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 3kym_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPGT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ YDKWPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 2 I N 0.986 121.545 120.570 -0.018 0.000 2.821 2 I HA -0.150 4.023 4.170 0.005 0.000 0.294 2 I C 0.850 176.955 176.117 -0.020 0.000 1.210 2 I CA 0.851 62.143 61.300 -0.013 0.000 1.430 2 I CB 0.142 38.133 38.000 -0.015 0.000 1.356 2 I HN 0.020 nan 8.210 nan 0.000 0.563 3 Q N 5.904 125.703 119.800 -0.002 0.000 2.235 3 Q HA 0.522 4.866 4.340 0.005 0.000 0.256 3 Q C -0.867 175.141 176.000 0.014 0.000 0.951 3 Q CA -0.996 54.809 55.803 0.003 0.000 0.890 3 Q CB 2.385 31.130 28.738 0.011 0.000 1.279 3 Q HN 0.417 nan 8.270 nan 0.000 0.444 4 M N 1.330 120.941 119.600 0.019 0.000 2.243 4 M HA 0.342 4.825 4.480 0.005 0.000 0.324 4 M C -1.119 175.215 176.300 0.056 0.000 1.031 4 M CA -0.363 54.954 55.300 0.028 0.000 0.949 4 M CB 1.863 34.469 32.600 0.009 0.000 1.615 4 M HN 0.380 nan 8.290 nan 0.000 0.430 5 T N 4.413 119.008 114.554 0.067 0.000 2.881 5 T HA 0.645 4.998 4.350 0.005 0.000 0.291 5 T C -1.007 173.754 174.700 0.102 0.000 0.990 5 T CA -0.877 61.271 62.100 0.080 0.000 0.976 5 T CB 1.163 70.072 68.868 0.068 0.000 0.970 5 T HN 0.605 nan 8.240 nan 0.000 0.438 6 Q N 1.074 120.944 119.800 0.116 0.000 2.321 6 Q HA 0.766 5.109 4.340 0.005 0.000 0.270 6 Q C -0.991 175.085 176.000 0.128 0.000 1.032 6 Q CA -1.051 54.839 55.803 0.144 0.000 0.784 6 Q CB 1.956 30.804 28.738 0.183 0.000 1.264 6 Q HN 0.585 nan 8.270 nan 0.000 0.448 7 S N 1.910 117.682 115.700 0.120 0.000 2.540 7 S HA 0.721 5.194 4.470 0.005 0.000 0.275 7 S C -2.564 172.089 174.600 0.088 0.000 1.123 7 S CA -1.077 57.180 58.200 0.094 0.000 0.907 7 S CB 1.631 64.876 63.200 0.075 0.000 1.081 7 S HN 0.611 nan 8.310 nan 0.000 0.476 8 P HA 0.293 nan 4.420 nan 0.000 0.272 8 P C 0.804 178.156 177.300 0.087 0.000 1.240 8 P CA -0.254 62.890 63.100 0.073 0.000 0.791 8 P CB 0.229 31.967 31.700 0.064 0.000 0.978 9 G N -0.473 108.375 108.800 0.081 0.000 3.181 9 G HA2 0.168 4.131 3.960 0.005 0.000 0.219 9 G HA3 0.168 4.131 3.960 0.005 0.000 0.219 9 G C -0.211 174.741 174.900 0.087 0.000 1.182 9 G CA 0.093 45.245 45.100 0.087 0.000 0.791 9 G HN 0.552 nan 8.290 nan 0.000 0.537 10 T N 0.590 115.196 114.554 0.087 0.000 3.395 10 T HA 0.348 4.701 4.350 0.005 0.000 0.330 10 T C -1.607 173.149 174.700 0.094 0.000 1.076 10 T CA -0.573 61.584 62.100 0.096 0.000 1.070 10 T CB 2.122 71.042 68.868 0.087 0.000 1.119 10 T HN -0.152 nan 8.240 nan 0.000 0.462 11 L N 2.657 123.944 121.223 0.107 0.000 2.287 11 L HA 0.643 4.986 4.340 0.005 0.000 0.287 11 L C 0.389 177.343 176.870 0.140 0.000 1.022 11 L CA -0.303 54.597 54.840 0.100 0.000 0.814 11 L CB 1.544 43.648 42.059 0.074 0.000 1.217 11 L HN 0.681 nan 8.230 nan 0.000 0.420 12 S N 5.028 120.809 115.700 0.135 0.000 2.420 12 S HA 0.793 5.266 4.470 0.005 0.000 0.313 12 S C -0.410 174.287 174.600 0.161 0.000 1.079 12 S CA -0.356 57.947 58.200 0.172 0.000 1.104 12 S CB -0.036 63.266 63.200 0.169 0.000 0.969 12 S HN 0.480 nan 8.310 nan 0.000 0.471 13 L N 2.328 123.674 121.223 0.205 0.000 2.277 13 L HA 0.632 4.976 4.340 0.005 0.000 0.254 13 L C 0.011 177.012 176.870 0.218 0.000 1.044 13 L CA -0.914 54.035 54.840 0.182 0.000 0.842 13 L CB 2.127 44.276 42.059 0.150 0.000 1.422 13 L HN 0.428 nan 8.230 nan 0.000 0.422 14 S N 0.106 115.905 115.700 0.165 0.000 2.549 14 S HA 0.563 5.036 4.470 0.005 0.000 0.297 14 S C -2.536 172.193 174.600 0.215 0.000 1.115 14 S CA -1.356 56.920 58.200 0.127 0.000 1.059 14 S CB 1.648 64.883 63.200 0.058 0.000 1.046 14 S HN 0.186 nan 8.310 nan 0.000 0.506 15 P HA 0.199 nan 4.420 nan 0.000 0.267 15 P C 0.852 178.233 177.300 0.136 0.000 1.200 15 P CA 0.793 64.077 63.100 0.307 0.000 0.772 15 P CB 0.270 32.074 31.700 0.172 0.000 0.855 16 G N 0.641 109.496 108.800 0.091 0.000 2.220 16 G HA2 -0.320 3.643 3.960 0.005 0.000 0.269 16 G HA3 -0.320 3.643 3.960 0.005 0.000 0.269 16 G C 0.380 175.273 174.900 -0.011 0.000 0.977 16 G CA 0.362 45.470 45.100 0.013 0.000 0.634 16 G HN 0.633 nan 8.290 nan 0.000 0.539 17 E N 0.040 120.248 120.200 0.012 0.000 2.391 17 E HA 0.466 4.819 4.350 0.005 0.000 0.255 17 E C 0.640 177.205 176.600 -0.059 0.000 1.187 17 E CA -0.785 55.609 56.400 -0.009 0.000 0.941 17 E CB 0.370 30.084 29.700 0.024 0.000 1.010 17 E HN 0.369 nan 8.360 nan 0.000 0.458 18 R N 0.616 121.077 120.500 -0.064 0.000 2.346 18 R HA 0.505 4.848 4.340 0.005 0.000 0.311 18 R C -1.530 174.709 176.300 -0.102 0.000 0.983 18 R CA -0.305 55.735 56.100 -0.100 0.000 0.880 18 R CB 1.241 31.491 30.300 -0.083 0.000 1.100 18 R HN 0.403 nan 8.270 nan 0.000 0.453 19 A N 3.048 125.778 122.820 -0.150 0.000 2.318 19 A HA 0.521 4.844 4.320 0.005 0.000 0.324 19 A C -0.957 176.532 177.584 -0.159 0.000 1.170 19 A CA -0.546 51.403 52.037 -0.147 0.000 0.810 19 A CB 1.853 20.736 19.000 -0.195 0.000 1.198 19 A HN 0.692 nan 8.150 nan 0.000 0.484 20 T N 3.430 117.916 114.554 -0.114 0.000 2.906 20 T HA 0.520 4.874 4.350 0.005 0.000 0.302 20 T C -0.945 173.711 174.700 -0.073 0.000 1.002 20 T CA -0.194 61.840 62.100 -0.110 0.000 0.988 20 T CB 0.234 69.057 68.868 -0.076 0.000 0.972 20 T HN 0.424 nan 8.240 nan 0.000 0.447 21 L N 2.037 123.199 121.223 -0.102 0.000 2.334 21 L HA 0.820 5.164 4.340 0.005 0.000 0.276 21 L C 0.398 177.327 176.870 0.098 0.000 1.014 21 L CA -0.713 54.125 54.840 -0.003 0.000 0.815 21 L CB 1.635 43.689 42.059 -0.009 0.000 1.268 21 L HN 0.481 nan 8.230 nan 0.000 0.428 22 S N 0.721 116.538 115.700 0.195 0.000 2.482 22 S HA 0.705 5.178 4.470 0.005 0.000 0.303 22 S C -1.088 173.713 174.600 0.336 0.000 1.091 22 S CA -0.460 57.889 58.200 0.248 0.000 1.057 22 S CB 1.054 64.340 63.200 0.143 0.000 1.031 22 S HN 0.806 nan 8.310 nan 0.000 0.485 23 c N 5.307 124.154 118.600 0.412 0.000 2.396 23 c HA 0.804 5.377 4.570 0.005 0.000 0.321 23 c C -0.714 173.572 174.090 0.326 0.000 1.233 23 c CA -0.487 56.035 56.329 0.322 0.000 1.440 23 c CB 0.166 42.782 42.510 0.176 0.000 2.110 23 c HN 1.054 nan 8.230 nan 0.000 0.473 24 R N 3.345 123.974 120.500 0.216 0.000 2.574 24 R HA 0.735 5.078 4.340 0.005 0.000 0.288 24 R C -0.586 175.800 176.300 0.143 0.000 1.004 24 R CA -0.099 56.102 56.100 0.168 0.000 0.895 24 R CB 1.953 32.305 30.300 0.086 0.000 1.191 24 R HN 0.891 nan 8.270 nan 0.000 0.444 25 A N 1.185 124.099 122.820 0.156 0.000 2.269 25 A HA 0.445 4.768 4.320 0.005 0.000 0.319 25 A C 0.678 178.301 177.584 0.064 0.000 1.110 25 A CA -0.510 51.589 52.037 0.104 0.000 0.847 25 A CB 1.071 20.146 19.000 0.126 0.000 1.161 25 A HN 0.770 nan 8.150 nan 0.000 0.497 26 S N -0.065 115.662 115.700 0.044 0.000 2.359 26 S HA -0.133 4.340 4.470 0.005 0.000 0.222 26 S C 1.040 175.659 174.600 0.032 0.000 1.038 26 S CA 1.858 60.077 58.200 0.032 0.000 1.051 26 S CB -0.316 62.898 63.200 0.023 0.000 0.944 26 S HN 0.848 nan 8.310 nan 0.000 0.433 27 Q N 0.160 119.981 119.800 0.036 0.000 2.496 27 Q HA 0.533 4.876 4.340 0.005 0.000 0.286 27 Q C -0.791 175.241 176.000 0.054 0.000 1.103 27 Q CA -0.719 55.106 55.803 0.036 0.000 0.813 27 Q CB 1.545 30.299 28.738 0.028 0.000 1.444 27 Q HN 0.107 nan 8.270 nan 0.000 0.443 28 S N 0.664 116.394 115.700 0.051 0.000 2.519 28 S HA 0.055 4.528 4.470 0.005 0.000 0.310 28 S C 0.751 175.413 174.600 0.102 0.000 1.201 28 S CA -0.173 58.070 58.200 0.072 0.000 1.179 28 S CB -0.662 62.566 63.200 0.046 0.000 1.104 28 S HN 0.598 nan 8.310 nan 0.000 0.527 29 V N 3.113 123.118 119.914 0.152 0.000 3.416 29 V HA 0.250 4.373 4.120 0.005 0.000 0.334 29 V C 1.120 177.339 176.094 0.208 0.000 1.271 29 V CA 0.190 62.572 62.300 0.137 0.000 1.274 29 V CB -1.983 29.866 31.823 0.042 0.000 1.153 29 V HN 0.939 nan 8.190 nan 0.000 0.433 30 S N 1.780 117.602 115.700 0.204 0.000 4.150 30 S HA -0.327 4.146 4.470 0.005 0.000 0.541 30 S C 1.349 176.016 174.600 0.112 0.000 1.860 30 S CA 2.837 61.136 58.200 0.166 0.000 4.226 30 S CB -1.565 61.773 63.200 0.231 0.000 0.445 30 S HN 1.728 nan 8.310 nan 0.000 0.470 31 S N -0.181 115.438 115.700 -0.135 0.000 2.749 31 S HA 0.396 4.870 4.470 0.005 0.000 0.246 31 S C -0.271 174.028 174.600 -0.501 0.000 1.023 31 S CA -0.317 57.737 58.200 -0.243 0.000 1.012 31 S CB 0.061 63.102 63.200 -0.264 0.000 0.942 31 S HN 0.531 nan 8.310 nan 0.000 0.531 32 Y N 2.547 122.696 120.300 -0.252 0.000 2.767 32 Y HA 0.566 5.119 4.550 0.005 0.000 0.354 32 Y C 0.163 175.423 175.900 -1.065 0.000 1.292 32 Y CA -0.795 56.898 58.100 -0.680 0.000 1.749 32 Y CB 0.060 38.157 38.460 -0.606 0.000 1.841 32 Y HN 0.304 nan 8.280 nan 0.000 0.454 33 L N 1.432 122.275 121.223 -0.633 0.000 2.401 33 L HA 0.935 5.278 4.340 0.005 0.000 0.266 33 L C -1.087 175.662 176.870 -0.202 0.000 0.991 33 L CA -0.691 53.803 54.840 -0.578 0.000 0.818 33 L CB 2.024 43.490 42.059 -0.989 0.000 1.321 33 L HN 0.290 nan 8.230 nan 0.000 0.413 34 A N 3.327 126.032 122.820 -0.192 0.000 2.475 34 A HA 0.773 5.096 4.320 0.005 0.000 0.301 34 A C -2.299 175.110 177.584 -0.292 0.000 1.059 34 A CA -0.472 51.539 52.037 -0.043 0.000 0.710 34 A CB 1.228 20.335 19.000 0.179 0.000 1.288 34 A HN 0.694 nan 8.150 nan 0.000 0.408 35 W N 0.123 121.334 121.300 -0.148 0.000 2.736 35 W HA 0.710 5.373 4.660 0.006 0.000 0.335 35 W C -1.146 175.210 176.519 -0.273 0.000 1.059 35 W CA -0.014 57.294 57.345 -0.061 0.000 1.226 35 W CB 1.510 30.976 29.460 0.010 0.000 1.416 35 W HN 0.608 nan 8.180 nan 0.000 0.505 36 Y N 0.871 121.433 120.300 0.437 0.000 2.512 36 Y HA 0.397 4.950 4.550 0.005 0.000 0.348 36 Y C -0.191 175.836 175.900 0.211 0.000 0.990 36 Y CA -1.453 56.821 58.100 0.291 0.000 1.033 36 Y CB 2.282 40.904 38.460 0.270 0.000 1.259 36 Y HN 0.383 nan 8.280 nan 0.000 0.461 37 Q N 2.565 122.467 119.800 0.170 0.000 2.337 37 Q HA 0.480 4.823 4.340 0.005 0.000 0.266 37 Q C -1.466 174.453 176.000 -0.134 0.000 1.023 37 Q CA -0.875 54.792 55.803 -0.227 0.000 0.829 37 Q CB 1.999 30.580 28.738 -0.262 0.000 1.306 37 Q HN 0.741 nan 8.270 nan 0.000 0.449 38 Q N 3.704 123.361 119.800 -0.239 0.000 2.533 38 Q HA 0.332 4.675 4.340 0.005 0.000 0.251 38 Q C -1.398 174.539 176.000 -0.105 0.000 0.966 38 Q CA -0.517 55.240 55.803 -0.077 0.000 0.714 38 Q CB 1.173 29.965 28.738 0.090 0.000 1.284 38 Q HN 0.612 nan 8.270 nan 0.000 0.478 39 K N 3.149 123.505 120.400 -0.073 0.000 2.219 39 K HA 0.319 4.642 4.320 0.005 0.000 0.258 39 K C -2.215 174.382 176.600 -0.005 0.000 1.008 39 K CA -1.497 54.772 56.287 -0.030 0.000 0.928 39 K CB 0.499 32.995 32.500 -0.007 0.000 0.983 39 K HN 0.461 nan 8.250 nan 0.000 0.484 40 P HA 0.018 nan 4.420 nan 0.000 0.271 40 P C 0.133 177.438 177.300 0.009 0.000 1.216 40 P CA 0.171 63.279 63.100 0.014 0.000 0.776 40 P CB 0.690 32.402 31.700 0.021 0.000 0.881 41 G N 1.233 110.036 108.800 0.006 0.000 2.176 41 G HA2 -0.216 3.747 3.960 0.005 0.000 0.252 41 G HA3 -0.216 3.747 3.960 0.005 0.000 0.252 41 G C -0.146 174.754 174.900 -0.000 0.000 1.024 41 G CA -0.122 44.980 45.100 0.002 0.000 0.755 41 G HN 0.663 nan 8.290 nan 0.000 0.507 42 Q N -1.151 118.648 119.800 -0.002 0.000 2.379 42 Q HA 0.655 4.998 4.340 0.005 0.000 0.278 42 Q C 0.128 176.125 176.000 -0.006 0.000 1.068 42 Q CA -0.454 55.348 55.803 -0.002 0.000 0.816 42 Q CB 2.168 30.907 28.738 0.001 0.000 1.387 42 Q HN 0.930 nan 8.270 nan 0.000 0.413 43 A N 2.780 125.597 122.820 -0.005 0.000 2.567 43 A HA 0.282 4.605 4.320 0.005 0.000 0.240 43 A C -2.146 175.441 177.584 0.004 0.000 1.053 43 A CA -0.478 51.555 52.037 -0.007 0.000 0.755 43 A CB -0.643 18.357 19.000 0.001 0.000 0.978 43 A HN 0.296 nan 8.150 nan 0.000 0.507 44 P HA 0.193 nan 4.420 nan 0.000 0.268 44 P C -0.222 177.135 177.300 0.095 0.000 1.208 44 P CA 0.189 63.314 63.100 0.041 0.000 0.777 44 P CB 0.402 32.089 31.700 -0.021 0.000 0.875 45 R N 2.269 122.859 120.500 0.150 0.000 2.513 45 R HA 0.415 4.758 4.340 0.005 0.000 0.301 45 R C -0.980 175.439 176.300 0.199 0.000 0.968 45 R CA -1.105 55.076 56.100 0.135 0.000 0.872 45 R CB 0.721 31.044 30.300 0.039 0.000 1.177 45 R HN 0.317 nan 8.270 nan 0.000 0.444 46 L N 5.833 127.157 121.223 0.169 0.000 2.513 46 L HA 0.091 4.435 4.340 0.005 0.000 0.272 46 L C -0.147 176.684 176.870 -0.064 0.000 1.187 46 L CA 0.729 55.542 54.840 -0.045 0.000 0.895 46 L CB 0.568 42.608 42.059 -0.032 0.000 1.147 46 L HN 0.807 nan 8.230 nan 0.000 0.483 47 L N 5.214 126.375 121.223 -0.104 0.000 2.416 47 L HA 0.311 4.655 4.340 0.005 0.000 0.188 47 L C 0.223 177.105 176.870 0.020 0.000 1.145 47 L CA -0.169 54.616 54.840 -0.091 0.000 0.826 47 L CB -0.245 41.700 42.059 -0.190 0.000 1.064 47 L HN 0.398 nan 8.230 nan 0.000 0.490 48 I N -0.288 120.331 120.570 0.082 0.000 2.603 48 I HA 0.359 4.532 4.170 0.005 0.000 0.300 48 I C -0.960 175.297 176.117 0.232 0.000 1.017 48 I CA -0.595 60.799 61.300 0.157 0.000 1.098 48 I CB 1.765 39.869 38.000 0.174 0.000 1.279 48 I HN 0.155 nan 8.210 nan 0.000 0.437 49 Y N 0.918 121.261 120.300 0.072 0.000 2.638 49 Y HA 0.433 4.986 4.550 0.005 0.000 0.335 49 Y C -0.380 175.586 175.900 0.109 0.000 1.155 49 Y CA -1.276 56.877 58.100 0.089 0.000 1.046 49 Y CB 0.919 39.406 38.460 0.045 0.000 1.303 49 Y HN 0.553 nan 8.280 nan 0.000 0.460 50 D N 1.472 122.008 120.400 0.227 0.000 2.701 50 D HA -0.253 4.390 4.640 0.005 0.000 0.235 50 D C 1.199 177.445 176.300 -0.091 0.000 1.155 50 D CA 1.932 55.956 54.000 0.041 0.000 0.649 50 D CB -1.136 39.654 40.800 -0.017 0.000 1.050 50 D HN 1.611 nan 8.370 nan 0.000 0.425 51 A N -1.421 121.373 122.820 -0.044 0.000 2.617 51 A HA -0.411 3.913 4.320 0.005 0.000 0.236 51 A C 1.893 179.524 177.584 0.078 0.000 0.514 51 A CA 3.379 55.425 52.037 0.014 0.000 1.126 51 A CB -1.824 17.194 19.000 0.029 0.000 1.393 51 A HN 1.261 nan 8.150 nan 0.000 0.693 52 S N -1.538 114.142 115.700 -0.033 0.000 2.628 52 S HA 0.316 4.789 4.470 0.005 0.000 0.246 52 S C 0.189 174.716 174.600 -0.121 0.000 1.062 52 S CA 0.570 58.745 58.200 -0.042 0.000 1.028 52 S CB -0.099 63.083 63.200 -0.030 0.000 0.985 52 S HN 0.590 nan 8.310 nan 0.000 0.551 53 N N 2.702 121.236 118.700 -0.275 0.000 2.520 53 N HA 0.336 5.080 4.740 0.005 0.000 0.273 53 N C -0.440 174.897 175.510 -0.287 0.000 1.155 53 N CA -0.108 52.713 53.050 -0.382 0.000 0.967 53 N CB 0.575 38.614 38.487 -0.747 0.000 1.092 53 N HN 0.344 nan 8.380 nan 0.000 0.457 54 R N 1.238 121.684 120.500 -0.090 0.000 2.357 54 R HA 0.537 4.880 4.340 0.005 0.000 0.296 54 R C -0.342 176.070 176.300 0.187 0.000 1.052 54 R CA -0.584 55.542 56.100 0.044 0.000 0.988 54 R CB 0.511 30.840 30.300 0.048 0.000 1.025 54 R HN 0.665 nan 8.270 nan 0.000 0.469 55 A N 2.604 125.555 122.820 0.218 0.000 2.332 55 A HA 0.206 4.529 4.320 0.005 0.000 0.258 55 A C -0.239 177.412 177.584 0.112 0.000 1.087 55 A CA -0.413 51.754 52.037 0.217 0.000 0.802 55 A CB 0.397 19.467 19.000 0.117 0.000 1.042 55 A HN 0.800 nan 8.150 nan 0.000 0.489 56 T N 1.174 115.771 114.554 0.073 0.000 2.778 56 T HA 0.376 4.730 4.350 0.005 0.000 0.282 56 T C 1.421 176.144 174.700 0.038 0.000 0.983 56 T CA 1.339 63.467 62.100 0.047 0.000 1.193 56 T CB -0.152 68.729 68.868 0.022 0.000 0.938 56 T HN 2.068 nan 8.240 nan 0.000 0.523 57 G N 2.971 111.798 108.800 0.044 0.000 2.213 57 G HA2 -0.207 3.756 3.960 0.005 0.000 0.236 57 G HA3 -0.207 3.756 3.960 0.005 0.000 0.236 57 G C 0.162 175.094 174.900 0.054 0.000 0.991 57 G CA -0.625 44.500 45.100 0.042 0.000 0.629 57 G HN 0.654 nan 8.290 nan 0.000 0.517 58 I N 2.883 123.487 120.570 0.057 0.000 2.471 58 I HA 0.286 4.459 4.170 0.005 0.000 0.286 58 I C -1.379 174.823 176.117 0.142 0.000 1.079 58 I CA -2.556 58.788 61.300 0.073 0.000 1.398 58 I CB 0.176 38.185 38.000 0.014 0.000 1.403 58 I HN -0.071 nan 8.210 nan 0.000 0.530 59 P HA 0.039 nan 4.420 nan 0.000 0.270 59 P C 0.376 177.787 177.300 0.185 0.000 1.221 59 P CA -0.180 63.033 63.100 0.189 0.000 0.788 59 P CB 0.638 32.461 31.700 0.205 0.000 0.904 60 A N 2.027 124.893 122.820 0.077 0.000 2.238 60 A HA -0.083 4.240 4.320 0.005 0.000 0.208 60 A C 1.701 179.272 177.584 -0.022 0.000 1.177 60 A CA 0.432 52.491 52.037 0.038 0.000 0.804 60 A CB -0.812 18.195 19.000 0.011 0.000 0.823 60 A HN 0.636 nan 8.150 nan 0.000 0.482 61 R N -1.742 118.698 120.500 -0.100 0.000 2.313 61 R HA 0.181 4.524 4.340 0.005 0.000 0.199 61 R C -0.789 175.259 176.300 -0.419 0.000 0.958 61 R CA 0.028 55.960 56.100 -0.279 0.000 1.047 61 R CB -0.311 29.761 30.300 -0.380 0.000 0.955 61 R HN 0.302 nan 8.270 nan 0.000 0.481 62 F N 1.012 120.910 119.950 -0.087 0.000 2.420 62 F HA 0.427 4.957 4.527 0.005 0.000 0.342 62 F C 0.127 175.850 175.800 -0.128 0.000 1.113 62 F CA -0.576 57.349 58.000 -0.125 0.000 1.059 62 F CB 2.045 40.989 39.000 -0.093 0.000 1.128 62 F HN -0.135 nan 8.300 nan 0.000 0.475 63 S N 0.882 116.580 115.700 -0.002 0.000 2.549 63 S HA 0.790 5.264 4.470 0.005 0.000 0.280 63 S C -0.201 174.316 174.600 -0.137 0.000 1.109 63 S CA -0.928 57.237 58.200 -0.058 0.000 0.905 63 S CB 1.997 65.155 63.200 -0.069 0.000 1.081 63 S HN 0.872 nan 8.310 nan 0.000 0.477 64 G N 1.055 109.796 108.800 -0.098 0.000 2.432 64 G HA2 0.728 4.691 3.960 0.005 0.000 0.331 64 G HA3 0.728 4.691 3.960 0.005 0.000 0.331 64 G C -0.837 174.074 174.900 0.018 0.000 1.170 64 G CA -0.671 44.384 45.100 -0.075 0.000 0.943 64 G HN 0.922 nan 8.290 nan 0.000 0.483 65 S N -1.037 114.726 115.700 0.105 0.000 2.565 65 S HA 0.933 5.406 4.470 0.005 0.000 0.269 65 S C -0.192 174.547 174.600 0.231 0.000 1.153 65 S CA -0.064 58.204 58.200 0.114 0.000 0.835 65 S CB 1.684 64.906 63.200 0.036 0.000 1.122 65 S HN 2.575 nan 8.310 nan 0.000 0.462 66 G N 0.244 109.133 108.800 0.147 0.000 2.354 66 G HA2 0.444 4.407 3.960 0.005 0.000 0.582 66 G HA3 0.444 4.407 3.960 0.005 0.000 0.582 66 G C -1.009 173.919 174.900 0.048 0.000 1.316 66 G CA -0.284 44.835 45.100 0.032 0.000 0.995 66 G HN 1.687 nan 8.290 nan 0.000 0.573 67 S N -1.095 114.425 115.700 -0.299 0.000 2.578 67 S HA 0.758 5.231 4.470 0.005 0.000 0.285 67 S C 0.925 175.372 174.600 -0.255 0.000 1.126 67 S CA 0.974 59.119 58.200 -0.092 0.000 0.878 67 S CB 1.062 64.230 63.200 -0.053 0.000 1.091 67 S HN 2.864 nan 8.310 nan 0.000 0.450 68 G N 2.549 111.346 108.800 -0.005 0.000 3.729 68 G HA2 -0.425 3.538 3.960 0.005 0.000 0.327 68 G HA3 -0.425 3.538 3.960 0.005 0.000 0.327 68 G C 1.152 176.026 174.900 -0.042 0.000 1.293 68 G CA 2.134 47.232 45.100 -0.004 0.000 1.011 68 G HN 1.664 nan 8.290 nan 0.000 0.673 69 T N -1.556 112.877 114.554 -0.203 0.000 3.018 69 T HA 0.413 4.767 4.350 0.005 0.000 0.246 69 T C 0.801 175.302 174.700 -0.332 0.000 1.026 69 T CA 1.455 63.465 62.100 -0.149 0.000 1.081 69 T CB 0.534 69.362 68.868 -0.067 0.000 0.970 69 T HN 0.810 nan 8.240 nan 0.000 0.475 70 E N 0.653 120.483 120.200 -0.616 0.000 2.158 70 E HA 0.475 4.828 4.350 0.005 0.000 0.271 70 E C -1.829 174.285 176.600 -0.810 0.000 0.911 70 E CA -0.861 55.247 56.400 -0.486 0.000 0.767 70 E CB 1.032 30.593 29.700 -0.231 0.000 1.120 70 E HN 0.388 nan 8.360 nan 0.000 0.405 71 F N 1.036 121.056 119.950 0.117 0.000 2.576 71 F HA 0.458 4.988 4.527 0.005 0.000 0.313 71 F C -0.066 175.899 175.800 0.275 0.000 1.078 71 F CA -0.724 57.400 58.000 0.207 0.000 0.921 71 F CB 2.579 41.741 39.000 0.270 0.000 1.232 71 F HN 0.150 nan 8.300 nan 0.000 0.459 72 T N 2.824 117.621 114.554 0.405 0.000 2.921 72 T HA 0.533 4.886 4.350 0.005 0.000 0.297 72 T C -1.628 172.996 174.700 -0.127 0.000 1.013 72 T CA -0.492 61.696 62.100 0.146 0.000 0.990 72 T CB 1.905 70.795 68.868 0.037 0.000 1.023 72 T HN 0.494 nan 8.240 nan 0.000 0.447 73 L N 2.952 123.864 121.223 -0.519 0.000 2.280 73 L HA 0.652 4.995 4.340 0.005 0.000 0.287 73 L C -0.406 176.194 176.870 -0.451 0.000 1.023 73 L CA 0.150 54.491 54.840 -0.831 0.000 0.819 73 L CB 1.276 42.317 42.059 -1.696 0.000 1.212 73 L HN 0.642 nan 8.230 nan 0.000 0.420 74 T N 6.654 121.021 114.554 -0.312 0.000 2.767 74 T HA 0.575 4.929 4.350 0.005 0.000 0.284 74 T C -0.121 174.434 174.700 -0.242 0.000 0.973 74 T CA 0.000 61.960 62.100 -0.234 0.000 0.996 74 T CB 0.545 69.312 68.868 -0.168 0.000 0.927 74 T HN 0.421 nan 8.240 nan 0.000 0.456 75 I N 2.998 123.391 120.570 -0.295 0.000 2.328 75 I HA 0.195 4.368 4.170 0.005 0.000 0.287 75 I C 1.583 177.499 176.117 -0.335 0.000 1.012 75 I CA -0.466 60.577 61.300 -0.428 0.000 1.195 75 I CB 1.668 39.378 38.000 -0.484 0.000 1.350 75 I HN 0.725 nan 8.210 nan 0.000 0.464 76 S N 2.886 118.394 115.700 -0.320 0.000 2.355 76 S HA -0.038 4.435 4.470 0.005 0.000 0.222 76 S C 0.930 175.417 174.600 -0.188 0.000 1.031 76 S CA 0.448 58.521 58.200 -0.212 0.000 0.993 76 S CB 0.051 63.145 63.200 -0.177 0.000 0.859 76 S HN 0.551 nan 8.310 nan 0.000 0.453 77 S N 1.038 116.606 115.700 -0.220 0.000 2.736 77 S HA 0.530 5.004 4.470 0.005 0.000 0.285 77 S C -1.076 173.399 174.600 -0.209 0.000 1.163 77 S CA -0.811 57.287 58.200 -0.170 0.000 1.025 77 S CB 0.629 63.758 63.200 -0.119 0.000 1.030 77 S HN 0.279 nan 8.310 nan 0.000 0.486 78 L N 4.464 125.565 121.223 -0.203 0.000 2.500 78 L HA 0.350 4.694 4.340 0.005 0.000 0.272 78 L C 0.620 177.393 176.870 -0.162 0.000 1.149 78 L CA 0.627 55.287 54.840 -0.300 0.000 0.897 78 L CB 0.171 41.954 42.059 -0.461 0.000 1.178 78 L HN 0.712 nan 8.230 nan 0.000 0.473 79 Q N 1.218 120.923 119.800 -0.158 0.000 2.260 79 Q HA 0.271 4.614 4.340 0.005 0.000 0.242 79 Q C 1.369 177.445 176.000 0.126 0.000 0.932 79 Q CA 0.013 55.812 55.803 -0.007 0.000 0.891 79 Q CB 1.301 30.025 28.738 -0.022 0.000 1.222 79 Q HN 0.676 nan 8.270 nan 0.000 0.453 80 S N 1.492 117.330 115.700 0.229 0.000 2.381 80 S HA -0.284 4.189 4.470 0.005 0.000 0.230 80 S C 1.253 176.040 174.600 0.311 0.000 1.052 80 S CA 1.889 60.279 58.200 0.315 0.000 1.068 80 S CB -0.252 63.037 63.200 0.148 0.000 0.918 80 S HN 0.629 nan 8.310 nan 0.000 0.448 81 E N 1.470 121.777 120.200 0.179 0.000 2.171 81 E HA -0.139 4.214 4.350 0.005 0.000 0.197 81 E C 1.424 178.125 176.600 0.169 0.000 0.997 81 E CA 1.347 57.838 56.400 0.151 0.000 0.810 81 E CB -0.325 29.448 29.700 0.122 0.000 0.738 81 E HN 0.508 nan 8.360 nan 0.000 0.467 82 D N -0.520 119.954 120.400 0.123 0.000 2.323 82 D HA -0.046 4.597 4.640 0.005 0.000 0.209 82 D C -0.226 176.116 176.300 0.070 0.000 0.973 82 D CA 0.282 54.346 54.000 0.107 0.000 0.874 82 D CB -0.107 40.652 40.800 -0.069 0.000 0.930 82 D HN 0.175 nan 8.370 nan 0.000 0.521 83 F N 1.351 121.393 119.950 0.153 0.000 2.556 83 F HA 0.367 4.898 4.527 0.008 0.000 0.344 83 F C 0.936 176.793 175.800 0.095 0.000 1.255 83 F CA -0.299 57.780 58.000 0.132 0.000 1.091 83 F CB 0.099 39.143 39.000 0.073 0.000 1.325 83 F HN -0.161 nan 8.300 nan 0.000 0.627 84 A N 1.653 124.602 122.820 0.215 0.000 2.594 84 A HA 0.836 5.159 4.320 0.005 0.000 0.307 84 A C -1.387 176.166 177.584 -0.051 0.000 1.203 84 A CA -0.726 51.319 52.037 0.014 0.000 0.644 84 A CB 0.781 19.686 19.000 -0.159 0.000 1.349 84 A HN 0.093 nan 8.150 nan 0.000 0.510 85 V N 0.193 119.971 119.914 -0.227 0.000 2.532 85 V HA 0.554 4.677 4.120 0.005 0.000 0.295 85 V C -1.369 174.408 176.094 -0.528 0.000 1.041 85 V CA -0.114 62.029 62.300 -0.263 0.000 0.926 85 V CB 0.990 32.642 31.823 -0.284 0.000 0.992 85 V HN 0.647 nan 8.190 nan 0.000 0.457 86 Y N 3.158 123.309 120.300 -0.248 0.000 2.391 86 Y HA 0.635 5.188 4.550 0.005 0.000 0.341 86 Y C -0.595 175.232 175.900 -0.123 0.000 0.965 86 Y CA -0.681 57.376 58.100 -0.072 0.000 1.067 86 Y CB 1.725 40.260 38.460 0.125 0.000 1.199 86 Y HN 0.527 nan 8.280 nan 0.000 0.450 87 Y N 1.728 122.277 120.300 0.416 0.000 2.446 87 Y HA 0.595 5.149 4.550 0.006 0.000 0.338 87 Y C 0.332 176.381 175.900 0.248 0.000 1.055 87 Y CA -1.203 57.082 58.100 0.307 0.000 1.101 87 Y CB 1.344 39.929 38.460 0.209 0.000 1.221 87 Y HN 0.724 nan 8.280 nan 0.000 0.460 88 c N 1.062 119.737 118.600 0.126 0.000 2.345 88 c HA 0.787 5.360 4.570 0.005 0.000 0.370 88 c C -0.683 173.389 174.090 -0.029 0.000 1.209 88 c CA -0.682 55.451 56.329 -0.327 0.000 2.133 88 c CB 1.546 43.502 42.510 -0.924 0.000 2.293 88 c HN 0.852 nan 8.230 nan 0.000 0.544 89 Q N 1.457 121.145 119.800 -0.186 0.000 2.313 89 Q HA 0.332 4.675 4.340 0.005 0.000 0.255 89 Q C -1.498 174.379 176.000 -0.205 0.000 0.944 89 Q CA 0.095 55.779 55.803 -0.199 0.000 0.881 89 Q CB 2.136 30.832 28.738 -0.070 0.000 1.375 89 Q HN 1.018 nan 8.270 nan 0.000 0.422 90 Q N 2.277 121.933 119.800 -0.240 0.000 2.227 90 Q HA 0.430 4.774 4.340 0.005 0.000 0.245 90 Q C -0.944 175.003 176.000 -0.089 0.000 0.926 90 Q CA -0.127 55.530 55.803 -0.243 0.000 0.895 90 Q CB 0.618 29.235 28.738 -0.202 0.000 1.230 90 Q HN 0.614 nan 8.270 nan 0.000 0.450 91 Y N -1.163 119.093 120.300 -0.074 0.000 2.658 91 Y HA 0.435 4.988 4.550 0.005 0.000 0.273 91 Y C -0.220 175.663 175.900 -0.028 0.000 0.992 91 Y CA -0.955 57.115 58.100 -0.051 0.000 1.105 91 Y CB 0.012 38.460 38.460 -0.019 0.000 1.188 91 Y HN 0.768 nan 8.280 nan 0.000 0.616 92 D N 1.518 121.876 120.400 -0.069 0.000 2.249 92 D HA 0.055 4.699 4.640 0.005 0.000 0.205 92 D C 0.429 176.696 176.300 -0.054 0.000 0.962 92 D CA 1.113 55.046 54.000 -0.112 0.000 0.860 92 D CB 0.545 41.317 40.800 -0.046 0.000 0.955 92 D HN 0.390 nan 8.370 nan 0.000 0.505 93 K N -1.294 119.115 120.400 0.016 0.000 2.536 93 K HA 0.304 4.627 4.320 0.005 0.000 0.269 93 K C -1.957 174.721 176.600 0.129 0.000 0.965 93 K CA -0.892 55.435 56.287 0.065 0.000 0.860 93 K CB 0.972 33.493 32.500 0.034 0.000 1.423 93 K HN -0.096 nan 8.250 nan 0.000 0.438 94 W N 4.575 125.856 121.300 -0.033 0.000 2.417 94 W HA 0.385 5.049 4.660 0.006 0.000 0.317 94 W C -1.834 174.671 176.519 -0.024 0.000 1.121 94 W CA -1.227 56.102 57.345 -0.028 0.000 1.208 94 W CB 0.897 30.342 29.460 -0.025 0.000 1.253 94 W HN 0.447 nan 8.180 nan 0.000 0.533 95 P HA 0.287 nan 4.420 nan 0.000 0.278 95 P C -0.957 176.042 177.300 -0.502 0.000 1.266 95 P CA -0.457 62.122 63.100 -0.868 0.000 0.807 95 P CB 1.031 32.254 31.700 -0.796 0.000 1.094 96 L N 0.792 121.687 121.223 -0.548 0.000 2.410 96 L HA 0.270 4.614 4.340 0.005 0.000 0.273 96 L C 0.732 177.378 176.870 -0.373 0.000 1.152 96 L CA 0.053 54.681 54.840 -0.353 0.000 0.855 96 L CB -0.046 41.816 42.059 -0.328 0.000 1.129 96 L HN 0.461 nan 8.230 nan 0.000 0.463 97 T N -0.402 113.944 114.554 -0.347 0.000 2.887 97 T HA 0.642 4.995 4.350 0.005 0.000 0.288 97 T C -0.493 173.967 174.700 -0.401 0.000 1.021 97 T CA -0.675 61.254 62.100 -0.285 0.000 1.000 97 T CB 1.491 70.272 68.868 -0.146 0.000 1.034 97 T HN 0.111 nan 8.240 nan 0.000 0.467 98 F N 0.538 120.432 119.950 -0.093 0.000 2.440 98 F HA 0.652 5.182 4.527 0.006 0.000 0.328 98 F C 1.378 177.161 175.800 -0.028 0.000 1.070 98 F CA -0.518 57.436 58.000 -0.077 0.000 1.011 98 F CB 1.130 40.038 39.000 -0.152 0.000 1.226 98 F HN 0.901 nan 8.300 nan 0.000 0.491 99 G N -0.014 108.928 108.800 0.237 0.000 2.616 99 G HA2 0.378 4.342 3.960 0.005 0.000 0.268 99 G HA3 0.378 4.342 3.960 0.005 0.000 0.268 99 G C 0.932 175.989 174.900 0.261 0.000 1.213 99 G CA -0.268 44.947 45.100 0.192 0.000 0.926 99 G HN 0.897 nan 8.290 nan 0.000 0.523 100 G N -1.429 107.497 108.800 0.210 0.000 2.511 100 G HA2 0.460 4.423 3.960 0.005 0.000 0.217 100 G HA3 0.460 4.423 3.960 0.005 0.000 0.217 100 G C 0.956 176.034 174.900 0.296 0.000 1.133 100 G CA 0.991 46.217 45.100 0.211 0.000 0.792 100 G HN 1.988 nan 8.290 nan 0.000 0.539 101 G N -2.034 106.934 108.800 0.280 0.000 2.617 101 G HA2 0.209 4.172 3.960 0.005 0.000 0.686 101 G HA3 0.209 4.172 3.960 0.005 0.000 0.686 101 G C -0.661 174.281 174.900 0.069 0.000 1.214 101 G CA -0.379 44.770 45.100 0.081 0.000 0.796 101 G HN 0.598 nan 8.290 nan 0.000 0.654 102 T N 1.698 116.281 114.554 0.049 0.000 2.892 102 T HA 0.478 4.831 4.350 0.005 0.000 0.311 102 T C 0.242 175.013 174.700 0.118 0.000 1.033 102 T CA -0.570 61.598 62.100 0.113 0.000 0.991 102 T CB 1.417 70.386 68.868 0.168 0.000 0.981 102 T HN 0.684 nan 8.240 nan 0.000 0.457 103 K N 2.544 123.003 120.400 0.099 0.000 2.339 103 K HA 0.417 4.740 4.320 0.005 0.000 0.286 103 K C -0.505 176.199 176.600 0.173 0.000 1.050 103 K CA -0.385 55.975 56.287 0.121 0.000 0.956 103 K CB 0.667 33.228 32.500 0.102 0.000 0.990 103 K HN 0.330 nan 8.250 nan 0.000 0.475 104 V N 5.578 125.631 119.914 0.230 0.000 2.259 104 V HA 0.126 4.250 4.120 0.005 0.000 0.267 104 V C -0.333 175.985 176.094 0.373 0.000 1.051 104 V CA -0.313 62.143 62.300 0.260 0.000 0.830 104 V CB 0.755 32.718 31.823 0.232 0.000 1.080 104 V HN 0.828 nan 8.190 nan 0.000 0.467 105 E N 4.883 125.273 120.200 0.316 0.000 2.283 105 E HA 0.475 4.828 4.350 0.005 0.000 0.267 105 E C -0.561 176.200 176.600 0.267 0.000 1.045 105 E CA -0.736 55.834 56.400 0.284 0.000 0.884 105 E CB 1.439 31.283 29.700 0.241 0.000 1.106 105 E HN 0.606 nan 8.360 nan 0.000 0.408 106 I N 2.368 122.951 120.570 0.021 0.000 2.532 106 I HA 0.241 4.414 4.170 0.005 0.000 0.292 106 I C 0.378 176.473 176.117 -0.037 0.000 1.014 106 I CA -0.435 60.733 61.300 -0.220 0.000 1.340 106 I CB 1.126 38.733 38.000 -0.655 0.000 1.422 106 I HN 0.372 nan 8.210 nan 0.000 0.528 107 K N 4.896 125.267 120.400 -0.049 0.000 2.123 107 K HA 0.626 4.949 4.320 0.005 0.000 0.259 107 K C -0.722 175.736 176.600 -0.236 0.000 0.960 107 K CA -0.643 55.618 56.287 -0.043 0.000 0.872 107 K CB 1.590 34.132 32.500 0.070 0.000 1.079 107 K HN 0.549 nan 8.250 nan 0.000 0.440 108 R N 0.549 120.832 120.500 -0.362 0.000 2.690 108 R HA 0.173 4.516 4.340 0.005 0.000 0.269 108 R C -1.149 174.989 176.300 -0.270 0.000 1.037 108 R CA -0.598 55.210 56.100 -0.486 0.000 0.877 108 R CB 1.691 31.366 30.300 -1.041 0.000 1.255 108 R HN 0.902 nan 8.270 nan 0.000 0.467 109 T N -0.480 113.990 114.554 -0.140 0.000 2.900 109 T HA 0.185 4.538 4.350 0.005 0.000 0.307 109 T C 0.662 175.434 174.700 0.120 0.000 1.065 109 T CA -0.704 61.401 62.100 0.007 0.000 1.105 109 T CB 0.810 69.683 68.868 0.007 0.000 0.979 109 T HN 0.213 nan 8.240 nan 0.000 0.544 110 V N 1.881 121.929 119.914 0.222 0.000 2.617 110 V HA 0.395 4.518 4.120 0.005 0.000 0.304 110 V C 0.713 176.946 176.094 0.231 0.000 1.040 110 V CA 0.256 62.737 62.300 0.302 0.000 1.149 110 V CB -0.507 31.445 31.823 0.215 0.000 0.914 110 V HN 1.237 nan 8.190 nan 0.000 0.487 111 A N 4.763 127.758 122.820 0.291 0.000 2.381 111 A HA 0.851 5.175 4.320 0.005 0.000 0.299 111 A C -0.127 177.559 177.584 0.171 0.000 1.049 111 A CA -0.182 51.969 52.037 0.191 0.000 0.715 111 A CB 1.476 20.566 19.000 0.151 0.000 1.222 111 A HN 1.296 nan 8.150 nan 0.000 0.428 112 A N 3.668 126.546 122.820 0.097 0.000 2.316 112 A HA 0.829 5.152 4.320 0.005 0.000 0.284 112 A C -2.330 175.240 177.584 -0.025 0.000 1.115 112 A CA -1.428 50.618 52.037 0.015 0.000 0.812 112 A CB -0.097 18.922 19.000 0.031 0.000 1.064 112 A HN 0.605 nan 8.150 nan 0.000 0.489 113 P HA 0.360 nan 4.420 nan 0.000 0.278 113 P C -0.771 176.475 177.300 -0.091 0.000 1.258 113 P CA -0.408 62.646 63.100 -0.077 0.000 0.811 113 P CB 1.101 32.585 31.700 -0.360 0.000 1.063 114 S N -0.108 115.562 115.700 -0.049 0.000 2.437 114 S HA 0.407 4.880 4.470 0.005 0.000 0.305 114 S C -0.058 174.341 174.600 -0.335 0.000 1.109 114 S CA -0.718 57.367 58.200 -0.192 0.000 1.099 114 S CB 0.833 63.981 63.200 -0.087 0.000 1.004 114 S HN 0.197 nan 8.310 nan 0.000 0.475 115 V N 4.112 123.723 119.914 -0.505 0.000 2.407 115 V HA 0.512 4.635 4.120 0.005 0.000 0.278 115 V C -0.887 174.774 176.094 -0.722 0.000 1.037 115 V CA -0.406 61.634 62.300 -0.432 0.000 0.900 115 V CB 0.158 31.796 31.823 -0.309 0.000 0.983 115 V HN 0.785 nan 8.190 nan 0.000 0.459 116 F N 4.608 124.466 119.950 -0.155 0.000 2.540 116 F HA 0.628 5.157 4.527 0.003 0.000 0.317 116 F C -0.118 175.464 175.800 -0.363 0.000 1.104 116 F CA -0.589 57.231 58.000 -0.300 0.000 0.913 116 F CB 1.904 40.655 39.000 -0.415 0.000 1.170 116 F HN 0.340 nan 8.300 nan 0.000 0.450 117 I N 3.133 123.592 120.570 -0.185 0.000 2.460 117 I HA 0.535 4.709 4.170 0.005 0.000 0.298 117 I C -1.570 174.402 176.117 -0.241 0.000 0.989 117 I CA -0.483 60.779 61.300 -0.064 0.000 1.173 117 I CB 1.006 39.106 38.000 0.168 0.000 1.338 117 I HN 0.488 nan 8.210 nan 0.000 0.456 118 F N 8.170 128.252 119.950 0.221 0.000 2.499 118 F HA 0.499 5.029 4.527 0.006 0.000 0.333 118 F C -2.070 173.738 175.800 0.013 0.000 1.138 118 F CA -2.032 56.012 58.000 0.073 0.000 0.945 118 F CB 1.643 40.682 39.000 0.065 0.000 1.181 118 F HN 0.316 nan 8.300 nan 0.000 0.435 119 P HA 0.159 nan 4.420 nan 0.000 0.274 119 P C -2.669 174.564 177.300 -0.112 0.000 1.237 119 P CA -1.390 61.541 63.100 -0.282 0.000 0.793 119 P CB 0.228 31.506 31.700 -0.703 0.000 0.977 120 P HA 0.065 nan 4.420 nan 0.000 0.274 120 P C 0.042 177.235 177.300 -0.178 0.000 1.231 120 P CA -0.018 62.947 63.100 -0.225 0.000 0.790 120 P CB 0.448 31.889 31.700 -0.432 0.000 0.951 121 S N 0.473 116.091 115.700 -0.136 0.000 2.669 121 S HA 0.211 4.684 4.470 0.005 0.000 0.270 121 S C 0.788 175.336 174.600 -0.087 0.000 1.225 121 S CA -0.508 57.634 58.200 -0.096 0.000 0.991 121 S CB 0.600 63.749 63.200 -0.084 0.000 0.987 121 S HN 0.350 nan 8.310 nan 0.000 0.552 122 D N 0.553 120.922 120.400 -0.051 0.000 2.149 122 D HA -0.089 4.554 4.640 0.005 0.000 0.201 122 D C 1.691 177.969 176.300 -0.037 0.000 0.972 122 D CA 1.212 55.193 54.000 -0.031 0.000 0.835 122 D CB -0.399 40.396 40.800 -0.009 0.000 0.966 122 D HN 0.854 nan 8.370 nan 0.000 0.476 123 E N 0.895 121.071 120.200 -0.041 0.000 2.086 123 E HA -0.287 4.066 4.350 0.005 0.000 0.200 123 E C 2.042 178.615 176.600 -0.046 0.000 1.012 123 E CA 1.517 57.893 56.400 -0.040 0.000 0.812 123 E CB 0.062 29.736 29.700 -0.044 0.000 0.743 123 E HN 0.266 nan 8.360 nan 0.000 0.453 124 Q N 0.102 119.864 119.800 -0.063 0.000 1.994 124 Q HA -0.150 4.193 4.340 0.005 0.000 0.198 124 Q C 2.468 178.428 176.000 -0.067 0.000 0.976 124 Q CA 1.178 56.939 55.803 -0.071 0.000 0.828 124 Q CB -0.167 28.514 28.738 -0.095 0.000 0.894 124 Q HN 0.378 nan 8.270 nan 0.000 0.432 125 L N 1.119 122.293 121.223 -0.081 0.000 2.010 125 L HA -0.338 4.005 4.340 0.005 0.000 0.219 125 L C 2.738 179.595 176.870 -0.022 0.000 1.077 125 L CA 1.736 56.540 54.840 -0.059 0.000 0.773 125 L CB -0.715 41.318 42.059 -0.042 0.000 0.892 125 L HN 0.360 nan 8.230 nan 0.000 0.436 126 K N 0.137 120.527 120.400 -0.017 0.000 2.229 126 K HA -0.278 4.045 4.320 0.005 0.000 0.213 126 K C 1.436 178.032 176.600 -0.007 0.000 1.038 126 K CA 2.326 58.608 56.287 -0.008 0.000 0.936 126 K CB -0.352 32.139 32.500 -0.014 0.000 0.771 126 K HN 0.555 nan 8.250 nan 0.000 0.480 127 S N -1.662 114.029 115.700 -0.015 0.000 2.624 127 S HA 0.359 4.832 4.470 0.005 0.000 0.246 127 S C 0.540 175.132 174.600 -0.013 0.000 1.072 127 S CA 0.143 58.335 58.200 -0.013 0.000 1.045 127 S CB 0.751 63.940 63.200 -0.017 0.000 0.851 127 S HN 0.438 nan 8.310 nan 0.000 0.480 128 G N 1.171 109.965 108.800 -0.009 0.000 2.338 128 G HA2 -0.198 3.765 3.960 0.005 0.000 0.296 128 G HA3 -0.198 3.765 3.960 0.005 0.000 0.296 128 G C -0.060 174.832 174.900 -0.014 0.000 1.040 128 G CA 0.348 45.447 45.100 -0.002 0.000 1.004 128 G HN 0.693 nan 8.290 nan 0.000 0.509 129 T N -0.855 113.676 114.554 -0.038 0.000 2.933 129 T HA 0.781 5.134 4.350 0.005 0.000 0.305 129 T C -0.236 174.401 174.700 -0.106 0.000 1.092 129 T CA 0.193 62.260 62.100 -0.055 0.000 1.008 129 T CB 2.180 71.017 68.868 -0.051 0.000 1.102 129 T HN 1.576 nan 8.240 nan 0.000 0.469 130 A N 1.818 124.553 122.820 -0.141 0.000 2.332 130 A HA 0.759 5.082 4.320 0.005 0.000 0.300 130 A C -0.239 177.206 177.584 -0.231 0.000 1.153 130 A CA -0.669 51.209 52.037 -0.266 0.000 0.764 130 A CB 1.053 19.771 19.000 -0.470 0.000 1.174 130 A HN 0.639 nan 8.150 nan 0.000 0.467 131 S N 0.889 116.464 115.700 -0.209 0.000 2.462 131 S HA 0.628 5.101 4.470 0.005 0.000 0.294 131 S C -0.255 174.252 174.600 -0.154 0.000 1.144 131 S CA -0.433 57.672 58.200 -0.159 0.000 1.088 131 S CB 1.329 64.470 63.200 -0.097 0.000 1.009 131 S HN 0.620 nan 8.310 nan 0.000 0.484 132 V N 3.668 123.490 119.914 -0.154 0.000 2.604 132 V HA 0.618 4.741 4.120 0.005 0.000 0.305 132 V C -0.709 175.487 176.094 0.171 0.000 1.043 132 V CA -0.683 61.593 62.300 -0.039 0.000 0.888 132 V CB 1.911 33.609 31.823 -0.208 0.000 0.995 132 V HN 0.674 nan 8.190 nan 0.000 0.429 133 V N 2.795 122.967 119.914 0.430 0.000 2.577 133 V HA 0.455 4.578 4.120 0.005 0.000 0.303 133 V C -0.438 175.983 176.094 0.544 0.000 1.042 133 V CA -0.528 62.063 62.300 0.485 0.000 0.872 133 V CB 1.718 33.759 31.823 0.363 0.000 0.998 133 V HN 0.983 nan 8.190 nan 0.000 0.423 134 c N 6.747 125.630 118.600 0.471 0.000 2.351 134 c HA 0.859 5.432 4.570 0.005 0.000 0.326 134 c C -0.478 173.731 174.090 0.198 0.000 1.272 134 c CA -0.454 55.994 56.329 0.198 0.000 1.650 134 c CB 0.625 43.072 42.510 -0.106 0.000 2.257 134 c HN 0.893 nan 8.230 nan 0.000 0.505 135 L N 7.339 128.675 121.223 0.188 0.000 2.341 135 L HA 0.685 5.028 4.340 0.005 0.000 0.278 135 L C -1.360 175.611 176.870 0.168 0.000 1.005 135 L CA -0.214 54.771 54.840 0.241 0.000 0.818 135 L CB 1.355 43.637 42.059 0.371 0.000 1.259 135 L HN 0.518 nan 8.230 nan 0.000 0.418 136 L N 5.253 126.569 121.223 0.156 0.000 2.280 136 L HA 0.458 4.801 4.340 0.005 0.000 0.287 136 L C -0.185 176.901 176.870 0.361 0.000 1.023 136 L CA -0.136 54.755 54.840 0.084 0.000 0.819 136 L CB 1.139 43.071 42.059 -0.211 0.000 1.212 136 L HN 0.776 nan 8.230 nan 0.000 0.420 137 N N 2.848 121.739 118.700 0.318 0.000 2.443 137 N HA 0.157 4.900 4.740 0.005 0.000 0.295 137 N C -0.184 175.523 175.510 0.328 0.000 1.076 137 N CA -0.506 52.745 53.050 0.335 0.000 0.919 137 N CB 1.055 39.724 38.487 0.304 0.000 1.176 137 N HN 0.568 nan 8.380 nan 0.000 0.487 138 N N 1.344 120.150 118.700 0.177 0.000 2.696 138 N HA -0.247 4.497 4.740 0.005 0.000 0.271 138 N C -1.037 174.537 175.510 0.107 0.000 0.997 138 N CA 0.557 53.642 53.050 0.057 0.000 0.801 138 N CB -1.352 37.165 38.487 0.050 0.000 0.913 138 N HN 0.341 nan 8.380 nan 0.000 0.557 139 F N -1.682 118.297 119.950 0.047 0.000 2.557 139 F HA 0.847 5.375 4.527 0.002 0.000 0.336 139 F C -0.126 175.811 175.800 0.228 0.000 1.058 139 F CA -1.479 56.523 58.000 0.004 0.000 0.988 139 F CB 1.125 39.967 39.000 -0.264 0.000 1.275 139 F HN 0.026 nan 8.300 nan 0.000 0.488 140 Y N 1.147 121.622 120.300 0.292 0.000 2.521 140 Y HA 0.423 4.976 4.550 0.004 0.000 0.328 140 Y C -2.875 173.311 175.900 0.477 0.000 1.151 140 Y CA -2.194 56.115 58.100 0.348 0.000 1.054 140 Y CB 2.128 40.690 38.460 0.169 0.000 1.338 140 Y HN 0.491 nan 8.280 nan 0.000 0.453 141 P HA 0.072 nan 4.420 nan 0.000 0.280 141 P C 0.145 177.358 177.300 -0.146 0.000 1.278 141 P CA 0.143 62.744 63.100 -0.831 0.000 0.787 141 P CB 0.889 32.272 31.700 -0.528 0.000 1.163 142 R N -0.113 120.184 120.500 -0.339 0.000 2.090 142 R HA -0.068 4.276 4.340 0.005 0.000 0.228 142 R C 1.086 177.359 176.300 -0.045 0.000 1.110 142 R CA 0.771 56.619 56.100 -0.421 0.000 0.973 142 R CB -0.163 29.688 30.300 -0.749 0.000 0.869 142 R HN 0.513 nan 8.270 nan 0.000 0.440 143 E N 0.764 120.918 120.200 -0.077 0.000 2.366 143 E HA 0.189 4.542 4.350 0.005 0.000 0.266 143 E C -1.671 174.932 176.600 0.005 0.000 1.015 143 E CA 0.217 56.585 56.400 -0.053 0.000 0.906 143 E CB 0.849 30.487 29.700 -0.103 0.000 0.979 143 E HN 0.377 nan 8.360 nan 0.000 0.443 144 A N 4.706 127.539 122.820 0.021 0.000 2.547 144 A HA 0.308 4.632 4.320 0.005 0.000 0.298 144 A C -1.229 176.329 177.584 -0.044 0.000 1.062 144 A CA -0.864 51.181 52.037 0.013 0.000 0.748 144 A CB 1.174 20.171 19.000 -0.005 0.000 1.288 144 A HN 0.592 nan 8.150 nan 0.000 0.396 145 K N 1.846 122.208 120.400 -0.062 0.000 2.240 145 K HA 0.638 4.961 4.320 0.005 0.000 0.271 145 K C -1.226 175.317 176.600 -0.096 0.000 1.018 145 K CA -0.423 55.826 56.287 -0.062 0.000 0.874 145 K CB 1.704 34.174 32.500 -0.051 0.000 1.098 145 K HN 0.871 nan 8.250 nan 0.000 0.458 146 V N 5.051 124.910 119.914 -0.092 0.000 2.398 146 V HA 0.349 4.472 4.120 0.005 0.000 0.286 146 V C -1.310 174.714 176.094 -0.117 0.000 1.026 146 V CA -0.256 61.955 62.300 -0.148 0.000 0.868 146 V CB 1.423 33.153 31.823 -0.155 0.000 0.982 146 V HN 0.948 nan 8.190 nan 0.000 0.443 147 Q N 5.444 125.145 119.800 -0.165 0.000 2.330 147 Q HA 0.390 4.733 4.340 0.005 0.000 0.269 147 Q C -1.637 174.289 176.000 -0.125 0.000 1.022 147 Q CA -0.350 55.407 55.803 -0.077 0.000 0.796 147 Q CB 2.476 31.185 28.738 -0.048 0.000 1.271 147 Q HN 0.812 nan 8.270 nan 0.000 0.450 148 W N 2.453 123.753 121.300 -0.001 0.000 2.365 148 W HA 0.383 5.048 4.660 0.008 0.000 0.316 148 W C 0.003 176.512 176.519 -0.017 0.000 1.164 148 W CA -0.230 57.120 57.345 0.007 0.000 1.204 148 W CB 1.120 30.597 29.460 0.028 0.000 1.213 148 W HN 0.220 nan 8.180 nan 0.000 0.539 149 K N 2.488 123.054 120.400 0.277 0.000 2.482 149 K HA 0.554 4.877 4.320 0.005 0.000 0.251 149 K C -1.511 175.121 176.600 0.052 0.000 0.936 149 K CA -0.997 55.353 56.287 0.105 0.000 0.791 149 K CB 2.428 34.939 32.500 0.020 0.000 1.213 149 K HN 0.116 nan 8.250 nan 0.000 0.428 150 V N 2.143 122.000 119.914 -0.095 0.000 2.378 150 V HA 0.130 4.253 4.120 0.005 0.000 0.288 150 V C -0.981 174.978 176.094 -0.226 0.000 1.016 150 V CA -0.967 61.133 62.300 -0.333 0.000 0.840 150 V CB 0.994 32.439 31.823 -0.631 0.000 0.994 150 V HN 0.876 nan 8.190 nan 0.000 0.431 151 D N 4.756 125.039 120.400 -0.195 0.000 3.003 151 D HA -0.212 4.431 4.640 0.005 0.000 0.223 151 D C 0.552 176.817 176.300 -0.058 0.000 1.204 151 D CA 1.029 54.972 54.000 -0.096 0.000 0.828 151 D CB -1.172 39.603 40.800 -0.042 0.000 0.918 151 D HN 0.913 nan 8.370 nan 0.000 0.401 152 N N -2.526 116.141 118.700 -0.055 0.000 2.828 152 N HA -0.215 4.528 4.740 0.005 0.000 0.248 152 N C -0.310 175.185 175.510 -0.026 0.000 1.044 152 N CA 1.460 54.489 53.050 -0.035 0.000 0.851 152 N CB -1.259 37.211 38.487 -0.029 0.000 1.136 152 N HN 0.796 nan 8.380 nan 0.000 0.572 153 A N 0.031 122.834 122.820 -0.029 0.000 2.310 153 A HA 0.648 4.971 4.320 0.005 0.000 0.304 153 A C 0.021 177.603 177.584 -0.004 0.000 1.231 153 A CA -0.615 51.412 52.037 -0.017 0.000 0.799 153 A CB 0.764 19.753 19.000 -0.019 0.000 1.162 153 A HN 0.198 nan 8.150 nan 0.000 0.486 154 L N 1.746 122.974 121.223 0.009 0.000 2.554 154 L HA 0.055 4.398 4.340 0.005 0.000 0.293 154 L C 0.225 177.117 176.870 0.038 0.000 1.252 154 L CA 1.367 56.225 54.840 0.029 0.000 0.862 154 L CB 0.123 42.195 42.059 0.021 0.000 1.113 154 L HN 0.705 nan 8.230 nan 0.000 0.510 155 Q N 2.536 122.380 119.800 0.074 0.000 2.351 155 Q HA 0.725 5.068 4.340 0.005 0.000 0.273 155 Q C -1.087 174.955 176.000 0.069 0.000 1.077 155 Q CA -0.677 55.168 55.803 0.069 0.000 0.843 155 Q CB 2.096 30.899 28.738 0.107 0.000 1.367 155 Q HN 0.770 nan 8.270 nan 0.000 0.449 156 S N -1.460 114.266 115.700 0.044 0.000 2.547 156 S HA 0.577 5.050 4.470 0.005 0.000 0.270 156 S C -0.011 174.603 174.600 0.024 0.000 1.150 156 S CA -0.382 57.841 58.200 0.040 0.000 0.850 156 S CB 1.708 64.927 63.200 0.030 0.000 1.118 156 S HN 0.892 nan 8.310 nan 0.000 0.461 157 G N 1.857 110.672 108.800 0.025 0.000 2.390 157 G HA2 -0.294 3.669 3.960 0.005 0.000 0.299 157 G HA3 -0.294 3.669 3.960 0.005 0.000 0.299 157 G C -0.033 174.867 174.900 0.000 0.000 1.002 157 G CA 0.755 45.863 45.100 0.014 0.000 0.979 157 G HN 1.158 nan 8.290 nan 0.000 0.513 158 N N -2.168 116.526 118.700 -0.011 0.000 2.361 158 N HA 0.341 5.084 4.740 0.005 0.000 0.253 158 N C -0.127 175.336 175.510 -0.078 0.000 1.413 158 N CA 0.021 53.044 53.050 -0.044 0.000 0.821 158 N CB 0.710 39.162 38.487 -0.057 0.000 1.380 158 N HN 0.716 nan 8.380 nan 0.000 0.493 159 S N -0.286 115.399 115.700 -0.027 0.000 2.541 159 S HA 0.482 4.955 4.470 0.005 0.000 0.271 159 S C -1.427 173.209 174.600 0.059 0.000 1.133 159 S CA -0.589 57.610 58.200 -0.001 0.000 0.876 159 S CB 2.654 65.879 63.200 0.042 0.000 1.105 159 S HN 0.207 nan 8.310 nan 0.000 0.470 160 Q N 0.761 120.607 119.800 0.078 0.000 2.397 160 Q HA 0.480 4.823 4.340 0.005 0.000 0.275 160 Q C -1.210 174.860 176.000 0.117 0.000 1.090 160 Q CA -0.754 55.100 55.803 0.084 0.000 0.809 160 Q CB 2.587 31.359 28.738 0.056 0.000 1.362 160 Q HN 0.865 nan 8.270 nan 0.000 0.431 161 E N 0.329 120.593 120.200 0.107 0.000 2.202 161 E HA 0.684 5.037 4.350 0.005 0.000 0.272 161 E C -1.199 175.461 176.600 0.100 0.000 0.951 161 E CA -0.657 55.814 56.400 0.117 0.000 0.813 161 E CB 2.113 31.879 29.700 0.111 0.000 1.151 161 E HN 0.291 nan 8.360 nan 0.000 0.398 162 S N 1.604 117.372 115.700 0.113 0.000 2.541 162 S HA 0.551 5.024 4.470 0.005 0.000 0.280 162 S C -1.488 173.185 174.600 0.123 0.000 1.112 162 S CA -0.609 57.652 58.200 0.102 0.000 0.925 162 S CB 1.551 64.805 63.200 0.091 0.000 1.067 162 S HN 0.441 nan 8.310 nan 0.000 0.479 163 V N 3.044 123.026 119.914 0.113 0.000 2.760 163 V HA 0.555 4.678 4.120 0.005 0.000 0.309 163 V C 0.481 176.649 176.094 0.123 0.000 1.077 163 V CA -0.962 61.419 62.300 0.136 0.000 0.910 163 V CB 1.698 33.600 31.823 0.132 0.000 1.008 163 V HN 0.991 nan 8.190 nan 0.000 0.424 164 T N 0.340 114.967 114.554 0.122 0.000 2.813 164 T HA 0.396 4.750 4.350 0.005 0.000 0.297 164 T C 0.134 174.906 174.700 0.120 0.000 1.036 164 T CA -0.457 61.696 62.100 0.088 0.000 1.044 164 T CB 0.961 69.853 68.868 0.040 0.000 0.993 164 T HN 0.595 nan 8.240 nan 0.000 0.535 165 E N 0.711 120.951 120.200 0.066 0.000 2.410 165 E HA 0.081 4.434 4.350 0.005 0.000 0.255 165 E C 0.326 176.871 176.600 -0.091 0.000 1.194 165 E CA -0.157 56.275 56.400 0.053 0.000 0.955 165 E CB 0.250 29.970 29.700 0.032 0.000 0.988 165 E HN 0.665 nan 8.360 nan 0.000 0.461 166 Q N 1.440 121.117 119.800 -0.204 0.000 2.242 166 Q HA -0.070 4.273 4.340 0.005 0.000 0.284 166 Q C -0.421 175.417 176.000 -0.270 0.000 1.130 166 Q CA 0.208 55.741 55.803 -0.450 0.000 0.940 166 Q CB 0.201 28.712 28.738 -0.378 0.000 1.146 166 Q HN 0.285 nan 8.270 nan 0.000 0.388 167 D N 0.935 121.172 120.400 -0.271 0.000 2.472 167 D HA -0.089 4.554 4.640 0.005 0.000 0.237 167 D C 1.054 177.264 176.300 -0.149 0.000 1.141 167 D CA 0.561 54.461 54.000 -0.166 0.000 0.875 167 D CB 0.926 41.639 40.800 -0.144 0.000 1.192 167 D HN 0.486 nan 8.370 nan 0.000 0.450 168 S N 3.456 119.096 115.700 -0.100 0.000 2.402 168 S HA -0.182 4.291 4.470 0.005 0.000 0.229 168 S C 1.701 176.251 174.600 -0.083 0.000 1.021 168 S CA 0.834 58.985 58.200 -0.082 0.000 0.974 168 S CB -0.195 62.977 63.200 -0.046 0.000 0.800 168 S HN 0.562 nan 8.310 nan 0.000 0.484 169 K N 1.440 121.793 120.400 -0.078 0.000 2.076 169 K HA -0.102 4.221 4.320 0.005 0.000 0.204 169 K C 0.763 177.309 176.600 -0.089 0.000 1.051 169 K CA 1.802 58.047 56.287 -0.069 0.000 0.949 169 K CB -0.069 32.400 32.500 -0.052 0.000 0.726 169 K HN 0.671 nan 8.250 nan 0.000 0.443 170 D N -2.655 117.675 120.400 -0.116 0.000 2.530 170 D HA 0.074 4.717 4.640 0.005 0.000 0.253 170 D C -0.199 175.987 176.300 -0.191 0.000 1.338 170 D CA 0.011 53.933 54.000 -0.131 0.000 0.806 170 D CB 0.431 41.174 40.800 -0.095 0.000 1.160 170 D HN -0.014 nan 8.370 nan 0.000 0.514 171 S N -0.706 114.855 115.700 -0.231 0.000 3.361 171 S HA -0.165 4.308 4.470 0.005 0.000 0.288 171 S C 0.559 174.951 174.600 -0.347 0.000 1.269 171 S CA 1.105 59.116 58.200 -0.316 0.000 0.976 171 S CB -2.398 60.583 63.200 -0.365 0.000 1.162 171 S HN 0.842 nan 8.310 nan 0.000 0.643 172 T N -0.723 113.661 114.554 -0.284 0.000 2.874 172 T HA 0.688 5.041 4.350 0.005 0.000 0.281 172 T C -0.081 174.316 174.700 -0.505 0.000 0.994 172 T CA -0.524 61.415 62.100 -0.268 0.000 1.015 172 T CB 0.768 69.556 68.868 -0.133 0.000 1.028 172 T HN 0.191 nan 8.240 nan 0.000 0.523 173 Y N -0.381 119.690 120.300 -0.381 0.000 2.453 173 Y HA 0.593 5.146 4.550 0.005 0.000 0.326 173 Y C 0.696 176.114 175.900 -0.802 0.000 1.186 173 Y CA -0.697 57.065 58.100 -0.565 0.000 1.200 173 Y CB 2.106 40.136 38.460 -0.715 0.000 1.247 173 Y HN 0.704 nan 8.280 nan 0.000 0.482 174 S N 2.237 117.803 115.700 -0.224 0.000 2.541 174 S HA 0.649 5.122 4.470 0.005 0.000 0.280 174 S C -1.677 173.081 174.600 0.264 0.000 1.112 174 S CA -0.797 57.444 58.200 0.068 0.000 0.925 174 S CB 1.728 64.998 63.200 0.116 0.000 1.067 174 S HN 0.586 nan 8.310 nan 0.000 0.479 175 L N 2.451 123.962 121.223 0.480 0.000 2.408 175 L HA 0.819 5.162 4.340 0.005 0.000 0.268 175 L C -0.673 176.345 176.870 0.246 0.000 0.986 175 L CA -0.336 54.708 54.840 0.341 0.000 0.820 175 L CB 1.962 44.261 42.059 0.400 0.000 1.303 175 L HN 0.758 nan 8.230 nan 0.000 0.411 176 S N 2.185 118.003 115.700 0.197 0.000 2.472 176 S HA 0.670 5.143 4.470 0.005 0.000 0.303 176 S C -0.527 174.186 174.600 0.189 0.000 1.099 176 S CA -0.621 57.695 58.200 0.193 0.000 1.077 176 S CB 1.716 65.022 63.200 0.177 0.000 1.031 176 S HN 0.669 nan 8.310 nan 0.000 0.487 177 S N 1.786 117.623 115.700 0.229 0.000 2.519 177 S HA 0.648 5.121 4.470 0.005 0.000 0.309 177 S C -0.876 173.993 174.600 0.448 0.000 1.100 177 S CA -0.494 57.890 58.200 0.306 0.000 1.059 177 S CB 0.870 64.251 63.200 0.301 0.000 1.008 177 S HN 0.804 nan 8.310 nan 0.000 0.478 178 T N 5.313 120.049 114.554 0.304 0.000 2.772 178 T HA 0.390 4.743 4.350 0.005 0.000 0.288 178 T C -0.619 174.059 174.700 -0.038 0.000 0.994 178 T CA -0.406 61.792 62.100 0.163 0.000 0.951 178 T CB 0.945 69.862 68.868 0.083 0.000 0.933 178 T HN 0.548 nan 8.240 nan 0.000 0.447 179 L N 4.140 125.148 121.223 -0.358 0.000 2.283 179 L HA 0.403 4.747 4.340 0.005 0.000 0.287 179 L C 0.134 176.806 176.870 -0.331 0.000 1.073 179 L CA 0.271 54.742 54.840 -0.615 0.000 0.822 179 L CB 0.539 41.798 42.059 -1.334 0.000 1.186 179 L HN 0.558 nan 8.230 nan 0.000 0.436 180 T N 6.730 121.162 114.554 -0.204 0.000 2.744 180 T HA 0.589 4.942 4.350 0.005 0.000 0.291 180 T C -0.356 174.276 174.700 -0.113 0.000 0.957 180 T CA -0.155 61.863 62.100 -0.136 0.000 1.002 180 T CB 0.311 69.129 68.868 -0.082 0.000 0.919 180 T HN 0.411 nan 8.240 nan 0.000 0.468 181 L N 2.550 123.715 121.223 -0.097 0.000 2.422 181 L HA 0.478 4.821 4.340 0.005 0.000 0.264 181 L C 0.664 177.527 176.870 -0.012 0.000 0.984 181 L CA -1.134 53.687 54.840 -0.033 0.000 0.819 181 L CB 2.392 44.462 42.059 0.018 0.000 1.330 181 L HN 0.683 nan 8.230 nan 0.000 0.410 182 S N 0.464 116.177 115.700 0.022 0.000 2.580 182 S HA 0.005 4.478 4.470 0.005 0.000 0.261 182 S C 0.870 175.509 174.600 0.066 0.000 1.366 182 S CA -0.284 57.935 58.200 0.031 0.000 0.996 182 S CB 0.889 64.114 63.200 0.041 0.000 0.902 182 S HN 0.784 nan 8.310 nan 0.000 0.566 183 K N 0.617 121.052 120.400 0.058 0.000 2.211 183 K HA -0.099 4.225 4.320 0.005 0.000 0.203 183 K C 2.217 178.901 176.600 0.141 0.000 1.050 183 K CA 1.009 57.358 56.287 0.104 0.000 0.945 183 K CB -0.806 31.735 32.500 0.069 0.000 0.732 183 K HN 0.735 nan 8.250 nan 0.000 0.451 184 A N 1.965 124.845 122.820 0.101 0.000 1.849 184 A HA -0.243 4.081 4.320 0.005 0.000 0.217 184 A C 1.611 179.269 177.584 0.123 0.000 1.202 184 A CA 2.329 54.421 52.037 0.091 0.000 0.629 184 A CB -0.837 18.201 19.000 0.064 0.000 0.834 184 A HN 0.394 nan 8.150 nan 0.000 0.447 185 D N -2.175 118.318 120.400 0.155 0.000 2.178 185 D HA -0.114 4.529 4.640 0.005 0.000 0.202 185 D C 1.623 178.127 176.300 0.340 0.000 0.974 185 D CA 1.221 55.358 54.000 0.228 0.000 0.841 185 D CB -0.409 40.518 40.800 0.213 0.000 0.953 185 D HN 0.566 nan 8.370 nan 0.000 0.478 186 Y N 1.503 121.917 120.300 0.189 0.000 2.315 186 Y HA -0.153 4.400 4.550 0.005 0.000 0.288 186 Y C 0.948 177.003 175.900 0.258 0.000 1.154 186 Y CA 1.300 59.537 58.100 0.227 0.000 1.229 186 Y CB 0.072 38.577 38.460 0.074 0.000 0.980 186 Y HN 0.030 nan 8.280 nan 0.000 0.540 187 E N -0.937 119.331 120.200 0.113 0.000 2.499 187 E HA 0.086 4.439 4.350 0.005 0.000 0.199 187 E C 0.970 177.558 176.600 -0.019 0.000 1.016 187 E CA -0.011 56.395 56.400 0.010 0.000 0.933 187 E CB 0.315 30.056 29.700 0.068 0.000 1.050 187 E HN 0.381 nan 8.360 nan 0.000 0.462 188 K N -0.049 120.331 120.400 -0.033 0.000 2.440 188 K HA 0.167 4.491 4.320 0.005 0.000 0.207 188 K C 0.212 176.607 176.600 -0.342 0.000 1.112 188 K CA 0.028 56.215 56.287 -0.167 0.000 1.036 188 K CB 0.866 33.246 32.500 -0.200 0.000 0.935 188 K HN 0.141 nan 8.250 nan 0.000 0.564 189 H N -0.030 118.975 119.070 -0.109 0.000 2.595 189 H HA 0.274 4.833 4.556 0.005 0.000 0.346 189 H C 0.374 175.572 175.328 -0.216 0.000 1.181 189 H CA -0.287 55.626 56.048 -0.226 0.000 1.242 189 H CB 2.664 32.169 29.762 -0.428 0.000 1.652 189 H HN -0.158 nan 8.280 nan 0.000 0.548 190 K N 0.469 120.796 120.400 -0.123 0.000 2.380 190 K HA 0.110 4.433 4.320 0.005 0.000 0.200 190 K C -0.055 176.477 176.600 -0.113 0.000 1.201 190 K CA 0.197 56.440 56.287 -0.075 0.000 0.916 190 K CB 1.010 33.482 32.500 -0.047 0.000 1.187 190 K HN 0.222 nan 8.250 nan 0.000 0.498 191 V N 2.618 122.394 119.914 -0.230 0.000 2.294 191 V HA 0.372 4.495 4.120 0.005 0.000 0.272 191 V C -1.634 174.226 176.094 -0.391 0.000 1.027 191 V CA -0.646 61.519 62.300 -0.225 0.000 0.823 191 V CB 0.094 31.839 31.823 -0.130 0.000 1.030 191 V HN 0.104 nan 8.190 nan 0.000 0.457 192 Y N 4.847 124.928 120.300 -0.365 0.000 2.323 192 Y HA 0.805 5.358 4.550 0.005 0.000 0.331 192 Y C 0.566 176.346 175.900 -0.199 0.000 1.092 192 Y CA 0.196 58.137 58.100 -0.264 0.000 1.150 192 Y CB 1.949 40.190 38.460 -0.366 0.000 1.200 192 Y HN 0.869 nan 8.280 nan 0.000 0.472 193 A N 1.518 124.420 122.820 0.136 0.000 2.572 193 A HA 0.680 5.003 4.320 0.005 0.000 0.295 193 A C -1.737 175.790 177.584 -0.096 0.000 1.072 193 A CA -0.744 51.307 52.037 0.023 0.000 0.691 193 A CB 1.220 20.197 19.000 -0.038 0.000 1.291 193 A HN 0.827 nan 8.150 nan 0.000 0.404 194 c N 1.053 119.479 118.600 -0.290 0.000 2.369 194 c HA 0.787 5.361 4.570 0.005 0.000 0.322 194 c C -0.366 173.517 174.090 -0.345 0.000 1.258 194 c CA -0.226 55.753 56.329 -0.582 0.000 1.487 194 c CB 0.281 42.326 42.510 -0.775 0.000 2.165 194 c HN 0.950 nan 8.230 nan 0.000 0.483 195 E N 3.806 123.820 120.200 -0.311 0.000 2.227 195 E HA 0.753 5.107 4.350 0.005 0.000 0.268 195 E C -1.639 174.838 176.600 -0.206 0.000 0.907 195 E CA -0.496 55.780 56.400 -0.207 0.000 0.786 195 E CB 1.960 31.575 29.700 -0.141 0.000 1.191 195 E HN 0.578 nan 8.360 nan 0.000 0.411 196 V N 3.221 123.033 119.914 -0.171 0.000 2.525 196 V HA 0.307 4.430 4.120 0.005 0.000 0.299 196 V C -0.620 175.404 176.094 -0.115 0.000 1.034 196 V CA -0.706 61.493 62.300 -0.167 0.000 0.863 196 V CB 1.953 33.652 31.823 -0.208 0.000 0.999 196 V HN 0.749 nan 8.190 nan 0.000 0.423 197 T N 4.071 118.569 114.554 -0.093 0.000 2.794 197 T HA 0.688 5.041 4.350 0.005 0.000 0.280 197 T C -0.896 173.793 174.700 -0.018 0.000 0.987 197 T CA -0.336 61.729 62.100 -0.058 0.000 0.993 197 T CB 0.744 69.576 68.868 -0.060 0.000 0.939 197 T HN 0.876 nan 8.240 nan 0.000 0.449 198 H N 1.242 120.245 119.070 -0.112 0.000 3.123 198 H HA 0.214 4.773 4.556 0.005 0.000 0.346 198 H C 0.367 175.662 175.328 -0.055 0.000 1.138 198 H CA -0.560 55.429 56.048 -0.098 0.000 1.273 198 H CB 1.417 31.090 29.762 -0.148 0.000 1.926 198 H HN 0.457 nan 8.280 nan 0.000 0.524 199 Q N 3.283 122.876 119.800 -0.344 0.000 2.515 199 Q HA 0.020 4.363 4.340 0.005 0.000 0.212 199 Q C 0.635 176.654 176.000 0.032 0.000 0.970 199 Q CA 1.347 57.070 55.803 -0.133 0.000 0.941 199 Q CB 0.089 28.722 28.738 -0.174 0.000 0.998 199 Q HN 0.909 nan 8.270 nan 0.000 0.518 200 G N 0.789 109.744 108.800 0.259 0.000 2.453 200 G HA2 0.072 4.036 3.960 0.005 0.000 0.215 200 G HA3 0.072 4.036 3.960 0.005 0.000 0.215 200 G C 0.732 175.707 174.900 0.125 0.000 1.147 200 G CA -0.208 45.037 45.100 0.242 0.000 0.802 200 G HN 0.253 nan 8.290 nan 0.000 0.535 201 L N 1.164 122.451 121.223 0.106 0.000 2.472 201 L HA 0.183 4.526 4.340 0.005 0.000 0.260 201 L C 2.070 178.951 176.870 0.018 0.000 1.209 201 L CA -0.102 54.758 54.840 0.034 0.000 0.817 201 L CB 1.286 43.349 42.059 0.007 0.000 1.106 201 L HN 0.181 nan 8.230 nan 0.000 0.479 202 S N -1.029 114.672 115.700 0.001 0.000 2.414 202 S HA 0.036 4.509 4.470 0.005 0.000 0.227 202 S C 0.523 175.116 174.600 -0.012 0.000 1.022 202 S CA 0.351 58.549 58.200 -0.004 0.000 0.958 202 S CB -0.158 63.038 63.200 -0.007 0.000 0.797 202 S HN 0.761 nan 8.310 nan 0.000 0.493 203 S N -0.326 115.363 115.700 -0.019 0.000 2.595 203 S HA 0.550 5.023 4.470 0.005 0.000 0.270 203 S C -3.547 171.030 174.600 -0.039 0.000 1.145 203 S CA -1.542 56.642 58.200 -0.027 0.000 0.825 203 S CB 0.168 63.352 63.200 -0.027 0.000 1.107 203 S HN -0.011 nan 8.310 nan 0.000 0.461 204 P HA 0.126 nan 4.420 nan 0.000 0.263 204 P C -0.808 176.447 177.300 -0.075 0.000 1.162 204 P CA -0.063 62.999 63.100 -0.063 0.000 0.758 204 P CB 0.174 31.836 31.700 -0.064 0.000 0.773 205 V N 4.177 124.033 119.914 -0.098 0.000 2.481 205 V HA 0.264 4.387 4.120 0.005 0.000 0.286 205 V C 0.528 176.547 176.094 -0.126 0.000 1.042 205 V CA 0.072 62.306 62.300 -0.110 0.000 0.928 205 V CB 1.699 33.443 31.823 -0.132 0.000 0.986 205 V HN 0.497 nan 8.190 nan 0.000 0.462 206 T N 5.830 120.318 114.554 -0.110 0.000 2.770 206 T HA 0.402 4.756 4.350 0.005 0.000 0.283 206 T C -0.344 174.292 174.700 -0.108 0.000 0.988 206 T CA -0.684 61.348 62.100 -0.114 0.000 0.957 206 T CB 0.556 69.372 68.868 -0.086 0.000 0.930 206 T HN 0.399 nan 8.240 nan 0.000 0.443 207 K N 2.868 123.191 120.400 -0.128 0.000 2.235 207 K HA 0.648 4.972 4.320 0.005 0.000 0.266 207 K C -0.255 176.319 176.600 -0.043 0.000 0.980 207 K CA -0.585 55.649 56.287 -0.089 0.000 0.849 207 K CB 1.794 34.221 32.500 -0.123 0.000 1.098 207 K HN 0.756 nan 8.250 nan 0.000 0.445 208 S N 1.843 117.554 115.700 0.020 0.000 2.564 208 S HA 0.770 5.244 4.470 0.005 0.000 0.274 208 S C -0.631 174.064 174.600 0.158 0.000 1.124 208 S CA -0.939 57.290 58.200 0.048 0.000 0.869 208 S CB 1.059 64.252 63.200 -0.012 0.000 1.105 208 S HN 0.455 nan 8.310 nan 0.000 0.472 209 F N -0.271 119.757 119.950 0.131 0.000 2.618 209 F HA 0.790 5.320 4.527 0.004 0.000 0.332 209 F C -0.885 175.008 175.800 0.154 0.000 1.061 209 F CA -1.135 56.942 58.000 0.128 0.000 0.974 209 F CB 1.191 40.273 39.000 0.138 0.000 1.310 209 F HN 0.481 nan 8.300 nan 0.000 0.491 210 N N 1.553 120.454 118.700 0.336 0.000 2.518 210 N HA 0.208 4.951 4.740 0.005 0.000 0.254 210 N C -0.022 175.680 175.510 0.319 0.000 0.979 210 N CA -0.576 52.589 53.050 0.193 0.000 0.930 210 N CB 2.014 40.573 38.487 0.120 0.000 1.152 210 N HN 0.740 nan 8.380 nan 0.000 0.505 211 R N 1.660 122.336 120.500 0.292 0.000 2.387 211 R HA -0.047 4.297 4.340 0.005 0.000 0.203 211 R C 0.340 176.743 176.300 0.171 0.000 1.121 211 R CA 0.298 56.584 56.100 0.310 0.000 1.129 211 R CB -0.758 29.655 30.300 0.188 0.000 0.905 211 R HN 0.830 nan 8.270 nan 0.000 0.477 212 G N 2.213 111.098 108.800 0.141 0.000 2.334 212 G HA2 -0.327 3.637 3.960 0.005 0.000 0.279 212 G HA3 -0.327 3.637 3.960 0.005 0.000 0.279 212 G C -0.314 174.626 174.900 0.067 0.000 0.918 212 G CA 1.030 46.188 45.100 0.098 0.000 1.314 212 G HN 0.674 nan 8.290 nan 0.000 0.463 213 E N 0.000 120.227 120.200 0.045 0.000 2.725 213 E HA 0.000 4.353 4.350 0.005 0.000 0.291 213 E CA 0.000 56.417 56.400 0.029 0.000 0.976 213 E CB 0.000 29.717 29.700 0.028 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440