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 1wpb_1_A DATA FIRST_RESID 3 DATA SEQUENCE QESTMEMTNA QRLILSNQYK MMTMLDPANA ERYRRLQTII ERGYGLQMRE DATA SEQUENCE LDREFGELKE ETCRTIIDIM EMYHALHVSW SNLQDQQSID ERRVTFLGFD DATA SEQUENCE AATEARYLGY VRFMVNVEGR YTHFDAGTHG FNAQTPMWEK YQRMLNVWHA DATA SEQUENCE CPRQYHLSAN EINQIINA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.989 176.000 -0.019 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 3 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 4 E N 1.645 121.829 120.200 -0.028 0.000 2.585 4 E HA 0.040 4.390 4.350 0.000 0.000 0.252 4 E C -0.188 176.398 176.600 -0.024 0.000 0.981 4 E CA 0.264 56.650 56.400 -0.024 0.000 0.943 4 E CB 0.721 30.403 29.700 -0.029 0.000 0.923 4 E HN 0.397 nan 8.360 nan 0.000 0.486 5 S N 2.756 118.452 115.700 -0.006 0.000 2.579 5 S HA -0.037 4.433 4.470 0.000 0.000 0.275 5 S C 1.496 176.098 174.600 0.004 0.000 1.345 5 S CA 0.175 58.380 58.200 0.008 0.000 1.031 5 S CB 1.024 64.235 63.200 0.018 0.000 0.892 5 S HN 0.699 nan 8.310 nan 0.000 0.529 6 T N 2.792 117.358 114.554 0.020 0.000 2.881 6 T HA -0.129 4.221 4.350 0.000 0.000 0.270 6 T C 1.778 176.494 174.700 0.026 0.000 1.068 6 T CA 1.449 63.563 62.100 0.023 0.000 1.131 6 T CB -0.409 68.496 68.868 0.062 0.000 0.871 6 T HN 0.669 nan 8.240 nan 0.000 0.479 7 M N 0.793 120.411 119.600 0.030 0.000 2.374 7 M HA 0.038 4.518 4.480 0.000 0.000 0.264 7 M C 2.085 178.396 176.300 0.018 0.000 1.067 7 M CA 1.359 56.677 55.300 0.029 0.000 1.103 7 M CB -0.345 32.273 32.600 0.031 0.000 1.402 7 M HN 0.304 nan 8.290 nan 0.000 0.444 8 E N 0.811 121.017 120.200 0.010 0.000 2.489 8 E HA 0.039 4.389 4.350 0.000 0.000 0.193 8 E C 0.477 177.076 176.600 -0.002 0.000 1.057 8 E CA -0.250 56.152 56.400 0.003 0.000 0.866 8 E CB -0.006 29.693 29.700 -0.002 0.000 0.916 8 E HN 0.517 nan 8.360 nan 0.000 0.500 9 M N 0.302 119.902 119.600 -0.001 0.000 2.232 9 M HA 0.131 4.611 4.480 0.000 0.000 0.321 9 M C 0.560 176.857 176.300 -0.005 0.000 1.101 9 M CA -0.126 55.169 55.300 -0.008 0.000 1.181 9 M CB 0.371 32.968 32.600 -0.006 0.000 1.432 9 M HN -0.217 nan 8.290 nan 0.000 0.457 10 T N -0.795 113.754 114.554 -0.010 0.000 2.849 10 T HA 0.265 4.615 4.350 0.000 0.000 0.284 10 T C 0.825 175.521 174.700 -0.006 0.000 1.004 10 T CA -0.626 61.469 62.100 -0.008 0.000 1.021 10 T CB 0.613 69.474 68.868 -0.011 0.000 1.013 10 T HN 0.754 nan 8.240 nan 0.000 0.527 11 N N 0.814 119.511 118.700 -0.005 0.000 2.149 11 N HA -0.079 4.661 4.740 0.000 0.000 0.188 11 N C 2.213 177.719 175.510 -0.007 0.000 1.019 11 N CA 1.578 54.625 53.050 -0.005 0.000 0.857 11 N CB -1.083 37.401 38.487 -0.005 0.000 0.997 11 N HN 0.831 nan 8.380 nan 0.000 0.426 12 A N 1.003 123.817 122.820 -0.010 0.000 1.908 12 A HA -0.209 4.111 4.320 0.000 0.000 0.218 12 A C 2.130 179.705 177.584 -0.016 0.000 1.181 12 A CA 1.517 53.546 52.037 -0.013 0.000 0.627 12 A CB -0.629 18.361 19.000 -0.015 0.000 0.818 12 A HN 0.383 nan 8.150 nan 0.000 0.445 13 Q N -0.993 118.797 119.800 -0.016 0.000 2.167 13 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 13 Q C 2.338 178.332 176.000 -0.009 0.000 0.970 13 Q CA 0.961 56.752 55.803 -0.019 0.000 0.855 13 Q CB -0.131 28.594 28.738 -0.023 0.000 0.911 13 Q HN 0.530 nan 8.270 nan 0.000 0.438 14 R N 0.321 120.821 120.500 -0.000 0.000 2.081 14 R HA -0.139 4.201 4.340 0.000 0.000 0.235 14 R C 2.264 178.571 176.300 0.012 0.000 1.131 14 R CA 0.914 57.022 56.100 0.012 0.000 0.960 14 R CB -0.626 29.679 30.300 0.007 0.000 0.856 14 R HN 0.222 nan 8.270 nan 0.000 0.436 15 L N 1.353 122.576 121.223 -0.001 0.000 2.017 15 L HA -0.106 4.234 4.340 0.000 0.000 0.208 15 L C 2.197 179.057 176.870 -0.015 0.000 1.073 15 L CA 1.480 56.317 54.840 -0.005 0.000 0.745 15 L CB -0.485 41.568 42.059 -0.009 0.000 0.894 15 L HN 0.065 nan 8.230 nan 0.000 0.432 16 I N -1.097 119.457 120.570 -0.026 0.000 2.151 16 I HA -0.373 3.797 4.170 0.000 0.000 0.243 16 I C 2.417 178.489 176.117 -0.075 0.000 1.080 16 I CA 1.590 62.861 61.300 -0.049 0.000 1.339 16 I CB -0.386 37.584 38.000 -0.050 0.000 1.039 16 I HN 0.262 nan 8.210 nan 0.000 0.409 17 L N -0.364 120.825 121.223 -0.057 0.000 2.027 17 L HA -0.222 4.118 4.340 0.000 0.000 0.206 17 L C 2.773 179.609 176.870 -0.057 0.000 1.074 17 L CA 1.489 56.274 54.840 -0.092 0.000 0.745 17 L CB -0.544 41.537 42.059 0.037 0.000 0.898 17 L HN 0.255 nan 8.230 nan 0.000 0.433 18 S N 0.176 115.913 115.700 0.062 0.000 2.359 18 S HA -0.209 4.261 4.470 0.000 0.000 0.224 18 S C 1.865 176.492 174.600 0.045 0.000 1.035 18 S CA 1.809 60.078 58.200 0.116 0.000 1.018 18 S CB -0.259 62.981 63.200 0.067 0.000 0.876 18 S HN 0.440 nan 8.310 nan 0.000 0.448 19 N N 1.286 119.975 118.700 -0.018 0.000 2.149 19 N HA -0.092 4.648 4.740 0.000 0.000 0.188 19 N C 1.919 177.372 175.510 -0.096 0.000 1.019 19 N CA 1.279 54.304 53.050 -0.043 0.000 0.857 19 N CB -0.607 37.853 38.487 -0.046 0.000 0.997 19 N HN 0.632 nan 8.380 nan 0.000 0.426 20 Q N -0.454 119.232 119.800 -0.189 0.000 2.084 20 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 20 Q C 1.609 177.402 176.000 -0.346 0.000 0.978 20 Q CA 1.290 56.908 55.803 -0.308 0.000 0.844 20 Q CB -0.248 28.220 28.738 -0.450 0.000 0.898 20 Q HN 0.471 nan 8.270 nan 0.000 0.426 21 Y N 0.944 121.195 120.300 -0.082 0.000 2.274 21 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 21 Y C 2.080 177.934 175.900 -0.078 0.000 1.145 21 Y CA 0.951 58.998 58.100 -0.089 0.000 1.203 21 Y CB -0.117 38.355 38.460 0.018 0.000 0.984 21 Y HN 0.012 nan 8.280 nan 0.000 0.533 22 K N -0.499 119.945 120.400 0.074 0.000 2.057 22 K HA -0.153 4.167 4.320 0.000 0.000 0.206 22 K C 2.072 178.664 176.600 -0.014 0.000 1.050 22 K CA 1.613 57.924 56.287 0.040 0.000 0.935 22 K CB -0.265 32.251 32.500 0.027 0.000 0.715 22 K HN 0.307 nan 8.250 nan 0.000 0.439 23 M N 0.086 119.647 119.600 -0.066 0.000 2.175 23 M HA -0.113 4.367 4.480 0.000 0.000 0.264 23 M C 2.190 178.413 176.300 -0.128 0.000 1.063 23 M CA 1.557 56.806 55.300 -0.085 0.000 1.119 23 M CB -0.182 32.358 32.600 -0.099 0.000 1.377 23 M HN 0.171 nan 8.290 nan 0.000 0.415 24 M N -0.930 118.522 119.600 -0.247 0.000 2.254 24 M HA -0.123 4.357 4.480 0.000 0.000 0.265 24 M C 1.990 178.130 176.300 -0.267 0.000 1.066 24 M CA 1.407 56.441 55.300 -0.444 0.000 1.123 24 M CB -0.507 31.506 32.600 -0.978 0.000 1.388 24 M HN 0.190 nan 8.290 nan 0.000 0.425 25 T N 0.705 115.222 114.554 -0.062 0.000 2.788 25 T HA -0.109 4.241 4.350 0.000 0.000 0.268 25 T C 1.733 176.492 174.700 0.099 0.000 1.044 25 T CA 1.288 63.499 62.100 0.185 0.000 1.139 25 T CB -0.163 68.818 68.868 0.189 0.000 0.867 25 T HN 0.376 nan 8.240 nan 0.000 0.454 26 M N 0.260 119.881 119.600 0.035 0.000 2.132 26 M HA 0.055 4.535 4.480 0.000 0.000 0.263 26 M C 2.022 178.338 176.300 0.026 0.000 1.065 26 M CA 1.502 56.817 55.300 0.026 0.000 1.122 26 M CB -0.414 32.189 32.600 0.004 0.000 1.365 26 M HN 0.171 nan 8.290 nan 0.000 0.411 27 L N -1.027 120.203 121.223 0.011 0.000 2.270 27 L HA -0.030 4.310 4.340 0.000 0.000 0.210 27 L C 0.534 177.437 176.870 0.055 0.000 1.104 27 L CA 0.489 55.339 54.840 0.017 0.000 0.804 27 L CB 0.023 42.074 42.059 -0.013 0.000 0.937 27 L HN 0.177 nan 8.230 nan 0.000 0.450 28 D N -0.843 119.622 120.400 0.108 0.000 2.772 28 D HA 0.130 4.770 4.640 0.000 0.000 0.326 28 D C -1.759 174.671 176.300 0.216 0.000 1.207 28 D CA -1.726 52.381 54.000 0.179 0.000 0.777 28 D CB 0.708 41.673 40.800 0.276 0.000 1.169 28 D HN -0.123 nan 8.370 nan 0.000 0.506 29 P HA -0.132 nan 4.420 nan 0.000 0.219 29 P C 1.331 178.673 177.300 0.070 0.000 1.146 29 P CA 0.730 63.893 63.100 0.106 0.000 0.808 29 P CB 0.246 31.986 31.700 0.067 0.000 0.779 30 A N 0.488 123.341 122.820 0.055 0.000 1.978 30 A HA -0.169 4.151 4.320 0.000 0.000 0.220 30 A C 1.881 179.447 177.584 -0.031 0.000 1.170 30 A CA 1.482 53.529 52.037 0.015 0.000 0.636 30 A CB -1.052 17.958 19.000 0.017 0.000 0.810 30 A HN 0.188 nan 8.150 nan 0.000 0.448 31 N N -0.378 118.288 118.700 -0.057 0.000 2.279 31 N HA 0.300 5.040 4.740 0.000 0.000 0.226 31 N C 1.251 176.515 175.510 -0.410 0.000 1.126 31 N CA 0.689 53.562 53.050 -0.296 0.000 0.846 31 N CB 0.385 38.584 38.487 -0.480 0.000 1.050 31 N HN 0.446 nan 8.380 nan 0.000 0.502 32 A N 0.990 123.757 122.820 -0.090 0.000 1.978 32 A HA -0.204 4.116 4.320 0.000 0.000 0.220 32 A C 2.126 179.680 177.584 -0.050 0.000 1.170 32 A CA 1.353 53.408 52.037 0.030 0.000 0.636 32 A CB -0.282 18.758 19.000 0.066 0.000 0.810 32 A HN 0.426 nan 8.150 nan 0.000 0.448 33 E N -0.305 119.831 120.200 -0.105 0.000 2.077 33 E HA -0.209 4.141 4.350 0.000 0.000 0.193 33 E C 2.244 178.765 176.600 -0.133 0.000 0.989 33 E CA 1.072 57.417 56.400 -0.091 0.000 0.800 33 E CB -0.126 29.526 29.700 -0.080 0.000 0.746 33 E HN 0.608 nan 8.360 nan 0.000 0.452 34 R N -0.814 119.536 120.500 -0.250 0.000 2.073 34 R HA -0.150 4.190 4.340 0.000 0.000 0.234 34 R C 2.280 178.463 176.300 -0.196 0.000 1.134 34 R CA 1.766 57.703 56.100 -0.271 0.000 0.952 34 R CB -0.288 29.766 30.300 -0.411 0.000 0.850 34 R HN 0.317 nan 8.270 nan 0.000 0.433 35 Y N -0.163 120.117 120.300 -0.034 0.000 2.263 35 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 35 Y C 2.364 178.194 175.900 -0.116 0.000 1.130 35 Y CA 0.829 58.904 58.100 -0.041 0.000 1.179 35 Y CB -0.467 38.068 38.460 0.124 0.000 0.998 35 Y HN -0.069 nan 8.280 nan 0.000 0.532 36 R N 1.270 121.812 120.500 0.070 0.000 2.115 36 R HA -0.080 4.260 4.340 0.000 0.000 0.226 36 R C 2.340 178.613 176.300 -0.045 0.000 1.100 36 R CA 1.300 57.413 56.100 0.022 0.000 0.980 36 R CB -0.398 29.919 30.300 0.029 0.000 0.875 36 R HN 0.324 nan 8.270 nan 0.000 0.445 37 R N -0.020 120.439 120.500 -0.069 0.000 2.073 37 R HA -0.079 4.261 4.340 0.000 0.000 0.234 37 R C 1.968 178.192 176.300 -0.127 0.000 1.134 37 R CA 1.701 57.757 56.100 -0.073 0.000 0.952 37 R CB -0.393 29.869 30.300 -0.063 0.000 0.850 37 R HN 0.304 nan 8.270 nan 0.000 0.433 38 L N 0.726 121.798 121.223 -0.252 0.000 2.046 38 L HA -0.175 4.165 4.340 0.000 0.000 0.208 38 L C 2.930 179.564 176.870 -0.393 0.000 1.077 38 L CA 1.558 56.137 54.840 -0.436 0.000 0.747 38 L CB -0.523 40.970 42.059 -0.943 0.000 0.896 38 L HN 0.403 nan 8.230 nan 0.000 0.432 39 Q N -0.346 119.261 119.800 -0.321 0.000 2.061 39 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 39 Q C 2.074 178.032 176.000 -0.070 0.000 0.984 39 Q CA 2.439 58.204 55.803 -0.063 0.000 0.846 39 Q CB -0.047 28.712 28.738 0.035 0.000 0.902 39 Q HN 0.472 nan 8.270 nan 0.000 0.421 40 T N 1.134 115.630 114.554 -0.097 0.000 2.684 40 T HA -0.160 4.190 4.350 0.000 0.000 0.267 40 T C 1.798 176.350 174.700 -0.247 0.000 1.036 40 T CA 1.491 63.504 62.100 -0.146 0.000 1.148 40 T CB -0.236 68.576 68.868 -0.092 0.000 0.863 40 T HN 0.275 nan 8.240 nan 0.000 0.436 41 I N 0.562 121.038 120.570 -0.156 0.000 2.226 41 I HA -0.148 4.022 4.170 0.000 0.000 0.245 41 I C 2.143 178.186 176.117 -0.123 0.000 1.100 41 I CA 0.941 62.171 61.300 -0.117 0.000 1.374 41 I CB -0.275 37.731 38.000 0.009 0.000 1.057 41 I HN 0.199 nan 8.210 nan 0.000 0.413 42 I N 0.444 120.973 120.570 -0.069 0.000 2.233 42 I HA -0.190 3.980 4.170 0.000 0.000 0.243 42 I C 2.443 178.529 176.117 -0.052 0.000 1.093 42 I CA 1.553 62.846 61.300 -0.011 0.000 1.380 42 I CB -1.242 36.806 38.000 0.079 0.000 1.067 42 I HN 0.300 nan 8.210 nan 0.000 0.413 43 E N 0.675 120.827 120.200 -0.081 0.000 2.077 43 E HA -0.180 4.170 4.350 0.000 0.000 0.193 43 E C 2.194 178.709 176.600 -0.143 0.000 0.989 43 E CA 1.005 57.352 56.400 -0.088 0.000 0.800 43 E CB -0.086 29.567 29.700 -0.077 0.000 0.746 43 E HN 0.449 nan 8.360 nan 0.000 0.452 44 R N -0.250 120.077 120.500 -0.288 0.000 2.275 44 R HA 0.054 4.394 4.340 0.000 0.000 0.199 44 R C 0.946 177.107 176.300 -0.232 0.000 0.989 44 R CA 0.503 56.373 56.100 -0.383 0.000 1.016 44 R CB 0.208 29.968 30.300 -0.900 0.000 0.918 44 R HN 0.186 nan 8.270 nan 0.000 0.473 45 G N 1.777 110.485 108.800 -0.154 0.000 2.350 45 G HA2 -0.272 3.688 3.960 0.000 0.000 0.298 45 G HA3 -0.272 3.688 3.960 0.000 0.000 0.298 45 G C -0.593 174.380 174.900 0.122 0.000 1.037 45 G CA -0.152 44.941 45.100 -0.011 0.000 1.074 45 G HN 0.251 nan 8.290 nan 0.000 0.511 46 Y N 0.529 120.834 120.300 0.009 0.000 2.674 46 Y HA 0.343 4.893 4.550 0.000 0.000 0.354 46 Y C 1.880 177.785 175.900 0.008 0.000 1.089 46 Y CA -0.419 57.684 58.100 0.005 0.000 1.444 46 Y CB 0.427 38.887 38.460 0.000 0.000 1.187 46 Y HN 0.186 nan 8.280 nan 0.000 0.523 47 G N 3.014 111.909 108.800 0.159 0.000 2.422 47 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 47 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 47 G C 1.615 176.553 174.900 0.063 0.000 1.146 47 G CA 0.584 45.737 45.100 0.088 0.000 0.769 47 G HN 0.604 nan 8.290 nan 0.000 0.547 48 L N 0.403 121.651 121.223 0.042 0.000 1.994 48 L HA -0.026 4.314 4.340 0.000 0.000 0.208 48 L C 2.797 179.689 176.870 0.037 0.000 1.071 48 L CA 2.120 56.972 54.840 0.020 0.000 0.745 48 L CB -0.787 41.262 42.059 -0.016 0.000 0.892 48 L HN 0.180 nan 8.230 nan 0.000 0.431 49 Q N -1.024 118.811 119.800 0.059 0.000 2.124 49 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 49 Q C 2.164 178.209 176.000 0.074 0.000 0.977 49 Q CA 2.123 57.967 55.803 0.068 0.000 0.850 49 Q CB -0.355 28.444 28.738 0.102 0.000 0.901 49 Q HN 0.537 nan 8.270 nan 0.000 0.429 50 M N -0.474 119.178 119.600 0.087 0.000 2.159 50 M HA -0.187 4.293 4.480 0.000 0.000 0.263 50 M C 2.212 178.558 176.300 0.076 0.000 1.063 50 M CA 1.522 56.872 55.300 0.083 0.000 1.110 50 M CB -0.273 32.374 32.600 0.078 0.000 1.374 50 M HN 0.142 nan 8.290 nan 0.000 0.411 51 R N 1.083 121.619 120.500 0.060 0.000 2.083 51 R HA -0.182 4.158 4.340 0.000 0.000 0.237 51 R C 1.711 178.041 176.300 0.050 0.000 1.137 51 R CA 1.941 58.071 56.100 0.050 0.000 0.951 51 R CB -0.202 30.118 30.300 0.033 0.000 0.851 51 R HN 0.421 nan 8.270 nan 0.000 0.434 52 E N 0.507 120.731 120.200 0.041 0.000 2.153 52 E HA -0.188 4.162 4.350 0.000 0.000 0.194 52 E C 2.085 178.710 176.600 0.042 0.000 0.988 52 E CA 1.275 57.693 56.400 0.029 0.000 0.811 52 E CB -0.089 29.622 29.700 0.019 0.000 0.746 52 E HN 0.400 nan 8.360 nan 0.000 0.466 53 L N 1.181 122.451 121.223 0.078 0.000 2.046 53 L HA -0.217 4.123 4.340 0.000 0.000 0.208 53 L C 1.943 178.936 176.870 0.204 0.000 1.077 53 L CA 0.963 55.882 54.840 0.133 0.000 0.747 53 L CB -0.383 41.785 42.059 0.181 0.000 0.896 53 L HN 0.087 nan 8.230 nan 0.000 0.432 54 D N -0.036 120.476 120.400 0.185 0.000 2.158 54 D HA -0.174 4.466 4.640 0.000 0.000 0.197 54 D C 2.220 178.622 176.300 0.170 0.000 0.995 54 D CA 1.036 55.165 54.000 0.215 0.000 0.846 54 D CB -0.190 40.679 40.800 0.115 0.000 0.941 54 D HN 0.178 nan 8.370 nan 0.000 0.456 55 R N 0.793 121.334 120.500 0.069 0.000 2.276 55 R HA 0.019 4.359 4.340 0.000 0.000 0.203 55 R C 1.690 177.953 176.300 -0.061 0.000 1.017 55 R CA 0.205 56.312 56.100 0.011 0.000 1.010 55 R CB -0.250 30.048 30.300 -0.004 0.000 0.900 55 R HN 0.469 nan 8.270 nan 0.000 0.469 56 E N -0.396 119.712 120.200 -0.154 0.000 2.418 56 E HA -0.033 4.317 4.350 0.000 0.000 0.197 56 E C -0.487 175.732 176.600 -0.635 0.000 1.026 56 E CA 0.469 56.619 56.400 -0.416 0.000 0.862 56 E CB 0.091 29.438 29.700 -0.589 0.000 0.799 56 E HN 0.068 nan 8.360 nan 0.000 0.518 57 F N 0.497 120.446 119.950 -0.002 0.000 2.426 57 F HA 0.436 4.963 4.527 -0.000 0.000 0.348 57 F C 0.849 176.636 175.800 -0.021 0.000 1.124 57 F CA -0.814 57.181 58.000 -0.009 0.000 1.008 57 F CB 1.730 40.728 39.000 -0.004 0.000 1.139 57 F HN -0.226 nan 8.300 nan 0.000 0.452 58 G N 1.509 110.372 108.800 0.105 0.000 2.705 58 G HA2 0.608 4.568 3.960 0.000 0.000 0.299 58 G HA3 0.608 4.568 3.960 0.000 0.000 0.299 58 G C -1.513 173.406 174.900 0.031 0.000 1.315 58 G CA -0.439 44.682 45.100 0.035 0.000 1.045 58 G HN 0.485 nan 8.290 nan 0.000 0.517 59 E N -0.785 119.406 120.200 -0.015 0.000 2.304 59 E HA 0.400 4.750 4.350 0.000 0.000 0.277 59 E C -2.269 174.291 176.600 -0.067 0.000 0.898 59 E CA -0.725 55.656 56.400 -0.032 0.000 0.764 59 E CB 2.340 32.025 29.700 -0.024 0.000 1.216 59 E HN 0.291 nan 8.360 nan 0.000 0.419 60 L N 4.338 125.506 121.223 -0.092 0.000 2.415 60 L HA 0.429 4.769 4.340 0.000 0.000 0.268 60 L C -0.539 176.249 176.870 -0.135 0.000 0.984 60 L CA -0.382 54.379 54.840 -0.133 0.000 0.853 60 L CB 1.092 43.026 42.059 -0.208 0.000 1.215 60 L HN 0.482 nan 8.230 nan 0.000 0.419 61 K N 2.608 122.951 120.400 -0.095 0.000 2.469 61 K HA -0.040 4.280 4.320 0.000 0.000 0.274 61 K C 1.020 177.571 176.600 -0.082 0.000 0.983 61 K CA 0.446 56.692 56.287 -0.069 0.000 0.974 61 K CB 0.705 33.182 32.500 -0.038 0.000 0.913 61 K HN 0.707 nan 8.250 nan 0.000 0.493 62 E N 2.125 122.294 120.200 -0.052 0.000 2.097 62 E HA -0.291 4.059 4.350 0.000 0.000 0.196 62 E C 1.030 177.618 176.600 -0.020 0.000 1.000 62 E CA 1.463 57.840 56.400 -0.038 0.000 0.804 62 E CB 0.255 29.949 29.700 -0.009 0.000 0.740 62 E HN 0.445 nan 8.360 nan 0.000 0.454 63 E N -0.176 120.024 120.200 0.000 0.000 2.150 63 E HA -0.110 4.240 4.350 0.000 0.000 0.193 63 E C 2.157 178.791 176.600 0.057 0.000 0.985 63 E CA 1.396 57.817 56.400 0.035 0.000 0.814 63 E CB -0.341 29.386 29.700 0.046 0.000 0.752 63 E HN 0.338 nan 8.360 nan 0.000 0.466 64 T N 0.830 115.397 114.554 0.022 0.000 2.737 64 T HA -0.147 4.203 4.350 0.000 0.000 0.265 64 T C 2.205 176.885 174.700 -0.034 0.000 1.038 64 T CA 1.297 63.412 62.100 0.026 0.000 1.144 64 T CB -0.593 68.225 68.868 -0.084 0.000 0.866 64 T HN 0.226 nan 8.240 nan 0.000 0.434 65 C N 1.530 120.717 119.300 -0.189 0.000 2.385 65 C HA -0.115 4.345 4.460 0.000 0.000 0.275 65 C C 2.929 177.961 174.990 0.070 0.000 1.207 65 C CA 0.754 59.590 59.018 -0.304 0.000 1.760 65 C CB -1.050 26.474 27.740 -0.360 0.000 2.051 65 C HN 0.540 nan 8.230 nan 0.000 0.467 66 R N -0.087 120.460 120.500 0.078 0.000 2.092 66 R HA -0.102 4.238 4.340 0.000 0.000 0.231 66 R C 2.204 178.592 176.300 0.147 0.000 1.119 66 R CA 1.792 57.970 56.100 0.129 0.000 0.970 66 R CB -0.772 29.585 30.300 0.095 0.000 0.864 66 R HN 0.549 nan 8.270 nan 0.000 0.440 67 T N 1.571 116.210 114.554 0.142 0.000 2.684 67 T HA -0.112 4.238 4.350 0.000 0.000 0.267 67 T C 1.915 176.702 174.700 0.145 0.000 1.036 67 T CA 1.236 63.419 62.100 0.139 0.000 1.148 67 T CB -0.159 68.802 68.868 0.155 0.000 0.863 67 T HN 0.147 nan 8.240 nan 0.000 0.436 68 I N 0.498 121.197 120.570 0.216 0.000 2.226 68 I HA -0.146 4.024 4.170 0.000 0.000 0.245 68 I C 2.255 178.465 176.117 0.155 0.000 1.100 68 I CA 1.324 62.790 61.300 0.278 0.000 1.374 68 I CB -0.390 37.835 38.000 0.374 0.000 1.057 68 I HN 0.225 nan 8.210 nan 0.000 0.413 69 I N 0.483 121.173 120.570 0.199 0.000 2.226 69 I HA -0.313 3.857 4.170 0.000 0.000 0.245 69 I C 2.224 178.398 176.117 0.095 0.000 1.100 69 I CA 1.453 62.852 61.300 0.165 0.000 1.374 69 I CB -0.420 37.721 38.000 0.234 0.000 1.057 69 I HN 0.254 nan 8.210 nan 0.000 0.413 70 D N 1.211 121.690 120.400 0.131 0.000 2.117 70 D HA -0.165 4.475 4.640 0.000 0.000 0.197 70 D C 2.141 178.449 176.300 0.013 0.000 0.987 70 D CA 1.370 55.479 54.000 0.181 0.000 0.829 70 D CB -0.053 40.903 40.800 0.261 0.000 0.961 70 D HN 0.279 nan 8.370 nan 0.000 0.460 71 I N -0.145 120.361 120.570 -0.106 0.000 2.179 71 I HA -0.291 3.879 4.170 0.000 0.000 0.242 71 I C 2.536 178.391 176.117 -0.437 0.000 1.088 71 I CA 0.896 62.019 61.300 -0.296 0.000 1.357 71 I CB -0.227 37.568 38.000 -0.342 0.000 1.051 71 I HN 0.075 nan 8.210 nan 0.000 0.409 72 M N -0.215 119.029 119.600 -0.593 0.000 2.117 72 M HA -0.235 4.245 4.480 0.000 0.000 0.262 72 M C 2.284 178.283 176.300 -0.502 0.000 1.065 72 M CA 1.694 56.511 55.300 -0.806 0.000 1.114 72 M CB -0.486 31.391 32.600 -1.205 0.000 1.361 72 M HN 0.118 nan 8.290 nan 0.000 0.408 73 E N 0.881 120.917 120.200 -0.274 0.000 2.110 73 E HA -0.202 4.148 4.350 0.000 0.000 0.193 73 E C 1.891 178.394 176.600 -0.162 0.000 0.988 73 E CA 1.422 57.865 56.400 0.072 0.000 0.804 73 E CB -0.281 29.627 29.700 0.346 0.000 0.745 73 E HN 0.429 nan 8.360 nan 0.000 0.458 74 M N -0.969 118.230 119.600 -0.667 0.000 2.080 74 M HA -0.239 4.241 4.480 0.000 0.000 0.260 74 M C 1.528 177.258 176.300 -0.949 0.000 1.068 74 M CA 1.737 56.124 55.300 -1.522 0.000 1.109 74 M CB -0.224 31.518 32.600 -1.431 0.000 1.342 74 M HN 0.214 nan 8.290 nan 0.000 0.405 75 Y N -0.884 119.097 120.300 -0.531 0.000 2.314 75 Y HA -0.238 4.312 4.550 0.000 0.000 0.293 75 Y C 2.446 178.189 175.900 -0.262 0.000 1.129 75 Y CA 1.958 59.832 58.100 -0.376 0.000 1.201 75 Y CB -0.811 37.449 38.460 -0.334 0.000 0.999 75 Y HN 0.494 nan 8.280 nan 0.000 0.541 76 H N -0.061 118.977 119.070 -0.053 0.000 2.265 76 H HA -0.244 4.312 4.556 0.000 0.000 0.295 76 H C 2.254 177.623 175.328 0.069 0.000 1.084 76 H CA 2.103 58.216 56.048 0.109 0.000 1.261 76 H CB -0.518 29.445 29.762 0.335 0.000 1.360 76 H HN 0.216 nan 8.280 nan 0.000 0.487 77 A N 0.602 123.319 122.820 -0.172 0.000 1.908 77 A HA -0.145 4.175 4.320 0.000 0.000 0.218 77 A C 2.755 180.182 177.584 -0.262 0.000 1.181 77 A CA 1.849 53.717 52.037 -0.280 0.000 0.627 77 A CB -1.051 17.670 19.000 -0.466 0.000 0.818 77 A HN 0.495 nan 8.150 nan 0.000 0.445 78 L N -1.751 119.277 121.223 -0.325 0.000 2.005 78 L HA -0.185 4.155 4.340 0.000 0.000 0.207 78 L C 2.792 179.628 176.870 -0.058 0.000 1.072 78 L CA 1.656 56.356 54.840 -0.233 0.000 0.744 78 L CB -0.671 41.170 42.059 -0.363 0.000 0.895 78 L HN 0.591 nan 8.230 nan 0.000 0.433 79 H N -0.254 118.745 119.070 -0.118 0.000 2.389 79 H HA -0.108 4.448 4.556 0.000 0.000 0.299 79 H C 2.167 177.554 175.328 0.098 0.000 1.081 79 H CA 1.731 57.770 56.048 -0.016 0.000 1.345 79 H CB 0.226 29.932 29.762 -0.093 0.000 1.393 79 H HN 0.088 nan 8.280 nan 0.000 0.520 80 V N 0.317 120.325 119.914 0.156 0.000 2.295 80 V HA -0.227 3.893 4.120 0.000 0.000 0.246 80 V C 2.718 178.853 176.094 0.068 0.000 1.049 80 V CA 1.797 64.154 62.300 0.096 0.000 1.024 80 V CB -0.705 31.070 31.823 -0.080 0.000 0.648 80 V HN 0.383 nan 8.190 nan 0.000 0.447 81 S N -1.222 114.491 115.700 0.022 0.000 2.365 81 S HA -0.302 4.168 4.470 0.000 0.000 0.225 81 S C 1.529 176.180 174.600 0.084 0.000 1.039 81 S CA 2.149 60.378 58.200 0.048 0.000 1.033 81 S CB -0.564 62.648 63.200 0.019 0.000 0.887 81 S HN 0.793 nan 8.310 nan 0.000 0.447 82 W N 2.526 123.754 121.300 -0.120 0.000 2.363 82 W HA -0.187 4.473 4.660 0.000 0.000 0.296 82 W C 2.671 179.101 176.519 -0.148 0.000 1.212 82 W CA 1.612 58.869 57.345 -0.148 0.000 1.260 82 W CB -0.537 28.788 29.460 -0.224 0.000 1.131 82 W HN 0.378 nan 8.180 nan 0.000 0.530 83 S N 0.487 116.205 115.700 0.030 0.000 2.355 83 S HA -0.217 4.253 4.470 0.000 0.000 0.222 83 S C 1.326 175.835 174.600 -0.153 0.000 1.031 83 S CA 1.563 59.685 58.200 -0.129 0.000 0.993 83 S CB -1.054 62.207 63.200 0.102 0.000 0.859 83 S HN 0.377 nan 8.310 nan 0.000 0.453 84 N N 1.068 119.745 118.700 -0.039 0.000 2.471 84 N HA 0.298 5.038 4.740 0.000 0.000 0.205 84 N C -0.916 174.559 175.510 -0.058 0.000 1.251 84 N CA -0.051 52.989 53.050 -0.016 0.000 0.843 84 N CB -0.093 38.440 38.487 0.077 0.000 1.044 84 N HN 0.302 nan 8.380 nan 0.000 0.461 85 L N 0.745 121.878 121.223 -0.149 0.000 2.289 85 L HA 0.211 4.551 4.340 0.000 0.000 0.285 85 L C 1.111 177.875 176.870 -0.177 0.000 1.049 85 L CA 0.074 54.821 54.840 -0.155 0.000 0.804 85 L CB 1.360 43.295 42.059 -0.208 0.000 1.195 85 L HN 0.133 nan 8.230 nan 0.000 0.428 86 Q N 1.625 121.356 119.800 -0.115 0.000 1.922 86 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 86 Q C -0.009 175.924 176.000 -0.112 0.000 0.979 86 Q CA 1.602 57.346 55.803 -0.099 0.000 0.841 86 Q CB 0.081 28.781 28.738 -0.063 0.000 0.903 86 Q HN 0.748 nan 8.270 nan 0.000 0.431 87 D N 0.458 120.804 120.400 -0.090 0.000 2.895 87 D HA 0.013 4.653 4.640 0.000 0.000 0.258 87 D C -0.749 175.499 176.300 -0.086 0.000 1.311 87 D CA -0.226 53.726 54.000 -0.080 0.000 0.843 87 D CB -0.175 40.595 40.800 -0.051 0.000 1.055 87 D HN 0.101 nan 8.370 nan 0.000 0.486 88 Q N 0.879 120.594 119.800 -0.141 0.000 3.646 88 Q HA -0.211 4.129 4.340 0.000 0.000 0.319 88 Q C -0.300 175.667 176.000 -0.055 0.000 1.351 88 Q CA 0.562 56.275 55.803 -0.151 0.000 0.985 88 Q CB -0.213 28.353 28.738 -0.286 0.000 1.010 88 Q HN 0.354 nan 8.270 nan 0.000 0.470 89 Q N 1.388 121.177 119.800 -0.019 0.000 3.034 89 Q HA 0.034 4.374 4.340 0.000 0.000 0.249 89 Q C -0.208 175.809 176.000 0.028 0.000 1.282 89 Q CA 0.082 55.886 55.803 0.003 0.000 0.918 89 Q CB 0.104 28.846 28.738 0.006 0.000 1.772 89 Q HN 0.424 nan 8.270 nan 0.000 0.498 90 S N 1.201 116.918 115.700 0.029 0.000 3.975 90 S HA -0.197 4.273 4.470 0.000 0.000 0.278 90 S C 0.259 174.927 174.600 0.113 0.000 0.453 90 S CA 0.232 58.474 58.200 0.070 0.000 1.501 90 S CB -0.837 62.396 63.200 0.055 0.000 1.534 90 S HN 0.427 nan 8.310 nan 0.000 0.366 91 I N 2.846 123.530 120.570 0.190 0.000 2.471 91 I HA 0.067 4.237 4.170 0.000 0.000 0.286 91 I C 0.940 177.251 176.117 0.323 0.000 1.079 91 I CA -0.105 61.337 61.300 0.236 0.000 1.398 91 I CB 0.429 38.617 38.000 0.314 0.000 1.403 91 I HN 0.397 nan 8.210 nan 0.000 0.530 92 D N 5.911 126.384 120.400 0.121 0.000 2.390 92 D HA -0.059 4.581 4.640 0.000 0.000 0.249 92 D C 1.038 177.234 176.300 -0.173 0.000 1.144 92 D CA 0.190 54.221 54.000 0.052 0.000 0.880 92 D CB 1.034 41.837 40.800 0.004 0.000 1.182 92 D HN 0.677 nan 8.370 nan 0.000 0.451 93 E N 3.652 123.694 120.200 -0.264 0.000 2.118 93 E HA -0.243 4.107 4.350 0.000 0.000 0.195 93 E C 1.891 178.213 176.600 -0.464 0.000 0.992 93 E CA 0.819 56.750 56.400 -0.782 0.000 0.804 93 E CB 0.171 29.535 29.700 -0.561 0.000 0.741 93 E HN 0.451 nan 8.360 nan 0.000 0.458 94 R N 0.118 120.477 120.500 -0.235 0.000 2.127 94 R HA -0.125 4.215 4.340 0.000 0.000 0.238 94 R C 2.169 178.383 176.300 -0.143 0.000 1.134 94 R CA 1.251 57.253 56.100 -0.162 0.000 0.975 94 R CB 0.032 30.271 30.300 -0.102 0.000 0.865 94 R HN 0.075 nan 8.270 nan 0.000 0.447 95 R N -0.422 119.990 120.500 -0.148 0.000 2.189 95 R HA -0.046 4.294 4.340 0.000 0.000 0.223 95 R C 1.438 177.719 176.300 -0.031 0.000 1.092 95 R CA 0.764 56.817 56.100 -0.078 0.000 0.989 95 R CB -0.179 30.069 30.300 -0.086 0.000 0.876 95 R HN 0.148 nan 8.270 nan 0.000 0.457 96 V N 1.516 121.328 119.914 -0.170 0.000 3.043 96 V HA 0.129 4.249 4.120 0.000 0.000 0.357 96 V C -0.627 175.490 176.094 0.039 0.000 1.372 96 V CA 0.312 62.536 62.300 -0.125 0.000 1.214 96 V CB 0.438 31.965 31.823 -0.492 0.000 1.224 96 V HN 0.072 nan 8.190 nan 0.000 0.507 97 T N 1.296 115.844 114.554 -0.010 0.000 2.809 97 T HA 0.355 4.705 4.350 0.000 0.000 0.284 97 T C -0.695 173.693 174.700 -0.520 0.000 0.992 97 T CA -0.273 61.713 62.100 -0.189 0.000 0.957 97 T CB 1.139 69.897 68.868 -0.183 0.000 0.942 97 T HN 0.185 nan 8.240 nan 0.000 0.439 98 F N 4.287 123.661 119.950 -0.959 0.000 2.557 98 F HA 0.213 4.740 4.527 0.000 0.000 0.384 98 F C 0.607 176.181 175.800 -0.378 0.000 1.057 98 F CA -0.777 56.548 58.000 -1.126 0.000 1.169 98 F CB 0.107 38.695 39.000 -0.687 0.000 1.070 98 F HN 0.544 nan 8.300 nan 0.000 0.554 99 L N 5.737 126.469 121.223 -0.818 0.000 2.585 99 L HA 0.337 4.677 4.340 0.000 0.000 0.226 99 L C 1.393 177.926 176.870 -0.562 0.000 1.113 99 L CA 0.402 54.941 54.840 -0.502 0.000 0.876 99 L CB -0.901 40.979 42.059 -0.298 0.000 1.072 99 L HN 0.990 nan 8.230 nan 0.000 0.468 100 G N 0.208 108.261 108.800 -1.245 0.000 2.466 100 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 100 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 100 G C -0.729 173.830 174.900 -0.568 0.000 1.237 100 G CA -0.576 44.008 45.100 -0.861 0.000 0.954 100 G HN -0.059 nan 8.290 nan 0.000 0.580 101 F N 0.356 120.398 119.950 0.154 0.000 2.640 101 F HA 0.615 5.142 4.527 0.000 0.000 0.324 101 F C -0.055 175.831 175.800 0.143 0.000 1.077 101 F CA -0.182 57.961 58.000 0.238 0.000 0.965 101 F CB 1.950 41.177 39.000 0.379 0.000 1.351 101 F HN 0.599 nan 8.300 nan 0.000 0.487 102 D N 0.588 121.205 120.400 0.362 0.000 2.295 102 D HA 0.468 5.108 4.640 0.000 0.000 0.248 102 D C 0.742 177.122 176.300 0.133 0.000 1.154 102 D CA 0.161 54.266 54.000 0.175 0.000 0.857 102 D CB 1.673 42.552 40.800 0.131 0.000 1.117 102 D HN 0.618 nan 8.370 nan 0.000 0.468 103 A N 3.912 126.783 122.820 0.085 0.000 1.917 103 A HA -0.116 4.204 4.320 0.000 0.000 0.219 103 A C 2.051 179.644 177.584 0.014 0.000 1.182 103 A CA 2.030 54.098 52.037 0.053 0.000 0.633 103 A CB -0.816 18.202 19.000 0.030 0.000 0.819 103 A HN 0.669 nan 8.150 nan 0.000 0.448 104 A N -1.186 121.636 122.820 0.003 0.000 1.930 104 A HA 0.078 4.398 4.320 0.000 0.000 0.215 104 A C 2.182 179.748 177.584 -0.030 0.000 1.176 104 A CA 2.101 54.129 52.037 -0.016 0.000 0.632 104 A CB -0.618 18.373 19.000 -0.015 0.000 0.819 104 A HN 0.749 nan 8.150 nan 0.000 0.445 105 T N -3.437 111.104 114.554 -0.022 0.000 3.010 105 T HA 0.282 4.632 4.350 0.000 0.000 0.257 105 T C 0.361 174.995 174.700 -0.110 0.000 1.020 105 T CA 0.344 62.415 62.100 -0.048 0.000 0.938 105 T CB 0.168 69.031 68.868 -0.008 0.000 1.049 105 T HN 0.436 nan 8.240 nan 0.000 0.522 106 E N 0.688 120.831 120.200 -0.096 0.000 3.858 106 E HA 0.551 4.901 4.350 0.000 0.000 0.208 106 E C 1.111 177.578 176.600 -0.222 0.000 1.041 106 E CA -0.278 55.976 56.400 -0.244 0.000 1.368 106 E CB 0.828 30.585 29.700 0.094 0.000 1.176 106 E HN 0.401 nan 8.360 nan 0.000 0.448 107 A N 0.980 123.677 122.820 -0.205 0.000 1.898 107 A HA -0.150 4.170 4.320 0.000 0.000 0.216 107 A C 2.083 179.596 177.584 -0.119 0.000 1.181 107 A CA 1.019 52.997 52.037 -0.100 0.000 0.620 107 A CB -0.113 18.838 19.000 -0.082 0.000 0.819 107 A HN 0.182 nan 8.150 nan 0.000 0.442 108 R N -1.543 118.798 120.500 -0.264 0.000 2.105 108 R HA -0.163 4.178 4.340 0.000 0.000 0.239 108 R C 1.898 178.167 176.300 -0.052 0.000 1.135 108 R CA 1.763 57.746 56.100 -0.196 0.000 0.967 108 R CB -0.448 29.682 30.300 -0.283 0.000 0.861 108 R HN 0.666 nan 8.270 nan 0.000 0.442 109 Y N 0.167 120.351 120.300 -0.193 0.000 2.243 109 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 109 Y C 2.088 177.964 175.900 -0.041 0.000 1.124 109 Y CA 0.059 57.942 58.100 -0.362 0.000 1.159 109 Y CB -0.940 36.867 38.460 -1.088 0.000 1.008 109 Y HN -0.003 nan 8.280 nan 0.000 0.527 110 L N 0.468 121.851 121.223 0.267 0.000 2.012 110 L HA -0.057 4.283 4.340 0.000 0.000 0.210 110 L C 2.421 179.469 176.870 0.296 0.000 1.073 110 L CA 2.247 57.322 54.840 0.391 0.000 0.748 110 L CB -1.256 40.988 42.059 0.308 0.000 0.891 110 L HN 0.212 nan 8.230 nan 0.000 0.431 111 G N -1.668 107.257 108.800 0.209 0.000 2.469 111 G HA2 -0.401 3.559 3.960 0.000 0.000 0.219 111 G HA3 -0.401 3.559 3.960 0.000 0.000 0.219 111 G C 1.580 176.636 174.900 0.259 0.000 1.150 111 G CA 1.202 46.419 45.100 0.194 0.000 0.763 111 G HN 0.523 nan 8.290 nan 0.000 0.561 112 Y N 0.876 121.260 120.300 0.139 0.000 2.220 112 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 112 Y C 2.913 178.943 175.900 0.217 0.000 1.129 112 Y CA 0.976 59.169 58.100 0.155 0.000 1.161 112 Y CB -0.271 38.250 38.460 0.103 0.000 0.997 112 Y HN 0.043 nan 8.280 nan 0.000 0.522 113 V N 0.521 120.593 119.914 0.264 0.000 2.287 113 V HA -0.351 3.769 4.120 0.000 0.000 0.248 113 V C 2.404 178.505 176.094 0.011 0.000 1.053 113 V CA 2.363 64.730 62.300 0.111 0.000 1.027 113 V CB -0.538 31.414 31.823 0.215 0.000 0.646 113 V HN 0.327 nan 8.190 nan 0.000 0.447 114 R N -1.252 119.328 120.500 0.133 0.000 2.096 114 R HA -0.156 4.184 4.340 0.000 0.000 0.235 114 R C 2.221 178.576 176.300 0.091 0.000 1.127 114 R CA 1.865 58.053 56.100 0.147 0.000 0.968 114 R CB -0.468 29.954 30.300 0.204 0.000 0.861 114 R HN 0.547 nan 8.270 nan 0.000 0.440 115 F N 1.041 120.955 119.950 -0.059 0.000 2.102 115 F HA -0.231 4.296 4.527 0.000 0.000 0.298 115 F C 2.167 177.849 175.800 -0.197 0.000 1.105 115 F CA 1.456 59.387 58.000 -0.115 0.000 1.239 115 F CB -0.000 38.921 39.000 -0.132 0.000 0.991 115 F HN -0.102 nan 8.300 nan 0.000 0.474 116 M N -0.225 119.267 119.600 -0.181 0.000 2.159 116 M HA -0.136 4.344 4.480 0.000 0.000 0.263 116 M C 2.150 178.294 176.300 -0.259 0.000 1.063 116 M CA 1.182 56.315 55.300 -0.280 0.000 1.110 116 M CB -1.283 31.158 32.600 -0.266 0.000 1.374 116 M HN 0.098 nan 8.290 nan 0.000 0.411 117 V N 0.841 120.647 119.914 -0.181 0.000 2.273 117 V HA -0.191 3.929 4.120 0.000 0.000 0.242 117 V C 2.031 178.048 176.094 -0.128 0.000 1.035 117 V CA 1.539 63.761 62.300 -0.129 0.000 1.013 117 V CB -0.774 31.044 31.823 -0.009 0.000 0.652 117 V HN 0.393 nan 8.190 nan 0.000 0.452 118 N N -0.056 118.584 118.700 -0.101 0.000 2.300 118 N HA -0.033 4.707 4.740 0.000 0.000 0.179 118 N C 1.569 176.968 175.510 -0.185 0.000 1.016 118 N CA 1.019 54.012 53.050 -0.095 0.000 0.876 118 N CB 0.073 38.545 38.487 -0.026 0.000 0.979 118 N HN 0.368 nan 8.380 nan 0.000 0.432 119 V N 1.308 121.013 119.914 -0.348 0.000 2.490 119 V HA 0.019 4.139 4.120 0.000 0.000 0.238 119 V C 1.908 177.741 176.094 -0.435 0.000 1.056 119 V CA 0.983 63.001 62.300 -0.470 0.000 1.075 119 V CB -0.185 31.109 31.823 -0.883 0.000 0.746 119 V HN 0.074 nan 8.190 nan 0.000 0.479 120 E N 0.684 120.572 120.200 -0.519 0.000 2.208 120 E HA 0.037 4.387 4.350 0.000 0.000 0.193 120 E C 1.802 178.249 176.600 -0.255 0.000 0.988 120 E CA 1.012 57.206 56.400 -0.343 0.000 0.828 120 E CB -0.268 29.248 29.700 -0.306 0.000 0.763 120 E HN 0.694 nan 8.360 nan 0.000 0.478 121 G N 1.799 110.446 108.800 -0.254 0.000 2.132 121 G HA2 -0.310 3.650 3.960 0.000 0.000 0.228 121 G HA3 -0.310 3.650 3.960 0.000 0.000 0.228 121 G C 0.221 174.964 174.900 -0.262 0.000 1.000 121 G CA 0.331 45.301 45.100 -0.216 0.000 0.693 121 G HN 0.230 nan 8.290 nan 0.000 0.515 122 R N -0.900 119.408 120.500 -0.320 0.000 2.457 122 R HA 0.539 4.879 4.340 0.000 0.000 0.284 122 R C 0.808 176.828 176.300 -0.465 0.000 1.024 122 R CA -0.656 55.151 56.100 -0.489 0.000 1.025 122 R CB 0.216 30.157 30.300 -0.598 0.000 1.063 122 R HN 0.559 nan 8.270 nan 0.000 0.493 123 Y N 0.011 120.062 120.300 -0.415 0.000 3.929 123 Y HA -0.287 4.263 4.550 0.000 0.000 0.225 123 Y C 1.239 176.909 175.900 -0.382 0.000 1.200 123 Y CA 1.008 58.715 58.100 -0.655 0.000 1.791 123 Y CB -2.596 35.088 38.460 -1.293 0.000 1.561 123 Y HN 0.758 nan 8.280 nan 0.000 0.657 124 T N -1.353 113.060 114.554 -0.236 0.000 2.849 124 T HA -0.194 4.157 4.350 0.000 0.000 0.270 124 T C 1.432 176.033 174.700 -0.166 0.000 1.066 124 T CA 1.946 63.902 62.100 -0.240 0.000 1.130 124 T CB -0.202 68.424 68.868 -0.404 0.000 0.864 124 T HN 0.606 nan 8.240 nan 0.000 0.481 125 H N -0.746 118.433 119.070 0.182 0.000 2.551 125 H HA 0.189 4.745 4.556 0.000 0.000 0.266 125 H C 0.338 175.865 175.328 0.332 0.000 0.964 125 H CA -0.251 55.928 56.048 0.218 0.000 1.180 125 H CB -0.313 29.559 29.762 0.184 0.000 1.408 125 H HN 0.277 nan 8.280 nan 0.000 0.563 126 F N 2.349 122.419 119.950 0.200 0.000 2.629 126 F HA -0.062 4.465 4.527 0.000 0.000 0.369 126 F C 1.249 177.133 175.800 0.140 0.000 1.125 126 F CA -0.489 57.630 58.000 0.199 0.000 1.330 126 F CB 0.144 39.357 39.000 0.354 0.000 1.071 126 F HN 0.002 nan 8.300 nan 0.000 0.595 127 D N 2.350 122.836 120.400 0.143 0.000 2.343 127 D HA 0.255 4.895 4.640 0.000 0.000 0.255 127 D C 0.468 176.622 176.300 -0.242 0.000 1.187 127 D CA 0.032 54.010 54.000 -0.036 0.000 0.875 127 D CB 1.151 41.903 40.800 -0.079 0.000 1.136 127 D HN 0.580 nan 8.370 nan 0.000 0.469 128 A N 3.291 125.826 122.820 -0.476 0.000 2.251 128 A HA 0.504 4.824 4.320 0.000 0.000 0.209 128 A C 1.271 178.439 177.584 -0.694 0.000 1.187 128 A CA 0.666 52.015 52.037 -1.148 0.000 0.823 128 A CB -0.670 17.793 19.000 -0.895 0.000 0.846 128 A HN 0.948 nan 8.150 nan 0.000 0.486 129 G N -0.682 107.888 108.800 -0.383 0.000 2.697 129 G HA2 -0.243 3.717 3.960 0.000 0.000 0.240 129 G HA3 -0.243 3.717 3.960 0.000 0.000 0.240 129 G C 0.752 175.514 174.900 -0.229 0.000 1.346 129 G CA 0.711 45.662 45.100 -0.248 0.000 0.887 129 G HN 1.256 nan 8.290 nan 0.000 0.569 130 T N -3.957 110.456 114.554 -0.234 0.000 3.107 130 T HA 0.319 4.669 4.350 0.000 0.000 0.249 130 T C 1.055 175.408 174.700 -0.578 0.000 1.096 130 T CA 1.677 63.545 62.100 -0.387 0.000 1.012 130 T CB -0.001 68.590 68.868 -0.461 0.000 0.977 130 T HN 0.875 nan 8.240 nan 0.000 0.527 131 H N 0.199 119.222 119.070 -0.079 0.000 2.750 131 H HA 0.522 5.078 4.556 0.000 0.000 0.239 131 H C 1.158 176.466 175.328 -0.033 0.000 1.210 131 H CA -0.441 55.582 56.048 -0.041 0.000 0.936 131 H CB 0.360 30.111 29.762 -0.017 0.000 2.074 131 H HN 0.362 nan 8.280 nan 0.000 0.622 132 G N 0.732 109.506 108.800 -0.043 0.000 2.350 132 G HA2 -0.350 3.610 3.960 0.000 0.000 0.298 132 G HA3 -0.350 3.610 3.960 0.000 0.000 0.298 132 G C 0.125 175.115 174.900 0.151 0.000 1.037 132 G CA 0.398 45.475 45.100 -0.038 0.000 1.074 132 G HN 0.527 nan 8.290 nan 0.000 0.511 133 F N -2.797 117.184 119.950 0.052 0.000 2.884 133 F HA -0.195 4.332 4.527 0.000 0.000 0.294 133 F C 1.017 176.834 175.800 0.028 0.000 0.723 133 F CA 0.688 58.689 58.000 0.001 0.000 1.294 133 F CB -1.908 37.139 39.000 0.078 0.000 1.551 133 F HN 0.615 nan 8.300 nan 0.000 0.363 134 N N 1.420 120.235 118.700 0.191 0.000 2.415 134 N HA 0.534 5.274 4.740 0.000 0.000 0.250 134 N C 0.810 176.359 175.510 0.065 0.000 1.127 134 N CA 0.683 53.815 53.050 0.137 0.000 0.945 134 N CB 1.138 39.684 38.487 0.098 0.000 1.196 134 N HN 0.260 nan 8.380 nan 0.000 0.499 135 A N 3.236 126.081 122.820 0.041 0.000 2.168 135 A HA -0.053 4.267 4.320 0.000 0.000 0.215 135 A C 0.911 178.485 177.584 -0.017 0.000 1.152 135 A CA 0.729 52.755 52.037 -0.018 0.000 0.716 135 A CB -0.406 18.553 19.000 -0.067 0.000 0.794 135 A HN 0.871 nan 8.150 nan 0.000 0.465 136 Q N -1.916 117.879 119.800 -0.009 0.000 2.416 136 Q HA -0.178 4.162 4.340 0.000 0.000 0.235 136 Q C 0.136 176.128 176.000 -0.013 0.000 0.773 136 Q CA 1.154 56.936 55.803 -0.034 0.000 1.286 136 Q CB -2.430 26.261 28.738 -0.078 0.000 1.556 136 Q HN 0.660 nan 8.270 nan 0.000 0.650 137 T N -1.000 113.557 114.554 0.006 0.000 3.012 137 T HA 0.500 4.850 4.350 0.000 0.000 0.330 137 T C -2.992 171.728 174.700 0.035 0.000 1.321 137 T CA -1.589 60.516 62.100 0.009 0.000 1.067 137 T CB 1.930 70.790 68.868 -0.014 0.000 1.235 137 T HN -0.209 nan 8.240 nan 0.000 0.479 138 P HA 0.352 nan 4.420 nan 0.000 0.276 138 P C 0.213 177.557 177.300 0.073 0.000 1.230 138 P CA -0.424 62.747 63.100 0.118 0.000 0.776 138 P CB 0.448 32.221 31.700 0.122 0.000 0.888 139 M N 0.361 120.038 119.600 0.129 0.000 2.296 139 M HA 0.068 4.548 4.480 0.000 0.000 0.291 139 M C 1.623 177.868 176.300 -0.092 0.000 1.013 139 M CA 0.208 55.383 55.300 -0.208 0.000 1.089 139 M CB -0.783 31.431 32.600 -0.642 0.000 1.677 139 M HN 0.497 nan 8.290 nan 0.000 0.584 140 W N 2.915 124.360 121.300 0.241 0.000 2.317 140 W HA -0.236 4.424 4.660 0.000 0.000 0.318 140 W C 1.469 178.095 176.519 0.177 0.000 1.227 140 W CA 2.117 59.676 57.345 0.356 0.000 1.269 140 W CB -0.238 29.423 29.460 0.335 0.000 1.155 140 W HN 0.336 nan 8.180 nan 0.000 0.484 141 E N 0.181 120.546 120.200 0.275 0.000 2.085 141 E HA -0.296 4.054 4.350 0.000 0.000 0.194 141 E C 2.009 178.595 176.600 -0.023 0.000 0.994 141 E CA 1.797 58.266 56.400 0.115 0.000 0.801 141 E CB -0.278 29.517 29.700 0.158 0.000 0.743 141 E HN 0.008 nan 8.360 nan 0.000 0.453 142 K N 0.480 120.839 120.400 -0.068 0.000 2.009 142 K HA -0.204 4.116 4.320 0.000 0.000 0.210 142 K C 1.823 178.384 176.600 -0.065 0.000 1.049 142 K CA 1.517 57.735 56.287 -0.115 0.000 0.929 142 K CB -0.508 31.859 32.500 -0.221 0.000 0.714 142 K HN 0.114 nan 8.250 nan 0.000 0.440 143 Y N 1.326 121.595 120.300 -0.052 0.000 2.256 143 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 143 Y C 2.272 178.062 175.900 -0.183 0.000 1.155 143 Y CA 1.151 59.193 58.100 -0.097 0.000 1.203 143 Y CB -0.561 37.858 38.460 -0.069 0.000 0.980 143 Y HN 0.208 nan 8.280 nan 0.000 0.530 144 Q N -0.056 119.668 119.800 -0.126 0.000 2.124 144 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 144 Q C 2.253 178.229 176.000 -0.041 0.000 0.977 144 Q CA 1.018 56.730 55.803 -0.152 0.000 0.850 144 Q CB -0.330 28.286 28.738 -0.203 0.000 0.901 144 Q HN 0.372 nan 8.270 nan 0.000 0.429 145 R N 0.249 120.734 120.500 -0.024 0.000 2.075 145 R HA 0.055 4.395 4.340 0.000 0.000 0.232 145 R C 2.275 178.576 176.300 0.001 0.000 1.126 145 R CA 1.018 57.116 56.100 -0.003 0.000 0.963 145 R CB -0.548 29.750 30.300 -0.003 0.000 0.858 145 R HN 0.374 nan 8.270 nan 0.000 0.435 146 M N 0.307 119.905 119.600 -0.003 0.000 2.117 146 M HA -0.114 4.366 4.480 0.000 0.000 0.262 146 M C 2.325 178.610 176.300 -0.025 0.000 1.065 146 M CA 1.496 56.775 55.300 -0.034 0.000 1.114 146 M CB -0.364 32.201 32.600 -0.058 0.000 1.361 146 M HN 0.031 nan 8.290 nan 0.000 0.408 147 L N 0.062 121.281 121.223 -0.006 0.000 2.083 147 L HA -0.249 4.091 4.340 0.000 0.000 0.209 147 L C 2.185 179.111 176.870 0.094 0.000 1.083 147 L CA 0.936 55.804 54.840 0.046 0.000 0.752 147 L CB -0.858 41.253 42.059 0.088 0.000 0.899 147 L HN 0.356 nan 8.230 nan 0.000 0.433 148 N N -0.278 118.471 118.700 0.083 0.000 2.104 148 N HA -0.150 4.590 4.740 0.000 0.000 0.190 148 N C 1.831 177.382 175.510 0.069 0.000 1.024 148 N CA 1.278 54.380 53.050 0.086 0.000 0.853 148 N CB -0.388 38.130 38.487 0.052 0.000 1.008 148 N HN 0.102 nan 8.380 nan 0.000 0.424 149 V N -0.355 119.591 119.914 0.052 0.000 2.307 149 V HA -0.183 3.937 4.120 0.000 0.000 0.245 149 V C 2.016 178.152 176.094 0.070 0.000 1.045 149 V CA 1.371 63.699 62.300 0.046 0.000 1.024 149 V CB -0.682 31.157 31.823 0.027 0.000 0.651 149 V HN 0.401 nan 8.190 nan 0.000 0.449 150 W N 1.040 122.236 121.300 -0.173 0.000 2.335 150 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 150 W C 2.588 178.988 176.519 -0.197 0.000 1.213 150 W CA 1.919 59.114 57.345 -0.249 0.000 1.274 150 W CB -0.637 28.576 29.460 -0.410 0.000 1.148 150 W HN 0.336 nan 8.180 nan 0.000 0.498 151 H N -0.265 118.716 119.070 -0.148 0.000 2.561 151 H HA 0.103 4.659 4.556 0.000 0.000 0.278 151 H C 1.969 177.179 175.328 -0.197 0.000 1.014 151 H CA 1.345 57.197 56.048 -0.326 0.000 1.211 151 H CB -0.840 28.800 29.762 -0.204 0.000 1.365 151 H HN 0.283 nan 8.280 nan 0.000 0.594 152 A N 0.119 122.931 122.820 -0.014 0.000 2.178 152 A HA 0.052 4.372 4.320 0.000 0.000 0.211 152 A C 1.160 178.723 177.584 -0.035 0.000 1.157 152 A CA -0.215 51.813 52.037 -0.015 0.000 0.780 152 A CB -0.123 18.881 19.000 0.007 0.000 0.828 152 A HN 0.258 nan 8.150 nan 0.000 0.476 153 C N 1.989 121.249 119.300 -0.066 0.000 2.629 153 C HA 0.264 4.724 4.460 0.000 0.000 0.410 153 C C -0.493 174.454 174.990 -0.072 0.000 1.339 153 C CA -0.596 58.389 59.018 -0.056 0.000 1.810 153 C CB 0.403 28.115 27.740 -0.047 0.000 2.549 153 C HN 0.494 nan 8.230 nan 0.000 0.589 154 P HA -0.055 nan 4.420 nan 0.000 0.242 154 P C 0.211 177.505 177.300 -0.010 0.000 1.197 154 P CA 0.905 63.992 63.100 -0.022 0.000 0.765 154 P CB 0.488 32.185 31.700 -0.006 0.000 0.936 155 R N -0.454 120.042 120.500 -0.007 0.000 2.673 155 R HA 0.309 4.649 4.340 0.000 0.000 0.281 155 R C 0.719 177.006 176.300 -0.022 0.000 0.991 155 R CA -0.325 55.794 56.100 0.030 0.000 0.896 155 R CB 1.428 31.777 30.300 0.082 0.000 1.201 155 R HN -0.273 nan 8.270 nan 0.000 0.457 156 Q N 1.224 121.004 119.800 -0.033 0.000 2.317 156 Q HA 0.190 4.530 4.340 0.000 0.000 0.220 156 Q C -0.764 175.087 176.000 -0.249 0.000 0.873 156 Q CA 0.340 56.001 55.803 -0.238 0.000 0.936 156 Q CB 0.847 29.186 28.738 -0.665 0.000 1.105 156 Q HN 0.438 nan 8.270 nan 0.000 0.520 157 Y N -0.506 119.870 120.300 0.126 0.000 2.509 157 Y HA 0.294 4.845 4.550 0.000 0.000 0.341 157 Y C -0.146 175.757 175.900 0.005 0.000 1.038 157 Y CA -1.185 56.914 58.100 -0.002 0.000 1.089 157 Y CB 1.164 39.574 38.460 -0.083 0.000 1.241 157 Y HN 0.095 nan 8.280 nan 0.000 0.468 158 H N 0.979 120.168 119.070 0.199 0.000 2.750 158 H HA -0.159 4.397 4.556 0.000 0.000 0.327 158 H C -1.061 174.315 175.328 0.080 0.000 1.199 158 H CA 0.148 56.266 56.048 0.116 0.000 1.149 158 H CB -1.534 28.293 29.762 0.109 0.000 1.543 158 H HN 0.519 nan 8.280 nan 0.000 0.427 159 L N 0.945 122.232 121.223 0.107 0.000 2.395 159 L HA 0.187 4.527 4.340 0.000 0.000 0.269 159 L C 1.381 178.291 176.870 0.067 0.000 1.133 159 L CA -0.174 54.713 54.840 0.079 0.000 0.812 159 L CB 1.001 43.089 42.059 0.048 0.000 1.125 159 L HN 0.442 nan 8.230 nan 0.000 0.452 160 S N 1.312 117.044 115.700 0.054 0.000 2.600 160 S HA 0.245 4.715 4.470 0.000 0.000 0.265 160 S C 1.094 175.713 174.600 0.032 0.000 1.325 160 S CA -0.147 58.076 58.200 0.038 0.000 1.002 160 S CB 1.440 64.657 63.200 0.030 0.000 0.921 160 S HN 0.704 nan 8.310 nan 0.000 0.554 161 A N 1.612 124.446 122.820 0.024 0.000 1.972 161 A HA -0.143 4.177 4.320 0.000 0.000 0.219 161 A C 2.213 179.813 177.584 0.026 0.000 1.169 161 A CA 1.583 53.637 52.037 0.028 0.000 0.635 161 A CB -1.149 17.861 19.000 0.016 0.000 0.810 161 A HN 0.937 nan 8.150 nan 0.000 0.446 162 N N -0.372 118.339 118.700 0.020 0.000 2.142 162 N HA -0.147 4.593 4.740 0.000 0.000 0.186 162 N C 1.708 177.227 175.510 0.016 0.000 1.023 162 N CA 1.521 54.581 53.050 0.016 0.000 0.852 162 N CB -0.137 38.358 38.487 0.014 0.000 0.998 162 N HN 0.649 nan 8.380 nan 0.000 0.424 163 E N 0.684 120.896 120.200 0.020 0.000 2.058 163 E HA -0.154 4.196 4.350 0.000 0.000 0.194 163 E C 2.194 178.801 176.600 0.012 0.000 0.997 163 E CA 0.965 57.378 56.400 0.023 0.000 0.801 163 E CB -0.073 29.648 29.700 0.035 0.000 0.746 163 E HN 0.398 nan 8.360 nan 0.000 0.450 164 I N 1.622 122.197 120.570 0.009 0.000 2.151 164 I HA -0.328 3.842 4.170 0.000 0.000 0.243 164 I C 2.178 178.283 176.117 -0.020 0.000 1.080 164 I CA 0.943 62.235 61.300 -0.014 0.000 1.339 164 I CB -0.392 37.621 38.000 0.022 0.000 1.039 164 I HN 0.136 nan 8.210 nan 0.000 0.409 165 N N 0.561 119.262 118.700 0.002 0.000 2.120 165 N HA -0.192 4.548 4.740 0.000 0.000 0.188 165 N C 1.879 177.384 175.510 -0.008 0.000 1.024 165 N CA 1.305 54.355 53.050 0.000 0.000 0.852 165 N CB -0.274 38.220 38.487 0.012 0.000 1.003 165 N HN 0.482 nan 8.380 nan 0.000 0.424 166 Q N 0.348 120.146 119.800 -0.004 0.000 2.096 166 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 166 Q C 2.150 178.141 176.000 -0.015 0.000 0.982 166 Q CA 1.049 56.850 55.803 -0.004 0.000 0.850 166 Q CB -0.085 28.656 28.738 0.004 0.000 0.901 166 Q HN 0.412 nan 8.270 nan 0.000 0.422 167 I N 0.837 121.389 120.570 -0.029 0.000 2.163 167 I HA -0.268 3.902 4.170 0.000 0.000 0.240 167 I C 2.387 178.453 176.117 -0.084 0.000 1.081 167 I CA 1.155 62.417 61.300 -0.063 0.000 1.353 167 I CB -0.468 37.466 38.000 -0.111 0.000 1.054 167 I HN 0.280 nan 8.210 nan 0.000 0.407 168 I N -1.356 119.163 120.570 -0.085 0.000 2.614 168 I HA -0.147 4.023 4.170 0.000 0.000 0.258 168 I C 1.278 177.377 176.117 -0.031 0.000 1.189 168 I CA 1.551 62.812 61.300 -0.065 0.000 1.462 168 I CB -0.533 37.432 38.000 -0.059 0.000 1.092 168 I HN 0.204 nan 8.210 nan 0.000 0.442 169 N N 1.997 120.683 118.700 -0.024 0.000 2.276 169 N HA 0.320 5.060 4.740 0.000 0.000 0.212 169 N C 0.637 176.141 175.510 -0.010 0.000 1.127 169 N CA 0.346 53.388 53.050 -0.013 0.000 0.834 169 N CB 0.459 38.941 38.487 -0.007 0.000 1.014 169 N HN 0.494 nan 8.380 nan 0.000 0.491 170 A N 0.000 122.812 122.820 -0.014 0.000 2.254 170 A HA 0.000 4.320 4.320 0.000 0.000 0.244 170 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 170 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486