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 2wss_1_S DATA FIRST_RESID 1 DATA SEQUENCE FAKLVRPPVQ IYGIEGRYAT ALYSAASKQN KLEQVEKELL RVGQILKEPK DATA SEQUENCE XAASLLNPYV KRSVKVKSLS DXTAKEKFSP LTSNLINLLA ENGRLTNTPA DATA SEQUENCE VISAFSTXXS VHRGEVPCTV TTASALDETT LTELKTVLKS FLSKGQXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKY VDXSAKTKIQ KLSRAXREI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.795 175.800 -0.009 0.000 0.967 1 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 1 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 2 A N 3.556 126.509 122.820 0.222 0.000 2.624 2 A HA 0.220 4.540 4.320 -0.000 0.000 0.231 2 A C 0.476 178.112 177.584 0.088 0.000 1.034 2 A CA 0.347 52.448 52.037 0.107 0.000 0.754 2 A CB -0.102 18.933 19.000 0.060 0.000 0.953 2 A HN 0.205 nan 8.150 nan 0.000 0.509 3 K N 0.600 121.039 120.400 0.065 0.000 2.138 3 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 3 K C -0.428 176.194 176.600 0.037 0.000 1.015 3 K CA -0.078 56.240 56.287 0.051 0.000 0.917 3 K CB 0.683 33.209 32.500 0.043 0.000 1.021 3 K HN 0.616 nan 8.250 nan 0.000 0.485 4 L N 1.681 122.924 121.223 0.034 0.000 2.409 4 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 4 L C -0.511 176.383 176.870 0.039 0.000 0.980 4 L CA -1.072 53.787 54.840 0.032 0.000 0.826 4 L CB 2.200 44.275 42.059 0.026 0.000 1.268 4 L HN 0.212 nan 8.230 nan 0.000 0.407 5 V N 3.783 123.724 119.914 0.045 0.000 2.324 5 V HA 0.131 4.250 4.120 -0.000 0.000 0.244 5 V C 0.672 176.816 176.094 0.083 0.000 1.144 5 V CA -0.286 62.050 62.300 0.060 0.000 1.158 5 V CB -1.022 30.836 31.823 0.059 0.000 1.254 5 V HN 0.632 nan 8.190 nan 0.000 0.492 6 R N 4.844 125.386 120.500 0.069 0.000 2.272 6 R HA 0.345 4.684 4.340 -0.000 0.000 0.334 6 R C -2.532 173.807 176.300 0.065 0.000 1.117 6 R CA -1.408 54.734 56.100 0.070 0.000 0.966 6 R CB 0.264 30.591 30.300 0.045 0.000 1.049 6 R HN 0.422 nan 8.270 nan 0.000 0.477 7 P HA 0.207 nan 4.420 nan 0.000 0.293 7 P C -2.333 174.934 177.300 -0.055 0.000 1.300 7 P CA -2.044 61.108 63.100 0.087 0.000 0.792 7 P CB 0.829 32.690 31.700 0.268 0.000 0.925 8 P HA -0.090 nan 4.420 nan 0.000 0.207 8 P C 0.244 177.463 177.300 -0.135 0.000 1.333 8 P CA 0.874 63.906 63.100 -0.113 0.000 0.881 8 P CB -0.416 31.207 31.700 -0.129 0.000 1.634 9 V N -2.072 117.766 119.914 -0.127 0.000 3.251 9 V HA -0.012 4.108 4.120 -0.000 0.000 0.239 9 V C 1.758 177.808 176.094 -0.073 0.000 1.332 9 V CA 0.145 62.373 62.300 -0.120 0.000 1.224 9 V CB -0.604 31.113 31.823 -0.177 0.000 1.004 9 V HN 0.163 nan 8.190 nan 0.000 0.464 10 Q N -0.658 119.109 119.800 -0.055 0.000 2.049 10 Q HA -0.394 3.946 4.340 -0.000 0.000 0.174 10 Q C 1.207 177.242 176.000 0.059 0.000 2.917 10 Q CA 2.717 58.526 55.803 0.011 0.000 0.245 10 Q CB -0.871 27.872 28.738 0.008 0.000 0.250 10 Q HN 0.560 nan 8.270 nan 0.000 0.396 11 I N -3.444 117.143 120.570 0.028 0.000 4.898 11 I HA -0.542 3.628 4.170 -0.000 0.000 0.038 11 I C 1.213 177.358 176.117 0.046 0.000 0.635 11 I CA 2.182 63.507 61.300 0.042 0.000 0.263 11 I CB -1.402 36.686 38.000 0.145 0.000 0.350 11 I HN 0.239 nan 8.210 nan 0.000 0.150 12 Y N 0.705 121.031 120.300 0.042 0.000 3.209 12 Y HA 0.337 4.887 4.550 -0.000 0.000 0.482 12 Y C 1.743 177.661 175.900 0.029 0.000 1.042 12 Y CA 1.830 59.954 58.100 0.041 0.000 1.999 12 Y CB -0.231 38.263 38.460 0.057 0.000 1.632 12 Y HN 0.622 nan 8.280 nan 0.000 0.657 13 G N -2.045 106.961 108.800 0.343 0.000 3.609 13 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 13 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 13 G C 0.464 175.459 174.900 0.158 0.000 0.951 13 G CA 0.339 45.547 45.100 0.179 0.000 0.867 13 G HN 0.415 nan 8.290 nan 0.000 0.478 14 I N -0.848 119.865 120.570 0.239 0.000 4.399 14 I HA 0.335 4.505 4.170 -0.000 0.000 0.301 14 I C 1.859 177.974 176.117 -0.003 0.000 1.198 14 I CA 0.549 61.924 61.300 0.125 0.000 1.315 14 I CB 1.367 39.447 38.000 0.134 0.000 1.452 14 I HN 0.135 nan 8.210 nan 0.000 0.457 15 E N 0.387 120.461 120.200 -0.211 0.000 2.520 15 E HA 0.168 4.518 4.350 -0.000 0.000 0.201 15 E C 1.289 177.444 176.600 -0.741 0.000 0.894 15 E CA 0.247 56.401 56.400 -0.410 0.000 1.161 15 E CB 0.413 30.069 29.700 -0.074 0.000 1.137 15 E HN 0.241 nan 8.360 nan 0.000 0.510 16 G N 1.046 108.690 108.800 -1.926 0.000 3.284 16 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.251 16 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.251 16 G C 0.438 175.101 174.900 -0.394 0.000 0.913 16 G CA -0.105 44.468 45.100 -0.880 0.000 1.947 16 G HN 0.029 nan 8.290 nan 0.000 0.635 17 R N -0.575 119.812 120.500 -0.187 0.000 2.240 17 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 17 R C 1.204 177.489 176.300 -0.024 0.000 1.011 17 R CA 0.450 56.503 56.100 -0.079 0.000 1.007 17 R CB 0.041 30.281 30.300 -0.100 0.000 0.911 17 R HN 0.638 nan 8.270 nan 0.000 0.468 18 Y N 0.330 120.556 120.300 -0.125 0.000 2.220 18 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 18 Y C 2.601 178.422 175.900 -0.132 0.000 1.129 18 Y CA 0.670 58.713 58.100 -0.095 0.000 1.161 18 Y CB -0.245 38.177 38.460 -0.064 0.000 0.997 18 Y HN 0.090 nan 8.280 nan 0.000 0.522 19 A N 0.315 123.176 122.820 0.068 0.000 1.869 19 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 19 A C 2.150 179.444 177.584 -0.483 0.000 1.203 19 A CA 2.622 54.571 52.037 -0.146 0.000 0.638 19 A CB -1.483 17.584 19.000 0.112 0.000 0.831 19 A HN 0.429 nan 8.150 nan 0.000 0.450 20 T N 0.165 114.694 114.554 -0.042 0.000 3.052 20 T HA 0.101 4.451 4.350 -0.000 0.000 0.270 20 T C 1.733 176.394 174.700 -0.065 0.000 1.147 20 T CA 1.131 63.301 62.100 0.115 0.000 1.089 20 T CB -0.328 68.630 68.868 0.150 0.000 0.875 20 T HN 0.635 nan 8.240 nan 0.000 0.541 21 A N 1.255 123.949 122.820 -0.209 0.000 1.887 21 A HA 0.275 4.595 4.320 -0.000 0.000 0.212 21 A C 1.988 179.445 177.584 -0.212 0.000 1.198 21 A CA 0.488 52.428 52.037 -0.162 0.000 0.628 21 A CB -0.364 18.554 19.000 -0.137 0.000 0.847 21 A HN 0.486 nan 8.150 nan 0.000 0.449 22 L N -0.896 120.094 121.223 -0.387 0.000 2.599 22 L HA 0.003 4.343 4.340 -0.000 0.000 0.230 22 L C 1.370 178.016 176.870 -0.373 0.000 1.141 22 L CA 0.229 54.900 54.840 -0.281 0.000 0.877 22 L CB -0.364 41.679 42.059 -0.027 0.000 1.009 22 L HN 0.467 nan 8.230 nan 0.000 0.447 23 Y N -2.070 118.096 120.300 -0.225 0.000 2.546 23 Y HA 0.031 4.581 4.550 -0.000 0.000 0.287 23 Y C 2.604 178.451 175.900 -0.089 0.000 1.158 23 Y CA 0.407 58.392 58.100 -0.192 0.000 1.307 23 Y CB -0.199 38.151 38.460 -0.184 0.000 1.036 23 Y HN 0.093 nan 8.280 nan 0.000 0.532 24 S N -0.798 114.916 115.700 0.024 0.000 2.539 24 S HA 0.262 4.732 4.470 -0.000 0.000 0.226 24 S C 2.079 176.684 174.600 0.007 0.000 1.054 24 S CA 0.510 58.726 58.200 0.027 0.000 0.910 24 S CB -0.204 63.012 63.200 0.027 0.000 0.818 24 S HN 0.305 nan 8.310 nan 0.000 0.490 25 A N 1.287 124.099 122.820 -0.012 0.000 1.930 25 A HA 0.476 4.796 4.320 -0.000 0.000 0.215 25 A C 2.289 179.888 177.584 0.025 0.000 1.176 25 A CA 1.390 53.429 52.037 0.003 0.000 0.632 25 A CB -1.003 17.996 19.000 -0.002 0.000 0.819 25 A HN 0.653 nan 8.150 nan 0.000 0.445 26 A N -0.907 121.935 122.820 0.038 0.000 1.854 26 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 26 A C 2.237 179.845 177.584 0.040 0.000 1.192 26 A CA 1.607 53.683 52.037 0.064 0.000 0.611 26 A CB -0.993 18.079 19.000 0.121 0.000 0.832 26 A HN 0.490 nan 8.150 nan 0.000 0.442 27 S N -0.185 115.531 115.700 0.027 0.000 2.776 27 S HA -0.010 4.460 4.470 -0.000 0.000 0.242 27 S C 0.196 174.804 174.600 0.014 0.000 0.977 27 S CA 0.433 58.639 58.200 0.010 0.000 0.985 27 S CB -0.722 62.478 63.200 -0.001 0.000 0.782 27 S HN 0.431 nan 8.310 nan 0.000 0.542 28 K N 0.801 121.212 120.400 0.019 0.000 2.579 28 K HA 0.352 4.672 4.320 -0.000 0.000 0.225 28 K C -0.063 176.548 176.600 0.018 0.000 0.992 28 K CA -0.301 55.995 56.287 0.016 0.000 1.018 28 K CB 1.047 33.556 32.500 0.014 0.000 1.249 28 K HN 0.134 nan 8.250 nan 0.000 0.489 29 Q N 0.728 120.538 119.800 0.017 0.000 2.675 29 Q HA -0.135 4.205 4.340 -0.000 0.000 0.163 29 Q C -0.560 175.453 176.000 0.021 0.000 0.592 29 Q CA -0.012 55.802 55.803 0.019 0.000 1.332 29 Q CB -0.703 28.048 28.738 0.022 0.000 0.817 29 Q HN 0.723 nan 8.270 nan 0.000 1.149 30 N N 0.662 119.374 118.700 0.020 0.000 2.693 30 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 30 N C -0.607 174.921 175.510 0.029 0.000 1.033 30 N CA 1.714 54.775 53.050 0.019 0.000 0.747 30 N CB -0.321 38.174 38.487 0.013 0.000 0.964 30 N HN 0.474 nan 8.380 nan 0.000 0.540 31 K N 0.344 120.769 120.400 0.041 0.000 2.684 31 K HA 0.186 4.506 4.320 -0.000 0.000 0.215 31 K C 1.710 178.360 176.600 0.083 0.000 1.073 31 K CA -0.260 56.058 56.287 0.052 0.000 1.197 31 K CB 0.264 32.794 32.500 0.050 0.000 0.955 31 K HN 0.224 nan 8.250 nan 0.000 0.473 32 L N 0.871 122.147 121.223 0.087 0.000 2.013 32 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 32 L C 1.928 178.893 176.870 0.158 0.000 1.073 32 L CA 1.779 56.706 54.840 0.145 0.000 0.753 32 L CB -0.285 41.825 42.059 0.086 0.000 0.890 32 L HN 0.350 nan 8.230 nan 0.000 0.432 33 E N -0.918 119.339 120.200 0.094 0.000 2.158 33 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 33 E C 2.163 178.793 176.600 0.050 0.000 0.982 33 E CA 0.339 56.783 56.400 0.075 0.000 0.823 33 E CB -0.105 29.625 29.700 0.051 0.000 0.766 33 E HN 0.470 nan 8.360 nan 0.000 0.468 34 Q N 0.431 120.258 119.800 0.044 0.000 2.248 34 Q HA -0.165 4.175 4.340 -0.000 0.000 0.208 34 Q C 1.984 177.996 176.000 0.020 0.000 0.984 34 Q CA 1.304 57.123 55.803 0.026 0.000 0.875 34 Q CB 0.220 28.977 28.738 0.032 0.000 0.910 34 Q HN 0.212 nan 8.270 nan 0.000 0.433 35 V N -0.703 119.224 119.914 0.021 0.000 3.085 35 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 35 V C 1.874 177.877 176.094 -0.151 0.000 1.114 35 V CA 0.611 62.875 62.300 -0.061 0.000 1.108 35 V CB -0.063 31.700 31.823 -0.099 0.000 0.798 35 V HN 0.288 nan 8.190 nan 0.000 0.471 36 E N 0.967 121.146 120.200 -0.034 0.000 2.233 36 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 36 E C 1.885 178.472 176.600 -0.021 0.000 1.004 36 E CA 1.523 57.928 56.400 0.007 0.000 0.819 36 E CB 0.135 29.906 29.700 0.118 0.000 0.738 36 E HN 0.605 nan 8.360 nan 0.000 0.478 37 K N -0.597 119.792 120.400 -0.019 0.000 2.313 37 K HA 0.063 4.383 4.320 -0.000 0.000 0.197 37 K C 1.966 178.562 176.600 -0.006 0.000 1.061 37 K CA 0.168 56.447 56.287 -0.014 0.000 0.980 37 K CB 0.191 32.681 32.500 -0.017 0.000 0.888 37 K HN 0.025 nan 8.250 nan 0.000 0.502 38 E N 1.380 121.589 120.200 0.014 0.000 2.058 38 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 38 E C 1.923 178.715 176.600 0.319 0.000 0.997 38 E CA 1.151 57.664 56.400 0.188 0.000 0.801 38 E CB -0.064 29.807 29.700 0.286 0.000 0.746 38 E HN 0.210 nan 8.360 nan 0.000 0.450 39 L N 0.623 121.865 121.223 0.032 0.000 2.046 39 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 39 L C 2.553 179.431 176.870 0.012 0.000 1.077 39 L CA 0.820 55.628 54.840 -0.053 0.000 0.747 39 L CB -0.616 41.293 42.059 -0.251 0.000 0.896 39 L HN 0.211 nan 8.230 nan 0.000 0.432 40 L N -0.241 120.987 121.223 0.009 0.000 2.089 40 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 40 L C 2.858 179.758 176.870 0.050 0.000 1.079 40 L CA 1.579 56.434 54.840 0.024 0.000 0.758 40 L CB -0.624 41.445 42.059 0.017 0.000 0.891 40 L HN 0.325 nan 8.230 nan 0.000 0.433 41 R N -0.235 120.321 120.500 0.094 0.000 2.062 41 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 41 R C 2.275 178.683 176.300 0.180 0.000 1.128 41 R CA 0.998 57.173 56.100 0.125 0.000 0.960 41 R CB -0.119 30.240 30.300 0.098 0.000 0.855 41 R HN 0.099 nan 8.270 nan 0.000 0.432 42 V N 0.674 120.731 119.914 0.239 0.000 2.594 42 V HA -0.120 4.000 4.120 -0.000 0.000 0.253 42 V C 2.141 178.244 176.094 0.016 0.000 1.069 42 V CA 1.950 64.297 62.300 0.077 0.000 1.082 42 V CB -0.423 31.308 31.823 -0.153 0.000 0.680 42 V HN 0.681 nan 8.190 nan 0.000 0.469 43 G N -1.248 107.563 108.800 0.019 0.000 2.527 43 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 43 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 43 G C 1.324 176.231 174.900 0.012 0.000 1.117 43 G CA 0.896 46.000 45.100 0.007 0.000 0.759 43 G HN 0.597 nan 8.290 nan 0.000 0.556 44 Q N -1.242 118.573 119.800 0.025 0.000 2.157 44 Q HA 0.347 4.687 4.340 -0.000 0.000 0.235 44 Q C 2.027 178.041 176.000 0.024 0.000 0.803 44 Q CA -0.330 55.486 55.803 0.021 0.000 0.967 44 Q CB 0.571 29.322 28.738 0.022 0.000 1.150 44 Q HN 0.470 nan 8.270 nan 0.000 0.482 45 I N 0.384 120.976 120.570 0.036 0.000 2.756 45 I HA -0.180 3.990 4.170 -0.000 0.000 0.262 45 I C 1.423 177.546 176.117 0.010 0.000 1.225 45 I CA 1.252 62.573 61.300 0.036 0.000 1.472 45 I CB 0.045 38.082 38.000 0.060 0.000 1.094 45 I HN 0.223 nan 8.210 nan 0.000 0.454 46 L N -0.195 121.027 121.223 -0.000 0.000 2.575 46 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 46 L C 1.472 178.338 176.870 -0.008 0.000 1.075 46 L CA 0.270 55.104 54.840 -0.011 0.000 0.867 46 L CB -0.089 41.956 42.059 -0.024 0.000 1.097 46 L HN -0.016 nan 8.230 nan 0.000 0.485 47 K N 0.935 121.333 120.400 -0.002 0.000 2.627 47 K HA 0.125 4.445 4.320 -0.000 0.000 0.212 47 K C -0.056 176.543 176.600 -0.001 0.000 1.041 47 K CA -0.041 56.245 56.287 -0.001 0.000 1.205 47 K CB 0.128 32.629 32.500 0.002 0.000 0.936 47 K HN 0.318 nan 8.250 nan 0.000 0.489 48 E N 0.613 120.812 120.200 -0.002 0.000 2.345 48 E HA 0.053 4.403 4.350 -0.000 0.000 0.259 48 E C -1.905 174.691 176.600 -0.007 0.000 1.117 48 E CA -1.902 54.497 56.400 -0.002 0.000 0.913 48 E CB 0.502 30.202 29.700 -0.001 0.000 1.057 48 E HN -0.089 nan 8.360 nan 0.000 0.432 49 P HA 0.017 nan 4.420 nan 0.000 0.258 49 P C -0.939 176.352 177.300 -0.014 0.000 1.319 49 P CA 0.881 63.974 63.100 -0.011 0.000 0.785 49 P CB 0.219 31.914 31.700 -0.009 0.000 1.252 53 A N 0.867 123.654 122.820 -0.056 0.000 2.416 53 A HA 0.554 4.874 4.320 -0.000 0.000 0.252 53 A C 1.205 178.744 177.584 -0.075 0.000 1.353 53 A CA 1.438 53.420 52.037 -0.091 0.000 0.996 53 A CB -0.950 17.994 19.000 -0.094 0.000 0.961 53 A HN 1.506 nan 8.150 nan 0.000 0.523 54 S N -2.605 113.072 115.700 -0.039 0.000 2.323 54 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 54 S C 1.346 175.950 174.600 0.008 0.000 0.898 54 S CA 0.520 58.717 58.200 -0.005 0.000 1.321 54 S CB -0.915 62.282 63.200 -0.005 0.000 0.921 54 S HN 0.235 nan 8.310 nan 0.000 0.398 55 L N 0.804 122.023 121.223 -0.007 0.000 2.010 55 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 55 L C 0.366 177.241 176.870 0.008 0.000 1.077 55 L CA 1.817 56.653 54.840 -0.006 0.000 0.773 55 L CB -0.180 41.872 42.059 -0.012 0.000 0.892 55 L HN 0.438 nan 8.230 nan 0.000 0.436 56 L N -0.089 121.145 121.223 0.018 0.000 2.784 56 L HA 0.274 4.614 4.340 -0.000 0.000 0.241 56 L C -0.847 176.083 176.870 0.101 0.000 1.352 56 L CA -0.182 54.685 54.840 0.045 0.000 0.911 56 L CB 0.453 42.531 42.059 0.033 0.000 1.227 56 L HN 0.085 nan 8.230 nan 0.000 0.501 57 N N 0.861 119.645 118.700 0.140 0.000 2.609 57 N HA 0.323 5.063 4.740 -0.000 0.000 0.268 57 N C -2.432 173.297 175.510 0.364 0.000 1.106 57 N CA -1.312 51.938 53.050 0.335 0.000 0.823 57 N CB 2.018 40.580 38.487 0.125 0.000 1.263 57 N HN -0.113 nan 8.380 nan 0.000 0.533 58 P HA 0.117 nan 4.420 nan 0.000 0.269 58 P C -0.273 176.948 177.300 -0.132 0.000 1.601 58 P CA 0.525 63.618 63.100 -0.012 0.000 0.831 58 P CB -0.312 31.312 31.700 -0.127 0.000 1.688 59 Y N -2.139 118.157 120.300 -0.006 0.000 2.559 59 Y HA -0.005 4.545 4.550 -0.000 0.000 0.279 59 Y C 2.115 178.013 175.900 -0.005 0.000 1.117 59 Y CA 0.193 58.290 58.100 -0.005 0.000 1.263 59 Y CB -0.089 38.368 38.460 -0.005 0.000 1.230 59 Y HN -0.202 nan 8.280 nan 0.000 0.528 60 V N -0.944 119.073 119.914 0.171 0.000 2.492 60 V HA 0.065 4.185 4.120 -0.000 0.000 0.241 60 V C 0.786 176.910 176.094 0.050 0.000 1.041 60 V CA 0.632 62.985 62.300 0.088 0.000 1.057 60 V CB -0.375 31.487 31.823 0.066 0.000 0.711 60 V HN 0.299 nan 8.190 nan 0.000 0.468 61 K N -0.467 119.961 120.400 0.046 0.000 1.292 61 K HA -0.225 4.095 4.320 -0.000 0.000 0.815 61 K C 0.617 177.226 176.600 0.015 0.000 2.082 61 K CA 0.801 57.101 56.287 0.022 0.000 1.348 61 K CB -0.698 31.807 32.500 0.009 0.000 2.536 61 K HN 0.245 nan 8.250 nan 0.000 0.273 62 R N 0.541 121.046 120.500 0.008 0.000 2.343 62 R HA -0.042 4.298 4.340 -0.000 0.000 0.202 62 R C 1.307 177.610 176.300 0.006 0.000 1.023 62 R CA 0.830 56.933 56.100 0.006 0.000 1.084 62 R CB -0.276 30.027 30.300 0.004 0.000 0.956 62 R HN 0.524 nan 8.270 nan 0.000 0.478 63 S N -0.012 115.693 115.700 0.008 0.000 2.310 63 S HA 0.010 4.480 4.470 -0.000 0.000 0.176 63 S C 1.153 175.758 174.600 0.007 0.000 1.002 63 S CA -0.126 58.079 58.200 0.008 0.000 1.105 63 S CB -0.279 62.926 63.200 0.009 0.000 0.852 63 S HN -0.005 nan 8.310 nan 0.000 0.475 64 V N 2.581 122.500 119.914 0.010 0.000 1.973 64 V HA 0.364 4.484 4.120 -0.000 0.000 0.255 64 V C 0.842 176.941 176.094 0.008 0.000 1.605 64 V CA 0.466 62.771 62.300 0.008 0.000 1.542 64 V CB -0.908 30.920 31.823 0.009 0.000 1.504 64 V HN 0.557 nan 8.190 nan 0.000 0.505 65 K N 0.292 120.695 120.400 0.004 0.000 2.620 65 K HA 0.144 4.464 4.320 -0.000 0.000 0.208 65 K C 1.345 177.941 176.600 -0.007 0.000 1.582 65 K CA 0.313 56.600 56.287 0.001 0.000 1.083 65 K CB 1.332 33.835 32.500 0.005 0.000 1.420 65 K HN 0.405 nan 8.250 nan 0.000 0.582 66 V N 1.435 121.346 119.914 -0.005 0.000 2.575 66 V HA 0.007 4.127 4.120 -0.000 0.000 0.242 66 V C 1.536 177.625 176.094 -0.008 0.000 1.045 66 V CA 1.074 63.369 62.300 -0.009 0.000 1.065 66 V CB -0.129 31.692 31.823 -0.004 0.000 0.717 66 V HN 0.094 nan 8.190 nan 0.000 0.467 67 K N 1.137 121.535 120.400 -0.004 0.000 2.487 67 K HA 0.076 4.396 4.320 -0.000 0.000 0.192 67 K C 1.768 178.367 176.600 -0.002 0.000 1.027 67 K CA 0.963 57.249 56.287 -0.002 0.000 1.054 67 K CB 0.118 32.618 32.500 0.000 0.000 0.824 67 K HN 0.549 nan 8.250 nan 0.000 0.510 68 S N -0.015 115.682 115.700 -0.004 0.000 2.554 68 S HA 0.167 4.637 4.470 -0.000 0.000 0.226 68 S C 0.991 175.586 174.600 -0.010 0.000 0.980 68 S CA -0.401 57.797 58.200 -0.004 0.000 0.939 68 S CB 0.215 63.414 63.200 -0.003 0.000 0.832 68 S HN 0.172 nan 8.310 nan 0.000 0.486 69 L N 2.218 123.431 121.223 -0.015 0.000 3.066 69 L HA 0.334 4.673 4.340 -0.000 0.000 0.265 69 L C 1.575 178.430 176.870 -0.025 0.000 1.232 69 L CA 0.364 55.187 54.840 -0.028 0.000 1.031 69 L CB 0.363 42.397 42.059 -0.042 0.000 1.379 69 L HN 0.521 nan 8.230 nan 0.000 0.563 70 S N -2.938 112.756 115.700 -0.010 0.000 2.548 70 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 70 S C 0.512 175.117 174.600 0.008 0.000 0.976 70 S CA -0.361 57.838 58.200 -0.002 0.000 0.908 70 S CB 0.146 63.347 63.200 0.002 0.000 0.781 70 S HN 0.230 nan 8.310 nan 0.000 0.519 74 A N 2.381 125.248 122.820 0.079 0.000 1.870 74 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 74 A C 2.197 179.823 177.584 0.070 0.000 1.224 74 A CA 2.884 54.961 52.037 0.067 0.000 0.650 74 A CB -1.294 17.729 19.000 0.038 0.000 0.836 74 A HN 0.702 nan 8.150 nan 0.000 0.454 75 K N -0.231 120.207 120.400 0.062 0.000 1.977 75 K HA -0.199 4.121 4.320 -0.000 0.000 0.231 75 K C 1.332 177.965 176.600 0.055 0.000 1.040 75 K CA 1.881 58.199 56.287 0.051 0.000 1.029 75 K CB -0.361 32.169 32.500 0.050 0.000 0.737 75 K HN 0.677 nan 8.250 nan 0.000 0.446 76 E N 0.147 120.403 120.200 0.094 0.000 3.271 76 E HA -0.099 4.251 4.350 -0.000 0.000 0.332 76 E C 1.046 177.604 176.600 -0.070 0.000 1.505 76 E CA 0.453 56.873 56.400 0.034 0.000 1.676 76 E CB 0.191 29.947 29.700 0.095 0.000 1.053 76 E HN 0.210 nan 8.360 nan 0.000 0.687 77 K N 0.227 120.434 120.400 -0.322 0.000 2.589 77 K HA -0.012 4.308 4.320 -0.000 0.000 0.192 77 K C 0.807 177.138 176.600 -0.449 0.000 1.029 77 K CA 0.513 56.556 56.287 -0.406 0.000 1.031 77 K CB -0.068 32.138 32.500 -0.490 0.000 0.821 77 K HN 0.198 nan 8.250 nan 0.000 0.502 78 F N 1.081 121.020 119.950 -0.019 0.000 2.705 78 F HA 0.016 4.543 4.527 -0.000 0.000 0.163 78 F C 1.480 177.271 175.800 -0.014 0.000 1.132 78 F CA -0.142 57.845 58.000 -0.021 0.000 0.927 78 F CB -0.797 38.188 39.000 -0.025 0.000 2.137 78 F HN 0.012 nan 8.300 nan 0.000 0.649 79 S N -0.701 115.151 115.700 0.254 0.000 3.587 79 S HA -0.139 4.331 4.470 -0.000 0.000 0.337 79 S C -2.455 172.195 174.600 0.084 0.000 1.119 79 S CA 0.282 58.554 58.200 0.119 0.000 0.976 79 S CB -3.198 60.050 63.200 0.080 0.000 0.922 79 S HN 0.342 nan 8.310 nan 0.000 0.503 80 P HA 0.580 nan 4.420 nan 0.000 0.320 80 P C 0.554 177.882 177.300 0.046 0.000 1.341 80 P CA -0.676 62.461 63.100 0.063 0.000 0.837 80 P CB 0.279 32.021 31.700 0.071 0.000 2.074 81 L N -0.448 120.801 121.223 0.043 0.000 2.978 81 L HA 0.359 4.699 4.340 -0.000 0.000 0.239 81 L C 0.905 177.796 176.870 0.035 0.000 1.293 81 L CA 0.375 55.235 54.840 0.033 0.000 1.085 81 L CB -0.574 41.504 42.059 0.031 0.000 1.432 81 L HN 0.346 nan 8.230 nan 0.000 0.512 82 T N -3.653 110.921 114.554 0.033 0.000 3.252 82 T HA -0.016 4.333 4.350 -0.000 0.000 0.295 82 T C 1.422 176.098 174.700 -0.040 0.000 0.897 82 T CA 0.553 62.661 62.100 0.013 0.000 0.905 82 T CB 0.133 69.019 68.868 0.030 0.000 1.202 82 T HN 0.287 nan 8.240 nan 0.000 0.592 83 S N 0.754 116.439 115.700 -0.025 0.000 2.607 83 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 83 S C 1.460 176.020 174.600 -0.067 0.000 0.969 83 S CA 0.142 58.296 58.200 -0.077 0.000 0.927 83 S CB -0.300 62.889 63.200 -0.018 0.000 0.772 83 S HN 0.439 nan 8.310 nan 0.000 0.533 84 N N 1.922 120.602 118.700 -0.034 0.000 2.432 84 N HA 0.247 4.987 4.740 -0.000 0.000 0.174 84 N C 1.588 177.098 175.510 0.001 0.000 1.037 84 N CA 0.708 53.751 53.050 -0.013 0.000 0.892 84 N CB -0.448 38.041 38.487 0.003 0.000 1.049 84 N HN 0.442 nan 8.380 nan 0.000 0.442 85 L N 0.257 121.483 121.223 0.005 0.000 2.261 85 L HA -0.051 4.289 4.340 -0.000 0.000 0.216 85 L C 1.855 178.728 176.870 0.004 0.000 1.114 85 L CA 0.914 55.782 54.840 0.046 0.000 0.777 85 L CB -0.608 41.480 42.059 0.049 0.000 0.910 85 L HN 0.060 nan 8.230 nan 0.000 0.440 86 I N 0.155 120.691 120.570 -0.057 0.000 2.270 86 I HA -0.157 4.013 4.170 -0.000 0.000 0.239 86 I C 1.970 178.062 176.117 -0.042 0.000 1.080 86 I CA 0.831 62.082 61.300 -0.082 0.000 1.383 86 I CB -0.432 37.484 38.000 -0.140 0.000 1.097 86 I HN 0.266 nan 8.210 nan 0.000 0.420 87 N N 1.068 119.749 118.700 -0.032 0.000 2.586 87 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 87 N C 1.587 177.105 175.510 0.014 0.000 1.085 87 N CA 0.959 54.001 53.050 -0.012 0.000 0.921 87 N CB -0.049 38.431 38.487 -0.011 0.000 0.954 87 N HN 0.339 nan 8.380 nan 0.000 0.448 88 L N 0.117 121.365 121.223 0.041 0.000 2.187 88 L HA 0.112 4.452 4.340 -0.000 0.000 0.197 88 L C 1.982 178.916 176.870 0.106 0.000 1.090 88 L CA 0.488 55.387 54.840 0.097 0.000 0.781 88 L CB -0.754 41.410 42.059 0.175 0.000 0.956 88 L HN 0.075 nan 8.230 nan 0.000 0.463 89 L N 0.114 121.378 121.223 0.068 0.000 2.263 89 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 89 L C 2.683 179.533 176.870 -0.033 0.000 1.111 89 L CA 1.007 55.814 54.840 -0.054 0.000 0.773 89 L CB -0.715 41.239 42.059 -0.175 0.000 0.906 89 L HN 0.303 nan 8.230 nan 0.000 0.439 90 A N 0.048 122.859 122.820 -0.015 0.000 1.841 90 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 90 A C 2.205 179.789 177.584 0.001 0.000 1.195 90 A CA 1.477 53.505 52.037 -0.015 0.000 0.611 90 A CB -0.323 18.667 19.000 -0.016 0.000 0.835 90 A HN 0.414 nan 8.150 nan 0.000 0.443 91 E N 0.049 120.257 120.200 0.014 0.000 2.016 91 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 91 E C 0.720 177.335 176.600 0.026 0.000 0.985 91 E CA 0.892 57.303 56.400 0.018 0.000 0.802 91 E CB -0.259 29.452 29.700 0.019 0.000 0.762 91 E HN 0.433 nan 8.360 nan 0.000 0.448 92 N N 0.744 119.474 118.700 0.051 0.000 2.654 92 N HA -0.020 4.720 4.740 -0.000 0.000 0.204 92 N C 0.296 175.832 175.510 0.043 0.000 1.446 92 N CA 0.889 53.979 53.050 0.067 0.000 0.895 92 N CB -0.253 38.321 38.487 0.145 0.000 1.132 92 N HN 0.295 nan 8.380 nan 0.000 0.462 93 G N 0.911 109.721 108.800 0.016 0.000 2.390 93 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.299 93 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.299 93 G C 0.418 175.307 174.900 -0.018 0.000 1.002 93 G CA 0.200 45.299 45.100 -0.001 0.000 0.979 93 G HN 0.500 nan 8.290 nan 0.000 0.513 94 R N -1.028 119.444 120.500 -0.048 0.000 2.661 94 R HA 0.329 4.669 4.340 -0.000 0.000 0.429 94 R C 1.850 178.070 176.300 -0.132 0.000 1.044 94 R CA -0.494 55.547 56.100 -0.098 0.000 1.065 94 R CB 0.173 30.382 30.300 -0.151 0.000 1.377 94 R HN 0.367 nan 8.270 nan 0.000 0.600 95 L N 0.198 121.370 121.223 -0.085 0.000 2.141 95 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 95 L C 2.206 179.035 176.870 -0.068 0.000 1.094 95 L CA 1.787 56.580 54.840 -0.080 0.000 0.763 95 L CB -0.501 41.528 42.059 -0.050 0.000 0.908 95 L HN 0.305 nan 8.230 nan 0.000 0.437 96 T N -3.850 110.674 114.554 -0.050 0.000 3.219 96 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 96 T C 1.303 175.977 174.700 -0.044 0.000 1.178 96 T CA 0.847 62.927 62.100 -0.033 0.000 1.057 96 T CB -0.289 68.570 68.868 -0.016 0.000 0.919 96 T HN 0.256 nan 8.240 nan 0.000 0.545 97 N N 0.218 118.872 118.700 -0.077 0.000 2.266 97 N HA 0.041 4.781 4.740 -0.000 0.000 0.217 97 N C 1.993 177.444 175.510 -0.097 0.000 1.211 97 N CA 1.071 54.068 53.050 -0.089 0.000 0.881 97 N CB 0.332 38.734 38.487 -0.141 0.000 1.153 97 N HN 0.629 nan 8.380 nan 0.000 0.489 98 T N 0.386 114.873 114.554 -0.113 0.000 2.685 98 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 98 T C -0.942 173.731 174.700 -0.045 0.000 1.034 98 T CA 1.214 63.251 62.100 -0.105 0.000 1.149 98 T CB -1.150 67.655 68.868 -0.106 0.000 0.860 98 T HN 0.005 nan 8.240 nan 0.000 0.449 99 P HA -0.076 nan 4.420 nan 0.000 0.216 99 P C 1.787 179.108 177.300 0.034 0.000 1.157 99 P CA 1.959 65.062 63.100 0.005 0.000 0.880 99 P CB -0.531 31.172 31.700 0.006 0.000 0.791 100 A N -1.133 121.709 122.820 0.037 0.000 2.015 100 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 100 A C 2.388 180.041 177.584 0.114 0.000 1.163 100 A CA 1.367 53.455 52.037 0.085 0.000 0.646 100 A CB -1.538 17.519 19.000 0.096 0.000 0.806 100 A HN 0.116 nan 8.150 nan 0.000 0.448 101 V N 0.149 120.098 119.914 0.057 0.000 2.591 101 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 101 V C 2.216 178.415 176.094 0.175 0.000 1.053 101 V CA 1.661 64.011 62.300 0.083 0.000 1.068 101 V CB -0.373 31.435 31.823 -0.025 0.000 0.689 101 V HN 0.600 nan 8.190 nan 0.000 0.462 102 I N -0.646 119.997 120.570 0.122 0.000 2.235 102 I HA -0.151 4.019 4.170 -0.000 0.000 0.241 102 I C 2.679 178.917 176.117 0.202 0.000 1.085 102 I CA 1.415 62.798 61.300 0.139 0.000 1.378 102 I CB -0.877 37.145 38.000 0.037 0.000 1.076 102 I HN 0.331 nan 8.210 nan 0.000 0.415 103 S N 1.478 117.267 115.700 0.149 0.000 2.390 103 S HA -0.339 4.131 4.470 -0.000 0.000 0.234 103 S C 2.157 176.875 174.600 0.196 0.000 1.063 103 S CA 2.215 60.503 58.200 0.146 0.000 1.108 103 S CB -0.369 62.900 63.200 0.116 0.000 0.975 103 S HN 0.509 nan 8.310 nan 0.000 0.442 104 A N -0.457 122.510 122.820 0.245 0.000 2.016 104 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 104 A C 1.908 179.719 177.584 0.379 0.000 1.162 104 A CA 1.020 53.224 52.037 0.279 0.000 0.662 104 A CB -0.921 18.280 19.000 0.336 0.000 0.812 104 A HN 0.626 nan 8.150 nan 0.000 0.450 105 F N 1.490 121.613 119.950 0.289 0.000 2.120 105 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 105 F C 2.625 178.617 175.800 0.319 0.000 1.095 105 F CA 1.851 60.083 58.000 0.386 0.000 1.249 105 F CB -0.179 38.931 39.000 0.184 0.000 0.995 105 F HN 0.235 nan 8.300 nan 0.000 0.480 106 S N -0.679 115.273 115.700 0.420 0.000 2.336 106 S HA -0.133 4.337 4.470 -0.000 0.000 0.214 106 S C 1.164 175.854 174.600 0.150 0.000 1.032 106 S CA 1.237 59.591 58.200 0.257 0.000 1.001 106 S CB -1.101 62.204 63.200 0.176 0.000 0.953 106 S HN 0.453 nan 8.310 nan 0.000 0.430 111 V N 0.655 120.568 119.914 -0.003 0.000 3.432 111 V HA 0.289 4.409 4.120 -0.000 0.000 0.290 111 V C 1.289 177.303 176.094 -0.133 0.000 1.591 111 V CA 0.038 62.297 62.300 -0.069 0.000 1.069 111 V CB 0.019 31.778 31.823 -0.107 0.000 0.892 111 V HN 0.651 nan 8.190 nan 0.000 0.436 112 H N 0.138 119.180 119.070 -0.048 0.000 2.582 112 H HA 0.285 4.841 4.556 -0.000 0.000 0.269 112 H C 1.847 177.169 175.328 -0.011 0.000 0.962 112 H CA 0.661 56.691 56.048 -0.030 0.000 1.230 112 H CB 0.995 30.742 29.762 -0.024 0.000 1.445 112 H HN 0.386 nan 8.280 nan 0.000 0.528 113 R N -0.041 120.519 120.500 0.100 0.000 1.756 113 R HA 0.228 4.568 4.340 -0.000 0.000 0.130 113 R C 1.134 177.450 176.300 0.026 0.000 2.102 113 R CA 0.107 56.243 56.100 0.060 0.000 1.775 113 R CB -0.635 29.703 30.300 0.063 0.000 1.379 113 R HN 0.047 nan 8.270 nan 0.000 0.484 114 G N 1.087 109.901 108.800 0.024 0.000 2.712 114 G HA2 0.073 4.033 3.960 -0.000 0.000 0.258 114 G HA3 0.073 4.033 3.960 -0.000 0.000 0.258 114 G C -0.507 174.390 174.900 -0.005 0.000 1.241 114 G CA -0.223 44.883 45.100 0.010 0.000 0.923 114 G HN 0.301 nan 8.290 nan 0.000 0.548 115 E N -1.757 118.437 120.200 -0.009 0.000 2.299 115 E HA 0.401 4.751 4.350 -0.000 0.000 0.265 115 E C 0.068 176.659 176.600 -0.014 0.000 0.911 115 E CA -0.914 55.475 56.400 -0.018 0.000 0.789 115 E CB 2.346 32.033 29.700 -0.022 0.000 1.246 115 E HN 0.127 nan 8.360 nan 0.000 0.427 116 V N -0.114 119.789 119.914 -0.018 0.000 3.528 116 V HA 0.116 4.236 4.120 -0.000 0.000 0.294 116 V C -2.032 174.053 176.094 -0.016 0.000 1.404 116 V CA -0.544 61.748 62.300 -0.014 0.000 1.065 116 V CB -0.567 31.249 31.823 -0.013 0.000 0.904 116 V HN 0.533 nan 8.190 nan 0.000 0.435 117 P HA 0.103 nan 4.420 nan 0.000 0.265 117 P C -0.370 176.918 177.300 -0.020 0.000 1.187 117 P CA 0.421 63.508 63.100 -0.021 0.000 0.766 117 P CB 0.355 32.040 31.700 -0.025 0.000 0.820 118 C N 1.311 120.600 119.300 -0.019 0.000 2.562 118 C HA 0.565 5.025 4.460 -0.000 0.000 0.332 118 C C 1.082 176.060 174.990 -0.021 0.000 1.201 118 C CA -0.102 58.905 59.018 -0.018 0.000 1.803 118 C CB 1.371 29.104 27.740 -0.013 0.000 2.328 118 C HN 0.789 nan 8.230 nan 0.000 0.500 119 T N -0.037 114.504 114.554 -0.021 0.000 2.652 119 T HA 0.388 4.738 4.350 -0.000 0.000 0.319 119 T C -0.373 174.316 174.700 -0.018 0.000 1.029 119 T CA -0.303 61.783 62.100 -0.023 0.000 0.990 119 T CB 0.280 69.135 68.868 -0.022 0.000 1.098 119 T HN 0.440 nan 8.240 nan 0.000 0.520 120 V N 1.857 121.760 119.914 -0.017 0.000 2.313 120 V HA 0.509 4.629 4.120 -0.000 0.000 0.278 120 V C 0.598 176.686 176.094 -0.010 0.000 1.017 120 V CA 0.104 62.396 62.300 -0.013 0.000 0.823 120 V CB -0.030 31.786 31.823 -0.013 0.000 1.010 120 V HN 1.274 nan 8.190 nan 0.000 0.443 121 T N 1.629 116.178 114.554 -0.007 0.000 5.763 121 T HA -0.162 4.188 4.350 -0.000 0.000 0.272 121 T C 0.544 175.242 174.700 -0.004 0.000 2.201 121 T CA 0.897 62.994 62.100 -0.005 0.000 3.767 121 T CB -0.836 68.030 68.868 -0.004 0.000 0.548 121 T HN 0.969 nan 8.240 nan 0.000 0.569 122 T N -0.505 114.046 114.554 -0.005 0.000 2.589 122 T HA 0.821 5.171 4.350 -0.000 0.000 0.261 122 T C 0.489 175.186 174.700 -0.005 0.000 0.936 122 T CA 0.474 62.572 62.100 -0.004 0.000 1.202 122 T CB 0.805 69.671 68.868 -0.002 0.000 1.576 122 T HN 0.927 nan 8.240 nan 0.000 0.464 123 A N 1.311 124.129 122.820 -0.004 0.000 2.307 123 A HA 0.586 4.906 4.320 -0.000 0.000 0.271 123 A C 0.870 178.450 177.584 -0.006 0.000 1.188 123 A CA 0.231 52.266 52.037 -0.003 0.000 0.810 123 A CB -0.776 18.224 19.000 -0.000 0.000 1.123 123 A HN 1.699 nan 8.150 nan 0.000 0.509 124 S N -0.806 114.891 115.700 -0.004 0.000 2.499 124 S HA 0.453 4.923 4.470 -0.000 0.000 0.275 124 S C 0.741 175.337 174.600 -0.007 0.000 1.257 124 S CA -0.092 58.105 58.200 -0.005 0.000 1.050 124 S CB 1.173 64.372 63.200 -0.000 0.000 0.937 124 S HN 1.559 nan 8.310 nan 0.000 0.490 125 A N 4.202 127.014 122.820 -0.013 0.000 2.168 125 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 125 A C 1.270 178.846 177.584 -0.012 0.000 1.152 125 A CA -0.054 51.973 52.037 -0.017 0.000 0.716 125 A CB -0.927 18.057 19.000 -0.027 0.000 0.794 125 A HN 1.119 nan 8.150 nan 0.000 0.465 126 L N 0.970 122.189 121.223 -0.007 0.000 4.037 126 L HA -0.216 4.124 4.340 -0.000 0.000 0.495 126 L C -0.878 175.989 176.870 -0.005 0.000 1.050 126 L CA 0.038 54.876 54.840 -0.003 0.000 0.670 126 L CB -0.856 41.206 42.059 0.004 0.000 1.178 126 L HN 0.377 nan 8.230 nan 0.000 0.733 127 D N 1.645 122.039 120.400 -0.010 0.000 3.038 127 D HA 0.086 4.726 4.640 -0.000 0.000 0.243 127 D C 0.580 176.876 176.300 -0.008 0.000 1.245 127 D CA 0.010 54.002 54.000 -0.012 0.000 0.871 127 D CB 0.098 40.887 40.800 -0.019 0.000 1.089 127 D HN 0.506 nan 8.370 nan 0.000 0.464 128 E N 0.973 121.172 120.200 -0.001 0.000 2.126 128 E HA 0.017 4.367 4.350 -0.000 0.000 0.261 128 E C 0.557 177.158 176.600 0.002 0.000 1.180 128 E CA 0.187 56.589 56.400 0.003 0.000 1.055 128 E CB -0.650 29.057 29.700 0.010 0.000 1.088 128 E HN 0.323 nan 8.360 nan 0.000 0.444 129 T N -2.928 111.624 114.554 -0.003 0.000 2.838 129 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 129 T C 1.028 175.724 174.700 -0.007 0.000 1.113 129 T CA -0.532 61.567 62.100 -0.003 0.000 1.008 129 T CB 1.537 70.402 68.868 -0.004 0.000 1.259 129 T HN 0.127 nan 8.240 nan 0.000 0.520 130 T N -0.633 113.918 114.554 -0.005 0.000 3.148 130 T HA 0.358 4.708 4.350 -0.000 0.000 0.253 130 T C 0.439 175.132 174.700 -0.011 0.000 1.134 130 T CA -0.006 62.090 62.100 -0.008 0.000 1.051 130 T CB -0.509 68.358 68.868 -0.003 0.000 0.959 130 T HN 0.499 nan 8.240 nan 0.000 0.525 131 L N 2.093 123.310 121.223 -0.011 0.000 2.470 131 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 131 L C -0.149 176.712 176.870 -0.016 0.000 0.964 131 L CA -1.059 53.773 54.840 -0.012 0.000 0.839 131 L CB 2.438 44.492 42.059 -0.008 0.000 1.276 131 L HN 0.144 nan 8.230 nan 0.000 0.403 132 T N -1.226 113.316 114.554 -0.019 0.000 2.832 132 T HA 0.201 4.551 4.350 -0.000 0.000 0.296 132 T C 0.538 175.225 174.700 -0.022 0.000 0.968 132 T CA -0.258 61.828 62.100 -0.022 0.000 1.107 132 T CB 1.407 70.260 68.868 -0.024 0.000 0.916 132 T HN 0.809 nan 8.240 nan 0.000 0.517 133 E N 1.104 121.288 120.200 -0.027 0.000 2.586 133 E HA -0.196 4.154 4.350 -0.000 0.000 0.259 133 E C 0.113 176.698 176.600 -0.026 0.000 1.107 133 E CA 0.297 56.679 56.400 -0.031 0.000 0.754 133 E CB -0.953 28.729 29.700 -0.029 0.000 1.335 133 E HN 0.823 nan 8.360 nan 0.000 0.411 134 L N -0.228 120.982 121.223 -0.022 0.000 2.187 134 L HA 0.028 4.368 4.340 -0.000 0.000 0.197 134 L C 1.782 178.639 176.870 -0.020 0.000 1.090 134 L CA 0.827 55.659 54.840 -0.014 0.000 0.781 134 L CB -0.205 41.850 42.059 -0.007 0.000 0.956 134 L HN 0.067 nan 8.230 nan 0.000 0.463 135 K N 0.120 120.507 120.400 -0.022 0.000 2.546 135 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 135 K C 1.457 178.023 176.600 -0.056 0.000 1.028 135 K CA 0.609 56.880 56.287 -0.027 0.000 1.150 135 K CB -0.036 32.456 32.500 -0.013 0.000 0.876 135 K HN 0.439 nan 8.250 nan 0.000 0.508 136 T N -3.104 111.409 114.554 -0.069 0.000 3.023 136 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 136 T C 1.878 176.480 174.700 -0.164 0.000 1.093 136 T CA 0.372 62.416 62.100 -0.093 0.000 1.129 136 T CB -0.025 68.798 68.868 -0.075 0.000 0.899 136 T HN -0.068 nan 8.240 nan 0.000 0.491 137 V N 1.266 121.060 119.914 -0.200 0.000 2.403 137 V HA 0.236 4.356 4.120 -0.000 0.000 0.239 137 V C 2.461 178.190 176.094 -0.608 0.000 1.041 137 V CA 0.597 62.652 62.300 -0.409 0.000 1.051 137 V CB -0.541 31.111 31.823 -0.286 0.000 0.704 137 V HN 0.374 nan 8.190 nan 0.000 0.472 138 L N 0.073 121.154 121.223 -0.235 0.000 2.633 138 L HA -0.057 4.283 4.340 -0.000 0.000 0.235 138 L C 1.858 178.733 176.870 0.009 0.000 1.163 138 L CA 1.240 56.095 54.840 0.024 0.000 0.859 138 L CB -0.586 41.557 42.059 0.139 0.000 0.973 138 L HN 0.381 nan 8.230 nan 0.000 0.451 139 K N -0.849 119.489 120.400 -0.103 0.000 2.380 139 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 139 K C 1.599 178.151 176.600 -0.079 0.000 1.070 139 K CA 0.331 56.588 56.287 -0.050 0.000 1.040 139 K CB 0.626 33.102 32.500 -0.040 0.000 0.903 139 K HN 0.174 nan 8.250 nan 0.000 0.549 140 S N -0.222 115.359 115.700 -0.198 0.000 2.572 140 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 140 S C 0.848 175.355 174.600 -0.154 0.000 0.963 140 S CA -0.288 57.806 58.200 -0.177 0.000 0.939 140 S CB -0.194 62.879 63.200 -0.212 0.000 0.804 140 S HN 0.026 nan 8.310 nan 0.000 0.480 141 F N 1.483 121.433 119.950 0.001 0.000 2.743 141 F HA 0.450 4.977 4.527 -0.000 0.000 0.297 141 F C 1.201 177.001 175.800 0.001 0.000 1.131 141 F CA -0.488 57.512 58.000 0.001 0.000 1.426 141 F CB -0.245 38.756 39.000 0.001 0.000 1.116 141 F HN 0.226 nan 8.300 nan 0.000 0.583 142 L N -0.123 121.192 121.223 0.153 0.000 2.805 142 L HA 0.136 4.476 4.340 -0.000 0.000 0.237 142 L C 1.558 178.462 176.870 0.056 0.000 1.252 142 L CA 0.314 55.206 54.840 0.087 0.000 1.064 142 L CB -0.633 41.462 42.059 0.060 0.000 1.361 142 L HN 0.143 nan 8.230 nan 0.000 0.474 143 S N -1.995 113.743 115.700 0.064 0.000 2.741 143 S HA 0.083 4.553 4.470 -0.000 0.000 0.245 143 S C 1.604 176.234 174.600 0.050 0.000 1.083 143 S CA -0.444 57.779 58.200 0.038 0.000 0.873 143 S CB 0.343 63.548 63.200 0.009 0.000 0.814 143 S HN 0.259 nan 8.310 nan 0.000 0.476 144 K N 1.663 122.113 120.400 0.084 0.000 1.963 144 K HA 0.109 4.429 4.320 -0.000 0.000 0.216 144 K C 1.234 177.868 176.600 0.055 0.000 1.045 144 K CA 1.145 57.477 56.287 0.075 0.000 0.954 144 K CB -1.009 31.553 32.500 0.104 0.000 0.732 144 K HN 0.425 nan 8.250 nan 0.000 0.442 145 G N 2.180 111.017 108.800 0.063 0.000 2.389 145 G HA2 0.073 4.033 3.960 -0.000 0.000 0.287 145 G HA3 0.073 4.033 3.960 -0.000 0.000 0.287 145 G C -0.627 174.297 174.900 0.040 0.000 1.126 145 G CA -0.178 44.949 45.100 0.044 0.000 1.073 145 G HN 0.235 nan 8.290 nan 0.000 0.429 170 Y N 1.242 121.542 120.300 -0.000 0.000 2.436 170 Y HA 0.038 4.588 4.550 -0.000 0.000 0.336 170 Y C 1.050 176.949 175.900 -0.000 0.000 1.049 170 Y CA -0.621 57.479 58.100 -0.000 0.000 1.294 170 Y CB 0.508 38.968 38.460 -0.000 0.000 1.179 170 Y HN 0.221 nan 8.280 nan 0.000 0.520 171 V N 5.813 125.796 119.914 0.115 0.000 2.864 171 V HA -0.200 3.920 4.120 -0.000 0.000 0.275 171 V C -0.334 175.799 176.094 0.066 0.000 0.972 171 V CA 1.263 63.603 62.300 0.066 0.000 1.176 171 V CB -1.939 29.916 31.823 0.052 0.000 0.838 171 V HN 0.915 nan 8.190 nan 0.000 0.454 175 A N 1.895 124.723 122.820 0.012 0.000 2.067 175 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 175 A C 1.751 179.341 177.584 0.010 0.000 1.158 175 A CA 1.280 53.323 52.037 0.010 0.000 0.661 175 A CB -0.522 18.484 19.000 0.010 0.000 0.801 175 A HN 0.556 nan 8.150 nan 0.000 0.452 176 K N -0.323 120.086 120.400 0.014 0.000 2.437 176 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 176 K C 0.997 177.604 176.600 0.013 0.000 1.024 176 K CA 0.866 57.161 56.287 0.014 0.000 1.148 176 K CB 0.219 32.730 32.500 0.018 0.000 0.860 176 K HN 0.669 nan 8.250 nan 0.000 0.515 177 T N -1.774 112.787 114.554 0.011 0.000 3.056 177 T HA -0.027 4.323 4.350 -0.000 0.000 0.243 177 T C 1.564 176.267 174.700 0.005 0.000 0.995 177 T CA -0.201 61.904 62.100 0.009 0.000 1.091 177 T CB -0.025 68.848 68.868 0.009 0.000 0.990 177 T HN 0.125 nan 8.240 nan 0.000 0.464 178 K N 1.063 121.465 120.400 0.003 0.000 2.442 178 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 178 K C 1.647 178.248 176.600 0.002 0.000 1.044 178 K CA 0.677 56.965 56.287 0.001 0.000 0.948 178 K CB -0.478 32.022 32.500 0.000 0.000 0.762 178 K HN 0.247 nan 8.250 nan 0.000 0.472 179 I N 1.168 121.740 120.570 0.004 0.000 3.564 179 I HA -0.114 4.056 4.170 -0.000 0.000 0.294 179 I C 1.105 177.224 176.117 0.004 0.000 1.289 179 I CA 0.759 62.062 61.300 0.004 0.000 1.325 179 I CB 0.250 38.254 38.000 0.005 0.000 1.039 179 I HN 0.149 nan 8.210 nan 0.000 0.474 180 Q N -1.084 118.719 119.800 0.004 0.000 2.471 180 Q HA 0.138 4.478 4.340 -0.000 0.000 0.259 180 Q C 1.694 177.696 176.000 0.002 0.000 0.850 180 Q CA 0.014 55.819 55.803 0.003 0.000 0.981 180 Q CB -0.019 28.722 28.738 0.005 0.000 1.180 180 Q HN 0.096 nan 8.270 nan 0.000 0.571 181 K N 0.848 121.249 120.400 0.002 0.000 2.006 181 K HA -0.118 4.202 4.320 -0.000 0.000 0.231 181 K C 0.367 176.967 176.600 0.000 0.000 0.989 181 K CA 0.912 57.200 56.287 0.001 0.000 1.076 181 K CB -0.521 31.980 32.500 0.001 0.000 0.715 181 K HN 0.142 nan 8.250 nan 0.000 0.490 182 L N 2.614 123.836 121.223 -0.001 0.000 2.389 182 L HA 0.103 4.443 4.340 -0.000 0.000 0.265 182 L C -0.754 176.115 176.870 -0.002 0.000 1.167 182 L CA 0.059 54.898 54.840 -0.003 0.000 1.045 182 L CB -0.154 41.903 42.059 -0.004 0.000 1.351 182 L HN 0.360 nan 8.230 nan 0.000 0.419 183 S N 1.853 117.553 115.700 -0.001 0.000 2.592 183 S HA 0.764 5.234 4.470 -0.000 0.000 0.275 183 S C -0.375 174.225 174.600 -0.000 0.000 1.169 183 S CA -0.997 57.202 58.200 -0.001 0.000 0.958 183 S CB 2.914 66.114 63.200 0.001 0.000 1.095 183 S HN 0.620 nan 8.310 nan 0.000 0.471 184 R N 0.427 120.926 120.500 -0.000 0.000 4.122 184 R HA 0.003 4.343 4.340 -0.000 0.000 0.238 184 R C 0.046 176.346 176.300 -0.000 0.000 0.241 184 R CA 1.445 57.545 56.100 0.000 0.000 0.858 184 R CB -1.653 28.648 30.300 0.001 0.000 1.064 184 R HN 1.375 nan 8.270 nan 0.000 0.528 188 E N 1.474 121.674 120.200 -0.000 0.000 2.058 188 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 188 E C 0.871 177.470 176.600 -0.000 0.000 0.997 188 E CA 1.196 57.596 56.400 -0.001 0.000 0.801 188 E CB 0.027 29.726 29.700 -0.001 0.000 0.746 188 E HN 0.257 nan 8.360 nan 0.000 0.450 189 I N 0.000 120.570 120.570 0.000 0.000 2.984 189 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 189 I CA 0.000 61.300 61.300 0.001 0.000 1.566 189 I CB 0.000 38.001 38.000 0.001 0.000 1.214 189 I HN 0.000 nan 8.210 nan 0.000 0.494