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 1we2_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL 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 0.000 177.670 177.584 0.143 0.000 1.274 2 A CA 0.000 52.170 52.037 0.222 0.000 0.836 2 A CB 0.000 19.108 19.000 0.181 0.000 0.831 3 P HA 0.156 nan 4.420 nan 0.000 0.269 3 P C 0.597 177.950 177.300 0.088 0.000 1.209 3 P CA -0.174 62.986 63.100 0.101 0.000 0.776 3 P CB 0.708 32.484 31.700 0.127 0.000 0.876 4 K N 1.282 121.705 120.400 0.039 0.000 2.063 4 K HA 0.012 4.332 4.320 -0.001 0.000 0.208 4 K C 0.717 177.351 176.600 0.056 0.000 1.048 4 K CA 1.372 57.680 56.287 0.034 0.000 0.928 4 K CB -0.342 32.166 32.500 0.014 0.000 0.713 4 K HN 0.593 nan 8.250 nan 0.000 0.442 5 A N 0.153 123.014 122.820 0.069 0.000 2.566 5 A HA 0.481 4.800 4.320 -0.001 0.000 0.297 5 A C -1.252 176.377 177.584 0.075 0.000 1.059 5 A CA -0.731 51.349 52.037 0.072 0.000 0.691 5 A CB 1.711 20.747 19.000 0.059 0.000 1.282 5 A HN -0.121 nan 8.150 nan 0.000 0.401 6 V N 3.026 122.981 119.914 0.067 0.000 2.347 6 V HA 0.408 4.527 4.120 -0.001 0.000 0.280 6 V C -0.264 175.860 176.094 0.050 0.000 1.021 6 V CA -0.236 62.090 62.300 0.043 0.000 0.847 6 V CB 0.993 32.823 31.823 0.012 0.000 0.990 6 V HN 0.696 nan 8.190 nan 0.000 0.444 7 L N 6.492 127.741 121.223 0.042 0.000 2.275 7 L HA 0.733 5.073 4.340 -0.001 0.000 0.288 7 L C -0.164 176.723 176.870 0.028 0.000 1.046 7 L CA -0.612 54.253 54.840 0.041 0.000 0.805 7 L CB 1.538 43.618 42.059 0.035 0.000 1.193 7 L HN 0.597 nan 8.230 nan 0.000 0.426 8 V N -0.041 119.885 119.914 0.020 0.000 2.914 8 V HA 1.109 5.228 4.120 -0.001 0.000 0.314 8 V C -0.074 175.880 176.094 -0.234 0.000 1.084 8 V CA -0.283 61.988 62.300 -0.048 0.000 0.963 8 V CB 1.607 33.453 31.823 0.038 0.000 1.025 8 V HN 0.916 nan 8.190 nan 0.000 0.432 9 G N 1.692 110.156 108.800 -0.560 0.000 2.328 9 G HA2 0.415 4.374 3.960 -0.001 0.000 0.299 9 G HA3 0.415 4.374 3.960 -0.001 0.000 0.299 9 G C -1.468 173.191 174.900 -0.402 0.000 1.435 9 G CA -0.881 43.800 45.100 -0.698 0.000 0.865 9 G HN 0.997 nan 8.290 nan 0.000 0.601 10 L N 0.691 121.813 121.223 -0.169 0.000 2.472 10 L HA 0.358 4.697 4.340 -0.001 0.000 0.260 10 L C -1.793 175.118 176.870 0.069 0.000 1.209 10 L CA -1.521 53.337 54.840 0.030 0.000 0.817 10 L CB 0.564 42.596 42.059 -0.045 0.000 1.106 10 L HN 0.248 nan 8.230 nan 0.000 0.479 11 P HA 0.005 nan 4.420 nan 0.000 0.265 11 P C 0.665 178.096 177.300 0.218 0.000 1.187 11 P CA 1.065 64.255 63.100 0.149 0.000 0.766 11 P CB 0.579 32.383 31.700 0.174 0.000 0.820 12 G N 1.969 110.845 108.800 0.127 0.000 2.205 12 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.261 12 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.261 12 G C 1.282 176.225 174.900 0.072 0.000 0.980 12 G CA 0.688 45.844 45.100 0.093 0.000 0.632 12 G HN 0.597 nan 8.290 nan 0.000 0.533 13 S N -0.468 115.277 115.700 0.075 0.000 2.447 13 S HA 0.353 4.823 4.470 -0.001 0.000 0.233 13 S C 2.245 176.846 174.600 0.000 0.000 1.006 13 S CA 1.681 59.896 58.200 0.025 0.000 0.957 13 S CB 0.023 63.218 63.200 -0.008 0.000 0.773 13 S HN 2.429 nan 8.310 nan 0.000 0.507 14 G N 0.926 109.733 108.800 0.011 0.000 2.183 14 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.168 14 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.168 14 G C 0.693 175.600 174.900 0.012 0.000 1.008 14 G CA 0.139 45.243 45.100 0.007 0.000 0.677 14 G HN 0.436 nan 8.290 nan 0.000 0.498 15 K N 0.791 121.199 120.400 0.013 0.000 2.015 15 K HA -0.160 4.160 4.320 -0.001 0.000 0.220 15 K C 2.603 179.216 176.600 0.022 0.000 1.055 15 K CA 2.057 58.354 56.287 0.017 0.000 0.951 15 K CB -0.420 32.091 32.500 0.019 0.000 0.725 15 K HN 0.297 nan 8.250 nan 0.000 0.449 16 S N 0.260 115.975 115.700 0.024 0.000 2.383 16 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 16 S C 2.072 176.685 174.600 0.021 0.000 1.030 16 S CA 1.800 60.014 58.200 0.023 0.000 1.002 16 S CB -0.329 62.886 63.200 0.026 0.000 0.829 16 S HN 0.374 nan 8.310 nan 0.000 0.467 17 T N 2.600 117.166 114.554 0.019 0.000 2.698 17 T HA 0.073 4.422 4.350 -0.001 0.000 0.260 17 T C 1.777 176.488 174.700 0.017 0.000 1.044 17 T CA 0.829 62.939 62.100 0.016 0.000 1.149 17 T CB -0.256 68.618 68.868 0.011 0.000 0.864 17 T HN 0.203 nan 8.240 nan 0.000 0.419 18 I N 1.722 122.302 120.570 0.017 0.000 2.361 18 I HA -0.076 4.093 4.170 -0.001 0.000 0.251 18 I C 2.799 178.933 176.117 0.027 0.000 1.133 18 I CA 1.235 62.548 61.300 0.021 0.000 1.413 18 I CB -1.873 36.139 38.000 0.020 0.000 1.073 18 I HN 0.312 nan 8.210 nan 0.000 0.424 19 G N 0.609 109.426 108.800 0.028 0.000 2.433 19 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.216 19 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.216 19 G C 1.921 176.843 174.900 0.036 0.000 1.186 19 G CA 0.653 45.774 45.100 0.035 0.000 0.779 19 G HN 0.273 nan 8.290 nan 0.000 0.543 20 R N 0.242 120.760 120.500 0.030 0.000 2.091 20 R HA -0.026 4.314 4.340 -0.001 0.000 0.238 20 R C 2.781 179.097 176.300 0.027 0.000 1.136 20 R CA 1.308 57.425 56.100 0.028 0.000 0.959 20 R CB -0.163 30.150 30.300 0.023 0.000 0.856 20 R HN 0.289 nan 8.270 nan 0.000 0.437 21 R N -0.223 120.291 120.500 0.024 0.000 2.119 21 R HA -0.072 4.268 4.340 -0.001 0.000 0.222 21 R C 2.183 178.498 176.300 0.024 0.000 1.088 21 R CA 0.735 56.848 56.100 0.022 0.000 0.984 21 R CB -0.194 30.117 30.300 0.019 0.000 0.884 21 R HN 0.180 nan 8.270 nan 0.000 0.447 22 L N 0.419 121.659 121.223 0.029 0.000 2.179 22 L HA 0.106 4.445 4.340 -0.001 0.000 0.208 22 L C 2.149 179.037 176.870 0.030 0.000 1.096 22 L CA 1.279 56.137 54.840 0.030 0.000 0.779 22 L CB -0.275 41.806 42.059 0.036 0.000 0.922 22 L HN 0.069 nan 8.230 nan 0.000 0.443 23 A N -0.491 122.351 122.820 0.037 0.000 1.877 23 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 23 A C 2.383 179.983 177.584 0.027 0.000 1.186 23 A CA 1.806 53.867 52.037 0.040 0.000 0.620 23 A CB -0.512 18.521 19.000 0.055 0.000 0.822 23 A HN 0.402 nan 8.150 nan 0.000 0.443 24 K N -0.519 119.896 120.400 0.025 0.000 2.032 24 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 24 K C 2.349 178.958 176.600 0.015 0.000 1.048 24 K CA 1.271 57.569 56.287 0.019 0.000 0.927 24 K CB -0.351 32.159 32.500 0.017 0.000 0.712 24 K HN 0.442 nan 8.250 nan 0.000 0.441 25 A N 1.256 124.085 122.820 0.015 0.000 1.883 25 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 25 A C 1.997 179.587 177.584 0.010 0.000 1.186 25 A CA 1.321 53.365 52.037 0.012 0.000 0.624 25 A CB -0.605 18.404 19.000 0.015 0.000 0.822 25 A HN 0.244 nan 8.150 nan 0.000 0.444 26 L N -1.041 120.188 121.223 0.011 0.000 2.551 26 L HA 0.066 4.406 4.340 -0.001 0.000 0.228 26 L C 1.795 178.666 176.870 0.001 0.000 1.153 26 L CA 0.563 55.406 54.840 0.005 0.000 0.851 26 L CB -0.458 41.604 42.059 0.006 0.000 0.959 26 L HN 0.659 nan 8.230 nan 0.000 0.451 27 G N 0.356 109.159 108.800 0.004 0.000 2.168 27 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.263 27 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.263 27 G C 0.383 175.282 174.900 -0.001 0.000 0.977 27 G CA 0.468 45.569 45.100 0.002 0.000 0.659 27 G HN 0.310 nan 8.290 nan 0.000 0.533 28 V N -2.055 117.858 119.914 -0.001 0.000 3.302 28 V HA 1.009 5.129 4.120 -0.001 0.000 0.316 28 V C 1.031 177.134 176.094 0.015 0.000 1.111 28 V CA -0.245 62.048 62.300 -0.012 0.000 1.029 28 V CB 1.405 33.206 31.823 -0.038 0.000 1.170 28 V HN 1.177 nan 8.190 nan 0.000 0.452 29 G N -0.220 108.592 108.800 0.021 0.000 2.437 29 G HA2 0.585 4.545 3.960 -0.001 0.000 0.319 29 G HA3 0.585 4.545 3.960 -0.001 0.000 0.319 29 G C -1.165 173.849 174.900 0.191 0.000 1.158 29 G CA -0.612 44.545 45.100 0.096 0.000 0.899 29 G HN 0.981 nan 8.290 nan 0.000 0.502 30 L N 0.533 121.850 121.223 0.156 0.000 2.322 30 L HA 0.751 5.091 4.340 -0.001 0.000 0.279 30 L C -0.795 176.096 176.870 0.036 0.000 1.036 30 L CA -0.849 54.069 54.840 0.131 0.000 0.807 30 L CB 1.573 43.670 42.059 0.063 0.000 1.226 30 L HN 0.402 nan 8.230 nan 0.000 0.433 31 L N 4.415 125.567 121.223 -0.118 0.000 2.404 31 L HA 0.466 4.805 4.340 -0.001 0.000 0.272 31 L C -1.472 175.294 176.870 -0.174 0.000 0.980 31 L CA -0.468 54.188 54.840 -0.307 0.000 0.836 31 L CB 1.603 43.134 42.059 -0.880 0.000 1.238 31 L HN 0.637 nan 8.230 nan 0.000 0.408 32 D N 2.213 122.554 120.400 -0.097 0.000 2.280 32 D HA 0.148 4.788 4.640 -0.001 0.000 0.236 32 D C 1.258 177.526 176.300 -0.053 0.000 1.082 32 D CA -0.142 53.829 54.000 -0.048 0.000 0.834 32 D CB 2.102 42.896 40.800 -0.011 0.000 1.100 32 D HN 0.691 nan 8.370 nan 0.000 0.486 33 T N 0.548 115.074 114.554 -0.047 0.000 2.881 33 T HA -0.170 4.180 4.350 -0.001 0.000 0.270 33 T C 1.137 175.825 174.700 -0.019 0.000 1.068 33 T CA 0.865 62.934 62.100 -0.052 0.000 1.131 33 T CB 0.142 68.977 68.868 -0.056 0.000 0.871 33 T HN 0.272 nan 8.240 nan 0.000 0.479 34 D N 1.209 121.632 120.400 0.037 0.000 2.097 34 D HA -0.048 4.592 4.640 -0.001 0.000 0.195 34 D C 2.362 178.694 176.300 0.053 0.000 0.989 34 D CA 0.985 55.041 54.000 0.094 0.000 0.827 34 D CB -0.365 40.518 40.800 0.138 0.000 0.966 34 D HN 0.333 nan 8.370 nan 0.000 0.456 35 V N 1.666 121.595 119.914 0.025 0.000 2.343 35 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 35 V C 2.588 178.676 176.094 -0.011 0.000 1.051 35 V CA 1.708 64.014 62.300 0.011 0.000 1.036 35 V CB -0.848 30.976 31.823 0.001 0.000 0.654 35 V HN 0.163 nan 8.190 nan 0.000 0.451 36 A N -0.271 122.528 122.820 -0.034 0.000 1.978 36 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 36 A C 2.179 179.730 177.584 -0.054 0.000 1.170 36 A CA 1.937 53.943 52.037 -0.053 0.000 0.636 36 A CB -0.506 18.446 19.000 -0.080 0.000 0.810 36 A HN 0.543 nan 8.150 nan 0.000 0.448 37 I N -0.113 120.425 120.570 -0.053 0.000 2.206 37 I HA -0.217 3.953 4.170 -0.001 0.000 0.239 37 I C 2.679 178.776 176.117 -0.033 0.000 1.078 37 I CA 1.523 62.778 61.300 -0.075 0.000 1.367 37 I CB -0.493 37.434 38.000 -0.121 0.000 1.078 37 I HN 0.577 nan 8.210 nan 0.000 0.413 38 E N 0.990 121.196 120.200 0.011 0.000 2.150 38 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 38 E C 1.970 178.574 176.600 0.005 0.000 0.985 38 E CA 0.898 57.311 56.400 0.022 0.000 0.814 38 E CB -0.387 29.341 29.700 0.047 0.000 0.752 38 E HN 0.577 nan 8.360 nan 0.000 0.466 39 Q N 0.937 120.736 119.800 -0.001 0.000 2.002 39 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 39 Q C 2.371 178.364 176.000 -0.012 0.000 0.988 39 Q CA 1.808 57.608 55.803 -0.005 0.000 0.843 39 Q CB -0.298 28.435 28.738 -0.008 0.000 0.908 39 Q HN 0.224 nan 8.270 nan 0.000 0.420 40 R N 0.604 121.090 120.500 -0.023 0.000 2.261 40 R HA -0.137 4.202 4.340 -0.001 0.000 0.236 40 R C 1.383 177.666 176.300 -0.027 0.000 1.141 40 R CA 1.767 57.850 56.100 -0.029 0.000 1.001 40 R CB -0.013 30.261 30.300 -0.044 0.000 0.866 40 R HN 0.380 nan 8.270 nan 0.000 0.468 41 T N -5.617 108.924 114.554 -0.022 0.000 3.004 41 T HA 0.273 4.622 4.350 -0.001 0.000 0.266 41 T C 1.373 176.070 174.700 -0.004 0.000 0.986 41 T CA 0.228 62.318 62.100 -0.017 0.000 0.902 41 T CB 0.835 69.691 68.868 -0.020 0.000 1.118 41 T HN 0.290 nan 8.240 nan 0.000 0.522 42 G N 3.155 111.955 108.800 -0.000 0.000 2.300 42 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.267 42 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.267 42 G C 0.267 175.174 174.900 0.012 0.000 0.980 42 G CA 0.729 45.833 45.100 0.005 0.000 0.635 42 G HN 0.958 nan 8.290 nan 0.000 0.552 43 R N 0.006 120.515 120.500 0.015 0.000 2.343 43 R HA 0.682 5.022 4.340 -0.001 0.000 0.320 43 R C 0.188 176.511 176.300 0.040 0.000 0.956 43 R CA 0.025 56.139 56.100 0.024 0.000 0.836 43 R CB 1.573 31.885 30.300 0.021 0.000 1.151 43 R HN 0.284 nan 8.270 nan 0.000 0.450 44 S N 3.607 119.335 115.700 0.047 0.000 2.561 44 S HA -0.051 4.418 4.470 -0.001 0.000 0.294 44 S C 1.881 176.541 174.600 0.101 0.000 1.294 44 S CA -0.623 57.618 58.200 0.067 0.000 1.055 44 S CB 0.216 63.451 63.200 0.058 0.000 0.819 44 S HN 0.592 nan 8.310 nan 0.000 0.503 45 I N 4.454 125.109 120.570 0.141 0.000 2.065 45 I HA -0.317 3.853 4.170 -0.001 0.000 0.236 45 I C 2.729 178.962 176.117 0.193 0.000 1.028 45 I CA 2.419 63.845 61.300 0.211 0.000 1.299 45 I CB -2.362 35.768 38.000 0.216 0.000 1.015 45 I HN 0.869 nan 8.210 nan 0.000 0.396 46 A N 0.745 123.673 122.820 0.179 0.000 1.873 46 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 46 A C 1.972 179.650 177.584 0.158 0.000 1.193 46 A CA 2.372 54.507 52.037 0.163 0.000 0.629 46 A CB -0.888 18.148 19.000 0.061 0.000 0.826 46 A HN 0.534 nan 8.150 nan 0.000 0.447 47 D N -0.339 120.123 120.400 0.105 0.000 2.218 47 D HA -0.081 4.558 4.640 -0.001 0.000 0.204 47 D C 1.884 178.239 176.300 0.091 0.000 0.976 47 D CA 0.810 54.859 54.000 0.081 0.000 0.853 47 D CB -0.253 40.580 40.800 0.055 0.000 0.939 47 D HN 0.522 nan 8.370 nan 0.000 0.481 48 I N 0.212 120.841 120.570 0.098 0.000 2.179 48 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 48 I C 2.160 178.319 176.117 0.070 0.000 1.088 48 I CA 0.933 62.268 61.300 0.059 0.000 1.357 48 I CB -0.182 37.848 38.000 0.051 0.000 1.051 48 I HN -0.117 nan 8.210 nan 0.000 0.409 49 F N 1.067 121.027 119.950 0.017 0.000 2.075 49 F HA -0.241 4.286 4.527 -0.001 0.000 0.297 49 F C 2.676 178.468 175.800 -0.013 0.000 1.113 49 F CA 1.576 59.559 58.000 -0.029 0.000 1.218 49 F CB -1.095 37.817 39.000 -0.146 0.000 0.984 49 F HN 0.039 nan 8.300 nan 0.000 0.472 50 A N -0.373 122.567 122.820 0.199 0.000 1.909 50 A HA -0.310 4.010 4.320 -0.001 0.000 0.221 50 A C 2.211 179.842 177.584 0.080 0.000 1.223 50 A CA 2.948 55.045 52.037 0.100 0.000 0.658 50 A CB -1.467 17.575 19.000 0.070 0.000 0.831 50 A HN 0.417 nan 8.150 nan 0.000 0.462 51 T N -0.989 113.609 114.554 0.074 0.000 3.035 51 T HA 0.070 4.419 4.350 -0.001 0.000 0.259 51 T C 0.631 175.362 174.700 0.051 0.000 1.078 51 T CA 1.475 63.606 62.100 0.052 0.000 1.132 51 T CB -0.195 68.696 68.868 0.038 0.000 0.900 51 T HN 0.720 nan 8.240 nan 0.000 0.480 52 D N -0.388 120.051 120.400 0.064 0.000 2.510 52 D HA 0.404 5.044 4.640 -0.001 0.000 0.234 52 D C 0.818 177.169 176.300 0.085 0.000 1.178 52 D CA 0.055 54.087 54.000 0.054 0.000 0.816 52 D CB 0.454 41.270 40.800 0.026 0.000 1.143 52 D HN 0.396 nan 8.370 nan 0.000 0.526 53 G N 1.571 110.460 108.800 0.148 0.000 2.881 53 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.681 53 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.681 53 G C 0.727 175.799 174.900 0.287 0.000 1.567 53 G CA -0.202 45.044 45.100 0.242 0.000 1.013 53 G HN 0.085 nan 8.290 nan 0.000 0.580 54 E N 0.629 121.122 120.200 0.489 0.000 2.172 54 E HA -0.393 3.957 4.350 -0.001 0.000 0.213 54 E C 2.710 179.461 176.600 0.251 0.000 1.051 54 E CA 2.274 58.967 56.400 0.489 0.000 0.860 54 E CB -0.129 29.793 29.700 0.371 0.000 0.755 54 E HN 0.800 nan 8.360 nan 0.000 0.462 55 Q N 0.756 120.650 119.800 0.158 0.000 2.133 55 Q HA -0.248 4.092 4.340 -0.001 0.000 0.208 55 Q C 1.877 177.912 176.000 0.058 0.000 0.991 55 Q CA 1.853 57.710 55.803 0.090 0.000 0.867 55 Q CB -0.421 28.355 28.738 0.063 0.000 0.911 55 Q HN 0.195 nan 8.270 nan 0.000 0.417 56 E N 0.364 120.596 120.200 0.053 0.000 2.060 56 E HA -0.023 4.326 4.350 -0.001 0.000 0.189 56 E C 1.714 178.288 176.600 -0.044 0.000 0.974 56 E CA 0.459 56.859 56.400 0.001 0.000 0.808 56 E CB -0.542 29.159 29.700 0.001 0.000 0.768 56 E HN 0.308 nan 8.360 nan 0.000 0.453 57 F N 1.980 121.790 119.950 -0.234 0.000 2.027 57 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 57 F C 2.017 177.685 175.800 -0.220 0.000 1.129 57 F CA 2.122 59.872 58.000 -0.416 0.000 1.195 57 F CB -0.243 38.111 39.000 -1.077 0.000 0.960 57 F HN -0.023 nan 8.300 nan 0.000 0.485 58 R N 0.510 121.016 120.500 0.009 0.000 2.154 58 R HA -0.217 4.123 4.340 -0.001 0.000 0.248 58 R C 2.367 178.586 176.300 -0.135 0.000 1.155 58 R CA 1.628 57.701 56.100 -0.045 0.000 0.979 58 R CB -1.223 29.135 30.300 0.096 0.000 0.869 58 R HN 0.451 nan 8.270 nan 0.000 0.452 59 R N 0.473 120.905 120.500 -0.113 0.000 2.075 59 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 59 R C 2.005 178.210 176.300 -0.158 0.000 1.126 59 R CA 1.005 57.043 56.100 -0.103 0.000 0.963 59 R CB 0.009 30.269 30.300 -0.067 0.000 0.858 59 R HN 0.032 nan 8.270 nan 0.000 0.435 60 I N 1.524 121.955 120.570 -0.232 0.000 2.202 60 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 60 I C 2.421 178.344 176.117 -0.323 0.000 1.091 60 I CA 1.292 62.434 61.300 -0.263 0.000 1.368 60 I CB -1.386 36.427 38.000 -0.312 0.000 1.058 60 I HN 0.337 nan 8.210 nan 0.000 0.410 61 E N 0.843 120.738 120.200 -0.508 0.000 2.038 61 E HA -0.302 4.047 4.350 -0.001 0.000 0.195 61 E C 2.146 178.604 176.600 -0.236 0.000 1.000 61 E CA 1.800 57.918 56.400 -0.470 0.000 0.803 61 E CB -0.051 29.257 29.700 -0.653 0.000 0.750 61 E HN 0.527 nan 8.360 nan 0.000 0.448 62 E N 0.328 120.421 120.200 -0.177 0.000 2.118 62 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 62 E C 1.976 178.519 176.600 -0.094 0.000 0.992 62 E CA 1.498 57.835 56.400 -0.105 0.000 0.804 62 E CB -0.118 29.538 29.700 -0.074 0.000 0.741 62 E HN 0.243 nan 8.360 nan 0.000 0.458 63 D N -0.209 120.127 120.400 -0.107 0.000 2.144 63 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 63 D C 2.001 178.250 176.300 -0.086 0.000 0.978 63 D CA 0.887 54.836 54.000 -0.086 0.000 0.833 63 D CB 0.225 40.973 40.800 -0.086 0.000 0.961 63 D HN 0.167 nan 8.370 nan 0.000 0.470 64 V N 0.504 120.351 119.914 -0.112 0.000 2.427 64 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 64 V C 2.763 178.803 176.094 -0.091 0.000 1.051 64 V CA 0.825 63.064 62.300 -0.102 0.000 1.048 64 V CB -0.062 31.686 31.823 -0.126 0.000 0.666 64 V HN 0.090 nan 8.190 nan 0.000 0.456 65 V N -0.110 119.747 119.914 -0.095 0.000 2.295 65 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 65 V C 2.563 178.613 176.094 -0.073 0.000 1.049 65 V CA 2.142 64.392 62.300 -0.084 0.000 1.024 65 V CB -0.774 31.004 31.823 -0.075 0.000 0.648 65 V HN 0.472 nan 8.190 nan 0.000 0.447 66 R N -0.016 120.449 120.500 -0.058 0.000 2.091 66 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 66 R C 2.445 178.729 176.300 -0.026 0.000 1.136 66 R CA 1.606 57.685 56.100 -0.036 0.000 0.959 66 R CB -0.642 29.641 30.300 -0.027 0.000 0.856 66 R HN 0.555 nan 8.270 nan 0.000 0.437 67 A N 1.109 123.909 122.820 -0.033 0.000 1.858 67 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 67 A C 2.380 179.958 177.584 -0.010 0.000 1.190 67 A CA 1.783 53.808 52.037 -0.021 0.000 0.617 67 A CB -0.831 18.149 19.000 -0.033 0.000 0.827 67 A HN 0.416 nan 8.150 nan 0.000 0.443 68 A N -0.396 122.403 122.820 -0.035 0.000 1.902 68 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 68 A C 2.169 179.759 177.584 0.010 0.000 1.181 68 A CA 1.507 53.527 52.037 -0.030 0.000 0.623 68 A CB -0.661 18.277 19.000 -0.104 0.000 0.818 68 A HN 0.475 nan 8.150 nan 0.000 0.443 69 L N -1.064 120.124 121.223 -0.058 0.000 2.131 69 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 69 L C 2.987 179.878 176.870 0.035 0.000 1.092 69 L CA 1.026 55.786 54.840 -0.133 0.000 0.759 69 L CB -0.440 41.459 42.059 -0.267 0.000 0.903 69 L HN 0.500 nan 8.230 nan 0.000 0.435 70 A N -0.401 122.452 122.820 0.054 0.000 1.861 70 A HA -0.112 4.208 4.320 -0.001 0.000 0.212 70 A C 1.665 179.294 177.584 0.075 0.000 1.199 70 A CA 1.265 53.350 52.037 0.080 0.000 0.613 70 A CB -0.196 18.834 19.000 0.051 0.000 0.846 70 A HN 0.326 nan 8.150 nan 0.000 0.446 71 D N -1.289 119.153 120.400 0.070 0.000 2.349 71 D HA 0.115 4.754 4.640 -0.001 0.000 0.214 71 D C -0.202 176.164 176.300 0.110 0.000 1.063 71 D CA 0.289 54.332 54.000 0.072 0.000 0.847 71 D CB -0.076 40.757 40.800 0.055 0.000 0.933 71 D HN 0.521 nan 8.370 nan 0.000 0.513 72 H N 0.965 120.040 119.070 0.008 0.000 2.476 72 H HA 0.202 4.758 4.556 -0.001 0.000 0.328 72 H C 0.120 175.460 175.328 0.020 0.000 1.073 72 H CA -0.250 55.802 56.048 0.006 0.000 1.229 72 H CB 0.988 30.745 29.762 -0.008 0.000 1.432 72 H HN -0.288 nan 8.280 nan 0.000 0.477 73 D N 2.628 122.791 120.400 -0.396 0.000 2.398 73 D HA 0.119 4.759 4.640 -0.001 0.000 0.210 73 D C 1.298 177.413 176.300 -0.308 0.000 1.094 73 D CA 0.298 54.156 54.000 -0.236 0.000 0.839 73 D CB 0.884 41.602 40.800 -0.136 0.000 0.963 73 D HN 0.742 nan 8.370 nan 0.000 0.506 74 G N 0.477 108.851 108.800 -0.710 0.000 2.783 74 G HA2 0.355 4.315 3.960 -0.001 0.000 0.182 74 G HA3 0.355 4.315 3.960 -0.001 0.000 0.182 74 G C -0.087 174.800 174.900 -0.023 0.000 1.516 74 G CA -0.153 44.733 45.100 -0.357 0.000 1.079 74 G HN -0.007 nan 8.290 nan 0.000 0.573 75 V N 0.294 120.317 119.914 0.181 0.000 2.483 75 V HA 0.511 4.631 4.120 -0.001 0.000 0.295 75 V C -0.675 175.559 176.094 0.234 0.000 1.035 75 V CA -0.494 61.909 62.300 0.172 0.000 0.896 75 V CB 1.369 33.254 31.823 0.102 0.000 0.986 75 V HN 0.467 nan 8.190 nan 0.000 0.447 76 L N 4.281 125.589 121.223 0.142 0.000 2.333 76 L HA 0.636 4.975 4.340 -0.001 0.000 0.280 76 L C -0.020 176.858 176.870 0.014 0.000 1.004 76 L CA 0.440 55.300 54.840 0.034 0.000 0.820 76 L CB 2.133 44.208 42.059 0.026 0.000 1.247 76 L HN 0.635 nan 8.230 nan 0.000 0.416 77 S N 5.433 121.128 115.700 -0.008 0.000 2.438 77 S HA 0.556 5.026 4.470 -0.001 0.000 0.316 77 S C -0.559 174.043 174.600 0.004 0.000 1.084 77 S CA -0.424 57.781 58.200 0.008 0.000 1.107 77 S CB 0.867 64.075 63.200 0.012 0.000 0.981 77 S HN 0.433 nan 8.310 nan 0.000 0.466 78 L N 3.468 124.702 121.223 0.019 0.000 2.319 78 L HA 0.419 4.758 4.340 -0.001 0.000 0.280 78 L C 1.127 178.037 176.870 0.066 0.000 1.099 78 L CA 0.273 55.132 54.840 0.031 0.000 0.828 78 L CB 0.309 42.393 42.059 0.043 0.000 1.150 78 L HN 0.759 nan 8.230 nan 0.000 0.442 79 G N 2.793 111.644 108.800 0.084 0.000 2.353 79 G HA2 0.230 4.189 3.960 -0.001 0.000 0.239 79 G HA3 0.230 4.189 3.960 -0.001 0.000 0.239 79 G C 1.108 176.104 174.900 0.160 0.000 1.295 79 G CA 0.102 45.284 45.100 0.137 0.000 0.884 79 G HN 0.981 nan 8.290 nan 0.000 0.537 80 G N 2.162 111.055 108.800 0.154 0.000 2.656 80 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.223 80 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.223 80 G C 1.617 176.642 174.900 0.210 0.000 1.130 80 G CA 1.445 46.657 45.100 0.186 0.000 0.758 80 G HN 1.109 nan 8.290 nan 0.000 0.608 81 G N -0.015 108.893 108.800 0.179 0.000 3.042 81 G HA2 0.344 4.304 3.960 -0.001 0.000 0.212 81 G HA3 0.344 4.304 3.960 -0.001 0.000 0.212 81 G C 1.784 176.762 174.900 0.131 0.000 1.166 81 G CA 1.066 46.250 45.100 0.140 0.000 0.767 81 G HN 0.648 nan 8.290 nan 0.000 0.546 82 A N 1.181 124.089 122.820 0.146 0.000 1.903 82 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 82 A C 2.664 180.273 177.584 0.042 0.000 1.191 82 A CA 2.481 54.570 52.037 0.087 0.000 0.638 82 A CB -0.912 18.128 19.000 0.065 0.000 0.823 82 A HN 0.861 nan 8.150 nan 0.000 0.451 83 V N -1.096 118.838 119.914 0.032 0.000 2.660 83 V HA -0.245 3.874 4.120 -0.001 0.000 0.257 83 V C 2.454 178.508 176.094 -0.066 0.000 1.088 83 V CA 2.484 64.764 62.300 -0.034 0.000 1.106 83 V CB -2.470 29.282 31.823 -0.119 0.000 0.686 83 V HN 0.764 nan 8.190 nan 0.000 0.481 84 T N -1.738 112.787 114.554 -0.049 0.000 2.915 84 T HA -0.047 4.303 4.350 -0.001 0.000 0.269 84 T C 1.110 175.798 174.700 -0.020 0.000 1.071 84 T CA 1.071 63.143 62.100 -0.046 0.000 1.132 84 T CB -0.645 68.210 68.868 -0.022 0.000 0.878 84 T HN 0.514 nan 8.240 nan 0.000 0.479 85 S N 3.674 119.372 115.700 -0.002 0.000 2.465 85 S HA 0.256 4.726 4.470 -0.001 0.000 0.280 85 S C -1.676 172.916 174.600 -0.013 0.000 1.232 85 S CA -1.079 57.119 58.200 -0.002 0.000 1.066 85 S CB 1.334 64.533 63.200 -0.001 0.000 0.929 85 S HN 0.296 nan 8.310 nan 0.000 0.494 86 P HA -0.060 nan 4.420 nan 0.000 0.219 86 P C 1.511 178.804 177.300 -0.011 0.000 1.146 86 P CA 0.689 63.780 63.100 -0.015 0.000 0.808 86 P CB 0.033 31.726 31.700 -0.012 0.000 0.779 87 G N -0.827 107.966 108.800 -0.011 0.000 2.511 87 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.217 87 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.217 87 G C 1.499 176.392 174.900 -0.011 0.000 1.133 87 G CA 0.192 45.285 45.100 -0.010 0.000 0.792 87 G HN 0.178 nan 8.290 nan 0.000 0.539 88 V N 0.325 120.230 119.914 -0.014 0.000 2.488 88 V HA -0.033 4.087 4.120 -0.001 0.000 0.246 88 V C 2.849 178.940 176.094 -0.005 0.000 1.046 88 V CA 1.218 63.509 62.300 -0.015 0.000 1.053 88 V CB -0.262 31.552 31.823 -0.014 0.000 0.679 88 V HN 0.295 nan 8.190 nan 0.000 0.458 89 R N 0.085 120.582 120.500 -0.005 0.000 2.092 89 R HA -0.048 4.291 4.340 -0.001 0.000 0.231 89 R C 2.353 178.661 176.300 0.013 0.000 1.119 89 R CA 1.386 57.486 56.100 -0.000 0.000 0.970 89 R CB -0.435 29.857 30.300 -0.013 0.000 0.864 89 R HN 0.521 nan 8.270 nan 0.000 0.440 90 A N 1.261 124.087 122.820 0.011 0.000 1.897 90 A HA 0.011 4.331 4.320 -0.001 0.000 0.215 90 A C 2.353 179.959 177.584 0.037 0.000 1.181 90 A CA 1.313 53.361 52.037 0.019 0.000 0.620 90 A CB -0.471 18.536 19.000 0.010 0.000 0.821 90 A HN 0.339 nan 8.150 nan 0.000 0.443 91 A N -0.306 122.532 122.820 0.031 0.000 2.024 91 A HA -0.031 4.289 4.320 -0.001 0.000 0.220 91 A C 2.077 179.721 177.584 0.101 0.000 1.164 91 A CA 1.432 53.499 52.037 0.049 0.000 0.643 91 A CB -0.551 18.456 19.000 0.012 0.000 0.806 91 A HN 0.473 nan 8.150 nan 0.000 0.451 92 L N -0.589 120.679 121.223 0.076 0.000 2.217 92 L HA 0.033 4.373 4.340 -0.001 0.000 0.211 92 L C 1.664 178.651 176.870 0.195 0.000 1.107 92 L CA 0.119 55.029 54.840 0.116 0.000 0.783 92 L CB -0.568 41.524 42.059 0.054 0.000 0.919 92 L HN 0.385 nan 8.230 nan 0.000 0.442 93 A N 0.359 123.250 122.820 0.119 0.000 2.580 93 A HA 0.286 4.606 4.320 -0.001 0.000 0.244 93 A C 1.445 179.058 177.584 0.049 0.000 1.045 93 A CA 0.874 52.957 52.037 0.076 0.000 0.761 93 A CB -0.516 18.509 19.000 0.042 0.000 0.962 93 A HN 0.625 nan 8.150 nan 0.000 0.512 94 G N 1.708 110.520 108.800 0.020 0.000 2.241 94 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.244 94 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.244 94 G C 0.440 175.294 174.900 -0.077 0.000 0.998 94 G CA 0.437 45.507 45.100 -0.050 0.000 0.621 94 G HN 1.011 nan 8.290 nan 0.000 0.519 95 H N 0.563 119.644 119.070 0.018 0.000 2.581 95 H HA 0.414 4.970 4.556 -0.000 0.000 0.369 95 H C 0.061 175.405 175.328 0.027 0.000 1.351 95 H CA 1.028 57.090 56.048 0.023 0.000 1.434 95 H CB 0.546 30.324 29.762 0.027 0.000 1.558 95 H HN 0.108 nan 8.280 nan 0.000 0.608 96 T N 2.460 117.128 114.554 0.189 0.000 2.811 96 T HA 0.252 4.602 4.350 -0.001 0.000 0.309 96 T C -0.162 174.605 174.700 0.112 0.000 1.005 96 T CA -0.569 61.599 62.100 0.114 0.000 0.955 96 T CB -0.213 68.706 68.868 0.085 0.000 0.970 96 T HN 0.188 nan 8.240 nan 0.000 0.496 97 V N 4.909 124.885 119.914 0.102 0.000 2.328 97 V HA 0.363 4.482 4.120 -0.001 0.000 0.278 97 V C 0.110 176.266 176.094 0.103 0.000 1.021 97 V CA -0.861 61.496 62.300 0.094 0.000 0.838 97 V CB 1.297 33.174 31.823 0.090 0.000 0.999 97 V HN 0.600 nan 8.190 nan 0.000 0.447 98 V N 5.564 125.539 119.914 0.101 0.000 2.350 98 V HA 0.282 4.401 4.120 -0.001 0.000 0.276 98 V C -0.490 175.697 176.094 0.154 0.000 1.028 98 V CA -0.718 61.653 62.300 0.119 0.000 0.860 98 V CB 1.185 33.063 31.823 0.093 0.000 0.990 98 V HN 0.751 nan 8.190 nan 0.000 0.453 99 Y N 6.511 126.818 120.300 0.012 0.000 2.477 99 Y HA 0.478 5.028 4.550 -0.000 0.000 0.349 99 Y C -0.178 175.693 175.900 -0.048 0.000 0.977 99 Y CA -1.676 56.404 58.100 -0.035 0.000 1.214 99 Y CB 0.675 39.147 38.460 0.021 0.000 1.124 99 Y HN 0.533 nan 8.280 nan 0.000 0.521 100 L N 7.227 128.486 121.223 0.060 0.000 2.312 100 L HA 0.244 4.583 4.340 -0.001 0.000 0.287 100 L C 0.306 176.976 176.870 -0.334 0.000 1.091 100 L CA -0.109 54.658 54.840 -0.121 0.000 0.846 100 L CB 0.212 42.240 42.059 -0.051 0.000 1.219 100 L HN 0.511 nan 8.230 nan 0.000 0.439 101 E N 3.555 123.428 120.200 -0.545 0.000 2.289 101 E HA 0.390 4.740 4.350 -0.001 0.000 0.278 101 E C -0.774 175.690 176.600 -0.226 0.000 1.032 101 E CA -0.435 55.619 56.400 -0.575 0.000 0.854 101 E CB 2.318 31.669 29.700 -0.582 0.000 1.046 101 E HN 0.255 nan 8.360 nan 0.000 0.409 102 I N 1.514 122.020 120.570 -0.106 0.000 2.722 102 I HA 0.088 4.257 4.170 -0.001 0.000 0.295 102 I C -0.236 175.913 176.117 0.054 0.000 1.161 102 I CA -0.544 60.748 61.300 -0.013 0.000 1.032 102 I CB 1.954 39.980 38.000 0.043 0.000 1.244 102 I HN 0.550 nan 8.210 nan 0.000 0.421 103 S N 5.487 121.207 115.700 0.032 0.000 2.624 103 S HA 0.595 5.065 4.470 -0.001 0.000 0.263 103 S C 1.162 175.828 174.600 0.110 0.000 1.287 103 S CA 0.091 58.325 58.200 0.057 0.000 0.990 103 S CB 1.175 64.384 63.200 0.015 0.000 0.950 103 S HN 0.919 nan 8.310 nan 0.000 0.561 104 A N 1.078 123.981 122.820 0.139 0.000 1.968 104 A HA 0.299 4.619 4.320 -0.001 0.000 0.217 104 A C 2.316 179.847 177.584 -0.088 0.000 1.169 104 A CA 1.319 53.462 52.037 0.176 0.000 0.638 104 A CB -1.546 17.602 19.000 0.248 0.000 0.812 104 A HN 1.249 nan 8.150 nan 0.000 0.446 105 A N -0.054 122.736 122.820 -0.050 0.000 1.855 105 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 105 A C 1.993 179.498 177.584 -0.131 0.000 1.191 105 A CA 2.041 54.026 52.037 -0.086 0.000 0.613 105 A CB -0.484 18.491 19.000 -0.043 0.000 0.829 105 A HN 0.477 nan 8.150 nan 0.000 0.442 106 E N 0.078 120.218 120.200 -0.100 0.000 2.106 106 E HA -0.032 4.318 4.350 -0.001 0.000 0.192 106 E C 1.970 178.471 176.600 -0.165 0.000 0.984 106 E CA 1.492 57.831 56.400 -0.103 0.000 0.806 106 E CB -0.808 28.855 29.700 -0.063 0.000 0.750 106 E HN 0.401 nan 8.360 nan 0.000 0.458 107 G N -0.021 108.641 108.800 -0.230 0.000 2.418 107 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 107 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 107 G C 1.727 176.157 174.900 -0.783 0.000 1.158 107 G CA 0.996 45.851 45.100 -0.408 0.000 0.771 107 G HN 0.268 nan 8.290 nan 0.000 0.545 108 V N 0.339 119.728 119.914 -0.876 0.000 2.515 108 V HA -0.111 4.009 4.120 -0.001 0.000 0.250 108 V C 2.923 178.845 176.094 -0.287 0.000 1.058 108 V CA 1.885 63.822 62.300 -0.605 0.000 1.064 108 V CB -0.357 31.249 31.823 -0.362 0.000 0.675 108 V HN 0.307 nan 8.190 nan 0.000 0.461 109 R N -0.585 119.780 120.500 -0.225 0.000 2.093 109 R HA 0.002 4.342 4.340 -0.001 0.000 0.224 109 R C 2.514 178.755 176.300 -0.099 0.000 1.101 109 R CA 0.926 56.949 56.100 -0.129 0.000 0.979 109 R CB -0.215 30.025 30.300 -0.099 0.000 0.877 109 R HN 0.430 nan 8.270 nan 0.000 0.441 110 R N -0.122 120.316 120.500 -0.103 0.000 2.092 110 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 110 R C 1.988 178.265 176.300 -0.039 0.000 1.119 110 R CA 1.767 57.833 56.100 -0.057 0.000 0.970 110 R CB -0.281 29.995 30.300 -0.040 0.000 0.864 110 R HN 0.274 nan 8.270 nan 0.000 0.440 111 T N -2.264 112.261 114.554 -0.047 0.000 3.215 111 T HA 0.052 4.402 4.350 -0.001 0.000 0.254 111 T C 1.784 176.471 174.700 -0.022 0.000 1.149 111 T CA 0.527 62.620 62.100 -0.010 0.000 1.042 111 T CB 0.235 69.123 68.868 0.033 0.000 0.966 111 T HN 0.274 nan 8.240 nan 0.000 0.534 112 G N 1.464 110.238 108.800 -0.042 0.000 2.485 112 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.221 112 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.221 112 G C 1.474 176.362 174.900 -0.020 0.000 1.115 112 G CA 0.450 45.528 45.100 -0.036 0.000 0.751 112 G HN 0.646 nan 8.290 nan 0.000 0.567 113 G N -0.185 108.607 108.800 -0.013 0.000 2.650 113 G HA2 0.003 3.962 3.960 -0.001 0.000 0.214 113 G HA3 0.003 3.962 3.960 -0.001 0.000 0.214 113 G C 0.740 175.639 174.900 -0.002 0.000 1.136 113 G CA 0.363 45.459 45.100 -0.007 0.000 0.789 113 G HN 0.493 nan 8.290 nan 0.000 0.536 114 N N -0.430 118.271 118.700 0.001 0.000 2.746 114 N HA -0.162 4.578 4.740 -0.001 0.000 0.250 114 N C 0.589 176.104 175.510 0.008 0.000 1.055 114 N CA 0.802 53.855 53.050 0.005 0.000 0.699 114 N CB -1.633 36.854 38.487 0.000 0.000 0.919 114 N HN 0.546 nan 8.380 nan 0.000 0.548 115 T N -0.143 114.418 114.554 0.012 0.000 4.219 115 T HA 0.483 4.833 4.350 -0.001 0.000 0.263 115 T C 1.254 175.966 174.700 0.020 0.000 1.217 115 T CA 0.651 62.761 62.100 0.015 0.000 1.145 115 T CB 0.035 nan 68.868 nan 0.000 1.298 115 T HN 0.355 nan 8.240 nan 0.000 0.999 116 V N 0.996 120.919 119.914 0.014 0.000 0.689 116 V HA -0.309 3.810 4.120 -0.001 0.000 0.092 116 V C 0.824 176.920 176.094 0.004 0.000 0.793 116 V CA 0.648 62.954 62.300 0.011 0.000 3.101 116 V CB -1.324 30.513 31.823 0.023 0.000 0.197 116 V HN 1.168 nan 8.190 nan 0.000 0.105 117 R N -1.783 118.718 120.500 0.002 0.000 3.144 117 R HA -0.173 4.166 4.340 -0.001 0.000 0.255 117 R C -1.927 174.341 176.300 -0.052 0.000 0.949 117 R CA 0.472 56.566 56.100 -0.010 0.000 0.649 117 R CB -2.087 28.228 30.300 0.026 0.000 1.229 117 R HN 0.640 nan 8.270 nan 0.000 0.440 118 P HA -0.225 nan 4.420 nan 0.000 0.216 118 P C 1.333 178.529 177.300 -0.173 0.000 1.167 118 P CA 1.342 64.341 63.100 -0.168 0.000 0.914 118 P CB 0.097 31.614 31.700 -0.304 0.000 0.793 119 L N -2.103 118.993 121.223 -0.210 0.000 2.450 119 L HA -0.109 4.230 4.340 -0.001 0.000 0.224 119 L C 1.701 178.520 176.870 -0.084 0.000 1.149 119 L CA 1.258 55.998 54.840 -0.167 0.000 0.816 119 L CB -0.702 41.254 42.059 -0.173 0.000 0.932 119 L HN 0.014 nan 8.230 nan 0.000 0.449 120 L N -0.176 121.016 121.223 -0.052 0.000 3.034 120 L HA 0.372 4.712 4.340 -0.001 0.000 0.245 120 L C 0.882 177.753 176.870 0.001 0.000 1.295 120 L CA -0.729 54.115 54.840 0.006 0.000 1.068 120 L CB -0.223 41.873 42.059 0.062 0.000 1.426 120 L HN 0.105 nan 8.230 nan 0.000 0.531 121 A N -0.229 122.576 122.820 -0.025 0.000 2.520 121 A HA 0.301 4.621 4.320 -0.001 0.000 0.235 121 A C 1.601 179.180 177.584 -0.007 0.000 1.065 121 A CA 0.673 52.697 52.037 -0.023 0.000 0.764 121 A CB 0.368 19.346 19.000 -0.036 0.000 1.002 121 A HN 0.530 nan 8.150 nan 0.000 0.502 122 G N 2.088 110.884 108.800 -0.007 0.000 2.529 122 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.219 122 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.219 122 G C -1.005 173.893 174.900 -0.003 0.000 1.177 122 G CA 0.981 46.078 45.100 -0.004 0.000 0.773 122 G HN 0.770 nan 8.290 nan 0.000 0.573 123 P HA 0.086 nan 4.420 nan 0.000 0.255 123 P C -0.686 176.614 177.300 -0.001 0.000 1.173 123 P CA 1.160 64.258 63.100 -0.005 0.000 0.780 123 P CB -0.182 31.513 31.700 -0.008 0.000 0.758 124 D N 1.490 121.891 120.400 0.001 0.000 2.697 124 D HA -0.226 4.414 4.640 -0.001 0.000 0.238 124 D C 0.735 177.045 176.300 0.017 0.000 1.152 124 D CA 0.737 54.740 54.000 0.007 0.000 0.666 124 D CB -1.823 38.980 40.800 0.006 0.000 1.037 124 D HN 0.386 nan 8.370 nan 0.000 0.423 125 R N 0.440 120.950 120.500 0.018 0.000 2.083 125 R HA -0.100 4.240 4.340 -0.001 0.000 0.237 125 R C 2.667 179.005 176.300 0.062 0.000 1.137 125 R CA 2.032 58.155 56.100 0.038 0.000 0.951 125 R CB -0.404 29.910 30.300 0.025 0.000 0.851 125 R HN 0.518 nan 8.270 nan 0.000 0.434 126 A N 0.887 123.726 122.820 0.031 0.000 1.917 126 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 126 A C 2.016 179.647 177.584 0.079 0.000 1.182 126 A CA 1.806 53.866 52.037 0.039 0.000 0.633 126 A CB -0.527 18.477 19.000 0.005 0.000 0.819 126 A HN 0.447 nan 8.150 nan 0.000 0.448 127 E N -0.412 119.821 120.200 0.054 0.000 2.051 127 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 127 E C 2.052 178.690 176.600 0.062 0.000 0.991 127 E CA 1.378 57.808 56.400 0.049 0.000 0.799 127 E CB -0.106 29.610 29.700 0.027 0.000 0.748 127 E HN 0.617 nan 8.360 nan 0.000 0.449 128 K N -0.447 119.990 120.400 0.062 0.000 2.074 128 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 128 K C 2.084 178.728 176.600 0.074 0.000 1.048 128 K CA 1.707 58.025 56.287 0.053 0.000 0.926 128 K CB -0.300 32.229 32.500 0.048 0.000 0.713 128 K HN 0.234 nan 8.250 nan 0.000 0.444 129 Y N 1.136 121.438 120.300 0.003 0.000 2.314 129 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 129 Y C 2.002 177.916 175.900 0.024 0.000 1.129 129 Y CA 1.216 59.325 58.100 0.015 0.000 1.201 129 Y CB 0.226 38.694 38.460 0.013 0.000 0.999 129 Y HN -0.061 nan 8.280 nan 0.000 0.541 130 R N -0.622 119.989 120.500 0.184 0.000 2.093 130 R HA -0.031 4.308 4.340 -0.001 0.000 0.224 130 R C 2.478 178.800 176.300 0.038 0.000 1.101 130 R CA 0.900 57.072 56.100 0.120 0.000 0.979 130 R CB -0.447 29.915 30.300 0.104 0.000 0.877 130 R HN 0.348 nan 8.270 nan 0.000 0.441 131 A N 1.431 124.264 122.820 0.020 0.000 1.858 131 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 131 A C 2.081 179.642 177.584 -0.037 0.000 1.190 131 A CA 1.070 53.103 52.037 -0.006 0.000 0.617 131 A CB -0.583 18.413 19.000 -0.007 0.000 0.827 131 A HN 0.207 nan 8.150 nan 0.000 0.443 132 L N -0.512 120.670 121.223 -0.069 0.000 2.013 132 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 132 L C 2.630 179.426 176.870 -0.123 0.000 1.073 132 L CA 2.737 57.506 54.840 -0.118 0.000 0.753 132 L CB -0.424 41.522 42.059 -0.189 0.000 0.890 132 L HN 0.604 nan 8.230 nan 0.000 0.432 133 M N -1.493 118.024 119.600 -0.137 0.000 2.175 133 M HA -0.128 4.352 4.480 -0.001 0.000 0.264 133 M C 2.044 178.343 176.300 -0.002 0.000 1.063 133 M CA 1.885 57.152 55.300 -0.054 0.000 1.119 133 M CB -0.169 32.426 32.600 -0.008 0.000 1.377 133 M HN 0.246 nan 8.290 nan 0.000 0.415 134 A N 1.429 124.242 122.820 -0.010 0.000 1.969 134 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 134 A C 2.088 179.654 177.584 -0.030 0.000 1.169 134 A CA 1.826 53.861 52.037 -0.003 0.000 0.635 134 A CB -0.589 18.411 19.000 0.000 0.000 0.810 134 A HN 0.773 nan 8.150 nan 0.000 0.445 135 K N -1.436 118.932 120.400 -0.055 0.000 2.099 135 K HA 0.059 4.379 4.320 -0.001 0.000 0.203 135 K C 1.799 178.314 176.600 -0.142 0.000 1.047 135 K CA 0.486 56.724 56.287 -0.081 0.000 0.963 135 K CB -0.175 32.280 32.500 -0.074 0.000 0.759 135 K HN 0.134 nan 8.250 nan 0.000 0.451 136 R N 1.172 121.562 120.500 -0.184 0.000 2.119 136 R HA 0.142 4.482 4.340 -0.001 0.000 0.222 136 R C 2.491 178.502 176.300 -0.482 0.000 1.088 136 R CA 1.108 56.959 56.100 -0.415 0.000 0.984 136 R CB -0.794 29.247 30.300 -0.431 0.000 0.884 136 R HN 0.326 nan 8.270 nan 0.000 0.447 137 A N 2.626 125.378 122.820 -0.114 0.000 1.884 137 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 137 A C -0.385 177.173 177.584 -0.043 0.000 1.197 137 A CA 1.624 53.702 52.037 0.069 0.000 0.637 137 A CB -1.613 17.477 19.000 0.151 0.000 0.827 137 A HN 0.205 nan 8.150 nan 0.000 0.450 138 P HA -0.114 nan 4.420 nan 0.000 0.218 138 P C 1.406 178.629 177.300 -0.129 0.000 1.148 138 P CA 0.874 63.935 63.100 -0.066 0.000 0.822 138 P CB -0.112 31.554 31.700 -0.057 0.000 0.784 139 L N -2.714 118.364 121.223 -0.241 0.000 2.023 139 L HA -0.161 4.179 4.340 -0.001 0.000 0.205 139 L C 2.472 179.166 176.870 -0.294 0.000 1.073 139 L CA 1.489 56.164 54.840 -0.274 0.000 0.745 139 L CB -1.268 40.577 42.059 -0.357 0.000 0.900 139 L HN -0.046 nan 8.230 nan 0.000 0.435 140 Y N 0.540 120.635 120.300 -0.342 0.000 2.151 140 Y HA -0.238 4.312 4.550 -0.001 0.000 0.284 140 Y C 2.771 178.342 175.900 -0.549 0.000 1.166 140 Y CA 1.104 58.837 58.100 -0.612 0.000 1.163 140 Y CB -0.760 36.888 38.460 -1.353 0.000 0.974 140 Y HN 0.060 nan 8.280 nan 0.000 0.511 141 R N -0.213 120.133 120.500 -0.256 0.000 2.152 141 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 141 R C 2.327 178.623 176.300 -0.008 0.000 1.117 141 R CA 0.925 57.009 56.100 -0.028 0.000 0.981 141 R CB -0.198 30.148 30.300 0.077 0.000 0.870 141 R HN 0.373 nan 8.270 nan 0.000 0.451 142 R N 0.248 120.720 120.500 -0.046 0.000 2.061 142 R HA -0.099 4.241 4.340 -0.001 0.000 0.230 142 R C 2.355 178.653 176.300 -0.004 0.000 1.140 142 R CA 1.867 57.953 56.100 -0.024 0.000 0.940 142 R CB -0.523 29.750 30.300 -0.044 0.000 0.839 142 R HN 0.213 nan 8.270 nan 0.000 0.429 143 V N -1.064 118.843 119.914 -0.012 0.000 3.141 143 V HA 0.189 4.309 4.120 -0.001 0.000 0.265 143 V C 0.843 176.963 176.094 0.043 0.000 1.126 143 V CA 0.613 62.923 62.300 0.017 0.000 1.141 143 V CB -0.749 31.084 31.823 0.016 0.000 0.743 143 V HN 0.177 nan 8.190 nan 0.000 0.492 144 A N 1.269 124.117 122.820 0.048 0.000 2.401 144 A HA 0.542 4.861 4.320 -0.001 0.000 0.259 144 A C 1.235 178.874 177.584 0.092 0.000 1.103 144 A CA 0.419 52.513 52.037 0.094 0.000 0.789 144 A CB 0.543 19.640 19.000 0.162 0.000 1.035 144 A HN 0.734 nan 8.150 nan 0.000 0.491 145 T N -0.305 114.305 114.554 0.093 0.000 3.001 145 T HA 0.384 4.734 4.350 -0.001 0.000 0.251 145 T C 0.332 175.081 174.700 0.081 0.000 1.040 145 T CA 0.332 62.477 62.100 0.076 0.000 0.985 145 T CB -0.065 68.841 68.868 0.064 0.000 1.011 145 T HN 0.626 nan 8.240 nan 0.000 0.509 146 M N 1.492 121.155 119.600 0.104 0.000 2.238 146 M HA 0.458 4.938 4.480 -0.001 0.000 0.278 146 M C -1.911 174.477 176.300 0.147 0.000 1.040 146 M CA -0.534 54.831 55.300 0.107 0.000 0.969 146 M CB 2.348 35.000 32.600 0.086 0.000 1.694 146 M HN -0.047 nan 8.290 nan 0.000 0.472 147 R N 3.182 123.766 120.500 0.140 0.000 2.294 147 R HA 0.693 5.033 4.340 -0.001 0.000 0.319 147 R C -1.267 175.062 176.300 0.048 0.000 0.984 147 R CA -0.673 55.492 56.100 0.109 0.000 0.861 147 R CB 1.897 32.256 30.300 0.097 0.000 1.104 147 R HN 0.469 nan 8.270 nan 0.000 0.451 148 V N 2.621 122.513 119.914 -0.038 0.000 2.443 148 V HA 0.073 4.193 4.120 -0.001 0.000 0.293 148 V C -0.466 175.509 176.094 -0.197 0.000 1.021 148 V CA -0.911 61.339 62.300 -0.084 0.000 0.848 148 V CB 1.757 33.574 31.823 -0.009 0.000 0.998 148 V HN 0.636 nan 8.190 nan 0.000 0.424 149 D N 3.597 123.868 120.400 -0.215 0.000 2.338 149 D HA 0.111 4.750 4.640 -0.001 0.000 0.255 149 D C 1.257 177.449 176.300 -0.179 0.000 1.237 149 D CA 0.223 54.106 54.000 -0.195 0.000 0.883 149 D CB 1.487 42.194 40.800 -0.155 0.000 1.087 149 D HN 0.738 nan 8.370 nan 0.000 0.485 150 T N 0.582 115.048 114.554 -0.146 0.000 3.163 150 T HA 0.077 4.427 4.350 -0.001 0.000 0.252 150 T C 1.231 175.883 174.700 -0.081 0.000 1.056 150 T CA -0.350 61.686 62.100 -0.107 0.000 0.947 150 T CB -0.043 68.776 68.868 -0.082 0.000 1.016 150 T HN 0.142 nan 8.240 nan 0.000 0.554 151 N N 2.151 120.802 118.700 -0.082 0.000 2.080 151 N HA -0.003 4.737 4.740 -0.001 0.000 0.189 151 N C 2.078 177.557 175.510 -0.053 0.000 1.036 151 N CA 1.179 54.193 53.050 -0.060 0.000 0.846 151 N CB -0.038 38.416 38.487 -0.056 0.000 1.015 151 N HN 0.476 nan 8.380 nan 0.000 0.423 152 R N 0.794 121.260 120.500 -0.057 0.000 2.055 152 R HA 0.161 4.501 4.340 -0.001 0.000 0.221 152 R C 0.470 176.742 176.300 -0.047 0.000 1.154 152 R CA -0.005 56.067 56.100 -0.047 0.000 0.975 152 R CB -0.362 29.911 30.300 -0.045 0.000 0.869 152 R HN 0.179 nan 8.270 nan 0.000 0.437 153 R N 3.265 123.729 120.500 -0.060 0.000 2.474 153 R HA -0.096 4.244 4.340 -0.001 0.000 0.290 153 R C 0.091 176.367 176.300 -0.040 0.000 0.918 153 R CA 0.212 56.279 56.100 -0.055 0.000 1.130 153 R CB -0.290 29.959 30.300 -0.084 0.000 0.881 153 R HN 0.404 nan 8.270 nan 0.000 0.416 154 N N 3.862 122.546 118.700 -0.027 0.000 2.354 154 N HA 0.067 4.807 4.740 -0.001 0.000 0.246 154 N C -2.112 173.390 175.510 -0.014 0.000 1.285 154 N CA -1.165 51.874 53.050 -0.018 0.000 0.925 154 N CB 0.236 38.716 38.487 -0.012 0.000 1.174 154 N HN 0.091 nan 8.380 nan 0.000 0.478 155 P HA -0.114 nan 4.420 nan 0.000 0.214 155 P C 1.446 178.750 177.300 0.006 0.000 1.163 155 P CA 1.966 65.065 63.100 -0.002 0.000 0.889 155 P CB -0.313 31.388 31.700 0.001 0.000 0.790 156 G N 0.088 108.892 108.800 0.007 0.000 2.513 156 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.219 156 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.219 156 G C 1.674 176.586 174.900 0.020 0.000 1.160 156 G CA 1.233 46.340 45.100 0.013 0.000 0.767 156 G HN 0.378 nan 8.290 nan 0.000 0.571 157 A N -0.257 122.571 122.820 0.014 0.000 1.969 157 A HA 0.182 4.502 4.320 -0.001 0.000 0.218 157 A C 2.597 180.206 177.584 0.041 0.000 1.169 157 A CA 1.686 53.736 52.037 0.023 0.000 0.635 157 A CB -0.386 18.616 19.000 0.003 0.000 0.810 157 A HN 0.272 nan 8.150 nan 0.000 0.445 158 V N -0.612 119.312 119.914 0.016 0.000 2.307 158 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 158 V C 2.551 178.697 176.094 0.087 0.000 1.045 158 V CA 1.853 64.167 62.300 0.024 0.000 1.024 158 V CB -0.791 31.026 31.823 -0.009 0.000 0.651 158 V HN 0.349 nan 8.190 nan 0.000 0.449 159 V N 0.006 119.953 119.914 0.055 0.000 2.255 159 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 159 V C 2.635 178.765 176.094 0.060 0.000 1.051 159 V CA 2.332 64.663 62.300 0.052 0.000 1.018 159 V CB -0.734 31.109 31.823 0.033 0.000 0.641 159 V HN 0.476 nan 8.190 nan 0.000 0.445 160 R N -1.131 119.405 120.500 0.060 0.000 2.120 160 R HA -0.199 4.141 4.340 -0.001 0.000 0.234 160 R C 2.268 178.608 176.300 0.067 0.000 1.123 160 R CA 1.730 57.860 56.100 0.051 0.000 0.975 160 R CB -0.474 29.852 30.300 0.044 0.000 0.866 160 R HN 0.700 nan 8.270 nan 0.000 0.446 161 H N 0.683 119.753 119.070 0.000 0.000 2.357 161 H HA -0.018 4.537 4.556 -0.001 0.000 0.301 161 H C 1.828 177.159 175.328 0.004 0.000 1.082 161 H CA 1.726 57.774 56.048 0.000 0.000 1.342 161 H CB 0.030 29.789 29.762 -0.004 0.000 1.389 161 H HN 0.075 nan 8.280 nan 0.000 0.511 162 I N -0.215 120.395 120.570 0.066 0.000 2.233 162 I HA -0.227 3.943 4.170 -0.001 0.000 0.243 162 I C 2.191 178.295 176.117 -0.023 0.000 1.093 162 I CA 0.786 62.097 61.300 0.018 0.000 1.380 162 I CB -0.247 37.792 38.000 0.065 0.000 1.067 162 I HN 0.253 nan 8.210 nan 0.000 0.413 163 L N 0.071 121.291 121.223 -0.005 0.000 1.971 163 L HA -0.284 4.056 4.340 -0.001 0.000 0.215 163 L C 2.753 179.603 176.870 -0.033 0.000 1.072 163 L CA 1.835 56.669 54.840 -0.010 0.000 0.758 163 L CB -0.757 41.303 42.059 0.001 0.000 0.889 163 L HN 0.251 nan 8.230 nan 0.000 0.433 164 S N -0.593 115.077 115.700 -0.050 0.000 2.441 164 S HA -0.198 4.272 4.470 -0.001 0.000 0.242 164 S C 1.918 176.464 174.600 -0.091 0.000 1.018 164 S CA 1.488 59.648 58.200 -0.068 0.000 0.988 164 S CB -0.153 62.998 63.200 -0.082 0.000 0.778 164 S HN 0.355 nan 8.310 nan 0.000 0.498 165 R N -0.687 119.745 120.500 -0.113 0.000 2.404 165 R HA 0.400 4.740 4.340 -0.001 0.000 0.237 165 R C 0.401 176.671 176.300 -0.050 0.000 0.907 165 R CA -0.274 55.765 56.100 -0.102 0.000 1.063 165 R CB 0.251 30.449 30.300 -0.170 0.000 1.134 165 R HN 0.335 nan 8.270 nan 0.000 0.529 166 L N 0.000 121.204 121.223 -0.032 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 166 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 166 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502