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 3knl_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 3 R N 0.492 120.984 120.500 -0.014 0.000 2.437 3 R HA 0.247 4.587 4.340 0.000 0.000 0.257 3 R C 1.347 177.640 176.300 -0.012 0.000 0.927 3 R CA 0.371 56.464 56.100 -0.013 0.000 1.078 3 R CB 0.208 30.503 30.300 -0.008 0.000 1.161 3 R HN 0.759 nan 8.270 nan 0.000 0.529 4 R N -0.472 120.020 120.500 -0.013 0.000 1.835 4 R HA 0.262 4.602 4.340 0.000 0.000 0.162 4 R C -0.097 176.195 176.300 -0.014 0.000 1.911 4 R CA -0.135 55.958 56.100 -0.012 0.000 1.491 4 R CB 0.013 30.307 30.300 -0.010 0.000 1.166 4 R HN -0.186 nan 8.270 nan 0.000 0.478 5 R N 1.581 122.072 120.500 -0.014 0.000 2.368 5 R HA 0.220 4.560 4.340 0.000 0.000 0.302 5 R C 0.469 176.757 176.300 -0.020 0.000 1.002 5 R CA -0.165 55.926 56.100 -0.016 0.000 0.929 5 R CB 0.654 30.945 30.300 -0.014 0.000 1.073 5 R HN 0.173 nan 8.270 nan 0.000 0.464 6 R N 2.185 122.671 120.500 -0.022 0.000 2.425 6 R HA -0.034 4.306 4.340 0.000 0.000 0.206 6 R C -0.541 175.743 176.300 -0.026 0.000 1.117 6 R CA 0.869 56.953 56.100 -0.027 0.000 1.098 6 R CB -0.494 29.789 30.300 -0.028 0.000 0.843 6 R HN 0.821 nan 8.270 nan 0.000 0.480 7 A N 0.687 123.494 122.820 -0.022 0.000 2.428 7 A HA -0.216 4.104 4.320 0.000 0.000 0.683 7 A C -0.507 177.065 177.584 -0.020 0.000 0.144 7 A CA 0.505 52.529 52.037 -0.021 0.000 0.064 7 A CB -0.406 18.580 19.000 -0.023 0.000 3.958 7 A HN 0.618 nan 8.150 nan 0.000 0.546 8 E N 1.026 121.216 120.200 -0.017 0.000 2.217 8 E HA 0.326 4.676 4.350 0.000 0.000 0.279 8 E C 0.264 176.854 176.600 -0.017 0.000 1.068 8 E CA -0.322 56.069 56.400 -0.016 0.000 0.882 8 E CB 0.706 30.398 29.700 -0.013 0.000 1.039 8 E HN 0.579 nan 8.360 nan 0.000 0.418 9 V N 5.885 125.788 119.914 -0.018 0.000 2.220 9 V HA -0.059 4.061 4.120 0.000 0.000 0.236 9 V C 0.989 177.074 176.094 -0.016 0.000 1.314 9 V CA 0.320 62.608 62.300 -0.020 0.000 1.349 9 V CB -1.238 30.573 31.823 -0.021 0.000 1.428 9 V HN 0.627 nan 8.190 nan 0.000 0.495 10 R N 2.470 122.960 120.500 -0.016 0.000 2.478 10 R HA -0.140 4.200 4.340 0.000 0.000 0.277 10 R C 0.341 176.634 176.300 -0.012 0.000 0.913 10 R CA 0.359 56.451 56.100 -0.013 0.000 1.125 10 R CB 0.233 30.525 30.300 -0.014 0.000 0.863 10 R HN 0.611 nan 8.270 nan 0.000 0.426 11 Q N 2.685 122.479 119.800 -0.009 0.000 2.299 11 Q HA 0.348 4.688 4.340 0.000 0.000 0.246 11 Q C -0.650 175.346 176.000 -0.007 0.000 0.935 11 Q CA -0.096 55.702 55.803 -0.007 0.000 0.887 11 Q CB 1.250 29.985 28.738 -0.004 0.000 1.223 11 Q HN 0.531 nan 8.270 nan 0.000 0.439 12 L N 2.143 123.362 121.223 -0.005 0.000 2.317 12 L HA 0.386 4.726 4.340 0.000 0.000 0.281 12 L C -0.177 176.693 176.870 0.000 0.000 1.024 12 L CA -0.738 54.099 54.840 -0.005 0.000 0.810 12 L CB 1.753 43.807 42.059 -0.008 0.000 1.240 12 L HN 0.626 nan 8.230 nan 0.000 0.427 13 Q N 5.037 124.838 119.800 0.002 0.000 2.314 13 Q HA 0.279 4.619 4.340 0.000 0.000 0.258 13 Q C -2.305 173.703 176.000 0.014 0.000 0.954 13 Q CA -1.267 54.541 55.803 0.008 0.000 0.890 13 Q CB 1.197 29.940 28.738 0.009 0.000 1.210 13 Q HN 0.267 nan 8.270 nan 0.000 0.410 14 P HA -0.077 nan 4.420 nan 0.000 0.268 14 P C -0.943 176.386 177.300 0.048 0.000 1.208 14 P CA -0.091 63.029 63.100 0.033 0.000 0.777 14 P CB 0.475 32.196 31.700 0.035 0.000 0.875 15 D N 0.713 121.156 120.400 0.071 0.000 2.363 15 D HA 0.018 4.658 4.640 0.000 0.000 0.240 15 D C 0.916 177.281 176.300 0.109 0.000 1.236 15 D CA 0.229 54.301 54.000 0.121 0.000 0.927 15 D CB 0.549 41.461 40.800 0.186 0.000 1.150 15 D HN 0.172 nan 8.370 nan 0.000 0.458 16 L N 1.365 122.659 121.223 0.118 0.000 2.262 16 L HA 0.018 4.358 4.340 0.000 0.000 0.197 16 L C 2.300 179.168 176.870 -0.004 0.000 1.073 16 L CA -0.049 54.817 54.840 0.043 0.000 0.800 16 L CB -0.606 41.466 42.059 0.022 0.000 0.987 16 L HN 0.269 nan 8.230 nan 0.000 0.470 17 V N -0.356 119.530 119.914 -0.047 0.000 2.221 17 V HA -0.293 3.827 4.120 0.000 0.000 0.240 17 V C 2.046 178.093 176.094 -0.078 0.000 1.041 17 V CA 1.928 64.119 62.300 -0.181 0.000 0.991 17 V CB -0.686 30.865 31.823 -0.453 0.000 0.634 17 V HN 0.280 nan 8.190 nan 0.000 0.450 18 Y N 0.874 121.209 120.300 0.059 0.000 2.529 18 Y HA 0.410 4.960 4.550 0.000 0.000 0.290 18 Y C 1.631 177.565 175.900 0.056 0.000 1.177 18 Y CA 0.224 58.367 58.100 0.071 0.000 1.305 18 Y CB -0.774 37.759 38.460 0.121 0.000 1.047 18 Y HN 0.426 nan 8.280 nan 0.000 0.522 19 G N 1.988 110.904 108.800 0.194 0.000 2.269 19 G HA2 -0.220 3.740 3.960 0.000 0.000 0.237 19 G HA3 -0.220 3.740 3.960 0.000 0.000 0.237 19 G C -0.828 174.144 174.900 0.120 0.000 0.761 19 G CA 0.516 45.688 45.100 0.120 0.000 1.141 19 G HN 0.341 nan 8.290 nan 0.000 0.319 20 D N 0.321 120.783 120.400 0.103 0.000 2.836 20 D HA 0.308 4.948 4.640 0.000 0.000 0.215 20 D C 1.416 177.736 176.300 0.033 0.000 1.255 20 D CA 0.110 54.151 54.000 0.068 0.000 0.822 20 D CB 1.840 42.682 40.800 0.070 0.000 1.656 20 D HN 0.596 nan 8.370 nan 0.000 0.511 21 V N 2.085 122.017 119.914 0.030 0.000 2.255 21 V HA -0.118 4.002 4.120 0.000 0.000 0.243 21 V C 2.385 178.488 176.094 0.015 0.000 1.038 21 V CA 1.077 63.388 62.300 0.017 0.000 1.008 21 V CB -0.890 30.944 31.823 0.017 0.000 0.645 21 V HN 0.550 nan 8.190 nan 0.000 0.449 22 L N 0.426 121.671 121.223 0.036 0.000 2.351 22 L HA -0.063 4.277 4.340 0.000 0.000 0.220 22 L C 2.105 179.037 176.870 0.104 0.000 1.127 22 L CA 1.800 56.683 54.840 0.071 0.000 0.786 22 L CB -0.592 41.523 42.059 0.094 0.000 0.914 22 L HN 0.228 nan 8.230 nan 0.000 0.443 23 V N -1.114 118.785 119.914 -0.026 0.000 2.492 23 V HA -0.149 3.971 4.120 0.000 0.000 0.241 23 V C 2.614 178.553 176.094 -0.258 0.000 1.041 23 V CA 1.488 63.618 62.300 -0.283 0.000 1.057 23 V CB -0.795 30.762 31.823 -0.444 0.000 0.711 23 V HN 0.684 nan 8.190 nan 0.000 0.468 24 T N -0.059 114.410 114.554 -0.142 0.000 2.720 24 T HA -0.228 4.122 4.350 0.000 0.000 0.268 24 T C 1.953 176.602 174.700 -0.085 0.000 1.037 24 T CA 1.840 63.872 62.100 -0.114 0.000 1.144 24 T CB -0.589 68.252 68.868 -0.045 0.000 0.864 24 T HN 0.445 nan 8.240 nan 0.000 0.444 25 A N 0.912 123.716 122.820 -0.027 0.000 1.917 25 A HA 0.010 4.330 4.320 0.000 0.000 0.219 25 A C 2.101 179.699 177.584 0.023 0.000 1.182 25 A CA 1.855 53.892 52.037 0.001 0.000 0.633 25 A CB -1.195 17.821 19.000 0.027 0.000 0.819 25 A HN 0.595 nan 8.150 nan 0.000 0.448 26 F N 0.507 120.392 119.950 -0.108 0.000 2.128 26 F HA -0.034 4.493 4.527 0.000 0.000 0.295 26 F C 1.939 177.630 175.800 -0.181 0.000 1.100 26 F CA 1.366 59.309 58.000 -0.094 0.000 1.260 26 F CB -0.269 38.734 39.000 0.006 0.000 1.009 26 F HN 0.166 nan 8.300 nan 0.000 0.476 27 I N 0.570 120.951 120.570 -0.315 0.000 2.335 27 I HA -0.334 3.836 4.170 0.000 0.000 0.251 27 I C 1.944 177.898 176.117 -0.272 0.000 1.129 27 I CA 1.089 62.152 61.300 -0.395 0.000 1.402 27 I CB -0.672 37.111 38.000 -0.361 0.000 1.069 27 I HN 0.233 nan 8.210 nan 0.000 0.424 28 N N 0.914 119.500 118.700 -0.190 0.000 2.171 28 N HA -0.116 4.624 4.740 0.000 0.000 0.184 28 N C 1.809 177.229 175.510 -0.150 0.000 1.021 28 N CA 0.947 53.918 53.050 -0.132 0.000 0.854 28 N CB -0.157 38.280 38.487 -0.083 0.000 0.994 28 N HN 0.245 nan 8.380 nan 0.000 0.426 29 K N 1.309 121.599 120.400 -0.184 0.000 2.152 29 K HA -0.014 4.306 4.320 0.000 0.000 0.206 29 K C 1.874 178.343 176.600 -0.219 0.000 1.048 29 K CA 0.537 56.718 56.287 -0.177 0.000 0.933 29 K CB -0.289 32.109 32.500 -0.169 0.000 0.721 29 K HN 0.259 nan 8.250 nan 0.000 0.447 30 I N 0.473 120.843 120.570 -0.333 0.000 2.676 30 I HA -0.063 4.107 4.170 0.000 0.000 0.259 30 I C 1.448 177.467 176.117 -0.162 0.000 1.194 30 I CA 0.168 61.300 61.300 -0.280 0.000 1.473 30 I CB -0.759 37.033 38.000 -0.347 0.000 1.096 30 I HN 0.180 nan 8.210 nan 0.000 0.443 31 M N 2.280 121.792 119.600 -0.146 0.000 2.269 31 M HA 0.051 4.531 4.480 0.000 0.000 0.350 31 M C 0.284 176.543 176.300 -0.068 0.000 1.429 31 M CA 0.633 55.878 55.300 -0.092 0.000 1.063 31 M CB 0.608 33.161 32.600 -0.079 0.000 1.841 31 M HN 0.085 nan 8.290 nan 0.000 0.455 32 R N 3.009 123.479 120.500 -0.050 0.000 2.873 32 R HA 0.234 4.574 4.340 0.000 0.000 0.264 32 R C -0.033 176.252 176.300 -0.026 0.000 1.026 32 R CA -0.446 55.633 56.100 -0.036 0.000 1.002 32 R CB 1.113 31.394 30.300 -0.031 0.000 1.174 32 R HN 0.909 nan 8.270 nan 0.000 0.488 33 D N 1.089 121.478 120.400 -0.020 0.000 3.027 33 D HA -0.276 4.364 4.640 0.000 0.000 0.224 33 D C 0.781 177.072 176.300 -0.015 0.000 1.193 33 D CA 1.703 55.694 54.000 -0.015 0.000 0.858 33 D CB -0.592 40.201 40.800 -0.011 0.000 1.104 33 D HN 0.992 nan 8.370 nan 0.000 0.406 34 G N 0.032 108.820 108.800 -0.019 0.000 2.268 34 G HA2 -0.367 3.593 3.960 0.000 0.000 0.240 34 G HA3 -0.367 3.593 3.960 0.000 0.000 0.240 34 G C 0.265 175.155 174.900 -0.016 0.000 1.010 34 G CA 0.353 45.443 45.100 -0.017 0.000 0.618 34 G HN 0.445 nan 8.290 nan 0.000 0.516 35 K N 1.374 121.765 120.400 -0.015 0.000 2.160 35 K HA 0.224 4.544 4.320 0.000 0.000 0.263 35 K C 1.352 177.945 176.600 -0.013 0.000 1.120 35 K CA 0.625 56.906 56.287 -0.010 0.000 1.115 35 K CB 0.674 33.169 32.500 -0.009 0.000 0.971 35 K HN 0.444 nan 8.250 nan 0.000 0.400 36 K N 2.738 123.133 120.400 -0.009 0.000 2.025 36 K HA -0.205 4.115 4.320 0.000 0.000 0.207 36 K C 1.253 177.857 176.600 0.005 0.000 1.049 36 K CA 1.577 57.858 56.287 -0.009 0.000 0.933 36 K CB 0.066 32.565 32.500 -0.001 0.000 0.714 36 K HN 0.399 nan 8.250 nan 0.000 0.438 37 N N 0.879 119.590 118.700 0.018 0.000 2.053 37 N HA -0.266 4.474 4.740 0.000 0.000 0.200 37 N C 1.619 177.150 175.510 0.035 0.000 1.041 37 N CA 1.852 54.923 53.050 0.036 0.000 0.882 37 N CB -0.551 37.954 38.487 0.030 0.000 1.080 37 N HN 0.100 nan 8.380 nan 0.000 0.481 38 L N 0.599 121.833 121.223 0.019 0.000 2.034 38 L HA -0.279 4.061 4.340 0.000 0.000 0.217 38 L C 2.020 178.892 176.870 0.003 0.000 1.077 38 L CA 2.265 57.113 54.840 0.013 0.000 0.769 38 L CB -1.191 40.868 42.059 0.001 0.000 0.890 38 L HN 0.310 nan 8.230 nan 0.000 0.435 39 A N -0.747 122.062 122.820 -0.019 0.000 1.859 39 A HA -0.255 4.065 4.320 0.000 0.000 0.218 39 A C 2.464 180.019 177.584 -0.049 0.000 1.209 39 A CA 2.938 54.942 52.037 -0.054 0.000 0.639 39 A CB -1.512 17.441 19.000 -0.079 0.000 0.835 39 A HN 0.655 nan 8.150 nan 0.000 0.450 40 A N -0.655 122.154 122.820 -0.017 0.000 1.849 40 A HA -0.251 4.069 4.320 0.000 0.000 0.217 40 A C 2.191 179.795 177.584 0.034 0.000 1.202 40 A CA 2.033 54.069 52.037 -0.002 0.000 0.629 40 A CB -0.731 18.386 19.000 0.194 0.000 0.834 40 A HN 0.577 nan 8.150 nan 0.000 0.447 41 R N -0.728 119.850 120.500 0.129 0.000 2.222 41 R HA -0.253 4.087 4.340 0.000 0.000 0.235 41 R C 2.078 178.431 176.300 0.088 0.000 1.112 41 R CA 2.246 58.432 56.100 0.144 0.000 0.897 41 R CB -0.955 29.396 30.300 0.085 0.000 0.882 41 R HN 0.636 nan 8.270 nan 0.000 0.429 42 I N -0.194 120.399 120.570 0.039 0.000 2.103 42 I HA -0.400 3.770 4.170 0.000 0.000 0.241 42 I C 2.384 178.513 176.117 0.021 0.000 1.036 42 I CA 1.850 63.164 61.300 0.023 0.000 1.300 42 I CB -0.541 37.464 38.000 0.007 0.000 1.010 42 I HN 0.183 nan 8.210 nan 0.000 0.406 43 F N 1.263 121.103 119.950 -0.182 0.000 2.043 43 F HA -0.324 4.203 4.527 0.000 0.000 0.297 43 F C 2.468 178.157 175.800 -0.184 0.000 1.118 43 F CA 1.777 59.631 58.000 -0.243 0.000 1.202 43 F CB -0.969 37.731 39.000 -0.500 0.000 0.965 43 F HN 0.015 nan 8.300 nan 0.000 0.482 44 Y N 0.208 120.481 120.300 -0.045 0.000 2.109 44 Y HA -0.224 4.326 4.550 0.000 0.000 0.285 44 Y C 2.421 178.261 175.900 -0.099 0.000 1.131 44 Y CA 0.958 58.987 58.100 -0.119 0.000 1.121 44 Y CB -0.978 37.510 38.460 0.046 0.000 0.987 44 Y HN -0.007 nan 8.280 nan 0.000 0.495 45 D N 0.135 120.606 120.400 0.118 0.000 2.280 45 D HA -0.219 4.421 4.640 0.000 0.000 0.206 45 D C 1.916 178.222 176.300 0.009 0.000 0.988 45 D CA 1.309 55.344 54.000 0.059 0.000 0.886 45 D CB -0.306 40.525 40.800 0.053 0.000 0.914 45 D HN 0.438 nan 8.370 nan 0.000 0.473 46 A N -0.218 122.575 122.820 -0.046 0.000 1.887 46 A HA -0.076 4.244 4.320 0.000 0.000 0.212 46 A C 2.388 179.922 177.584 -0.084 0.000 1.198 46 A CA 0.836 52.834 52.037 -0.064 0.000 0.628 46 A CB -0.671 18.284 19.000 -0.075 0.000 0.847 46 A HN 0.393 nan 8.150 nan 0.000 0.449 47 C N 0.174 119.357 119.300 -0.194 0.000 2.403 47 C HA -0.112 4.348 4.460 0.000 0.000 0.277 47 C C 2.563 177.549 174.990 -0.006 0.000 1.248 47 C CA 1.299 60.239 59.018 -0.131 0.000 1.762 47 C CB -1.289 26.384 27.740 -0.113 0.000 2.014 47 C HN 0.714 nan 8.230 nan 0.000 0.486 48 K N 0.850 121.256 120.400 0.010 0.000 2.281 48 K HA -0.115 4.205 4.320 0.000 0.000 0.203 48 K C 1.432 178.049 176.600 0.028 0.000 1.046 48 K CA 1.222 57.524 56.287 0.025 0.000 0.938 48 K CB -0.049 32.467 32.500 0.026 0.000 0.737 48 K HN 0.408 nan 8.250 nan 0.000 0.458 49 I N 1.107 121.696 120.570 0.031 0.000 3.419 49 I HA -0.108 4.062 4.170 0.000 0.000 0.286 49 I C 1.714 177.867 176.117 0.060 0.000 1.268 49 I CA 0.383 61.715 61.300 0.055 0.000 1.414 49 I CB -0.628 37.420 38.000 0.080 0.000 1.074 49 I HN 0.123 nan 8.210 nan 0.000 0.457 50 I N 0.483 121.082 120.570 0.047 0.000 2.188 50 I HA -0.134 4.036 4.170 0.000 0.000 0.237 50 I C 2.472 178.614 176.117 0.041 0.000 1.073 50 I CA 1.054 62.383 61.300 0.049 0.000 1.359 50 I CB -1.410 36.618 38.000 0.047 0.000 1.083 50 I HN 0.209 nan 8.210 nan 0.000 0.412 51 Q N 0.777 120.601 119.800 0.041 0.000 2.197 51 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 51 Q C 2.083 178.098 176.000 0.026 0.000 0.984 51 Q CA 1.218 57.041 55.803 0.034 0.000 0.869 51 Q CB -0.232 28.524 28.738 0.031 0.000 0.906 51 Q HN 0.468 nan 8.270 nan 0.000 0.426 52 E N 0.887 121.103 120.200 0.027 0.000 2.038 52 E HA -0.150 4.200 4.350 0.000 0.000 0.195 52 E C 0.798 177.410 176.600 0.020 0.000 1.000 52 E CA 1.211 57.626 56.400 0.024 0.000 0.803 52 E CB 0.137 29.856 29.700 0.031 0.000 0.750 52 E HN 0.296 nan 8.360 nan 0.000 0.448 53 K N -0.415 119.998 120.400 0.022 0.000 2.440 53 K HA 0.139 4.459 4.320 0.000 0.000 0.206 53 K C -0.067 176.537 176.600 0.006 0.000 1.025 53 K CA -0.038 56.254 56.287 0.009 0.000 1.135 53 K CB 1.160 33.660 32.500 -0.000 0.000 0.856 53 K HN -0.098 nan 8.250 nan 0.000 0.502 54 T N -2.349 112.213 114.554 0.014 0.000 2.927 54 T HA 0.208 4.558 4.350 0.000 0.000 0.350 54 T C 0.015 174.726 174.700 0.020 0.000 1.746 54 T CA -0.500 61.608 62.100 0.014 0.000 1.081 54 T CB 1.142 70.019 68.868 0.015 0.000 1.551 54 T HN 0.110 nan 8.240 nan 0.000 0.489 55 G N 1.801 110.612 108.800 0.018 0.000 2.848 55 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 55 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 55 G C 0.425 175.342 174.900 0.028 0.000 1.152 55 G CA 0.080 45.192 45.100 0.021 0.000 0.789 55 G HN 0.652 nan 8.290 nan 0.000 0.531 56 Q N 1.736 121.554 119.800 0.031 0.000 2.262 56 Q HA 0.049 4.389 4.340 0.000 0.000 0.272 56 Q C 0.085 176.119 176.000 0.056 0.000 1.076 56 Q CA 0.183 56.010 55.803 0.040 0.000 0.905 56 Q CB 0.479 29.240 28.738 0.038 0.000 1.182 56 Q HN 0.721 nan 8.270 nan 0.000 0.390 57 E N 4.071 124.311 120.200 0.066 0.000 2.059 57 E HA 0.041 4.392 4.350 0.000 0.000 0.262 57 E C -2.030 174.648 176.600 0.131 0.000 1.230 57 E CA -1.585 54.871 56.400 0.094 0.000 0.951 57 E CB 0.027 29.782 29.700 0.093 0.000 1.038 57 E HN 0.258 nan 8.360 nan 0.000 0.425 58 P HA -0.377 nan 4.420 nan 0.000 0.230 58 P C 1.379 178.739 177.300 0.100 0.000 0.781 58 P CA 1.622 64.802 63.100 0.133 0.000 1.067 58 P CB -0.058 31.776 31.700 0.223 0.000 0.733 59 L N -1.036 120.227 121.223 0.067 0.000 2.030 59 L HA -0.334 4.006 4.340 0.000 0.000 0.222 59 L C 2.390 179.332 176.870 0.120 0.000 1.082 59 L CA 2.395 57.192 54.840 -0.071 0.000 0.785 59 L CB -0.551 41.464 42.059 -0.072 0.000 0.895 59 L HN -0.111 nan 8.230 nan 0.000 0.439 60 K N -0.767 119.704 120.400 0.120 0.000 2.160 60 K HA -0.169 4.151 4.320 0.000 0.000 0.206 60 K C 1.564 178.206 176.600 0.070 0.000 1.047 60 K CA 1.925 58.267 56.287 0.091 0.000 0.930 60 K CB -0.246 32.301 32.500 0.078 0.000 0.720 60 K HN 0.417 nan 8.250 nan 0.000 0.450 61 V N 0.320 120.283 119.914 0.082 0.000 2.231 61 V HA -0.171 3.949 4.120 0.000 0.000 0.240 61 V C 1.958 178.082 176.094 0.049 0.000 1.039 61 V CA 1.875 64.209 62.300 0.057 0.000 0.998 61 V CB -0.935 30.928 31.823 0.067 0.000 0.639 61 V HN 0.333 nan 8.190 nan 0.000 0.451 62 F N 2.027 121.940 119.950 -0.062 0.000 2.063 62 F HA -0.370 4.157 4.527 0.000 0.000 0.297 62 F C 2.494 178.220 175.800 -0.123 0.000 1.099 62 F CA 2.768 60.706 58.000 -0.104 0.000 1.220 62 F CB -0.374 38.578 39.000 -0.081 0.000 0.972 62 F HN 0.075 nan 8.300 nan 0.000 0.487 63 K N 0.643 121.046 120.400 0.005 0.000 2.063 63 K HA -0.267 4.053 4.320 0.000 0.000 0.208 63 K C 2.210 178.692 176.600 -0.197 0.000 1.048 63 K CA 2.112 58.330 56.287 -0.116 0.000 0.928 63 K CB -0.701 31.845 32.500 0.077 0.000 0.713 63 K HN 0.631 nan 8.250 nan 0.000 0.442 64 Q N -1.257 118.470 119.800 -0.123 0.000 2.389 64 Q HA 0.068 4.408 4.340 0.000 0.000 0.204 64 Q C 1.628 177.545 176.000 -0.139 0.000 0.944 64 Q CA 0.758 56.500 55.803 -0.102 0.000 0.908 64 Q CB 0.002 28.711 28.738 -0.047 0.000 1.002 64 Q HN 0.385 nan 8.270 nan 0.000 0.493 65 A N -0.063 122.635 122.820 -0.203 0.000 1.873 65 A HA -0.099 4.221 4.320 0.000 0.000 0.215 65 A C 2.107 179.542 177.584 -0.248 0.000 1.186 65 A CA 1.283 53.201 52.037 -0.199 0.000 0.616 65 A CB -0.661 18.209 19.000 -0.218 0.000 0.823 65 A HN 0.266 nan 8.150 nan 0.000 0.442 66 V N 0.244 119.903 119.914 -0.426 0.000 2.407 66 V HA -0.247 3.873 4.120 0.000 0.000 0.248 66 V C 2.590 178.556 176.094 -0.214 0.000 1.055 66 V CA 2.472 64.543 62.300 -0.382 0.000 1.049 66 V CB -0.686 30.805 31.823 -0.554 0.000 0.662 66 V HN 0.744 nan 8.190 nan 0.000 0.455 67 E N 0.861 120.952 120.200 -0.182 0.000 2.046 67 E HA -0.171 4.179 4.350 0.000 0.000 0.190 67 E C 1.961 178.521 176.600 -0.065 0.000 0.982 67 E CA 1.233 57.569 56.400 -0.107 0.000 0.800 67 E CB -0.404 29.244 29.700 -0.087 0.000 0.756 67 E HN 0.501 nan 8.360 nan 0.000 0.449 68 N N -0.320 118.342 118.700 -0.063 0.000 2.635 68 N HA -0.087 4.653 4.740 0.000 0.000 0.191 68 N C 0.471 175.984 175.510 0.004 0.000 1.155 68 N CA 0.877 53.911 53.050 -0.027 0.000 0.927 68 N CB 0.469 38.939 38.487 -0.028 0.000 0.976 68 N HN 0.118 nan 8.380 nan 0.000 0.448 69 V N -0.486 119.429 119.914 0.002 0.000 3.502 69 V HA 0.091 4.211 4.120 0.000 0.000 0.288 69 V C 0.479 176.629 176.094 0.093 0.000 1.461 69 V CA -0.162 62.188 62.300 0.083 0.000 1.029 69 V CB 0.442 32.331 31.823 0.108 0.000 0.843 69 V HN 0.009 nan 8.190 nan 0.000 0.438 70 K N 3.991 124.389 120.400 -0.003 0.000 2.402 70 K HA 0.105 4.425 4.320 0.000 0.000 0.279 70 K C -2.322 174.297 176.600 0.032 0.000 1.082 70 K CA -0.973 55.288 56.287 -0.043 0.000 1.080 70 K CB 0.270 32.733 32.500 -0.063 0.000 0.899 70 K HN 0.248 nan 8.250 nan 0.000 0.469 71 P HA -0.026 nan 4.420 nan 0.000 0.265 71 P C -0.096 177.253 177.300 0.081 0.000 1.222 71 P CA 0.002 63.206 63.100 0.173 0.000 0.767 71 P CB 1.215 33.117 31.700 0.338 0.000 0.801 72 R N 4.780 125.324 120.500 0.073 0.000 2.092 72 R HA 0.102 4.442 4.340 0.000 0.000 0.231 72 R C 0.614 176.945 176.300 0.052 0.000 1.119 72 R CA 1.571 57.698 56.100 0.046 0.000 0.970 72 R CB -0.065 30.258 30.300 0.038 0.000 0.864 72 R HN 0.503 nan 8.270 nan 0.000 0.440 73 M N 0.218 119.862 119.600 0.073 0.000 2.413 73 M HA 0.246 4.726 4.480 0.000 0.000 0.287 73 M C -1.428 174.932 176.300 0.099 0.000 1.186 73 M CA -0.739 54.606 55.300 0.076 0.000 0.927 73 M CB 3.029 35.667 32.600 0.063 0.000 1.715 73 M HN 0.190 nan 8.290 nan 0.000 0.478 74 E N 1.178 121.442 120.200 0.107 0.000 2.423 74 E HA 0.769 5.119 4.350 0.000 0.000 0.269 74 E C -1.203 175.473 176.600 0.126 0.000 0.948 74 E CA -1.082 55.393 56.400 0.125 0.000 0.802 74 E CB 2.075 31.865 29.700 0.149 0.000 1.339 74 E HN 0.453 nan 8.360 nan 0.000 0.445 75 V N -1.101 118.892 119.914 0.131 0.000 2.472 75 V HA 0.640 4.760 4.120 0.000 0.000 0.290 75 V C -0.463 175.739 176.094 0.180 0.000 1.037 75 V CA -0.872 61.516 62.300 0.146 0.000 0.908 75 V CB 0.984 32.881 31.823 0.122 0.000 0.985 75 V HN 0.622 nan 8.190 nan 0.000 0.454 76 R N 2.955 123.600 120.500 0.242 0.000 2.439 76 R HA 0.518 4.858 4.340 0.000 0.000 0.310 76 R C 0.051 176.530 176.300 0.299 0.000 0.955 76 R CA -0.377 55.930 56.100 0.345 0.000 0.853 76 R CB 1.925 32.550 30.300 0.542 0.000 1.171 76 R HN 0.905 nan 8.270 nan 0.000 0.449 77 S N 1.598 117.432 115.700 0.223 0.000 2.560 77 S HA 0.080 4.550 4.470 0.000 0.000 0.276 77 S C -0.104 174.401 174.600 -0.158 0.000 1.350 77 S CA 0.377 58.620 58.200 0.073 0.000 1.024 77 S CB 0.388 63.637 63.200 0.082 0.000 0.864 77 S HN 0.538 nan 8.310 nan 0.000 0.536 78 R N 2.239 122.570 120.500 -0.282 0.000 2.603 78 R HA 0.253 4.593 4.340 0.000 0.000 0.280 78 R C -1.390 174.677 176.300 -0.388 0.000 1.185 78 R CA -0.486 55.281 56.100 -0.554 0.000 1.039 78 R CB 0.568 30.427 30.300 -0.735 0.000 1.247 78 R HN 0.504 nan 8.270 nan 0.000 0.413 79 R N 4.761 125.054 120.500 -0.344 0.000 2.309 79 R HA 0.197 4.537 4.340 0.000 0.000 0.331 79 R C -0.419 175.686 176.300 -0.326 0.000 1.116 79 R CA 0.290 56.222 56.100 -0.280 0.000 0.970 79 R CB 0.095 30.284 30.300 -0.184 0.000 1.024 79 R HN 0.640 nan 8.270 nan 0.000 0.472 80 V N 2.749 122.414 119.914 -0.416 0.000 2.403 80 V HA 0.313 4.433 4.120 0.000 0.000 0.239 80 V C 0.945 176.846 176.094 -0.321 0.000 1.041 80 V CA 1.172 63.217 62.300 -0.424 0.000 1.051 80 V CB -0.234 31.223 31.823 -0.611 0.000 0.704 80 V HN 0.925 nan 8.190 nan 0.000 0.472 81 G N -1.908 106.681 108.800 -0.352 0.000 2.350 81 G HA2 0.510 4.470 3.960 0.000 0.000 0.274 81 G HA3 0.510 4.470 3.960 0.000 0.000 0.274 81 G C 0.421 175.195 174.900 -0.211 0.000 1.621 81 G CA -0.290 44.678 45.100 -0.221 0.000 0.935 81 G HN 1.161 nan 8.290 nan 0.000 0.694 82 G N -0.275 108.440 108.800 -0.142 0.000 2.284 82 G HA2 0.364 4.324 3.960 0.000 0.000 0.261 82 G HA3 0.364 4.324 3.960 0.000 0.000 0.261 82 G C 0.874 175.711 174.900 -0.105 0.000 0.997 82 G CA 1.558 46.607 45.100 -0.086 0.000 0.621 82 G HN 2.918 nan 8.290 nan 0.000 0.534 83 A N -0.937 121.731 122.820 -0.252 0.000 2.585 83 A HA 0.581 4.901 4.320 0.000 0.000 0.299 83 A C -0.968 176.264 177.584 -0.587 0.000 1.047 83 A CA -0.141 51.724 52.037 -0.288 0.000 0.723 83 A CB 0.385 19.335 19.000 -0.084 0.000 1.275 83 A HN 0.482 nan 8.150 nan 0.000 0.408 84 N N 2.352 120.843 118.700 -0.348 0.000 2.949 84 N HA 0.263 5.003 4.740 0.000 0.000 0.243 84 N C -0.854 174.546 175.510 -0.185 0.000 1.113 84 N CA 0.125 52.976 53.050 -0.332 0.000 0.980 84 N CB 0.109 38.486 38.487 -0.183 0.000 1.256 84 N HN 0.660 nan 8.380 nan 0.000 0.508 85 Y N 0.641 120.861 120.300 -0.134 0.000 2.805 85 Y HA -0.111 4.439 4.550 0.000 0.000 0.337 85 Y C 1.310 177.189 175.900 -0.035 0.000 1.252 85 Y CA -0.238 57.788 58.100 -0.123 0.000 1.515 85 Y CB 0.547 38.783 38.460 -0.373 0.000 1.305 85 Y HN 0.169 nan 8.280 nan 0.000 0.600 86 Q N 2.832 122.782 119.800 0.251 0.000 2.566 86 Q HA 0.233 4.573 4.340 0.000 0.000 0.221 86 Q C -0.880 175.228 176.000 0.181 0.000 1.195 86 Q CA -0.548 55.358 55.803 0.172 0.000 0.967 86 Q CB 0.579 29.412 28.738 0.158 0.000 1.337 86 Q HN 0.419 nan 8.270 nan 0.000 0.553 87 V N 4.739 124.738 119.914 0.142 0.000 2.521 87 V HA 0.168 4.288 4.120 0.000 0.000 0.286 87 V C -1.728 174.474 176.094 0.181 0.000 1.034 87 V CA -1.126 61.268 62.300 0.156 0.000 1.045 87 V CB 0.116 32.010 31.823 0.119 0.000 0.974 87 V HN 0.571 nan 8.190 nan 0.000 0.480 88 P HA 0.655 nan 4.420 nan 0.000 0.293 88 P C -0.961 176.426 177.300 0.146 0.000 1.291 88 P CA -0.601 62.582 63.100 0.138 0.000 0.867 88 P CB 2.024 33.783 31.700 0.098 0.000 1.074 89 M N -0.881 118.799 119.600 0.134 0.000 3.012 89 M HA 0.439 4.919 4.480 0.000 0.000 0.272 89 M C -1.187 175.165 176.300 0.088 0.000 1.187 89 M CA -0.948 54.422 55.300 0.117 0.000 0.813 89 M CB 1.678 34.366 32.600 0.147 0.000 1.626 89 M HN 0.096 nan 8.290 nan 0.000 0.507 90 E N 0.986 121.225 120.200 0.065 0.000 2.392 90 E HA 0.496 4.846 4.350 0.000 0.000 0.259 90 E C -0.821 175.799 176.600 0.034 0.000 1.108 90 E CA -0.832 55.596 56.400 0.046 0.000 0.916 90 E CB 1.500 31.220 29.700 0.033 0.000 0.989 90 E HN 0.377 nan 8.360 nan 0.000 0.432 91 V N 1.814 121.743 119.914 0.025 0.000 2.439 91 V HA 0.065 4.185 4.120 0.000 0.000 0.282 91 V C 0.493 176.579 176.094 -0.013 0.000 1.039 91 V CA -0.455 61.849 62.300 0.007 0.000 0.913 91 V CB 1.453 33.280 31.823 0.006 0.000 0.983 91 V HN 0.705 nan 8.190 nan 0.000 0.460 92 S N 6.888 122.571 115.700 -0.027 0.000 2.566 92 S HA 0.109 4.579 4.470 0.000 0.000 0.280 92 S C -0.773 173.803 174.600 -0.040 0.000 1.343 92 S CA -0.524 57.655 58.200 -0.035 0.000 1.036 92 S CB 0.794 63.967 63.200 -0.046 0.000 0.866 92 S HN 0.715 nan 8.310 nan 0.000 0.526 93 P HA -0.100 nan 4.420 nan 0.000 0.218 93 P C 1.285 178.554 177.300 -0.053 0.000 1.149 93 P CA 0.984 64.059 63.100 -0.040 0.000 0.817 93 P CB 0.111 31.792 31.700 -0.031 0.000 0.785 94 R N -0.048 120.421 120.500 -0.052 0.000 2.075 94 R HA -0.093 4.247 4.340 0.000 0.000 0.230 94 R C 2.777 179.031 176.300 -0.078 0.000 1.140 94 R CA 1.531 57.597 56.100 -0.057 0.000 0.928 94 R CB -0.558 29.712 30.300 -0.051 0.000 0.834 94 R HN 0.028 nan 8.270 nan 0.000 0.429 95 R N 0.890 121.341 120.500 -0.081 0.000 2.113 95 R HA -0.263 4.077 4.340 0.000 0.000 0.244 95 R C 2.332 178.541 176.300 -0.151 0.000 1.142 95 R CA 2.171 58.208 56.100 -0.105 0.000 0.953 95 R CB -0.242 30.010 30.300 -0.081 0.000 0.860 95 R HN 0.276 nan 8.270 nan 0.000 0.438 96 Q N 0.034 119.760 119.800 -0.123 0.000 2.065 96 Q HA -0.335 4.005 4.340 0.000 0.000 0.213 96 Q C 2.212 178.102 176.000 -0.182 0.000 1.012 96 Q CA 2.574 58.293 55.803 -0.139 0.000 0.876 96 Q CB -0.157 28.530 28.738 -0.086 0.000 0.954 96 Q HN 0.476 nan 8.270 nan 0.000 0.413 97 Q N -0.785 118.932 119.800 -0.139 0.000 2.079 97 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 97 Q C 2.073 177.977 176.000 -0.159 0.000 0.974 97 Q CA 1.603 57.325 55.803 -0.136 0.000 0.840 97 Q CB 0.059 28.744 28.738 -0.088 0.000 0.898 97 Q HN 0.352 nan 8.270 nan 0.000 0.430 98 S N 1.215 116.822 115.700 -0.155 0.000 2.353 98 S HA -0.186 4.284 4.470 0.000 0.000 0.222 98 S C 1.997 176.439 174.600 -0.263 0.000 1.035 98 S CA 1.458 59.563 58.200 -0.158 0.000 1.025 98 S CB -0.433 62.689 63.200 -0.130 0.000 0.902 98 S HN 0.319 nan 8.310 nan 0.000 0.440 99 L N 1.515 122.489 121.223 -0.416 0.000 1.961 99 L HA -0.127 4.213 4.340 0.000 0.000 0.210 99 L C 2.905 179.186 176.870 -0.982 0.000 1.072 99 L CA 1.266 55.601 54.840 -0.842 0.000 0.749 99 L CB -1.001 40.409 42.059 -1.082 0.000 0.889 99 L HN 0.331 nan 8.230 nan 0.000 0.432 100 A N 0.210 122.592 122.820 -0.730 0.000 1.929 100 A HA -0.270 4.050 4.320 0.000 0.000 0.221 100 A C 2.274 179.746 177.584 -0.188 0.000 1.211 100 A CA 2.294 54.096 52.037 -0.393 0.000 0.657 100 A CB -1.057 17.797 19.000 -0.243 0.000 0.827 100 A HN 0.413 nan 8.150 nan 0.000 0.462 101 L N -1.862 119.274 121.223 -0.146 0.000 2.023 101 L HA -0.135 4.205 4.340 0.000 0.000 0.205 101 L C 2.792 179.744 176.870 0.137 0.000 1.073 101 L CA 1.595 56.477 54.840 0.070 0.000 0.745 101 L CB -0.582 41.553 42.059 0.126 0.000 0.900 101 L HN 0.487 nan 8.230 nan 0.000 0.435 102 R N -0.109 120.380 120.500 -0.018 0.000 2.097 102 R HA -0.240 4.100 4.340 0.000 0.000 0.236 102 R C 2.307 178.714 176.300 0.179 0.000 1.135 102 R CA 2.343 58.459 56.100 0.027 0.000 0.934 102 R CB -0.377 29.889 30.300 -0.056 0.000 0.846 102 R HN 0.299 nan 8.270 nan 0.000 0.431 103 W N 1.015 122.351 121.300 0.059 0.000 2.302 103 W HA -0.258 4.402 4.660 0.000 0.000 0.320 103 W C 2.216 178.781 176.519 0.077 0.000 1.241 103 W CA 0.567 57.943 57.345 0.051 0.000 1.264 103 W CB -1.280 28.201 29.460 0.035 0.000 1.154 103 W HN 0.200 nan 8.180 nan 0.000 0.483 104 L N -0.060 121.373 121.223 0.350 0.000 1.965 104 L HA -0.279 4.061 4.340 0.000 0.000 0.226 104 L C 2.209 179.252 176.870 0.288 0.000 1.083 104 L CA 2.283 57.304 54.840 0.302 0.000 0.790 104 L CB -1.863 40.403 42.059 0.346 0.000 0.898 104 L HN -0.100 nan 8.230 nan 0.000 0.439 105 V N -0.581 119.506 119.914 0.288 0.000 2.828 105 V HA -0.275 3.845 4.120 0.000 0.000 0.260 105 V C 2.412 178.562 176.094 0.094 0.000 1.101 105 V CA 1.397 63.769 62.300 0.119 0.000 1.123 105 V CB -0.658 31.135 31.823 -0.049 0.000 0.704 105 V HN 0.552 nan 8.190 nan 0.000 0.493 106 Q N -0.066 119.817 119.800 0.137 0.000 2.063 106 Q HA 0.093 4.433 4.340 0.000 0.000 0.194 106 Q C 2.560 178.615 176.000 0.091 0.000 0.974 106 Q CA 1.169 57.037 55.803 0.109 0.000 0.827 106 Q CB -0.390 28.435 28.738 0.145 0.000 0.902 106 Q HN 0.565 nan 8.270 nan 0.000 0.462 107 A N 1.612 124.498 122.820 0.109 0.000 1.883 107 A HA -0.192 4.128 4.320 0.000 0.000 0.217 107 A C 2.341 179.974 177.584 0.080 0.000 1.186 107 A CA 1.901 53.984 52.037 0.077 0.000 0.624 107 A CB -1.020 18.028 19.000 0.080 0.000 0.822 107 A HN 0.409 nan 8.150 nan 0.000 0.444 108 A N -0.411 122.476 122.820 0.111 0.000 1.940 108 A HA -0.180 4.140 4.320 0.000 0.000 0.219 108 A C 1.657 179.281 177.584 0.066 0.000 1.176 108 A CA 1.602 53.702 52.037 0.106 0.000 0.631 108 A CB -0.514 18.582 19.000 0.159 0.000 0.814 108 A HN 0.489 nan 8.150 nan 0.000 0.446 109 N N -0.043 118.693 118.700 0.060 0.000 2.623 109 N HA 0.139 4.879 4.740 0.000 0.000 0.263 109 N C 0.130 175.658 175.510 0.029 0.000 1.218 109 N CA 0.244 53.314 53.050 0.034 0.000 0.949 109 N CB 0.179 38.682 38.487 0.026 0.000 1.270 109 N HN 0.644 nan 8.380 nan 0.000 0.507 110 Q N -0.582 119.237 119.800 0.031 0.000 1.930 110 Q HA 0.181 4.521 4.340 0.000 0.000 0.190 110 Q C -0.480 175.536 176.000 0.026 0.000 0.766 110 Q CA -0.216 55.601 55.803 0.025 0.000 0.931 110 Q CB 1.162 29.914 28.738 0.023 0.000 1.227 110 Q HN 0.118 nan 8.270 nan 0.000 0.417 111 R N 1.746 122.264 120.500 0.030 0.000 2.459 111 R HA 0.167 4.507 4.340 0.000 0.000 0.281 111 R C -1.474 174.844 176.300 0.029 0.000 1.050 111 R CA -1.429 54.693 56.100 0.037 0.000 1.055 111 R CB 0.518 30.847 30.300 0.049 0.000 1.045 111 R HN -0.065 nan 8.270 nan 0.000 0.495 112 P HA -0.210 nan 4.420 nan 0.000 0.216 112 P C -0.462 176.856 177.300 0.029 0.000 1.150 112 P CA 1.250 64.368 63.100 0.031 0.000 0.843 112 P CB 0.012 31.733 31.700 0.036 0.000 0.787 113 E N 0.760 120.983 120.200 0.038 0.000 2.537 113 E HA -0.118 4.232 4.350 0.000 0.000 0.269 113 E C 1.185 177.784 176.600 -0.001 0.000 1.038 113 E CA 0.369 56.782 56.400 0.022 0.000 0.977 113 E CB 0.525 30.212 29.700 -0.021 0.000 0.973 113 E HN 0.253 nan 8.360 nan 0.000 0.456 114 R N 1.296 121.795 120.500 -0.002 0.000 2.055 114 R HA 0.072 4.412 4.340 0.000 0.000 0.221 114 R C 0.682 176.974 176.300 -0.014 0.000 1.154 114 R CA 0.452 56.550 56.100 -0.003 0.000 0.975 114 R CB -0.288 30.015 30.300 0.004 0.000 0.869 114 R HN 0.323 nan 8.270 nan 0.000 0.437 115 R N 0.593 121.081 120.500 -0.021 0.000 2.490 115 R HA 0.226 4.566 4.340 0.000 0.000 0.278 115 R C 1.132 177.408 176.300 -0.040 0.000 1.069 115 R CA 0.393 56.479 56.100 -0.023 0.000 1.080 115 R CB 0.577 30.868 30.300 -0.016 0.000 1.030 115 R HN 0.208 nan 8.270 nan 0.000 0.491 116 A N 2.356 125.161 122.820 -0.026 0.000 1.986 116 A HA -0.244 4.076 4.320 0.000 0.000 0.220 116 A C 2.007 179.572 177.584 -0.031 0.000 1.171 116 A CA 2.153 54.176 52.037 -0.024 0.000 0.640 116 A CB -0.876 18.116 19.000 -0.013 0.000 0.811 116 A HN 0.822 nan 8.150 nan 0.000 0.451 117 A N 0.039 122.838 122.820 -0.035 0.000 1.824 117 A HA -0.052 4.268 4.320 0.000 0.000 0.215 117 A C 2.302 179.824 177.584 -0.103 0.000 1.209 117 A CA 2.757 54.771 52.037 -0.039 0.000 0.614 117 A CB -1.519 17.468 19.000 -0.022 0.000 0.852 117 A HN 1.023 nan 8.150 nan 0.000 0.447 118 V N -0.698 119.111 119.914 -0.175 0.000 2.278 118 V HA -0.378 3.742 4.120 0.000 0.000 0.251 118 V C 2.383 178.040 176.094 -0.728 0.000 1.062 118 V CA 2.448 64.451 62.300 -0.495 0.000 1.038 118 V CB -1.422 30.164 31.823 -0.395 0.000 0.646 118 V HN 0.546 nan 8.190 nan 0.000 0.447 119 R N -0.081 120.214 120.500 -0.343 0.000 2.097 119 R HA -0.110 4.230 4.340 0.000 0.000 0.236 119 R C 2.448 178.711 176.300 -0.062 0.000 1.135 119 R CA 2.101 58.094 56.100 -0.178 0.000 0.934 119 R CB -0.568 29.692 30.300 -0.068 0.000 0.846 119 R HN 0.422 nan 8.270 nan 0.000 0.431 120 I N 0.928 121.498 120.570 0.001 0.000 2.113 120 I HA -0.254 3.916 4.170 0.000 0.000 0.238 120 I C 2.637 178.836 176.117 0.136 0.000 1.070 120 I CA 1.427 62.807 61.300 0.133 0.000 1.332 120 I CB -1.498 36.614 38.000 0.187 0.000 1.044 120 I HN 0.205 nan 8.210 nan 0.000 0.402 121 A N 0.967 123.825 122.820 0.064 0.000 1.885 121 A HA -0.305 4.015 4.320 0.000 0.000 0.215 121 A C 2.161 179.865 177.584 0.200 0.000 1.255 121 A CA 2.348 54.452 52.037 0.112 0.000 0.692 121 A CB -1.731 17.336 19.000 0.111 0.000 0.842 121 A HN 0.568 nan 8.150 nan 0.000 0.465 122 H N -1.378 117.725 119.070 0.055 0.000 2.275 122 H HA -0.283 4.273 4.556 0.000 0.000 0.287 122 H C 2.219 177.578 175.328 0.053 0.000 1.097 122 H CA 1.612 57.688 56.048 0.046 0.000 1.169 122 H CB -0.253 29.533 29.762 0.041 0.000 1.349 122 H HN 0.630 nan 8.280 nan 0.000 0.501 123 E N 1.251 121.575 120.200 0.207 0.000 2.086 123 E HA -0.207 4.143 4.350 0.000 0.000 0.205 123 E C 2.309 178.978 176.600 0.115 0.000 1.027 123 E CA 1.319 57.804 56.400 0.141 0.000 0.830 123 E CB -0.572 29.209 29.700 0.135 0.000 0.751 123 E HN 0.419 nan 8.360 nan 0.000 0.456 124 L N -0.640 120.660 121.223 0.128 0.000 2.042 124 L HA -0.235 4.105 4.340 0.000 0.000 0.210 124 L C 2.538 179.439 176.870 0.052 0.000 1.076 124 L CA 1.625 56.512 54.840 0.078 0.000 0.749 124 L CB -0.212 41.922 42.059 0.126 0.000 0.893 124 L HN 0.326 nan 8.230 nan 0.000 0.432 125 M N -0.865 118.784 119.600 0.081 0.000 2.059 125 M HA -0.241 4.239 4.480 0.000 0.000 0.259 125 M C 1.755 178.075 176.300 0.033 0.000 1.072 125 M CA 1.839 57.171 55.300 0.054 0.000 1.117 125 M CB -0.649 31.987 32.600 0.060 0.000 1.320 125 M HN 0.131 nan 8.290 nan 0.000 0.408 126 D N 0.778 121.203 120.400 0.043 0.000 2.271 126 D HA -0.120 4.520 4.640 0.000 0.000 0.207 126 D C 1.874 178.186 176.300 0.021 0.000 0.983 126 D CA 1.473 55.490 54.000 0.029 0.000 0.878 126 D CB -0.352 40.472 40.800 0.040 0.000 0.920 126 D HN 0.396 nan 8.370 nan 0.000 0.479 127 A N 1.149 123.981 122.820 0.020 0.000 1.841 127 A HA 0.011 4.331 4.320 0.000 0.000 0.214 127 A C 2.351 179.925 177.584 -0.016 0.000 1.195 127 A CA 2.130 54.169 52.037 0.002 0.000 0.611 127 A CB -0.971 18.019 19.000 -0.017 0.000 0.835 127 A HN 0.230 nan 8.150 nan 0.000 0.443 128 A N -0.648 122.157 122.820 -0.026 0.000 1.978 128 A HA -0.162 4.158 4.320 0.000 0.000 0.220 128 A C 1.772 179.348 177.584 -0.013 0.000 1.170 128 A CA 1.692 53.711 52.037 -0.029 0.000 0.636 128 A CB -0.443 18.543 19.000 -0.023 0.000 0.810 128 A HN 0.637 nan 8.150 nan 0.000 0.448 129 E N -0.121 120.077 120.200 -0.004 0.000 2.320 129 E HA 0.308 4.658 4.350 0.000 0.000 0.189 129 E C 0.761 177.361 176.600 0.000 0.000 1.100 129 E CA 0.144 56.543 56.400 -0.001 0.000 1.009 129 E CB -0.883 28.818 29.700 0.001 0.000 1.145 129 E HN 0.567 nan 8.360 nan 0.000 0.454 130 G N 2.940 111.740 108.800 -0.001 0.000 2.385 130 G HA2 -0.318 3.642 3.960 0.000 0.000 0.284 130 G HA3 -0.318 3.642 3.960 0.000 0.000 0.284 130 G C 0.372 175.275 174.900 0.005 0.000 0.899 130 G CA 1.356 46.457 45.100 0.002 0.000 1.204 130 G HN 0.538 nan 8.290 nan 0.000 0.486 131 K N -0.896 119.509 120.400 0.009 0.000 2.664 131 K HA 0.226 4.546 4.320 0.000 0.000 0.151 131 K C 0.563 177.171 176.600 0.014 0.000 1.259 131 K CA -0.190 56.102 56.287 0.008 0.000 1.140 131 K CB -0.306 32.197 32.500 0.005 0.000 1.054 131 K HN 0.833 nan 8.250 nan 0.000 0.463 132 G N 0.604 109.418 108.800 0.023 0.000 2.353 132 G HA2 0.430 4.390 3.960 0.000 0.000 0.284 132 G HA3 0.430 4.390 3.960 0.000 0.000 0.284 132 G C 1.105 176.025 174.900 0.033 0.000 1.172 132 G CA -0.036 45.086 45.100 0.036 0.000 0.854 132 G HN 0.198 nan 8.290 nan 0.000 0.485 133 G N 2.584 111.402 108.800 0.030 0.000 2.900 133 G HA2 -0.334 3.626 3.960 0.000 0.000 0.255 133 G HA3 -0.334 3.626 3.960 0.000 0.000 0.255 133 G C 2.088 176.988 174.900 0.000 0.000 1.105 133 G CA 2.167 47.275 45.100 0.013 0.000 0.735 133 G HN 1.341 nan 8.290 nan 0.000 0.652 134 A N -0.311 122.530 122.820 0.036 0.000 1.903 134 A HA -0.053 4.267 4.320 0.000 0.000 0.219 134 A C 2.700 180.303 177.584 0.031 0.000 1.191 134 A CA 2.970 55.039 52.037 0.052 0.000 0.638 134 A CB -0.884 18.223 19.000 0.178 0.000 0.823 134 A HN 0.777 nan 8.150 nan 0.000 0.451 135 V N 0.276 120.222 119.914 0.053 0.000 2.278 135 V HA -0.381 3.739 4.120 0.000 0.000 0.251 135 V C 2.492 178.581 176.094 -0.008 0.000 1.062 135 V CA 2.644 64.972 62.300 0.047 0.000 1.038 135 V CB -0.892 30.950 31.823 0.031 0.000 0.646 135 V HN 0.726 nan 8.190 nan 0.000 0.447 136 K N -0.098 120.281 120.400 -0.035 0.000 2.127 136 K HA -0.287 4.033 4.320 0.000 0.000 0.208 136 K C 2.369 178.893 176.600 -0.127 0.000 1.047 136 K CA 1.691 57.940 56.287 -0.063 0.000 0.927 136 K CB -0.156 32.309 32.500 -0.058 0.000 0.716 136 K HN 0.245 nan 8.250 nan 0.000 0.450 137 K N 1.520 121.789 120.400 -0.220 0.000 1.985 137 K HA -0.184 4.136 4.320 0.000 0.000 0.210 137 K C 1.976 178.309 176.600 -0.445 0.000 1.047 137 K CA 1.739 57.751 56.287 -0.458 0.000 0.932 137 K CB -0.334 31.662 32.500 -0.839 0.000 0.716 137 K HN 0.176 nan 8.250 nan 0.000 0.439 138 K N 1.050 121.288 120.400 -0.269 0.000 2.211 138 K HA -0.162 4.158 4.320 0.000 0.000 0.204 138 K C 1.335 177.949 176.600 0.024 0.000 1.047 138 K CA 1.572 57.903 56.287 0.074 0.000 0.935 138 K CB 0.009 32.697 32.500 0.313 0.000 0.728 138 K HN 0.200 nan 8.250 nan 0.000 0.452 139 E N -0.220 119.964 120.200 -0.027 0.000 2.502 139 E HA -0.076 4.274 4.350 0.000 0.000 0.194 139 E C 0.601 177.179 176.600 -0.036 0.000 1.062 139 E CA 0.313 56.703 56.400 -0.016 0.000 0.867 139 E CB 0.312 30.004 29.700 -0.014 0.000 0.888 139 E HN 0.333 nan 8.360 nan 0.000 0.510 140 D N -1.140 119.214 120.400 -0.076 0.000 2.566 140 D HA -0.041 4.599 4.640 0.000 0.000 0.253 140 D C 1.781 178.054 176.300 -0.047 0.000 0.992 140 D CA 0.314 54.270 54.000 -0.072 0.000 0.940 140 D CB 0.364 41.095 40.800 -0.115 0.000 1.095 140 D HN -0.118 nan 8.370 nan 0.000 0.480 141 V N 0.983 120.859 119.914 -0.064 0.000 2.370 141 V HA -0.275 3.845 4.120 0.000 0.000 0.252 141 V C 2.169 178.293 176.094 0.051 0.000 1.068 141 V CA 1.883 64.190 62.300 0.013 0.000 1.061 141 V CB -0.468 31.409 31.823 0.090 0.000 0.656 141 V HN 0.239 nan 8.190 nan 0.000 0.455 142 E N -0.283 119.945 120.200 0.047 0.000 2.001 142 E HA -0.189 4.161 4.350 0.000 0.000 0.193 142 E C 2.519 179.137 176.600 0.030 0.000 0.994 142 E CA 1.136 57.565 56.400 0.050 0.000 0.815 142 E CB -0.203 29.525 29.700 0.046 0.000 0.770 142 E HN 0.404 nan 8.360 nan 0.000 0.453 143 R N -0.089 120.419 120.500 0.013 0.000 2.196 143 R HA -0.268 4.072 4.340 0.000 0.000 0.259 143 R C 2.332 178.637 176.300 0.008 0.000 1.154 143 R CA 1.851 57.954 56.100 0.004 0.000 0.976 143 R CB -0.414 29.882 30.300 -0.007 0.000 0.888 143 R HN 0.285 nan 8.270 nan 0.000 0.453 144 M N 0.118 119.726 119.600 0.014 0.000 2.800 144 M HA -0.184 4.296 4.480 0.000 0.000 0.271 144 M C 1.921 178.237 176.300 0.028 0.000 1.059 144 M CA 1.708 57.022 55.300 0.022 0.000 1.071 144 M CB -1.412 31.210 32.600 0.037 0.000 1.227 144 M HN 0.146 nan 8.290 nan 0.000 0.505 145 A N 0.313 123.159 122.820 0.044 0.000 2.510 145 A HA -0.043 4.277 4.320 0.000 0.000 0.232 145 A C 1.523 179.125 177.584 0.030 0.000 1.715 145 A CA 0.884 52.950 52.037 0.049 0.000 1.612 145 A CB -0.749 18.291 19.000 0.067 0.000 0.795 145 A HN 0.550 nan 8.150 nan 0.000 0.637 146 E N -1.515 118.692 120.200 0.012 0.000 2.783 146 E HA 0.151 4.501 4.350 0.000 0.000 0.205 146 E C 2.013 178.600 176.600 -0.022 0.000 0.955 146 E CA 0.880 57.279 56.400 -0.002 0.000 1.594 146 E CB -0.450 29.250 29.700 -0.001 0.000 1.686 146 E HN 0.458 nan 8.360 nan 0.000 0.902 147 A N 1.629 124.435 122.820 -0.024 0.000 1.873 147 A HA -0.075 4.245 4.320 0.000 0.000 0.215 147 A C 1.643 179.183 177.584 -0.074 0.000 1.186 147 A CA 1.397 53.406 52.037 -0.046 0.000 0.616 147 A CB -0.728 18.250 19.000 -0.037 0.000 0.823 147 A HN 0.204 nan 8.150 nan 0.000 0.442 148 N N -0.652 118.020 118.700 -0.048 0.000 2.434 148 N HA 0.026 4.766 4.740 0.000 0.000 0.196 148 N C 1.022 176.508 175.510 -0.040 0.000 1.183 148 N CA -0.173 52.842 53.050 -0.058 0.000 0.849 148 N CB -0.009 38.494 38.487 0.026 0.000 0.992 148 N HN 0.382 nan 8.380 nan 0.000 0.460 149 R N 0.489 120.965 120.500 -0.039 0.000 2.357 149 R HA 0.008 4.348 4.340 0.000 0.000 0.202 149 R C 1.907 178.181 176.300 -0.044 0.000 1.047 149 R CA 0.265 56.355 56.100 -0.017 0.000 1.034 149 R CB 0.045 30.337 30.300 -0.014 0.000 0.875 149 R HN 0.228 nan 8.270 nan 0.000 0.473 150 A N 0.064 122.812 122.820 -0.120 0.000 1.854 150 A HA -0.116 4.204 4.320 0.000 0.000 0.214 150 A C 1.398 178.933 177.584 -0.082 0.000 1.192 150 A CA 0.861 52.789 52.037 -0.182 0.000 0.611 150 A CB -0.480 18.303 19.000 -0.362 0.000 0.832 150 A HN 0.401 nan 8.150 nan 0.000 0.442 151 Y N 0.019 120.218 120.300 -0.168 0.000 2.488 151 Y HA 0.155 4.705 4.550 0.000 0.000 0.319 151 Y C 2.391 178.103 175.900 -0.313 0.000 1.212 151 Y CA -0.347 57.541 58.100 -0.354 0.000 1.273 151 Y CB -0.157 38.076 38.460 -0.378 0.000 1.074 151 Y HN 0.436 nan 8.280 nan 0.000 0.503 152 A N 0.527 123.394 122.820 0.078 0.000 1.908 152 A HA -0.261 4.059 4.320 0.000 0.000 0.218 152 A C 1.703 179.361 177.584 0.122 0.000 1.181 152 A CA 1.735 53.827 52.037 0.093 0.000 0.627 152 A CB -0.947 18.104 19.000 0.085 0.000 0.818 152 A HN 0.657 nan 8.150 nan 0.000 0.445 153 H N -2.085 116.959 119.070 -0.044 0.000 2.711 153 H HA -0.004 4.552 4.556 0.000 0.000 0.288 153 H C 0.563 176.076 175.328 0.309 0.000 1.102 153 H CA 0.657 56.750 56.048 0.074 0.000 1.212 153 H CB -1.155 28.638 29.762 0.050 0.000 1.282 153 H HN 0.779 nan 8.280 nan 0.000 0.642 154 Y N 0.649 120.863 120.300 -0.143 0.000 2.430 154 Y HA 0.200 4.750 4.550 0.000 0.000 0.254 154 Y C 0.801 176.710 175.900 0.014 0.000 1.088 154 Y CA -0.899 57.109 58.100 -0.152 0.000 1.267 154 Y CB 0.741 39.068 38.460 -0.221 0.000 1.204 154 Y HN 0.054 nan 8.280 nan 0.000 0.515 155 R N 3.027 123.679 120.500 0.254 0.000 4.368 155 R HA -0.196 4.144 4.340 0.000 0.000 0.192 155 R C -0.539 175.965 176.300 0.341 0.000 0.393 155 R CA 0.390 56.664 56.100 0.292 0.000 0.925 155 R CB -0.479 29.941 30.300 0.201 0.000 0.967 155 R HN 0.333 nan 8.270 nan 0.000 0.277 156 W N 0.000 121.329 121.300 0.049 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.358 57.345 0.021 0.000 1.226 156 W CB 0.000 29.463 29.460 0.005 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535