428 120.200 0.058 0.000 2.150 90 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 90 E C 2.129 178.755 176.600 0.043 0.000 0.985 90 E CA 0.815 57.240 56.400 0.041 0.000 0.814 90 E CB 0.171 29.888 29.700 0.028 0.000 0.752 90 E HN 0.497 nan 8.360 nan 0.000 0.466 91 Q N -0.299 119.533 119.800 0.053 0.000 2.083 91 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 91 Q C 2.318 178.351 176.000 0.056 0.000 0.969 91 Q CA 1.343 57.177 55.803 0.051 0.000 0.838 91 Q CB 0.202 28.977 28.738 0.060 0.000 0.900 91 Q HN 0.233 nan 8.270 nan 0.000 0.436 92 V N 1.405 121.358 119.914 0.066 0.000 2.307 92 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 92 V C 2.272 178.402 176.094 0.059 0.000 1.045 92 V CA 1.416 63.756 62.300 0.066 0.000 1.024 92 V CB -0.556 31.310 31.823 0.072 0.000 0.651 92 V HN 0.340 nan 8.190 nan 0.000 0.449 93 L N 0.383 121.638 121.223 0.053 0.000 2.187 93 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 93 L C 2.586 179.479 176.870 0.039 0.000 1.100 93 L CA 1.393 56.259 54.840 0.044 0.000 0.765 93 L CB -0.754 41.325 42.059 0.032 0.000 0.904 93 L HN 0.384 nan 8.230 nan 0.000 0.437 94 A N -0.306 122.537 122.820 0.038 0.000 2.119 94 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 94 A C 2.165 179.769 177.584 0.032 0.000 1.153 94 A CA 1.669 53.725 52.037 0.032 0.000 0.692 94 A CB -0.627 18.391 19.000 0.029 0.000 0.799 94 A HN 0.491 nan 8.150 nan 0.000 0.458 95 T N -4.758 109.821 114.554 0.041 0.000 3.163 95 T HA 0.420 4.770 4.350 -0.000 0.000 0.252 95 T C 1.195 175.923 174.700 0.047 0.000 1.056 95 T CA 0.961 63.086 62.100 0.042 0.000 0.947 95 T CB -0.113 68.785 68.868 0.052 0.000 1.016 95 T HN 1.602 nan 8.240 nan 0.000 0.554 96 G N 0.586 109.413 108.800 0.045 0.000 2.136 96 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 96 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 96 G C -0.017 174.928 174.900 0.075 0.000 0.989 96 G CA -0.003 45.127 45.100 0.050 0.000 0.682 96 G HN 0.696 nan 8.290 nan 0.000 0.522 97 V N 0.750 120.713 119.914 0.082 0.000 2.644 97 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 97 V C 0.123 176.284 176.094 0.111 0.000 1.053 97 V CA -0.767 61.593 62.300 0.101 0.000 0.987 97 V CB 1.716 33.597 31.823 0.096 0.000 1.006 97 V HN 0.231 nan 8.190 nan 0.000 0.472 98 D N 2.365 122.856 120.400 0.152 0.000 2.225 98 D HA 0.449 5.089 4.640 -0.000 0.000 0.248 98 D C -0.536 175.909 176.300 0.242 0.000 1.096 98 D CA 0.062 54.189 54.000 0.212 0.000 0.863 98 D CB 1.878 42.869 40.800 0.318 0.000 1.156 98 D HN 0.230 nan 8.370 nan 0.000 0.450 99 V N 3.177 123.200 119.914 0.181 0.000 2.459 99 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 99 V C -0.403 175.772 176.094 0.135 0.000 1.029 99 V CA -0.816 61.591 62.300 0.179 0.000 0.874 99 V CB 1.157 33.035 31.823 0.092 0.000 0.985 99 V HN 0.312 nan 8.190 nan 0.000 0.438 100 F N 4.522 124.529 119.950 0.094 0.000 2.411 100 F HA 0.567 5.094 4.527 -0.000 0.000 0.352 100 F C -0.018 175.815 175.800 0.054 0.000 1.123 100 F CA -0.473 57.583 58.000 0.095 0.000 1.044 100 F CB 1.466 40.480 39.000 0.023 0.000 1.135 100 F HN 0.257 nan 8.300 nan 0.000 0.461 101 L N 4.448 125.759 121.223 0.147 0.000 2.298 101 L HA 0.370 4.709 4.340 -0.000 0.000 0.284 101 L C -0.744 176.195 176.870 0.115 0.000 1.013 101 L CA -0.580 54.325 54.840 0.107 0.000 0.824 101 L CB 0.883 42.986 42.059 0.073 0.000 1.221 101 L HN 0.454 nan 8.230 nan 0.000 0.418 102 D N 6.951 127.403 120.400 0.086 0.000 2.347 102 D HA 0.447 5.087 4.640 -0.000 0.000 0.235 102 D C -0.589 175.742 176.300 0.051 0.000 1.149 102 D CA -0.036 54.006 54.000 0.069 0.000 0.850 102 D CB 0.605 41.426 40.800 0.035 0.000 1.061 102 D HN 0.453 nan 8.370 nan 0.000 0.487 103 I N -0.064 120.548 120.570 0.071 0.000 3.195 103 I HA 0.441 4.611 4.170 -0.000 0.000 0.313 103 I C -0.254 175.910 176.117 0.080 0.000 1.237 103 I CA -1.152 60.179 61.300 0.050 0.000 0.963 103 I CB 1.932 39.958 38.000 0.043 0.000 1.278 103 I HN 0.114 nan 8.210 nan 0.000 0.460 104 D N 2.059 122.474 120.400 0.025 0.000 2.383 104 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 104 D C 1.047 177.398 176.300 0.086 0.000 1.170 104 D CA -0.567 53.468 54.000 0.058 0.000 0.977 104 D CB 0.953 41.701 40.800 -0.087 0.000 1.120 104 D HN 0.946 nan 8.370 nan 0.000 0.481 105 W N 0.498 121.894 121.300 0.161 0.000 2.350 105 W HA -0.216 4.444 4.660 0.000 0.000 0.289 105 W C 1.370 177.861 176.519 -0.046 0.000 1.215 105 W CA 0.644 58.070 57.345 0.135 0.000 1.236 105 W CB -1.046 28.436 29.460 0.037 0.000 1.130 105 W HN 0.400 nan 8.180 nan 0.000 0.541 106 Q N 0.962 120.066 119.800 -1.160 0.000 1.967 106 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 106 Q C 2.864 178.606 176.000 -0.430 0.000 0.985 106 Q CA 2.100 57.272 55.803 -1.052 0.000 0.839 106 Q CB -1.105 26.951 28.738 -1.135 0.000 0.906 106 Q HN 0.393 nan 8.270 nan 0.000 0.423 107 G N 0.739 109.349 108.800 -0.317 0.000 2.462 107 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 107 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 107 G C 1.483 176.333 174.900 -0.082 0.000 1.121 107 G CA 0.956 45.962 45.100 -0.157 0.000 0.758 107 G HN 0.410 nan 8.290 nan 0.000 0.559 108 A N 0.563 123.355 122.820 -0.046 0.000 1.865 108 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 108 A C 2.328 179.874 177.584 -0.064 0.000 1.191 108 A CA 1.972 54.010 52.037 0.001 0.000 0.623 108 A CB -0.557 18.504 19.000 0.102 0.000 0.826 108 A HN 0.440 nan 8.150 nan 0.000 0.444 109 Q N -0.703 119.049 119.800 -0.080 0.000 2.096 109 Q HA -0.266 4.073 4.340 -0.000 0.000 0.204 109 Q C 2.392 178.350 176.000 -0.069 0.000 0.982 109 Q CA 1.865 57.622 55.803 -0.076 0.000 0.850 109 Q CB -0.269 28.438 28.738 -0.052 0.000 0.901 109 Q HN 0.779 nan 8.270 nan 0.000 0.422 110 Q N 0.229 119.983 119.800 -0.078 0.000 2.020 110 Q HA -0.150 4.189 4.340 -0.000 0.000 0.202 110 Q C 2.213 178.194 176.000 -0.033 0.000 0.982 110 Q CA 1.203 56.973 55.803 -0.055 0.000 0.838 110 Q CB -0.159 28.543 28.738 -0.061 0.000 0.899 110 Q HN 0.441 nan 8.270 nan 0.000 0.423 111 I N 0.489 121.043 120.570 -0.027 0.000 2.179 111 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 111 I C 2.652 178.752 176.117 -0.029 0.000 1.088 111 I CA 1.111 62.404 61.300 -0.012 0.000 1.357 111 I CB -0.414 37.587 38.000 0.002 0.000 1.051 111 I HN 0.187 nan 8.210 nan 0.000 0.409 112 R N 0.792 121.264 120.500 -0.045 0.000 2.200 112 R HA -0.253 4.087 4.340 -0.000 0.000 0.234 112 R C 2.223 178.490 176.300 -0.054 0.000 1.127 112 R CA 1.567 57.632 56.100 -0.058 0.000 0.989 112 R CB -0.030 30.216 30.300 -0.091 0.000 0.869 112 R HN 0.312 nan 8.270 nan 0.000 0.459 113 Q N 0.766 120.537 119.800 -0.047 0.000 2.089 113 Q HA -0.030 4.310 4.340 -0.000 0.000 0.195 113 Q C 1.260 177.235 176.000 -0.042 0.000 0.963 113 Q CA 1.602 57.379 55.803 -0.043 0.000 0.834 113 Q CB 0.258 28.974 28.738 -0.036 0.000 0.906 113 Q HN 0.195 nan 8.270 nan 0.000 0.452 114 K N -0.653 119.728 120.400 -0.033 0.000 2.486 114 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 114 K C -0.123 176.450 176.600 -0.045 0.000 1.033 114 K CA 0.431 56.700 56.287 -0.030 0.000 1.004 114 K CB 0.303 32.798 32.500 -0.009 0.000 0.798 114 K HN 0.243 nan 8.250 nan 0.000 0.495 115 M N 1.113 120.681 119.600 -0.052 0.000 2.152 115 M HA 0.121 4.601 4.480 -0.000 0.000 0.215 115 M C -2.189 174.067 176.300 -0.073 0.000 0.987 115 M CA -1.167 54.092 55.300 -0.068 0.000 0.933 115 M CB 2.091 34.669 32.600 -0.037 0.000 2.430 115 M HN -0.204 nan 8.290 nan 0.000 0.373 116 P HA -0.157 nan 4.420 nan 0.000 0.222 116 P C 0.783 178.085 177.300 0.004 0.000 1.147 116 P CA 1.476 64.526 63.100 -0.084 0.000 0.790 116 P CB 0.083 31.709 31.700 -0.123 0.000 0.780 117 H N 0.176 119.215 119.070 -0.050 0.000 2.529 117 H HA 0.261 4.817 4.556 -0.000 0.000 0.277 117 H C 1.167 176.438 175.328 -0.094 0.000 0.999 117 H CA -0.151 55.860 56.048 -0.061 0.000 1.256 117 H CB -0.840 28.888 29.762 -0.057 0.000 1.402 117 H HN 0.129 nan 8.280 nan 0.000 0.566 118 A N 1.934 124.764 122.820 0.017 0.000 2.483 118 A HA 0.230 4.550 4.320 -0.000 0.000 0.238 118 A C 0.593 178.126 177.584 -0.085 0.000 1.070 118 A CA -0.090 51.898 52.037 -0.083 0.000 0.770 118 A CB 0.418 19.378 19.000 -0.067 0.000 1.008 118 A HN 0.174 nan 8.150 nan 0.000 0.497 119 R N 0.636 121.031 120.500 -0.175 0.000 2.668 119 R HA 0.612 4.952 4.340 -0.000 0.000 0.279 119 R C -0.539 175.814 176.300 0.087 0.000 0.976 119 R CA -0.231 55.854 56.100 -0.024 0.000 0.978 119 R CB 1.724 31.989 30.300 -0.058 0.000 1.133 119 R HN 0.887 nan 8.270 nan 0.000 0.484 120 S N 1.224 117.073 115.700 0.248 0.000 2.538 120 S HA 0.669 5.139 4.470 -0.000 0.000 0.288 120 S C -0.178 174.763 174.600 0.567 0.000 1.108 120 S CA -0.859 57.560 58.200 0.366 0.000 0.971 120 S CB 1.401 64.739 63.200 0.231 0.000 1.041 120 S HN 0.470 nan 8.310 nan 0.000 0.483 121 I N 2.488 123.381 120.570 0.537 0.000 2.465 121 I HA 0.519 4.688 4.170 -0.000 0.000 0.291 121 I C -1.334 174.940 176.117 0.262 0.000 1.014 121 I CA -0.681 60.873 61.300 0.423 0.000 1.093 121 I CB 1.843 39.994 38.000 0.252 0.000 1.267 121 I HN 0.692 nan 8.210 nan 0.000 0.431 122 F N 6.798 126.748 119.950 0.000 0.000 2.467 122 F HA 0.627 5.154 4.527 0.000 0.000 0.336 122 F C -0.702 175.049 175.800 -0.080 0.000 1.123 122 F CA -0.620 57.226 58.000 -0.257 0.000 0.964 122 F CB 1.187 39.920 39.000 -0.445 0.000 1.136 122 F HN 0.164 nan 8.300 nan 0.000 0.447 123 I N 6.238 126.522 120.570 -0.477 0.000 2.392 123 I HA 0.423 4.592 4.170 -0.000 0.000 0.295 123 I C -0.729 175.246 176.117 -0.236 0.000 0.985 123 I CA -0.257 60.901 61.300 -0.236 0.000 1.221 123 I CB 1.480 39.359 38.000 -0.202 0.000 1.366 123 I HN 0.447 nan 8.210 nan 0.000 0.467 124 L N 7.060 128.260 121.223 -0.037 0.000 2.323 124 L HA 0.653 4.993 4.340 -0.000 0.000 0.265 124 L C -2.356 174.509 176.870 -0.009 0.000 1.012 124 L CA -1.827 53.021 54.840 0.014 0.000 0.820 124 L CB 2.580 44.680 42.059 0.068 0.000 1.334 124 L HN 0.350 nan 8.230 nan 0.000 0.427 125 P HA 0.193 nan 4.420 nan 0.000 0.276 125 P C -2.379 174.918 177.300 -0.004 0.000 1.244 125 P CA -1.469 61.630 63.100 -0.002 0.000 0.801 125 P CB 0.633 32.334 31.700 0.002 0.000 1.006 126 P HA -0.047 nan 4.420 nan 0.000 0.225 126 P C 0.163 177.457 177.300 -0.009 0.000 1.156 126 P CA 0.959 64.055 63.100 -0.006 0.000 0.787 126 P CB 0.288 31.988 31.700 0.000 0.000 0.802 127 S N -2.864 112.832 115.700 -0.007 0.000 2.636 127 S HA 0.327 4.797 4.470 -0.000 0.000 0.266 127 S C 0.496 175.093 174.600 -0.006 0.000 1.147 127 S CA -0.896 57.299 58.200 -0.009 0.000 0.815 127 S CB 1.608 64.803 63.200 -0.007 0.000 1.119 127 S HN -0.210 nan 8.310 nan 0.000 0.470 128 K N -0.014 120.382 120.400 -0.007 0.000 2.103 128 K HA 0.206 4.526 4.320 -0.000 0.000 0.204 128 K C 1.736 178.335 176.600 -0.001 0.000 1.052 128 K CA 1.253 57.538 56.287 -0.004 0.000 0.945 128 K CB -0.428 32.069 32.500 -0.005 0.000 0.722 128 K HN 0.655 nan 8.250 nan 0.000 0.443 129 I N 0.854 121.423 120.570 -0.002 0.000 2.163 129 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 129 I C 2.315 178.433 176.117 0.001 0.000 1.085 129 I CA 1.271 62.571 61.300 -0.001 0.000 1.347 129 I CB -0.234 37.765 38.000 -0.001 0.000 1.044 129 I HN 0.229 nan 8.210 nan 0.000 0.408 130 E N 1.212 121.413 120.200 0.001 0.000 2.106 130 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 130 E C 1.956 178.558 176.600 0.004 0.000 0.984 130 E CA 1.084 57.486 56.400 0.003 0.000 0.806 130 E CB -0.276 29.426 29.700 0.004 0.000 0.750 130 E HN 0.315 nan 8.360 nan 0.000 0.458 131 L N 1.194 122.419 121.223 0.004 0.000 2.017 131 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 131 L C 1.992 178.866 176.870 0.007 0.000 1.073 131 L CA 2.491 57.334 54.840 0.006 0.000 0.745 131 L CB -0.961 41.102 42.059 0.008 0.000 0.894 131 L HN 0.265 nan 8.230 nan 0.000 0.432 132 D N -0.410 119.993 120.400 0.006 0.000 2.087 132 D HA -0.313 4.327 4.640 -0.000 0.000 0.192 132 D C 2.299 178.602 176.300 0.005 0.000 0.993 132 D CA 1.770 55.773 54.000 0.006 0.000 0.828 132 D CB -0.120 40.683 40.800 0.004 0.000 0.968 132 D HN 0.420 nan 8.370 nan 0.000 0.448 133 R N 0.300 120.802 120.500 0.003 0.000 2.096 133 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 133 R C 2.689 178.990 176.300 0.001 0.000 1.139 133 R CA 1.410 57.511 56.100 0.001 0.000 0.952 133 R CB -0.041 30.259 30.300 -0.000 0.000 0.854 133 R HN 0.158 nan 8.270 nan 0.000 0.436 134 R N 0.096 120.597 120.500 0.002 0.000 2.075 134 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 134 R C 2.459 178.761 176.300 0.003 0.000 1.126 134 R CA 1.381 57.481 56.100 0.001 0.000 0.963 134 R CB -0.330 29.972 30.300 0.004 0.000 0.858 134 R HN 0.280 nan 8.270 nan 0.000 0.435 135 L N 0.378 121.605 121.223 0.006 0.000 2.017 135 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 135 L C 2.428 179.304 176.870 0.009 0.000 1.073 135 L CA 1.377 56.223 54.840 0.010 0.000 0.745 135 L CB -0.329 41.738 42.059 0.013 0.000 0.894 135 L HN 0.151 nan 8.230 nan 0.000 0.432 136 R N -0.009 120.495 120.500 0.007 0.000 2.303 136 R HA -0.102 4.238 4.340 -0.000 0.000 0.225 136 R C 1.575 177.877 176.300 0.003 0.000 1.114 136 R CA 0.466 56.569 56.100 0.005 0.000 1.007 136 R CB -0.616 29.687 30.300 0.004 0.000 0.861 136 R HN 0.569 nan 8.270 nan 0.000 0.471 137 G N 1.537 110.338 108.800 0.002 0.000 2.702 137 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.342 137 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.342 137 G C 0.276 175.174 174.900 -0.004 0.000 1.258 137 G CA 0.926 46.025 45.100 -0.002 0.000 0.990 137 G HN 0.401 nan 8.290 nan 0.000 0.548 143 E N 1.261 121.466 120.200 0.008 0.000 2.284 143 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 143 E C 1.124 177.730 176.600 0.010 0.000 1.008 143 E CA 1.706 58.111 56.400 0.008 0.000 0.829 143 E CB -0.054 29.650 29.700 0.006 0.000 0.744 143 E HN 0.741 nan 8.360 nan 0.000 0.491 144 E N -0.160 120.046 120.200 0.010 0.000 2.072 144 E HA -0.077 4.272 4.350 -0.000 0.000 0.190 144 E C 2.242 178.851 176.600 0.015 0.000 0.982 144 E CA 0.533 56.940 56.400 0.012 0.000 0.803 144 E CB -0.242 29.465 29.700 0.012 0.000 0.755 144 E HN 0.029 nan 8.360 nan 0.000 0.453 145 V N 1.230 121.154 119.914 0.016 0.000 2.427 145 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 145 V C 2.054 178.160 176.094 0.020 0.000 1.051 145 V CA 1.068 63.380 62.300 0.019 0.000 1.048 145 V CB -0.403 31.431 31.823 0.019 0.000 0.666 145 V HN 0.251 nan 8.190 nan 0.000 0.456 146 I N 0.953 121.533 120.570 0.017 0.000 2.142 146 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 146 I C 2.783 178.910 176.117 0.018 0.000 1.078 146 I CA 2.043 63.353 61.300 0.016 0.000 1.343 146 I CB -1.711 36.297 38.000 0.012 0.000 1.046 146 I HN 0.316 nan 8.210 nan 0.000 0.405 147 A N 0.411 123.241 122.820 0.016 0.000 1.986 147 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 147 A C 2.459 180.055 177.584 0.020 0.000 1.171 147 A CA 2.093 54.140 52.037 0.016 0.000 0.640 147 A CB -0.606 18.402 19.000 0.013 0.000 0.811 147 A HN 0.445 nan 8.150 nan 0.000 0.451 148 K N -0.734 119.679 120.400 0.023 0.000 2.021 148 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 148 K C 2.324 178.944 176.600 0.033 0.000 1.047 148 K CA 0.863 57.167 56.287 0.029 0.000 0.943 148 K CB -0.172 32.346 32.500 0.031 0.000 0.725 148 K HN 0.425 nan 8.250 nan 0.000 0.439 149 R N 0.182 120.702 120.500 0.033 0.000 2.105 149 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 149 R C 2.326 178.648 176.300 0.035 0.000 1.135 149 R CA 1.655 57.777 56.100 0.036 0.000 0.967 149 R CB -0.324 29.996 30.300 0.032 0.000 0.861 149 R HN 0.242 nan 8.270 nan 0.000 0.442 150 M N 0.742 120.359 119.600 0.028 0.000 2.159 150 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 150 M C 2.057 178.373 176.300 0.028 0.000 1.063 150 M CA 1.732 57.047 55.300 0.025 0.000 1.110 150 M CB -0.214 32.396 32.600 0.018 0.000 1.374 150 M HN 0.106 nan 8.290 nan 0.000 0.411 151 A N -0.632 122.204 122.820 0.028 0.000 1.898 151 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 151 A C 2.176 179.784 177.584 0.039 0.000 1.181 151 A CA 1.759 53.813 52.037 0.027 0.000 0.620 151 A CB -0.926 18.090 19.000 0.026 0.000 0.819 151 A HN 0.722 nan 8.150 nan 0.000 0.442 152 Q N -0.529 119.302 119.800 0.052 0.000 2.170 152 Q HA -0.108 4.231 4.340 -0.000 0.000 0.203 152 Q C 2.104 178.156 176.000 0.087 0.000 0.976 152 Q CA 1.374 57.222 55.803 0.075 0.000 0.858 152 Q CB -0.292 28.491 28.738 0.076 0.000 0.907 152 Q HN 0.619 nan 8.270 nan 0.000 0.433 153 A N -0.174 122.688 122.820 0.069 0.000 1.873 153 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 153 A C 2.166 179.794 177.584 0.074 0.000 1.186 153 A CA 1.372 53.455 52.037 0.075 0.000 0.616 153 A CB -0.671 18.361 19.000 0.053 0.000 0.823 153 A HN 0.284 nan 8.150 nan 0.000 0.442 154 V N 0.191 120.131 119.914 0.043 0.000 2.392 154 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 154 V C 3.003 179.091 176.094 -0.009 0.000 1.059 154 V CA 1.863 64.175 62.300 0.019 0.000 1.051 154 V CB -1.461 30.363 31.823 0.001 0.000 0.658 154 V HN 0.615 nan 8.190 nan 0.000 0.455 155 A N 0.244 123.063 122.820 -0.002 0.000 1.851 155 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 155 A C 2.218 179.749 177.584 -0.089 0.000 1.195 155 A CA 2.226 54.230 52.037 -0.054 0.000 0.622 155 A CB -0.687 18.333 19.000 0.033 0.000 0.831 155 A HN 0.531 nan 8.150 nan 0.000 0.444 156 E N -0.127 120.125 120.200 0.087 0.000 2.086 156 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 156 E C 1.974 178.732 176.600 0.263 0.000 1.012 156 E CA 2.098 58.643 56.400 0.242 0.000 0.812 156 E CB -0.385 29.505 29.700 0.317 0.000 0.743 156 E HN 0.626 nan 8.360 nan 0.000 0.453 157 M N -0.187 119.544 119.600 0.219 0.000 2.446 157 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 157 M C 2.060 178.365 176.300 0.009 0.000 1.066 157 M CA 0.985 56.420 55.300 0.225 0.000 1.087 157 M CB -0.003 32.706 32.600 0.182 0.000 1.406 157 M HN 0.008 nan 8.290 nan 0.000 0.459 158 S N -0.658 114.927 115.700 -0.192 0.000 2.419 158 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 158 S C 1.353 175.629 174.600 -0.541 0.000 1.016 158 S CA 0.894 58.866 58.200 -0.379 0.000 0.974 158 S CB -0.483 62.338 63.200 -0.631 0.000 0.786 158 S HN 0.536 nan 8.310 nan 0.000 0.492 159 H N 0.202 119.098 119.070 -0.289 0.000 2.533 159 H HA 0.083 4.639 4.556 -0.000 0.000 0.271 159 H C 1.702 176.820 175.328 -0.350 0.000 1.000 159 H CA 0.459 56.342 56.048 -0.275 0.000 1.149 159 H CB -0.458 29.235 29.762 -0.114 0.000 1.375 159 H HN 0.715 nan 8.280 nan 0.000 0.582 160 Y N 1.162 121.105 120.300 -0.594 0.000 2.139 160 Y HA -0.216 4.334 4.550 -0.001 0.000 0.282 160 Y C 2.426 178.185 175.900 -0.236 0.000 1.179 160 Y CA 1.090 58.623 58.100 -0.945 0.000 1.161 160 Y CB -0.768 37.214 38.460 -0.796 0.000 0.970 160 Y HN 0.059 nan 8.280 nan 0.000 0.511 161 A N 0.666 122.753 122.820 -1.222 0.000 2.125 161 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 161 A C 1.969 179.414 177.584 -0.233 0.000 1.156 161 A CA 1.503 53.123 52.037 -0.697 0.000 0.671 161 A CB -0.785 17.728 19.000 -0.812 0.000 0.794 161 A HN 0.722 nan 8.150 nan 0.000 0.459 162 E N -1.589 118.530 120.200 -0.134 0.000 2.347 162 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 162 E C -0.343 176.174 176.600 -0.139 0.000 1.008 162 E CA 0.144 56.477 56.400 -0.113 0.000 0.852 162 E CB -0.046 29.582 29.700 -0.120 0.000 0.783 162 E HN 0.763 nan 8.360 nan 0.000 0.505 163 Y N 0.690 120.980 120.300 -0.017 0.000 2.334 163 Y HA 0.024 4.574 4.550 -0.000 0.000 0.325 163 Y C 1.427 177.355 175.900 0.047 0.000 1.308 163 Y CA -0.458 57.691 58.100 0.082 0.000 1.389 163 Y CB 0.556 39.145 38.460 0.215 0.000 1.328 163 Y HN -0.164 nan 8.280 nan 0.000 0.532 164 D N -0.383 120.146 120.400 0.215 0.000 2.149 164 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 164 D C -0.547 175.650 176.300 -0.171 0.000 0.967 164 D CA 1.490 55.476 54.000 -0.023 0.000 0.848 164 D CB 0.081 40.860 40.800 -0.035 0.000 0.998 164 D HN 0.374 nan 8.370 nan 0.000 0.474 165 Y N -0.388 120.046 120.300 0.223 0.000 2.485 165 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 165 Y C -0.379 175.650 175.900 0.214 0.000 0.998 165 Y CA -1.167 57.044 58.100 0.185 0.000 1.059 165 Y CB 1.934 40.490 38.460 0.160 0.000 1.234 165 Y HN -0.252 nan 8.280 nan 0.000 0.461 166 L N 3.984 125.401 121.223 0.324 0.000 2.376 166 L HA 0.646 4.985 4.340 -0.000 0.000 0.275 166 L C -1.518 175.459 176.870 0.178 0.000 0.987 166 L CA -0.492 54.502 54.840 0.258 0.000 0.828 166 L CB 0.910 43.096 42.059 0.212 0.000 1.249 166 L HN 0.569 nan 8.230 nan 0.000 0.409 167 I N 5.450 126.100 120.570 0.133 0.000 2.404 167 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 167 I C -0.698 175.437 176.117 0.030 0.000 0.992 167 I CA -0.935 60.400 61.300 0.059 0.000 1.149 167 I CB 2.047 40.055 38.000 0.013 0.000 1.315 167 I HN 0.247 nan 8.210 nan 0.000 0.446 168 V N 6.113 126.036 119.914 0.014 0.000 2.318 168 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 168 V C 0.464 176.549 176.094 -0.014 0.000 1.030 168 V CA -0.634 61.666 62.300 0.000 0.000 0.844 168 V CB 1.071 32.893 31.823 -0.002 0.000 1.015 168 V HN 0.631 nan 8.190 nan 0.000 0.460 169 N N 4.269 122.957 118.700 -0.019 0.000 2.895 169 N HA -0.001 4.738 4.740 -0.000 0.000 0.277 169 N C 0.624 176.138 175.510 0.006 0.000 1.185 169 N CA 0.226 53.265 53.050 -0.018 0.000 1.106 169 N CB 0.468 38.947 38.487 -0.013 0.000 1.422 169 N HN 0.723 nan 8.380 nan 0.000 0.521 170 D N 0.750 121.152 120.400 0.004 0.000 2.178 170 D HA -0.086 4.554 4.640 -0.000 0.000 0.217 170 D C -0.359 175.960 176.300 0.033 0.000 0.992 170 D CA 0.831 54.839 54.000 0.013 0.000 0.895 170 D CB 0.197 41.001 40.800 0.005 0.000 1.031 170 D HN 0.467 nan 8.370 nan 0.000 0.453 171 D N -0.483 119.934 120.400 0.029 0.000 2.233 171 D HA -0.023 4.617 4.640 -0.000 0.000 0.240 171 D C 0.985 177.332 176.300 0.077 0.000 1.074 171 D CA -0.571 53.464 54.000 0.058 0.000 0.838 171 D CB 1.018 41.840 40.800 0.037 0.000 1.124 171 D HN -0.037 nan 8.370 nan 0.000 0.475 172 F N 4.043 123.978 119.950 -0.025 0.000 2.043 172 F HA -0.280 4.247 4.527 0.000 0.000 0.297 172 F C 1.816 177.595 175.800 -0.033 0.000 1.118 172 F CA 1.830 59.811 58.000 -0.031 0.000 1.202 172 F CB 0.014 38.995 39.000 -0.033 0.000 0.965 172 F HN 0.449 nan 8.300 nan 0.000 0.482 173 D N -0.451 120.001 120.400 0.087 0.000 2.127 173 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 173 D C 2.191 178.417 176.300 -0.124 0.000 1.000 173 D CA 2.508 56.488 54.000 -0.033 0.000 0.839 173 D CB -0.590 40.239 40.800 0.047 0.000 0.955 173 D HN 0.325 nan 8.370 nan 0.000 0.446 174 T N 1.111 115.623 114.554 -0.071 0.000 2.653 174 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 174 T C 1.986 176.613 174.700 -0.122 0.000 1.035 174 T CA 1.981 64.037 62.100 -0.073 0.000 1.154 174 T CB -0.414 68.431 68.868 -0.039 0.000 0.862 174 T HN 0.255 nan 8.240 nan 0.000 0.441 175 A N 1.162 123.880 122.820 -0.170 0.000 1.908 175 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 175 A C 2.254 179.669 177.584 -0.282 0.000 1.181 175 A CA 1.533 53.444 52.037 -0.210 0.000 0.627 175 A CB -0.816 18.041 19.000 -0.238 0.000 0.818 175 A HN 0.436 nan 8.150 nan 0.000 0.445 176 L N -0.280 120.689 121.223 -0.423 0.000 2.191 176 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 176 L C 2.249 178.980 176.870 -0.232 0.000 1.103 176 L CA 2.651 57.252 54.840 -0.398 0.000 0.769 176 L CB -0.823 40.940 42.059 -0.493 0.000 0.908 176 L HN 0.351 nan 8.230 nan 0.000 0.438 177 T N -0.926 113.521 114.554 -0.177 0.000 2.851 177 T HA -0.100 4.250 4.350 -0.000 0.000 0.262 177 T C 1.488 176.126 174.700 -0.105 0.000 1.043 177 T CA 1.184 63.214 62.100 -0.117 0.000 1.140 177 T CB -0.264 68.555 68.868 -0.083 0.000 0.872 177 T HN 0.368 nan 8.240 nan 0.000 0.446 178 D N 1.142 121.480 120.400 -0.103 0.000 2.104 178 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 178 D C 2.091 178.328 176.300 -0.104 0.000 0.994 178 D CA 0.792 54.745 54.000 -0.079 0.000 0.830 178 D CB -0.330 40.433 40.800 -0.061 0.000 0.959 178 D HN 0.134 nan 8.370 nan 0.000 0.452 179 L N 1.656 122.800 121.223 -0.131 0.000 1.970 179 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 179 L C 2.147 178.926 176.870 -0.152 0.000 1.071 179 L CA 1.858 56.613 54.840 -0.142 0.000 0.751 179 L CB -0.560 41.402 42.059 -0.160 0.000 0.889 179 L HN -0.115 nan 8.230 nan 0.000 0.432 180 K N -1.440 118.871 120.400 -0.149 0.000 2.127 180 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 180 K C 1.891 178.430 176.600 -0.103 0.000 1.047 180 K CA 2.025 58.235 56.287 -0.128 0.000 0.927 180 K CB -0.467 31.965 32.500 -0.113 0.000 0.716 180 K HN 0.442 nan 8.250 nan 0.000 0.450 181 T N 1.615 116.113 114.554 -0.094 0.000 2.708 181 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 181 T C 1.901 176.547 174.700 -0.089 0.000 1.037 181 T CA 1.197 63.256 62.100 -0.069 0.000 1.146 181 T CB -0.197 68.641 68.868 -0.050 0.000 0.865 181 T HN 0.150 nan 8.240 nan 0.000 0.435 182 I N 0.915 121.388 120.570 -0.161 0.000 2.151 182 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 182 I C 2.225 178.225 176.117 -0.194 0.000 1.080 182 I CA 0.997 62.127 61.300 -0.283 0.000 1.339 182 I CB -0.453 37.223 38.000 -0.539 0.000 1.039 182 I HN 0.198 nan 8.210 nan 0.000 0.409 183 I N 0.621 121.072 120.570 -0.198 0.000 2.099 183 I HA -0.316 3.853 4.170 -0.000 0.000 0.239 183 I C 2.677 178.786 176.117 -0.012 0.000 1.066 183 I CA 1.642 62.861 61.300 -0.135 0.000 1.324 183 I CB -1.432 36.495 38.000 -0.122 0.000 1.037 183 I HN 0.301 nan 8.210 nan 0.000 0.401 184 R N 0.847 121.333 120.500 -0.022 0.000 2.103 184 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 184 R C 2.347 178.665 176.300 0.030 0.000 1.142 184 R CA 1.987 58.092 56.100 0.009 0.000 0.960 184 R CB -0.216 30.082 30.300 -0.004 0.000 0.858 184 R HN 0.373 nan 8.270 nan 0.000 0.439 185 A N 1.164 123.997 122.820 0.022 0.000 1.883 185 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 185 A C 1.976 179.604 177.584 0.072 0.000 1.186 185 A CA 1.622 53.687 52.037 0.047 0.000 0.624 185 A CB -0.526 18.505 19.000 0.052 0.000 0.822 185 A HN 0.394 nan 8.150 nan 0.000 0.444 186 E N -0.127 120.127 120.200 0.091 0.000 2.085 186 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 186 E C 2.084 178.740 176.600 0.092 0.000 0.994 186 E CA 1.132 57.603 56.400 0.119 0.000 0.801 186 E CB -0.348 29.468 29.700 0.195 0.000 0.743 186 E HN 0.593 nan 8.360 nan 0.000 0.453 187 R N 0.160 120.713 120.500 0.089 0.000 2.293 187 R HA -0.000 4.340 4.340 -0.000 0.000 0.219 187 R C 1.987 178.328 176.300 0.069 0.000 1.091 187 R CA 0.345 56.491 56.100 0.076 0.000 1.004 187 R CB -0.078 30.265 30.300 0.073 0.000 0.865 187 R HN 0.139 nan 8.270 nan 0.000 0.469 188 L N 0.354 121.617 121.223 0.067 0.000 2.607 188 L HA 0.096 4.436 4.340 -0.000 0.000 0.228 188 L C 0.532 177.438 176.870 0.059 0.000 1.123 188 L CA -0.195 54.684 54.840 0.066 0.000 0.890 188 L CB 0.053 42.146 42.059 0.057 0.000 1.103 188 L HN -0.016 nan 8.230 nan 0.000 0.468 189 R N 0.047 120.580 120.500 0.055 0.000 2.734 189 R HA -0.049 4.291 4.340 -0.000 0.000 0.266 189 R C 1.108 177.430 176.300 0.038 0.000 1.044 189 R CA -0.042 56.083 56.100 0.042 0.000 1.128 189 R CB 0.501 30.820 30.300 0.032 0.000 1.010 189 R HN -0.001 nan 8.270 nan 0.000 0.461 190 M N 2.202 121.820 119.600 0.029 0.000 2.080 190 M HA -0.234 4.245 4.480 -0.000 0.000 0.260 190 M C 2.006 178.322 176.300 0.025 0.000 1.068 190 M CA 2.271 57.588 55.300 0.029 0.000 1.109 190 M CB -0.485 32.127 32.600 0.019 0.000 1.342 190 M HN 0.743 nan 8.290 nan 0.000 0.405 191 S N 0.106 115.812 115.700 0.010 0.000 2.365 191 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 191 S C 2.106 176.711 174.600 0.008 0.000 1.039 191 S CA 1.236 59.437 58.200 0.000 0.000 1.033 191 S CB -0.782 62.403 63.200 -0.024 0.000 0.887 191 S HN 0.517 nan 8.310 nan 0.000 0.447 192 R N 0.962 121.470 120.500 0.014 0.000 2.062 192 R HA 0.050 4.390 4.340 -0.000 0.000 0.231 192 R C 2.704 179.025 176.300 0.035 0.000 1.136 192 R CA 1.383 57.495 56.100 0.020 0.000 0.948 192 R CB -0.869 29.448 30.300 0.028 0.000 0.845 192 R HN 0.502 nan 8.270 nan 0.000 0.430 193 Q N 0.902 120.743 119.800 0.070 0.000 2.124 193 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 193 Q C 1.995 178.083 176.000 0.146 0.000 0.977 193 Q CA 1.170 57.060 55.803 0.145 0.000 0.850 193 Q CB -0.266 28.569 28.738 0.162 0.000 0.901 193 Q HN 0.312 nan 8.270 nan 0.000 0.429 194 K N 0.459 120.909 120.400 0.083 0.000 2.103 194 K HA -0.241 4.078 4.320 -0.000 0.000 0.207 194 K C 2.035 178.664 176.600 0.048 0.000 1.048 194 K CA 1.505 57.831 56.287 0.065 0.000 0.930 194 K CB 0.184 32.707 32.500 0.037 0.000 0.716 194 K HN 0.023 nan 8.250 nan 0.000 0.444 195 Q N 0.911 120.726 119.800 0.024 0.000 1.969 195 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 195 Q C 2.063 178.044 176.000 -0.032 0.000 0.978 195 Q CA 1.624 57.426 55.803 -0.001 0.000 0.830 195 Q CB -0.220 28.513 28.738 -0.007 0.000 0.896 195 Q HN 0.194 nan 8.270 nan 0.000 0.431 196 R N -1.065 119.387 120.500 -0.081 0.000 2.119 196 R HA -0.179 4.161 4.340 -0.000 0.000 0.246 196 R C 0.645 176.760 176.300 -0.308 0.000 1.146 196 R CA 1.904 57.869 56.100 -0.226 0.000 0.962 196 R CB -0.229 29.862 30.300 -0.348 0.000 0.863 196 R HN 0.467 nan 8.270 nan 0.000 0.442 197 H N -0.332 118.741 119.070 0.005 0.000 2.577 197 H HA 0.063 4.619 4.556 -0.000 0.000 0.306 197 H C 0.635 175.964 175.328 0.002 0.000 1.109 197 H CA -0.228 55.822 56.048 0.004 0.000 1.063 197 H CB 0.363 30.128 29.762 0.005 0.000 1.535 197 H HN 0.271 nan 8.280 nan 0.000 0.532 198 D N 1.394 121.833 120.400 0.064 0.000 2.087 198 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 198 D C 2.289 178.616 176.300 0.045 0.000 0.993 198 D CA 1.435 55.462 54.000 0.045 0.000 0.828 198 D CB 0.231 41.042 40.800 0.017 0.000 0.968 198 D HN 0.451 nan 8.370 nan 0.000 0.448 199 A N 1.028 123.870 122.820 0.037 0.000 1.873 199 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 199 A C 2.363 179.972 177.584 0.042 0.000 1.193 199 A CA 2.046 54.102 52.037 0.032 0.000 0.629 199 A CB -1.095 17.919 19.000 0.023 0.000 0.826 199 A HN 0.424 nan 8.150 nan 0.000 0.447 200 L N 0.109 121.374 121.223 0.068 0.000 1.989 200 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 200 L C 2.266 179.158 176.870 0.037 0.000 1.071 200 L CA 2.046 56.921 54.840 0.059 0.000 0.749 200 L CB -0.579 41.534 42.059 0.090 0.000 0.890 200 L HN 0.464 nan 8.230 nan 0.000 0.431 201 I N -0.924 119.674 120.570 0.047 0.000 2.208 201 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 201 I C 2.412 178.541 176.117 0.020 0.000 1.097 201 I CA 1.307 62.623 61.300 0.027 0.000 1.363 201 I CB -0.552 37.469 38.000 0.035 0.000 1.051 201 I HN 0.290 nan 8.210 nan 0.000 0.413 202 S N 0.722 116.436 115.700 0.023 0.000 2.365 202 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 202 S C 2.058 176.665 174.600 0.012 0.000 1.037 202 S CA 1.303 59.513 58.200 0.016 0.000 1.060 202 S CB -0.258 62.952 63.200 0.016 0.000 0.974 202 S HN 0.285 nan 8.310 nan 0.000 0.427 203 K N 1.153 121.561 120.400 0.013 0.000 2.044 203 K HA -0.051 4.269 4.320 -0.000 0.000 0.210 203 K C 2.051 178.655 176.600 0.006 0.000 1.049 203 K CA 1.205 57.498 56.287 0.010 0.000 0.927 203 K CB -0.904 31.603 32.500 0.011 0.000 0.713 203 K HN 0.370 nan 8.250 nan 0.000 0.443 204 L N 0.407 121.634 121.223 0.006 0.000 2.083 204 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 204 L C 2.304 179.175 176.870 0.001 0.000 1.083 204 L CA 1.015 55.856 54.840 0.001 0.000 0.752 204 L CB -0.314 41.743 42.059 -0.003 0.000 0.899 204 L HN 0.140 nan 8.230 nan 0.000 0.433 205 L N -0.744 120.481 121.223 0.003 0.000 2.418 205 L HA 0.122 4.462 4.340 -0.000 0.000 0.218 205 L C 1.059 177.931 176.870 0.003 0.000 1.125 205 L CA -0.324 54.518 54.840 0.003 0.000 0.835 205 L CB -0.207 41.854 42.059 0.004 0.000 0.953 205 L HN 0.110 nan 8.230 nan 0.000 0.454 206 A N 0.723 123.546 122.820 0.004 0.000 2.292 206 A HA 0.467 4.787 4.320 -0.000 0.000 0.319 206 A C -0.768 176.817 177.584 0.003 0.000 1.206 206 A CA -0.660 51.379 52.037 0.004 0.000 0.835 206 A CB 0.480 19.483 19.000 0.005 0.000 1.164 206 A HN 0.227 nan 8.150 nan 0.000 0.505 207 D N 0.000 120.401 120.400 0.002 0.000 6.856 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 207 D CA 0.000 54.001 54.000 0.002 0.000 0.868 207 D CB 0.000 40.801 40.800 0.001 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683