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 3fk9_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRVTNCIVV DHDQVLLLQK PRRGWWVAPG GKMEAGESIL ETVKREYWEE DATA SEQUENCE TGITVKNPEL KGIFSMVIFD EGKIVSEWML FTFKATEHEG EMLKQSPEGK DATA SEQUENCE LEWKKKDEVL ELPMAAGDKW IFKHVLHSDR LLYGTFHYTP DFELLSYRLD DATA SEQUENCE PEP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.972 176.870 0.170 0.000 1.165 1 L CA 0.000 54.937 54.840 0.161 0.000 0.813 1 L CB 0.000 42.149 42.059 0.150 0.000 0.961 2 Q N 3.826 123.752 119.800 0.210 0.000 2.195 2 Q HA 0.690 5.030 4.340 -0.000 0.000 0.250 2 Q C -1.142 175.026 176.000 0.279 0.000 0.988 2 Q CA -1.036 54.882 55.803 0.192 0.000 0.911 2 Q CB 2.120 30.925 28.738 0.111 0.000 1.258 2 Q HN 0.674 nan 8.270 nan 0.000 0.475 3 R N 0.834 121.491 120.500 0.263 0.000 2.422 3 R HA 0.461 4.801 4.340 -0.000 0.000 0.307 3 R C -1.263 175.247 176.300 0.350 0.000 1.004 3 R CA -0.444 55.870 56.100 0.357 0.000 0.882 3 R CB 2.022 32.550 30.300 0.380 0.000 1.164 3 R HN 0.406 nan 8.270 nan 0.000 0.489 4 V N 2.182 122.330 119.914 0.390 0.000 2.532 4 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 4 V C 0.418 176.766 176.094 0.422 0.000 1.041 4 V CA -0.606 61.898 62.300 0.340 0.000 0.926 4 V CB 1.869 33.880 31.823 0.313 0.000 0.992 4 V HN 0.856 nan 8.190 nan 0.000 0.457 5 T N 1.714 116.485 114.554 0.361 0.000 2.887 5 T HA 0.666 5.016 4.350 -0.000 0.000 0.288 5 T C -0.695 174.197 174.700 0.321 0.000 1.021 5 T CA -0.851 61.498 62.100 0.416 0.000 1.000 5 T CB 1.836 70.924 68.868 0.367 0.000 1.034 5 T HN 0.909 nan 8.240 nan 0.000 0.467 6 N N -0.470 118.445 118.700 0.360 0.000 2.774 6 N HA 0.610 5.350 4.740 -0.000 0.000 0.264 6 N C -1.792 173.918 175.510 0.334 0.000 1.415 6 N CA -1.086 52.147 53.050 0.306 0.000 0.815 6 N CB 1.975 40.608 38.487 0.244 0.000 1.514 6 N HN 0.704 nan 8.380 nan 0.000 0.523 7 C N 0.988 120.474 119.300 0.309 0.000 2.547 7 C HA 0.570 5.029 4.460 -0.000 0.000 0.313 7 C C -0.698 174.407 174.990 0.191 0.000 1.191 7 C CA -0.551 58.582 59.018 0.191 0.000 1.474 7 C CB -0.005 27.661 27.740 -0.124 0.000 2.081 7 C HN 0.688 nan 8.230 nan 0.000 0.476 8 I N 5.955 126.602 120.570 0.127 0.000 2.291 8 I HA 0.274 4.443 4.170 -0.000 0.000 0.290 8 I C -0.191 175.992 176.117 0.110 0.000 1.050 8 I CA -0.030 61.352 61.300 0.137 0.000 1.245 8 I CB 1.103 39.151 38.000 0.081 0.000 1.405 8 I HN 0.332 nan 8.210 nan 0.000 0.478 9 V N 7.929 127.915 119.914 0.119 0.000 2.348 9 V HA 0.203 4.322 4.120 -0.000 0.000 0.270 9 V C 0.188 176.440 176.094 0.265 0.000 1.037 9 V CA -0.578 61.807 62.300 0.142 0.000 0.872 9 V CB 1.316 33.196 31.823 0.096 0.000 1.002 9 V HN 0.345 nan 8.190 nan 0.000 0.464 10 V N 4.416 124.467 119.914 0.229 0.000 2.364 10 V HA 0.388 4.508 4.120 -0.000 0.000 0.272 10 V C -0.187 176.048 176.094 0.236 0.000 1.036 10 V CA -0.319 62.121 62.300 0.233 0.000 0.880 10 V CB 1.485 33.380 31.823 0.120 0.000 0.991 10 V HN 0.849 nan 8.190 nan 0.000 0.460 11 D N 3.442 124.009 120.400 0.278 0.000 2.481 11 D HA 0.257 4.897 4.640 -0.000 0.000 0.246 11 D C 0.458 176.816 176.300 0.096 0.000 1.109 11 D CA -0.405 53.686 54.000 0.151 0.000 0.845 11 D CB 0.497 41.369 40.800 0.120 0.000 1.160 11 D HN 0.709 nan 8.370 nan 0.000 0.534 12 H N 3.359 122.422 119.070 -0.013 0.000 2.445 12 H HA -0.248 4.308 4.556 -0.000 0.000 0.322 12 H C -0.115 175.205 175.328 -0.013 0.000 1.053 12 H CA 1.122 57.153 56.048 -0.029 0.000 1.109 12 H CB -0.584 29.137 29.762 -0.069 0.000 1.546 12 H HN 0.635 nan 8.280 nan 0.000 0.397 13 D N -0.582 119.865 120.400 0.077 0.000 3.090 13 D HA -0.158 4.482 4.640 -0.000 0.000 0.215 13 D C -0.081 176.274 176.300 0.092 0.000 1.140 13 D CA 1.561 55.604 54.000 0.071 0.000 0.937 13 D CB -0.438 40.397 40.800 0.058 0.000 1.108 13 D HN 0.741 nan 8.370 nan 0.000 0.420 14 Q N -0.779 119.105 119.800 0.141 0.000 2.394 14 Q HA 0.700 5.040 4.340 -0.000 0.000 0.273 14 Q C -0.901 175.364 176.000 0.441 0.000 1.089 14 Q CA -1.044 54.902 55.803 0.239 0.000 0.812 14 Q CB 2.807 31.674 28.738 0.215 0.000 1.353 14 Q HN 0.009 nan 8.270 nan 0.000 0.438 15 V N 2.385 122.534 119.914 0.392 0.000 2.540 15 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 15 V C -0.844 175.296 176.094 0.076 0.000 1.035 15 V CA -0.863 61.605 62.300 0.280 0.000 0.873 15 V CB 1.567 33.473 31.823 0.138 0.000 0.992 15 V HN 0.588 nan 8.190 nan 0.000 0.428 16 L N 6.637 127.679 121.223 -0.302 0.000 2.313 16 L HA 0.552 4.891 4.340 -0.000 0.000 0.282 16 L C -0.551 176.183 176.870 -0.226 0.000 1.092 16 L CA 0.789 55.186 54.840 -0.738 0.000 0.831 16 L CB -0.038 41.272 42.059 -1.248 0.000 1.159 16 L HN 0.554 nan 8.230 nan 0.000 0.442 17 L N 4.958 126.112 121.223 -0.115 0.000 2.303 17 L HA 0.607 4.946 4.340 -0.000 0.000 0.256 17 L C -1.073 175.888 176.870 0.151 0.000 1.034 17 L CA -0.947 53.958 54.840 0.108 0.000 0.832 17 L CB 2.171 44.365 42.059 0.224 0.000 1.403 17 L HN 0.514 nan 8.230 nan 0.000 0.419 18 L N 1.214 122.520 121.223 0.139 0.000 2.385 18 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 18 L C -0.914 175.776 176.870 -0.300 0.000 0.990 18 L CA -0.168 54.622 54.840 -0.083 0.000 0.821 18 L CB 1.927 43.913 42.059 -0.121 0.000 1.279 18 L HN 0.618 nan 8.230 nan 0.000 0.412 19 Q N 4.474 123.838 119.800 -0.727 0.000 2.290 19 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 19 Q C -0.976 174.689 176.000 -0.559 0.000 0.941 19 Q CA -0.707 54.442 55.803 -1.090 0.000 0.912 19 Q CB 1.377 29.044 28.738 -1.785 0.000 1.244 19 Q HN 0.586 nan 8.270 nan 0.000 0.441 20 K N 4.191 124.347 120.400 -0.407 0.000 2.258 20 K HA 0.241 4.561 4.320 -0.000 0.000 0.264 20 K C -2.360 174.083 176.600 -0.262 0.000 1.007 20 K CA -1.525 54.595 56.287 -0.277 0.000 0.941 20 K CB 0.297 32.663 32.500 -0.223 0.000 0.966 20 K HN 0.463 nan 8.250 nan 0.000 0.480 21 P HA 0.004 nan 4.420 nan 0.000 0.265 21 P C -0.708 176.494 177.300 -0.164 0.000 1.193 21 P CA 0.281 63.276 63.100 -0.175 0.000 0.765 21 P CB 0.592 32.203 31.700 -0.147 0.000 0.823 22 R N 1.179 121.595 120.500 -0.139 0.000 3.647 22 R HA -0.127 4.212 4.340 -0.000 0.000 0.364 22 R C 0.362 176.596 176.300 -0.110 0.000 1.114 22 R CA 0.800 56.831 56.100 -0.115 0.000 0.896 22 R CB -2.728 27.499 30.300 -0.122 0.000 1.558 22 R HN 0.736 nan 8.270 nan 0.000 0.497 23 R N -1.022 119.405 120.500 -0.122 0.000 3.158 23 R HA -0.203 4.137 4.340 -0.000 0.000 0.244 23 R C 0.792 177.036 176.300 -0.093 0.000 0.900 23 R CA 2.493 58.531 56.100 -0.104 0.000 0.618 23 R CB -2.746 27.532 30.300 -0.036 0.000 1.061 23 R HN 0.846 nan 8.270 nan 0.000 0.471 24 G N -0.486 108.219 108.800 -0.159 0.000 2.574 24 G HA2 0.593 4.552 3.960 -0.000 0.000 0.248 24 G HA3 0.593 4.552 3.960 -0.000 0.000 0.248 24 G C 0.109 174.999 174.900 -0.016 0.000 1.422 24 G CA -0.438 44.569 45.100 -0.154 0.000 1.051 24 G HN 0.632 nan 8.290 nan 0.000 0.560 25 W N -0.795 120.420 121.300 -0.141 0.000 2.148 25 W HA 0.358 5.018 4.660 -0.001 0.000 0.347 25 W C -0.499 175.916 176.519 -0.173 0.000 1.288 25 W CA -1.309 55.984 57.345 -0.086 0.000 1.252 25 W CB -0.145 29.278 29.460 -0.061 0.000 1.156 25 W HN 0.259 nan 8.180 nan 0.000 0.580 26 W N 1.934 123.302 121.300 0.115 0.000 2.417 26 W HA 0.467 5.126 4.660 -0.001 0.000 0.317 26 W C 0.011 176.536 176.519 0.009 0.000 1.121 26 W CA -0.545 56.800 57.345 -0.000 0.000 1.208 26 W CB 0.889 30.293 29.460 -0.094 0.000 1.253 26 W HN 0.115 nan 8.180 nan 0.000 0.533 27 V N 0.268 120.321 119.914 0.232 0.000 3.102 27 V HA 0.915 5.035 4.120 -0.000 0.000 0.312 27 V C -0.171 176.080 176.094 0.261 0.000 1.135 27 V CA -1.886 60.548 62.300 0.224 0.000 1.022 27 V CB 0.990 32.892 31.823 0.131 0.000 1.056 27 V HN 0.669 nan 8.190 nan 0.000 0.436 28 A N 2.551 125.573 122.820 0.338 0.000 2.401 28 A HA 0.784 5.104 4.320 -0.000 0.000 0.259 28 A C -2.334 175.350 177.584 0.167 0.000 1.103 28 A CA -1.294 50.918 52.037 0.293 0.000 0.789 28 A CB -0.420 18.752 19.000 0.287 0.000 1.035 28 A HN 0.823 nan 8.150 nan 0.000 0.491 29 P HA 0.514 nan 4.420 nan 0.000 0.272 29 P C 0.638 177.988 177.300 0.083 0.000 1.230 29 P CA 0.597 63.658 63.100 -0.065 0.000 0.788 29 P CB 1.136 32.565 31.700 -0.451 0.000 0.949 30 G N -0.900 107.922 108.800 0.036 0.000 2.399 30 G HA2 0.560 4.520 3.960 -0.000 0.000 0.256 30 G HA3 0.560 4.520 3.960 -0.000 0.000 0.256 30 G C -0.926 174.021 174.900 0.077 0.000 1.236 30 G CA 0.142 45.318 45.100 0.128 0.000 0.914 30 G HN 0.821 nan 8.290 nan 0.000 0.482 31 G N -2.461 106.405 108.800 0.110 0.000 2.315 31 G HA2 0.731 4.691 3.960 -0.000 0.000 0.294 31 G HA3 0.731 4.691 3.960 -0.000 0.000 0.294 31 G C -0.722 174.246 174.900 0.113 0.000 1.300 31 G CA 0.655 45.805 45.100 0.084 0.000 0.843 31 G HN 1.710 nan 8.290 nan 0.000 0.527 32 K N 0.091 120.544 120.400 0.089 0.000 2.174 32 K HA 0.747 5.067 4.320 -0.000 0.000 0.275 32 K C 0.803 177.465 176.600 0.103 0.000 1.015 32 K CA -0.347 56.005 56.287 0.108 0.000 0.933 32 K CB 0.429 32.974 32.500 0.075 0.000 1.025 32 K HN 0.644 nan 8.250 nan 0.000 0.463 33 M N 2.694 122.370 119.600 0.127 0.000 2.260 33 M HA 0.051 4.531 4.480 -0.000 0.000 0.348 33 M C 0.197 176.540 176.300 0.072 0.000 1.342 33 M CA 0.631 55.989 55.300 0.096 0.000 1.040 33 M CB 0.124 32.790 32.600 0.110 0.000 1.810 33 M HN 0.700 nan 8.290 nan 0.000 0.453 34 E N 1.362 121.593 120.200 0.052 0.000 2.280 34 E HA 0.517 4.867 4.350 -0.000 0.000 0.264 34 E C -0.260 176.362 176.600 0.037 0.000 1.064 34 E CA -0.796 55.629 56.400 0.042 0.000 0.900 34 E CB 1.049 30.770 29.700 0.035 0.000 1.123 34 E HN 0.759 nan 8.360 nan 0.000 0.418 35 A N 0.826 123.666 122.820 0.033 0.000 2.540 35 A HA 0.367 4.687 4.320 -0.000 0.000 0.239 35 A C 1.224 178.821 177.584 0.022 0.000 1.061 35 A CA 0.812 52.867 52.037 0.030 0.000 0.758 35 A CB -0.583 18.433 19.000 0.027 0.000 0.991 35 A HN 0.819 nan 8.150 nan 0.000 0.502 36 G N 1.286 110.098 108.800 0.019 0.000 2.336 36 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.233 36 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.233 36 G C 0.197 175.100 174.900 0.006 0.000 1.053 36 G CA 0.441 45.549 45.100 0.012 0.000 0.625 36 G HN 0.908 nan 8.290 nan 0.000 0.511 37 E N 1.535 121.739 120.200 0.007 0.000 2.404 37 E HA 0.432 4.782 4.350 -0.000 0.000 0.261 37 E C 0.880 177.473 176.600 -0.011 0.000 1.074 37 E CA 0.418 56.817 56.400 -0.002 0.000 0.917 37 E CB 0.875 30.577 29.700 0.003 0.000 0.965 37 E HN 0.591 nan 8.360 nan 0.000 0.433 38 S N 1.463 117.151 115.700 -0.020 0.000 2.632 38 S HA 0.114 4.583 4.470 -0.000 0.000 0.271 38 S C 1.362 175.934 174.600 -0.046 0.000 1.260 38 S CA -0.676 57.503 58.200 -0.034 0.000 1.010 38 S CB 0.502 63.688 63.200 -0.023 0.000 0.965 38 S HN 0.619 nan 8.310 nan 0.000 0.534 39 I N -0.066 120.456 120.570 -0.079 0.000 2.248 39 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 39 I C 2.133 178.234 176.117 -0.026 0.000 1.107 39 I CA 1.392 62.658 61.300 -0.057 0.000 1.373 39 I CB -0.612 37.286 38.000 -0.169 0.000 1.055 39 I HN 0.561 nan 8.210 nan 0.000 0.418 40 L N 1.176 122.395 121.223 -0.005 0.000 2.056 40 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 40 L C 2.473 179.245 176.870 -0.163 0.000 1.078 40 L CA 1.811 56.581 54.840 -0.118 0.000 0.749 40 L CB -0.714 41.350 42.059 0.008 0.000 0.901 40 L HN 0.247 nan 8.230 nan 0.000 0.433 41 E N -1.313 118.836 120.200 -0.084 0.000 2.077 41 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 41 E C 1.940 178.505 176.600 -0.058 0.000 0.989 41 E CA 1.778 58.139 56.400 -0.064 0.000 0.800 41 E CB -0.161 29.518 29.700 -0.036 0.000 0.746 41 E HN 0.506 nan 8.360 nan 0.000 0.452 42 T N 0.560 115.084 114.554 -0.051 0.000 2.652 42 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 42 T C 1.987 176.671 174.700 -0.027 0.000 1.039 42 T CA 1.255 63.346 62.100 -0.014 0.000 1.153 42 T CB -0.451 68.426 68.868 0.016 0.000 0.863 42 T HN 0.035 nan 8.240 nan 0.000 0.428 43 V N 1.302 121.130 119.914 -0.144 0.000 2.407 43 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 43 V C 2.305 178.362 176.094 -0.063 0.000 1.055 43 V CA 1.829 64.025 62.300 -0.175 0.000 1.049 43 V CB -0.404 31.050 31.823 -0.616 0.000 0.662 43 V HN 0.475 nan 8.190 nan 0.000 0.455 44 K N -0.462 119.877 120.400 -0.100 0.000 2.057 44 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 44 K C 2.388 179.065 176.600 0.128 0.000 1.050 44 K CA 1.657 57.946 56.287 0.005 0.000 0.935 44 K CB -0.294 32.176 32.500 -0.050 0.000 0.715 44 K HN 0.418 nan 8.250 nan 0.000 0.439 45 R N 1.259 121.814 120.500 0.093 0.000 2.062 45 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 45 R C 1.848 178.294 176.300 0.244 0.000 1.128 45 R CA 1.315 57.515 56.100 0.167 0.000 0.960 45 R CB 0.100 30.456 30.300 0.094 0.000 0.855 45 R HN 0.077 nan 8.270 nan 0.000 0.432 46 E N -0.074 120.222 120.200 0.159 0.000 2.072 46 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 46 E C 1.753 178.428 176.600 0.125 0.000 0.985 46 E CA 1.105 57.579 56.400 0.124 0.000 0.801 46 E CB -0.487 29.271 29.700 0.096 0.000 0.750 46 E HN 0.418 nan 8.360 nan 0.000 0.452 47 Y N -0.118 120.220 120.300 0.063 0.000 2.128 47 Y HA -0.266 4.283 4.550 -0.000 0.000 0.284 47 Y C 2.318 178.263 175.900 0.074 0.000 1.154 47 Y CA 2.061 60.190 58.100 0.049 0.000 1.149 47 Y CB -0.395 38.089 38.460 0.039 0.000 0.976 47 Y HN 0.140 nan 8.280 nan 0.000 0.505 48 W N 1.547 122.931 121.300 0.140 0.000 2.358 48 W HA -0.186 4.474 4.660 -0.001 0.000 0.303 48 W C 2.062 178.577 176.519 -0.007 0.000 1.208 48 W CA 2.375 59.764 57.345 0.074 0.000 1.274 48 W CB -0.316 29.189 29.460 0.074 0.000 1.138 48 W HN 0.146 nan 8.180 nan 0.000 0.515 49 E N -0.245 119.887 120.200 -0.113 0.000 2.047 49 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 49 E C 2.018 178.397 176.600 -0.369 0.000 0.987 49 E CA 1.558 57.758 56.400 -0.334 0.000 0.799 49 E CB -0.407 29.275 29.700 -0.031 0.000 0.752 49 E HN 0.423 nan 8.360 nan 0.000 0.449 50 E N -0.341 119.698 120.200 -0.269 0.000 2.150 50 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 50 E C 1.985 178.373 176.600 -0.353 0.000 0.985 50 E CA 1.660 57.888 56.400 -0.287 0.000 0.814 50 E CB 0.138 29.676 29.700 -0.269 0.000 0.752 50 E HN 0.327 nan 8.360 nan 0.000 0.466 51 T N -5.013 109.290 114.554 -0.419 0.000 2.958 51 T HA 0.313 4.662 4.350 -0.000 0.000 0.256 51 T C 1.459 175.986 174.700 -0.289 0.000 0.983 51 T CA 0.678 62.556 62.100 -0.371 0.000 0.924 51 T CB 1.116 69.693 68.868 -0.485 0.000 1.136 51 T HN 0.213 nan 8.240 nan 0.000 0.506 52 G N 1.533 110.072 108.800 -0.435 0.000 2.199 52 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 52 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 52 G C 0.001 174.900 174.900 -0.002 0.000 0.982 52 G CA 0.224 45.111 45.100 -0.355 0.000 0.632 52 G HN 0.660 nan 8.290 nan 0.000 0.529 53 I N 1.342 121.985 120.570 0.121 0.000 2.498 53 I HA 0.438 4.608 4.170 -0.000 0.000 0.301 53 I C 0.111 176.544 176.117 0.528 0.000 0.984 53 I CA -0.593 60.917 61.300 0.350 0.000 1.204 53 I CB 1.958 40.148 38.000 0.317 0.000 1.362 53 I HN -0.018 nan 8.210 nan 0.000 0.471 54 T N 5.391 120.203 114.554 0.429 0.000 2.753 54 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 54 T C -0.182 174.650 174.700 0.220 0.000 0.981 54 T CA -0.507 61.774 62.100 0.302 0.000 0.956 54 T CB 0.825 69.799 68.868 0.177 0.000 0.936 54 T HN 0.396 nan 8.240 nan 0.000 0.463 55 V N 2.633 122.619 119.914 0.120 0.000 2.555 55 V HA 0.477 4.596 4.120 -0.000 0.000 0.286 55 V C 0.966 177.076 176.094 0.026 0.000 1.044 55 V CA -0.493 61.818 62.300 0.019 0.000 1.026 55 V CB 1.071 32.762 31.823 -0.220 0.000 0.981 55 V HN 0.514 nan 8.190 nan 0.000 0.480 56 K N 2.876 123.306 120.400 0.050 0.000 2.017 56 K HA 0.159 4.479 4.320 -0.000 0.000 0.207 56 K C 0.578 177.187 176.600 0.016 0.000 1.035 56 K CA 1.218 57.526 56.287 0.034 0.000 0.947 56 K CB -0.192 32.330 32.500 0.037 0.000 0.749 56 K HN 0.787 nan 8.250 nan 0.000 0.443 57 N N 1.698 120.413 118.700 0.025 0.000 2.844 57 N HA 0.215 4.955 4.740 -0.000 0.000 0.268 57 N C -2.629 172.913 175.510 0.054 0.000 1.574 57 N CA -1.031 52.037 53.050 0.030 0.000 0.838 57 N CB 1.480 39.986 38.487 0.030 0.000 1.177 57 N HN 0.102 nan 8.380 nan 0.000 0.495 58 P HA 0.158 nan 4.420 nan 0.000 0.272 58 P C -0.507 176.957 177.300 0.273 0.000 1.223 58 P CA 0.193 63.368 63.100 0.126 0.000 0.784 58 P CB 1.531 33.229 31.700 -0.003 0.000 0.923 59 E N 0.656 121.047 120.200 0.319 0.000 2.272 59 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 59 E C -0.761 175.831 176.600 -0.013 0.000 0.877 59 E CA -1.211 55.310 56.400 0.202 0.000 0.755 59 E CB 1.883 31.628 29.700 0.075 0.000 1.192 59 E HN 0.269 nan 8.360 nan 0.000 0.422 60 L N 3.017 124.004 121.223 -0.393 0.000 2.499 60 L HA 0.008 4.348 4.340 -0.000 0.000 0.273 60 L C 0.425 177.078 176.870 -0.361 0.000 1.195 60 L CA 0.882 55.255 54.840 -0.778 0.000 0.882 60 L CB 0.253 41.898 42.059 -0.689 0.000 1.133 60 L HN 0.491 nan 8.230 nan 0.000 0.483 61 K N 3.374 123.581 120.400 -0.322 0.000 2.544 61 K HA 0.409 4.728 4.320 -0.000 0.000 0.213 61 K C 0.143 176.589 176.600 -0.257 0.000 1.392 61 K CA 0.526 56.699 56.287 -0.190 0.000 0.980 61 K CB 1.150 33.621 32.500 -0.049 0.000 1.177 61 K HN 0.655 nan 8.250 nan 0.000 0.570 62 G N 1.466 110.074 108.800 -0.321 0.000 2.732 62 G HA2 0.587 4.547 3.960 -0.000 0.000 0.295 62 G HA3 0.587 4.547 3.960 -0.000 0.000 0.295 62 G C -1.329 173.029 174.900 -0.904 0.000 1.456 62 G CA -0.436 44.301 45.100 -0.605 0.000 1.050 62 G HN -0.067 nan 8.290 nan 0.000 0.525 63 I N 2.040 121.882 120.570 -1.213 0.000 2.411 63 I HA 0.527 4.697 4.170 -0.000 0.000 0.284 63 I C -1.034 174.497 176.117 -0.977 0.000 1.012 63 I CA -0.628 60.168 61.300 -0.841 0.000 1.119 63 I CB 1.160 38.962 38.000 -0.330 0.000 1.261 63 I HN 0.271 nan 8.210 nan 0.000 0.448 64 F N 2.673 122.505 119.950 -0.196 0.000 2.551 64 F HA 0.606 5.132 4.527 -0.001 0.000 0.316 64 F C 0.399 176.097 175.800 -0.169 0.000 1.089 64 F CA -0.929 57.014 58.000 -0.095 0.000 0.915 64 F CB 1.868 40.931 39.000 0.105 0.000 1.186 64 F HN 0.184 nan 8.300 nan 0.000 0.456 65 S N 4.143 119.865 115.700 0.036 0.000 2.422 65 S HA 0.531 5.000 4.470 -0.000 0.000 0.298 65 S C -0.288 174.233 174.600 -0.131 0.000 1.118 65 S CA -0.719 57.429 58.200 -0.085 0.000 1.083 65 S CB 0.438 63.592 63.200 -0.077 0.000 0.971 65 S HN 0.350 nan 8.310 nan 0.000 0.478 66 M N 3.571 122.921 119.600 -0.418 0.000 2.157 66 M HA 0.462 4.942 4.480 -0.000 0.000 0.354 66 M C -0.749 175.111 176.300 -0.733 0.000 1.170 66 M CA -0.552 54.344 55.300 -0.673 0.000 1.060 66 M CB 0.907 32.648 32.600 -1.432 0.000 1.615 66 M HN 0.221 nan 8.290 nan 0.000 0.460 67 V N 4.894 124.566 119.914 -0.402 0.000 2.588 67 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 67 V C -0.112 175.971 176.094 -0.019 0.000 1.042 67 V CA -0.682 61.471 62.300 -0.244 0.000 0.877 67 V CB 2.535 34.095 31.823 -0.437 0.000 0.996 67 V HN 0.740 nan 8.190 nan 0.000 0.425 68 I N 4.622 125.271 120.570 0.131 0.000 2.331 68 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 68 I C -0.868 175.352 176.117 0.171 0.000 0.998 68 I CA -0.158 61.244 61.300 0.170 0.000 1.267 68 I CB 1.079 39.181 38.000 0.170 0.000 1.386 68 I HN 0.494 nan 8.210 nan 0.000 0.476 69 F N 5.809 125.793 119.950 0.057 0.000 2.467 69 F HA 0.470 4.996 4.527 -0.001 0.000 0.336 69 F C -0.507 175.332 175.800 0.065 0.000 1.123 69 F CA -0.265 57.781 58.000 0.077 0.000 0.964 69 F CB 1.124 40.209 39.000 0.141 0.000 1.136 69 F HN 0.340 nan 8.300 nan 0.000 0.447 70 D N 3.709 124.050 120.400 -0.099 0.000 2.977 70 D HA 0.362 5.001 4.640 -0.000 0.000 0.220 70 D C -0.254 176.000 176.300 -0.077 0.000 1.267 70 D CA 0.893 54.889 54.000 -0.007 0.000 0.884 70 D CB 1.728 42.527 40.800 -0.001 0.000 1.667 70 D HN 0.800 nan 8.370 nan 0.000 0.536 71 E N 1.282 121.491 120.200 0.015 0.000 2.360 71 E HA -0.052 4.298 4.350 -0.000 0.000 0.238 71 E C 1.230 177.819 176.600 -0.018 0.000 1.186 71 E CA 1.778 58.182 56.400 0.007 0.000 0.719 71 E CB -2.532 27.158 29.700 -0.016 0.000 1.236 71 E HN 1.862 nan 8.360 nan 0.000 0.386 72 G N -3.280 105.552 108.800 0.052 0.000 2.220 72 G HA2 0.148 4.107 3.960 -0.000 0.000 0.269 72 G HA3 0.148 4.107 3.960 -0.000 0.000 0.269 72 G C 0.735 175.476 174.900 -0.264 0.000 0.977 72 G CA 2.012 47.181 45.100 0.116 0.000 0.634 72 G HN 2.223 nan 8.290 nan 0.000 0.539 73 K N 0.176 120.249 120.400 -0.545 0.000 2.203 73 K HA 0.843 5.162 4.320 -0.000 0.000 0.251 73 K C 0.330 176.356 176.600 -0.956 0.000 0.944 73 K CA -0.538 55.379 56.287 -0.617 0.000 0.829 73 K CB 1.024 33.368 32.500 -0.259 0.000 1.125 73 K HN 0.647 nan 8.250 nan 0.000 0.430 74 I N 2.794 122.977 120.570 -0.644 0.000 2.662 74 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 74 I C 1.565 177.576 176.117 -0.175 0.000 1.161 74 I CA 0.226 61.350 61.300 -0.292 0.000 1.415 74 I CB 1.005 38.981 38.000 -0.041 0.000 1.385 74 I HN 0.622 nan 8.210 nan 0.000 0.552 75 V N 2.647 122.494 119.914 -0.112 0.000 3.661 75 V HA 0.291 4.411 4.120 -0.000 0.000 0.271 75 V C 0.471 176.583 176.094 0.030 0.000 1.315 75 V CA 0.436 62.709 62.300 -0.044 0.000 1.072 75 V CB 0.793 32.592 31.823 -0.041 0.000 0.830 75 V HN 0.672 nan 8.190 nan 0.000 0.443 76 S N 0.002 115.749 115.700 0.078 0.000 2.542 76 S HA 0.595 5.065 4.470 -0.000 0.000 0.276 76 S C -1.426 173.314 174.600 0.234 0.000 1.148 76 S CA -0.228 58.075 58.200 0.172 0.000 0.886 76 S CB 1.857 65.189 63.200 0.220 0.000 1.109 76 S HN 0.809 nan 8.310 nan 0.000 0.458 77 E N 3.073 123.445 120.200 0.286 0.000 2.290 77 E HA 0.660 5.010 4.350 -0.000 0.000 0.274 77 E C -1.323 175.518 176.600 0.402 0.000 0.889 77 E CA -0.761 55.770 56.400 0.219 0.000 0.760 77 E CB 1.034 30.782 29.700 0.081 0.000 1.206 77 E HN 0.660 nan 8.360 nan 0.000 0.419 78 W N 3.361 124.715 121.300 0.091 0.000 3.040 78 W HA 0.688 5.348 4.660 -0.000 0.000 0.344 78 W C -1.385 175.184 176.519 0.083 0.000 1.201 78 W CA -1.204 56.198 57.345 0.094 0.000 1.119 78 W CB 1.063 30.588 29.460 0.109 0.000 1.478 78 W HN 0.296 nan 8.180 nan 0.000 0.586 79 M N 2.643 122.357 119.600 0.191 0.000 2.436 79 M HA 0.524 5.003 4.480 -0.000 0.000 0.331 79 M C -1.464 174.830 176.300 -0.010 0.000 1.135 79 M CA -1.094 54.174 55.300 -0.053 0.000 0.987 79 M CB 1.913 34.454 32.600 -0.097 0.000 1.687 79 M HN 0.509 nan 8.290 nan 0.000 0.445 80 L N 3.146 124.275 121.223 -0.156 0.000 2.385 80 L HA 0.671 5.010 4.340 -0.000 0.000 0.273 80 L C -2.022 174.732 176.870 -0.192 0.000 0.990 80 L CA -0.032 54.831 54.840 0.038 0.000 0.821 80 L CB 1.424 43.646 42.059 0.272 0.000 1.279 80 L HN 0.486 nan 8.230 nan 0.000 0.412 81 F N 2.912 123.004 119.950 0.235 0.000 2.403 81 F HA 0.529 5.056 4.527 -0.001 0.000 0.355 81 F C 0.266 176.176 175.800 0.184 0.000 1.119 81 F CA -0.448 57.624 58.000 0.119 0.000 1.007 81 F CB 2.008 41.112 39.000 0.173 0.000 1.194 81 F HN 0.372 nan 8.300 nan 0.000 0.443 82 T N 4.450 119.118 114.554 0.189 0.000 2.767 82 T HA 0.509 4.859 4.350 -0.000 0.000 0.284 82 T C -0.494 174.221 174.700 0.025 0.000 0.973 82 T CA -0.271 61.953 62.100 0.207 0.000 0.996 82 T CB 0.377 69.386 68.868 0.235 0.000 0.927 82 T HN 0.172 nan 8.240 nan 0.000 0.456 83 F N 1.874 121.874 119.950 0.083 0.000 2.497 83 F HA 0.633 5.160 4.527 -0.000 0.000 0.331 83 F C 0.619 176.427 175.800 0.013 0.000 1.060 83 F CA -0.967 57.057 58.000 0.041 0.000 0.989 83 F CB 1.573 40.590 39.000 0.028 0.000 1.245 83 F HN 0.235 nan 8.300 nan 0.000 0.486 84 K N 1.139 121.654 120.400 0.191 0.000 2.422 84 K HA 0.873 5.193 4.320 -0.000 0.000 0.251 84 K C -1.868 174.794 176.600 0.103 0.000 0.933 84 K CA -0.718 55.636 56.287 0.110 0.000 0.798 84 K CB 2.026 34.563 32.500 0.062 0.000 1.238 84 K HN 0.745 nan 8.250 nan 0.000 0.428 85 A N 1.287 124.152 122.820 0.076 0.000 2.547 85 A HA 0.414 4.733 4.320 -0.000 0.000 0.297 85 A C -0.001 177.642 177.584 0.098 0.000 1.056 85 A CA -0.490 51.589 52.037 0.069 0.000 0.688 85 A CB 1.413 20.428 19.000 0.025 0.000 1.282 85 A HN 0.819 nan 8.150 nan 0.000 0.400 86 T N -2.110 112.499 114.554 0.092 0.000 3.038 86 T HA 0.528 4.877 4.350 -0.000 0.000 0.244 86 T C 0.822 175.605 174.700 0.137 0.000 1.016 86 T CA 1.248 63.410 62.100 0.102 0.000 1.098 86 T CB -0.323 68.565 68.868 0.034 0.000 0.954 86 T HN 1.413 nan 8.240 nan 0.000 0.469 87 E N 1.566 121.821 120.200 0.091 0.000 2.242 87 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 87 E C -0.407 176.264 176.600 0.118 0.000 1.002 87 E CA -0.870 55.550 56.400 0.034 0.000 0.841 87 E CB 0.291 29.988 29.700 -0.006 0.000 1.109 87 E HN 0.974 nan 8.360 nan 0.000 0.394 88 H N -3.600 115.528 119.070 0.096 0.000 3.003 88 H HA 0.807 5.363 4.556 -0.000 0.000 0.327 88 H C -0.536 174.871 175.328 0.131 0.000 1.353 88 H CA -0.204 55.917 56.048 0.123 0.000 1.142 88 H CB 0.741 30.618 29.762 0.192 0.000 1.864 88 H HN 0.849 nan 8.280 nan 0.000 0.529 89 E N 0.150 120.519 120.200 0.282 0.000 2.343 89 E HA 0.749 5.099 4.350 -0.000 0.000 0.270 89 E C 0.339 177.117 176.600 0.297 0.000 0.895 89 E CA -0.776 55.753 56.400 0.214 0.000 0.767 89 E CB 1.510 31.284 29.700 0.123 0.000 1.248 89 E HN 1.885 nan 8.360 nan 0.000 0.440 90 G N -1.241 107.708 108.800 0.247 0.000 2.570 90 G HA2 0.492 4.451 3.960 -0.000 0.000 0.686 90 G HA3 0.492 4.451 3.960 -0.000 0.000 0.686 90 G C -0.105 174.934 174.900 0.233 0.000 1.257 90 G CA 0.427 45.669 45.100 0.237 0.000 0.846 90 G HN 1.585 nan 8.290 nan 0.000 0.627 91 E N 1.738 122.044 120.200 0.176 0.000 2.167 91 E HA 0.658 5.008 4.350 -0.000 0.000 0.284 91 E C 0.866 177.535 176.600 0.115 0.000 1.016 91 E CA -0.003 56.484 56.400 0.146 0.000 0.817 91 E CB 1.145 30.907 29.700 0.103 0.000 1.080 91 E HN 1.272 nan 8.360 nan 0.000 0.397 92 M N 3.034 122.717 119.600 0.139 0.000 2.261 92 M HA 0.120 4.599 4.480 -0.000 0.000 0.350 92 M C -0.509 175.796 176.300 0.007 0.000 1.343 92 M CA 0.109 55.451 55.300 0.071 0.000 1.003 92 M CB -0.039 32.645 32.600 0.140 0.000 1.848 92 M HN 0.606 nan 8.290 nan 0.000 0.456 93 L N 5.595 126.779 121.223 -0.066 0.000 2.426 93 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 93 L C 1.558 178.390 176.870 -0.064 0.000 1.169 93 L CA -0.243 54.549 54.840 -0.080 0.000 0.836 93 L CB 0.474 42.449 42.059 -0.140 0.000 1.112 93 L HN 0.960 nan 8.230 nan 0.000 0.465 94 K N 2.972 123.345 120.400 -0.045 0.000 1.965 94 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 94 K C 1.020 177.580 176.600 -0.066 0.000 1.046 94 K CA 1.374 57.638 56.287 -0.038 0.000 0.944 94 K CB -0.347 32.139 32.500 -0.024 0.000 0.726 94 K HN 0.657 nan 8.250 nan 0.000 0.441 95 Q N -0.157 119.598 119.800 -0.075 0.000 2.226 95 Q HA 0.499 4.839 4.340 -0.000 0.000 0.256 95 Q C -0.334 175.597 176.000 -0.116 0.000 0.962 95 Q CA 0.053 55.800 55.803 -0.093 0.000 0.887 95 Q CB 1.897 30.587 28.738 -0.080 0.000 1.282 95 Q HN 0.555 nan 8.270 nan 0.000 0.449 96 S N 1.998 117.619 115.700 -0.131 0.000 2.715 96 S HA 0.698 5.168 4.470 -0.000 0.000 0.307 96 S C -2.143 172.379 174.600 -0.130 0.000 1.119 96 S CA -1.527 56.585 58.200 -0.146 0.000 0.937 96 S CB 1.098 64.195 63.200 -0.172 0.000 1.150 96 S HN 0.617 nan 8.310 nan 0.000 0.521 97 P HA 0.256 nan 4.420 nan 0.000 0.235 97 P C 0.373 177.603 177.300 -0.117 0.000 1.177 97 P CA 0.554 63.588 63.100 -0.110 0.000 0.785 97 P CB 0.106 31.748 31.700 -0.097 0.000 0.885 98 E N -0.569 119.554 120.200 -0.129 0.000 2.481 98 E HA 0.306 4.656 4.350 -0.000 0.000 0.195 98 E C 1.130 177.636 176.600 -0.157 0.000 1.047 98 E CA 0.485 56.804 56.400 -0.135 0.000 0.867 98 E CB -0.110 29.513 29.700 -0.130 0.000 0.858 98 E HN 0.196 nan 8.360 nan 0.000 0.513 99 G N -1.470 107.232 108.800 -0.163 0.000 2.320 99 G HA2 0.325 4.285 3.960 -0.000 0.000 0.274 99 G HA3 0.325 4.285 3.960 -0.000 0.000 0.274 99 G C -1.193 173.591 174.900 -0.192 0.000 1.324 99 G CA -0.527 44.459 45.100 -0.191 0.000 0.957 99 G HN 0.148 nan 8.290 nan 0.000 0.481 100 K N -0.201 120.060 120.400 -0.231 0.000 2.201 100 K HA 0.807 5.126 4.320 -0.000 0.000 0.278 100 K C 0.083 176.573 176.600 -0.183 0.000 1.027 100 K CA -0.495 55.678 56.287 -0.189 0.000 0.909 100 K CB 0.942 33.340 32.500 -0.169 0.000 1.062 100 K HN 0.790 nan 8.250 nan 0.000 0.465 101 L N 2.064 123.214 121.223 -0.122 0.000 2.292 101 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 101 L C 0.376 177.235 176.870 -0.019 0.000 1.065 101 L CA -0.369 54.409 54.840 -0.103 0.000 0.806 101 L CB 1.350 43.315 42.059 -0.156 0.000 1.175 101 L HN 0.881 nan 8.230 nan 0.000 0.431 102 E N 2.043 122.272 120.200 0.049 0.000 2.321 102 E HA 0.225 4.574 4.350 -0.000 0.000 0.278 102 E C -1.785 174.819 176.600 0.007 0.000 0.902 102 E CA -0.753 55.712 56.400 0.108 0.000 0.758 102 E CB 1.533 31.407 29.700 0.290 0.000 1.213 102 E HN 0.357 nan 8.360 nan 0.000 0.426 103 W N 4.127 125.467 121.300 0.067 0.000 2.368 103 W HA 0.178 4.838 4.660 -0.000 0.000 0.316 103 W C 0.297 176.809 176.519 -0.013 0.000 1.375 103 W CA -0.185 57.181 57.345 0.034 0.000 1.261 103 W CB 0.587 30.068 29.460 0.035 0.000 1.298 103 W HN 0.000 nan 8.180 nan 0.000 0.539 104 K N 3.467 123.951 120.400 0.141 0.000 2.259 104 K HA 0.367 4.686 4.320 -0.000 0.000 0.249 104 K C -0.382 176.233 176.600 0.026 0.000 0.942 104 K CA -1.366 54.906 56.287 -0.025 0.000 0.816 104 K CB 1.601 33.940 32.500 -0.269 0.000 1.155 104 K HN 0.341 nan 8.250 nan 0.000 0.428 105 K N 1.849 122.240 120.400 -0.015 0.000 2.412 105 K HA -0.015 4.305 4.320 -0.000 0.000 0.281 105 K C 1.203 177.788 176.600 -0.025 0.000 1.027 105 K CA 0.139 56.426 56.287 0.001 0.000 0.989 105 K CB 0.691 33.184 32.500 -0.013 0.000 0.935 105 K HN 0.505 nan 8.250 nan 0.000 0.475 106 K N 2.604 123.011 120.400 0.012 0.000 2.052 106 K HA -0.266 4.054 4.320 -0.000 0.000 0.215 106 K C 0.640 177.231 176.600 -0.016 0.000 1.053 106 K CA 2.160 58.447 56.287 -0.000 0.000 0.934 106 K CB 0.105 32.618 32.500 0.021 0.000 0.717 106 K HN 0.552 nan 8.250 nan 0.000 0.450 107 D N 0.057 120.458 120.400 0.002 0.000 2.363 107 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 107 D C 0.964 177.242 176.300 -0.037 0.000 1.020 107 D CA 0.752 54.759 54.000 0.011 0.000 0.892 107 D CB 0.236 41.050 40.800 0.024 0.000 0.900 107 D HN 0.474 nan 8.370 nan 0.000 0.531 108 E N -0.149 120.005 120.200 -0.077 0.000 2.415 108 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 108 E C 2.094 178.573 176.600 -0.202 0.000 1.007 108 E CA -0.089 56.235 56.400 -0.127 0.000 0.890 108 E CB 0.631 30.250 29.700 -0.135 0.000 0.891 108 E HN 0.006 nan 8.360 nan 0.000 0.496 109 V N 1.757 121.538 119.914 -0.222 0.000 2.282 109 V HA -0.288 3.831 4.120 -0.000 0.000 0.249 109 V C 2.183 178.072 176.094 -0.341 0.000 1.057 109 V CA 1.623 63.715 62.300 -0.346 0.000 1.032 109 V CB -0.424 31.186 31.823 -0.354 0.000 0.645 109 V HN 0.341 nan 8.190 nan 0.000 0.447 110 L N -0.443 120.645 121.223 -0.224 0.000 2.456 110 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 110 L C 2.133 178.879 176.870 -0.207 0.000 1.148 110 L CA 1.146 55.862 54.840 -0.207 0.000 0.825 110 L CB -0.506 41.472 42.059 -0.134 0.000 0.937 110 L HN 0.432 nan 8.230 nan 0.000 0.450 111 E N -0.276 119.804 120.200 -0.199 0.000 2.474 111 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 111 E C 0.370 176.859 176.600 -0.185 0.000 1.039 111 E CA -0.251 56.049 56.400 -0.168 0.000 0.881 111 E CB 0.389 30.012 29.700 -0.128 0.000 0.970 111 E HN 0.406 nan 8.360 nan 0.000 0.486 112 L N 2.678 123.739 121.223 -0.271 0.000 2.436 112 L HA 0.186 4.526 4.340 -0.000 0.000 0.265 112 L C -2.019 174.780 176.870 -0.119 0.000 1.168 112 L CA -2.033 52.643 54.840 -0.274 0.000 0.815 112 L CB -0.021 41.673 42.059 -0.608 0.000 1.109 112 L HN -0.165 nan 8.230 nan 0.000 0.462 113 P HA 0.122 nan 4.420 nan 0.000 0.271 113 P C -0.898 176.341 177.300 -0.100 0.000 1.226 113 P CA 0.114 63.238 63.100 0.040 0.000 0.765 113 P CB 0.689 32.547 31.700 0.264 0.000 0.835 114 M N 0.786 120.060 119.600 -0.543 0.000 2.643 114 M HA 0.715 5.195 4.480 -0.000 0.000 0.276 114 M C -1.199 174.384 176.300 -1.195 0.000 1.200 114 M CA -1.296 53.572 55.300 -0.721 0.000 0.863 114 M CB 1.809 34.255 32.600 -0.257 0.000 1.711 114 M HN 0.154 nan 8.290 nan 0.000 0.492 115 A N 1.090 123.202 122.820 -1.179 0.000 2.520 115 A HA 0.529 4.848 4.320 -0.000 0.000 0.235 115 A C 1.177 178.554 177.584 -0.345 0.000 1.065 115 A CA 0.442 51.969 52.037 -0.850 0.000 0.764 115 A CB 0.041 18.899 19.000 -0.237 0.000 1.002 115 A HN 1.295 nan 8.150 nan 0.000 0.502 116 A N 2.400 125.147 122.820 -0.122 0.000 1.969 116 A HA 0.156 4.475 4.320 -0.000 0.000 0.218 116 A C 2.188 179.750 177.584 -0.037 0.000 1.169 116 A CA 1.954 53.948 52.037 -0.071 0.000 0.635 116 A CB -1.017 18.029 19.000 0.078 0.000 0.810 116 A HN 1.371 nan 8.150 nan 0.000 0.445 117 G N 0.072 108.863 108.800 -0.016 0.000 2.422 117 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 117 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 117 G C 1.034 175.650 174.900 -0.473 0.000 1.146 117 G CA 1.144 45.958 45.100 -0.477 0.000 0.769 117 G HN 0.464 nan 8.290 nan 0.000 0.547 118 D N 0.760 121.005 120.400 -0.259 0.000 2.218 118 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 118 D C 2.416 178.755 176.300 0.065 0.000 0.976 118 D CA 0.657 54.604 54.000 -0.088 0.000 0.853 118 D CB -0.063 40.786 40.800 0.082 0.000 0.939 118 D HN 0.330 nan 8.370 nan 0.000 0.481 119 K N -0.083 120.246 120.400 -0.118 0.000 2.026 119 K HA -0.152 4.167 4.320 -0.000 0.000 0.208 119 K C 2.256 178.736 176.600 -0.201 0.000 1.048 119 K CA 0.963 57.121 56.287 -0.215 0.000 0.929 119 K CB -0.357 31.865 32.500 -0.464 0.000 0.713 119 K HN 0.290 nan 8.250 nan 0.000 0.439 120 W N 1.492 122.758 121.300 -0.056 0.000 2.355 120 W HA -0.111 4.549 4.660 0.000 0.000 0.309 120 W C 2.122 178.652 176.519 0.020 0.000 1.206 120 W CA 0.392 57.712 57.345 -0.043 0.000 1.284 120 W CB -0.503 28.878 29.460 -0.132 0.000 1.145 120 W HN -0.038 nan 8.180 nan 0.000 0.502 121 I N -1.023 119.635 120.570 0.147 0.000 2.163 121 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 121 I C 2.097 178.229 176.117 0.026 0.000 1.085 121 I CA 1.478 62.784 61.300 0.011 0.000 1.347 121 I CB -0.762 37.059 38.000 -0.298 0.000 1.044 121 I HN -0.111 nan 8.210 nan 0.000 0.408 122 F N 0.949 120.915 119.950 0.026 0.000 2.146 122 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 122 F C 2.574 178.400 175.800 0.043 0.000 1.096 122 F CA 1.531 59.538 58.000 0.012 0.000 1.275 122 F CB -0.455 38.514 39.000 -0.050 0.000 1.008 122 F HN -0.077 nan 8.300 nan 0.000 0.480 123 K N -0.471 120.078 120.400 0.249 0.000 2.044 123 K HA -0.303 4.016 4.320 -0.000 0.000 0.210 123 K C 2.108 178.914 176.600 0.344 0.000 1.049 123 K CA 2.148 58.595 56.287 0.267 0.000 0.927 123 K CB -0.395 32.208 32.500 0.171 0.000 0.713 123 K HN 0.365 nan 8.250 nan 0.000 0.443 124 H N -0.233 118.968 119.070 0.218 0.000 2.261 124 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 124 H C 1.894 177.296 175.328 0.124 0.000 1.067 124 H CA 2.273 58.433 56.048 0.186 0.000 1.297 124 H CB -0.157 29.707 29.762 0.170 0.000 1.377 124 H HN -0.001 nan 8.280 nan 0.000 0.492 125 V N 0.943 120.978 119.914 0.203 0.000 2.490 125 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 125 V C 2.616 178.689 176.094 -0.036 0.000 1.061 125 V CA 1.662 64.017 62.300 0.092 0.000 1.064 125 V CB -0.599 31.265 31.823 0.068 0.000 0.670 125 V HN 0.439 nan 8.190 nan 0.000 0.461 126 L N -0.730 120.440 121.223 -0.087 0.000 2.362 126 L HA -0.141 4.198 4.340 -0.000 0.000 0.219 126 L C 1.785 178.378 176.870 -0.462 0.000 1.134 126 L CA 1.498 56.174 54.840 -0.273 0.000 0.807 126 L CB -0.366 41.466 42.059 -0.378 0.000 0.927 126 L HN 0.516 nan 8.230 nan 0.000 0.447 127 H N -3.198 115.854 119.070 -0.030 0.000 3.078 127 H HA 0.268 4.824 4.556 -0.000 0.000 0.263 127 H C 0.000 175.257 175.328 -0.118 0.000 1.177 127 H CA -0.105 55.910 56.048 -0.055 0.000 1.128 127 H CB 0.976 30.713 29.762 -0.041 0.000 1.623 127 H HN 0.026 nan 8.280 nan 0.000 0.592 128 S N -0.482 115.149 115.700 -0.115 0.000 2.579 128 S HA 0.211 4.681 4.470 -0.000 0.000 0.272 128 S C -0.804 173.734 174.600 -0.102 0.000 1.141 128 S CA -0.753 57.342 58.200 -0.175 0.000 0.843 128 S CB 1.480 64.385 63.200 -0.491 0.000 1.122 128 S HN 0.168 nan 8.310 nan 0.000 0.468 129 D N 1.203 121.579 120.400 -0.040 0.000 2.431 129 D HA 0.233 4.873 4.640 -0.000 0.000 0.213 129 D C 0.961 177.281 176.300 0.033 0.000 1.130 129 D CA 0.119 54.120 54.000 0.001 0.000 0.834 129 D CB 0.575 41.378 40.800 0.004 0.000 0.985 129 D HN 0.653 nan 8.370 nan 0.000 0.504 130 R N 0.599 121.141 120.500 0.070 0.000 2.582 130 R HA 0.329 4.669 4.340 -0.000 0.000 0.271 130 R C 0.088 176.486 176.300 0.164 0.000 1.078 130 R CA -0.484 55.689 56.100 0.122 0.000 1.127 130 R CB -0.270 30.123 30.300 0.154 0.000 1.038 130 R HN -0.042 nan 8.270 nan 0.000 0.500 131 L N 1.308 122.532 121.223 0.001 0.000 2.453 131 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 131 L C 0.004 176.646 176.870 -0.380 0.000 1.182 131 L CA -0.073 54.627 54.840 -0.232 0.000 0.858 131 L CB 1.029 42.881 42.059 -0.344 0.000 1.120 131 L HN 0.698 nan 8.230 nan 0.000 0.474 132 L N 5.263 126.157 121.223 -0.549 0.000 2.313 132 L HA 0.494 4.833 4.340 -0.000 0.000 0.283 132 L C -1.144 175.330 176.870 -0.660 0.000 1.013 132 L CA -0.098 54.415 54.840 -0.546 0.000 0.816 132 L CB 0.924 42.699 42.059 -0.473 0.000 1.236 132 L HN 0.391 nan 8.230 nan 0.000 0.419 133 Y N 3.350 123.517 120.300 -0.222 0.000 2.468 133 Y HA 0.892 5.442 4.550 -0.000 0.000 0.342 133 Y C 0.731 176.558 175.900 -0.123 0.000 1.021 133 Y CA -0.551 57.398 58.100 -0.251 0.000 1.079 133 Y CB 2.303 40.654 38.460 -0.182 0.000 1.226 133 Y HN 0.720 nan 8.280 nan 0.000 0.460 134 G N 0.019 108.865 108.800 0.076 0.000 2.506 134 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 134 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 134 G C -1.740 173.142 174.900 -0.030 0.000 1.425 134 G CA -0.908 44.209 45.100 0.029 0.000 0.788 134 G HN 0.425 nan 8.290 nan 0.000 0.490 135 T N 0.343 114.738 114.554 -0.264 0.000 2.921 135 T HA 0.632 4.982 4.350 -0.000 0.000 0.297 135 T C -1.460 172.987 174.700 -0.423 0.000 1.013 135 T CA -0.194 61.787 62.100 -0.199 0.000 0.990 135 T CB 1.160 69.995 68.868 -0.056 0.000 1.023 135 T HN 0.353 nan 8.240 nan 0.000 0.447 136 F N 1.694 121.641 119.950 -0.006 0.000 2.482 136 F HA 0.468 4.995 4.527 -0.000 0.000 0.331 136 F C 0.343 176.058 175.800 -0.141 0.000 1.115 136 F CA -0.901 57.056 58.000 -0.072 0.000 0.955 136 F CB 1.323 40.225 39.000 -0.162 0.000 1.136 136 F HN 0.530 nan 8.300 nan 0.000 0.452 137 H N 2.440 121.457 119.070 -0.089 0.000 2.519 137 H HA 0.432 4.987 4.556 -0.001 0.000 0.316 137 H C -1.128 174.107 175.328 -0.155 0.000 1.065 137 H CA -0.521 55.477 56.048 -0.083 0.000 1.264 137 H CB 0.646 30.311 29.762 -0.162 0.000 1.413 137 H HN 0.463 nan 8.280 nan 0.000 0.465 138 Y N 0.247 120.621 120.300 0.124 0.000 2.587 138 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 138 Y C 0.852 176.783 175.900 0.051 0.000 1.065 138 Y CA -0.904 57.230 58.100 0.055 0.000 1.126 138 Y CB 1.540 39.914 38.460 -0.144 0.000 1.279 138 Y HN 0.609 nan 8.280 nan 0.000 0.489 139 T N -2.059 112.634 114.554 0.233 0.000 2.881 139 T HA 0.270 4.619 4.350 -0.000 0.000 0.278 139 T C -2.153 172.563 174.700 0.027 0.000 0.982 139 T CA -2.028 60.163 62.100 0.152 0.000 0.989 139 T CB 1.329 70.292 68.868 0.158 0.000 1.058 139 T HN 0.303 nan 8.240 nan 0.000 0.529 140 P HA -0.025 nan 4.420 nan 0.000 0.220 140 P C 0.640 177.963 177.300 0.039 0.000 1.144 140 P CA 0.940 64.040 63.100 -0.001 0.000 0.800 140 P CB 0.043 31.768 31.700 0.042 0.000 0.772 141 D N -2.603 117.860 120.400 0.106 0.000 2.340 141 D HA 0.150 4.790 4.640 -0.000 0.000 0.217 141 D C -0.017 176.521 176.300 0.396 0.000 1.081 141 D CA -0.093 54.035 54.000 0.213 0.000 0.842 141 D CB -0.108 40.789 40.800 0.161 0.000 0.934 141 D HN 0.068 nan 8.370 nan 0.000 0.511 142 F N 0.730 120.814 119.950 0.222 0.000 3.023 142 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 142 F C 0.569 176.676 175.800 0.511 0.000 0.858 142 F CA 0.240 58.410 58.000 0.283 0.000 1.222 142 F CB -1.536 37.558 39.000 0.156 0.000 1.263 142 F HN -0.070 nan 8.300 nan 0.000 0.565 143 E N 1.243 121.746 120.200 0.505 0.000 2.229 143 E HA 0.318 4.667 4.350 -0.000 0.000 0.283 143 E C -0.279 176.555 176.600 0.389 0.000 1.030 143 E CA -0.956 55.690 56.400 0.410 0.000 0.836 143 E CB 0.906 30.765 29.700 0.265 0.000 1.068 143 E HN 0.210 nan 8.360 nan 0.000 0.401 144 L N 6.062 127.469 121.223 0.306 0.000 2.500 144 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 144 L C 0.676 177.588 176.870 0.071 0.000 1.149 144 L CA 0.711 55.594 54.840 0.071 0.000 0.897 144 L CB 0.350 42.475 42.059 0.110 0.000 1.178 144 L HN 0.749 nan 8.230 nan 0.000 0.473 145 L N 3.099 124.330 121.223 0.013 0.000 2.209 145 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 145 L C 0.684 177.500 176.870 -0.090 0.000 1.094 145 L CA 0.713 55.539 54.840 -0.023 0.000 0.790 145 L CB -0.340 41.686 42.059 -0.056 0.000 0.932 145 L HN 0.868 nan 8.230 nan 0.000 0.447 146 S N -1.989 113.658 115.700 -0.087 0.000 2.656 146 S HA 0.479 4.949 4.470 -0.000 0.000 0.265 146 S C -1.570 172.977 174.600 -0.087 0.000 1.110 146 S CA -0.940 57.139 58.200 -0.201 0.000 0.821 146 S CB 1.324 64.305 63.200 -0.365 0.000 1.099 146 S HN 0.148 nan 8.310 nan 0.000 0.471 147 Y N -1.400 118.763 120.300 -0.229 0.000 2.592 147 Y HA 0.819 5.369 4.550 -0.000 0.000 0.334 147 Y C -1.339 174.333 175.900 -0.380 0.000 1.136 147 Y CA -1.196 56.691 58.100 -0.355 0.000 1.042 147 Y CB 1.125 39.322 38.460 -0.438 0.000 1.325 147 Y HN 0.842 nan 8.280 nan 0.000 0.457 148 R N 3.171 123.546 120.500 -0.207 0.000 2.409 148 R HA 0.685 5.025 4.340 -0.000 0.000 0.313 148 R C -1.538 174.683 176.300 -0.131 0.000 0.953 148 R CA -0.695 55.305 56.100 -0.167 0.000 0.849 148 R CB 1.786 31.985 30.300 -0.168 0.000 1.171 148 R HN 0.735 nan 8.270 nan 0.000 0.458 149 L N 1.700 122.891 121.223 -0.053 0.000 2.333 149 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 149 L C -0.614 176.240 176.870 -0.027 0.000 1.010 149 L CA -0.768 54.030 54.840 -0.070 0.000 0.818 149 L CB 2.038 44.026 42.059 -0.118 0.000 1.306 149 L HN 0.488 nan 8.230 nan 0.000 0.430 150 D N 2.547 122.952 120.400 0.008 0.000 2.613 150 D HA 0.264 4.904 4.640 -0.000 0.000 0.230 150 D C -2.735 173.612 176.300 0.079 0.000 1.365 150 D CA -1.140 52.884 54.000 0.040 0.000 0.976 150 D CB 2.633 43.455 40.800 0.036 0.000 1.415 150 D HN 0.042 nan 8.370 nan 0.000 0.589 151 P HA 0.243 nan 4.420 nan 0.000 0.269 151 P C -0.136 177.190 177.300 0.044 0.000 1.209 151 P CA 0.012 63.148 63.100 0.060 0.000 0.776 151 P CB 0.356 32.126 31.700 0.116 0.000 0.876 152 E N 3.629 123.850 120.200 0.036 0.000 2.354 152 E HA 0.310 4.660 4.350 -0.000 0.000 0.269 152 E C -1.822 174.814 176.600 0.061 0.000 1.036 152 E CA -1.546 54.867 56.400 0.020 0.000 0.876 152 E CB -1.657 28.041 29.700 -0.003 0.000 1.009 152 E HN 0.437 nan 8.360 nan 0.000 0.416 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.191 63.100 0.152 0.000 0.800 153 P CB 0.000 31.813 31.700 0.188 0.000 0.726