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 3hiq_1_B DATA FIRST_RESID 0 DATA SEQUENCE TVIIYELNLQ GTTKAQYSTF LKQLRDDIKD PNLHYGGTNL PVIKRPVGPP DATA SEQUENCE KFLRVNLKAS TGTVSLAVQR SNLAVAAYLA KNNNKQFRAY YFKGFQITTN DATA SEQUENCE QLNNLFPEAT GVSNQQELGY GESYPQIQNA AGVTRQQAGL GIKKLAESMT DATA SEQUENCE KVNGVARVEK DEALFLLIVV QMVGEAARFK YIENLVLNNF DTAKEVEPVP DATA SEQUENCE DRVIILENNW GLLSRAAKTA NNGVFQTPLV LTSYAVPGVE WRVTTVAEVE DATA SEQUENCE IGIFLNVD 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.677 174.700 -0.038 0.000 1.109 0 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 0 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 1 V N 1.725 121.610 119.914 -0.048 0.000 2.919 1 V HA 0.694 4.814 4.120 0.001 0.000 0.316 1 V C -0.375 175.673 176.094 -0.076 0.000 1.077 1 V CA -1.550 60.717 62.300 -0.055 0.000 0.977 1 V CB 1.759 33.542 31.823 -0.066 0.000 1.039 1 V HN 0.496 nan 8.190 nan 0.000 0.441 2 I N 5.987 126.506 120.570 -0.086 0.000 2.452 2 I HA 0.288 4.459 4.170 0.001 0.000 0.287 2 I C -0.336 175.638 176.117 -0.237 0.000 1.079 2 I CA 0.427 61.621 61.300 -0.176 0.000 1.387 2 I CB 0.556 38.479 38.000 -0.128 0.000 1.404 2 I HN 0.397 nan 8.210 nan 0.000 0.522 3 I N 7.117 127.476 120.570 -0.351 0.000 2.406 3 I HA 0.352 4.522 4.170 0.001 0.000 0.290 3 I C -0.991 174.875 176.117 -0.419 0.000 0.999 3 I CA -0.566 60.587 61.300 -0.244 0.000 1.124 3 I CB 1.445 39.392 38.000 -0.090 0.000 1.289 3 I HN 0.346 nan 8.210 nan 0.000 0.441 4 Y N 3.924 124.317 120.300 0.155 0.000 2.462 4 Y HA 0.521 5.072 4.550 0.001 0.000 0.346 4 Y C -0.239 175.846 175.900 0.308 0.000 0.976 4 Y CA -1.006 57.224 58.100 0.216 0.000 1.044 4 Y CB 1.776 40.351 38.460 0.191 0.000 1.230 4 Y HN 0.436 nan 8.280 nan 0.000 0.455 5 E N 2.722 123.185 120.200 0.438 0.000 2.238 5 E HA 0.554 4.905 4.350 0.001 0.000 0.267 5 E C -1.755 174.900 176.600 0.091 0.000 0.887 5 E CA -1.186 55.352 56.400 0.230 0.000 0.769 5 E CB 3.077 32.866 29.700 0.148 0.000 1.187 5 E HN 0.368 nan 8.360 nan 0.000 0.416 6 L N 2.840 123.957 121.223 -0.177 0.000 2.343 6 L HA 0.362 4.702 4.340 0.001 0.000 0.278 6 L C -0.859 175.947 176.870 -0.106 0.000 0.996 6 L CA -0.515 54.143 54.840 -0.304 0.000 0.831 6 L CB 1.385 42.936 42.059 -0.847 0.000 1.232 6 L HN 0.424 nan 8.230 nan 0.000 0.413 7 N N 4.945 123.632 118.700 -0.021 0.000 2.458 7 N HA 0.195 4.935 4.740 0.001 0.000 0.270 7 N C 0.103 175.615 175.510 0.003 0.000 1.102 7 N CA -0.020 53.034 53.050 0.006 0.000 0.967 7 N CB 1.067 39.573 38.487 0.032 0.000 1.078 7 N HN 0.811 nan 8.380 nan 0.000 0.471 8 L N 2.228 123.449 121.223 -0.004 0.000 2.741 8 L HA 0.197 4.537 4.340 0.001 0.000 0.237 8 L C 0.224 177.089 176.870 -0.009 0.000 1.178 8 L CA 0.047 54.880 54.840 -0.013 0.000 0.973 8 L CB 0.101 42.150 42.059 -0.016 0.000 1.255 8 L HN 0.320 nan 8.230 nan 0.000 0.498 9 Q N 0.851 120.654 119.800 0.005 0.000 2.372 9 Q HA 0.332 4.673 4.340 0.001 0.000 0.259 9 Q C 0.763 176.775 176.000 0.020 0.000 0.993 9 Q CA -0.029 55.777 55.803 0.006 0.000 0.854 9 Q CB 1.752 30.494 28.738 0.007 0.000 1.231 9 Q HN 0.363 nan 8.270 nan 0.000 0.462 10 G N 3.196 112.007 108.800 0.018 0.000 2.305 10 G HA2 -0.274 3.687 3.960 0.001 0.000 0.287 10 G HA3 -0.274 3.687 3.960 0.001 0.000 0.287 10 G C 0.157 175.106 174.900 0.082 0.000 1.036 10 G CA 0.527 45.651 45.100 0.041 0.000 0.887 10 G HN 0.541 nan 8.290 nan 0.000 0.505 11 T N 1.165 115.775 114.554 0.092 0.000 2.934 11 T HA 0.421 4.772 4.350 0.001 0.000 0.306 11 T C 1.127 176.018 174.700 0.318 0.000 1.042 11 T CA 0.804 63.009 62.100 0.175 0.000 1.145 11 T CB 1.052 70.022 68.868 0.169 0.000 0.982 11 T HN 1.087 nan 8.240 nan 0.000 0.544 12 T N 0.238 114.933 114.554 0.236 0.000 2.944 12 T HA 0.434 4.785 4.350 0.001 0.000 0.284 12 T C 1.212 175.850 174.700 -0.105 0.000 1.010 12 T CA -1.157 61.023 62.100 0.133 0.000 1.025 12 T CB 1.516 70.415 68.868 0.052 0.000 1.079 12 T HN 0.463 nan 8.240 nan 0.000 0.516 13 K N 0.461 120.566 120.400 -0.491 0.000 2.063 13 K HA -0.081 4.239 4.320 0.001 0.000 0.208 13 K C 2.591 179.078 176.600 -0.190 0.000 1.048 13 K CA 1.418 57.319 56.287 -0.643 0.000 0.928 13 K CB -0.680 31.489 32.500 -0.551 0.000 0.713 13 K HN 0.717 nan 8.250 nan 0.000 0.442 14 A N 1.573 124.331 122.820 -0.103 0.000 1.883 14 A HA -0.276 4.045 4.320 0.001 0.000 0.217 14 A C 2.084 179.685 177.584 0.028 0.000 1.186 14 A CA 1.630 53.650 52.037 -0.030 0.000 0.624 14 A CB -0.569 18.421 19.000 -0.016 0.000 0.822 14 A HN 0.343 nan 8.150 nan 0.000 0.444 15 Q N -2.206 117.634 119.800 0.067 0.000 2.084 15 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 15 Q C 2.071 178.200 176.000 0.215 0.000 0.978 15 Q CA 1.736 57.616 55.803 0.129 0.000 0.844 15 Q CB -0.365 28.453 28.738 0.132 0.000 0.898 15 Q HN 0.802 nan 8.270 nan 0.000 0.426 16 Y N 1.218 121.572 120.300 0.090 0.000 2.114 16 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 16 Y C 2.407 178.403 175.900 0.160 0.000 1.143 16 Y CA 1.594 59.793 58.100 0.164 0.000 1.135 16 Y CB -0.413 38.173 38.460 0.209 0.000 0.980 16 Y HN -0.033 nan 8.280 nan 0.000 0.499 17 S N -0.780 114.891 115.700 -0.048 0.000 2.399 17 S HA -0.187 4.284 4.470 0.001 0.000 0.231 17 S C 1.945 176.480 174.600 -0.107 0.000 1.022 17 S CA 1.663 59.773 58.200 -0.150 0.000 0.983 17 S CB -0.585 62.565 63.200 -0.083 0.000 0.803 17 S HN 0.565 nan 8.310 nan 0.000 0.480 18 T N 1.845 116.386 114.554 -0.021 0.000 2.737 18 T HA -0.030 4.320 4.350 0.001 0.000 0.265 18 T C 1.416 176.115 174.700 -0.001 0.000 1.038 18 T CA 1.122 63.217 62.100 -0.008 0.000 1.144 18 T CB -0.442 68.448 68.868 0.036 0.000 0.866 18 T HN 0.438 nan 8.240 nan 0.000 0.434 19 F N 2.166 122.070 119.950 -0.077 0.000 2.043 19 F HA -0.147 4.381 4.527 0.001 0.000 0.297 19 F C 1.890 177.591 175.800 -0.165 0.000 1.121 19 F CA 1.384 59.341 58.000 -0.073 0.000 1.199 19 F CB -0.716 38.295 39.000 0.018 0.000 0.968 19 F HN 0.056 nan 8.300 nan 0.000 0.478 20 L N 0.265 121.275 121.223 -0.356 0.000 2.083 20 L HA -0.227 4.113 4.340 0.001 0.000 0.209 20 L C 2.573 179.198 176.870 -0.407 0.000 1.083 20 L CA 1.911 56.451 54.840 -0.499 0.000 0.752 20 L CB -0.839 40.990 42.059 -0.383 0.000 0.899 20 L HN 0.179 nan 8.230 nan 0.000 0.433 21 K N -0.030 120.195 120.400 -0.292 0.000 2.211 21 K HA -0.183 4.137 4.320 0.001 0.000 0.203 21 K C 2.106 178.534 176.600 -0.287 0.000 1.050 21 K CA 1.115 57.261 56.287 -0.234 0.000 0.945 21 K CB 0.078 32.486 32.500 -0.154 0.000 0.732 21 K HN 0.380 nan 8.250 nan 0.000 0.451 22 Q N 0.045 119.610 119.800 -0.391 0.000 2.123 22 Q HA -0.131 4.210 4.340 0.001 0.000 0.199 22 Q C 1.960 177.509 176.000 -0.751 0.000 0.966 22 Q CA 0.784 56.241 55.803 -0.577 0.000 0.845 22 Q CB 0.027 28.326 28.738 -0.731 0.000 0.907 22 Q HN 0.204 nan 8.270 nan 0.000 0.439 23 L N 0.873 121.673 121.223 -0.706 0.000 1.989 23 L HA -0.217 4.123 4.340 0.001 0.000 0.211 23 L C 2.313 179.005 176.870 -0.297 0.000 1.071 23 L CA 1.840 56.377 54.840 -0.505 0.000 0.749 23 L CB -0.830 40.927 42.059 -0.504 0.000 0.890 23 L HN 0.140 nan 8.230 nan 0.000 0.431 24 R N -0.591 119.750 120.500 -0.266 0.000 2.073 24 R HA -0.164 4.177 4.340 0.001 0.000 0.234 24 R C 1.841 178.059 176.300 -0.136 0.000 1.134 24 R CA 1.466 57.465 56.100 -0.169 0.000 0.952 24 R CB -0.535 29.670 30.300 -0.157 0.000 0.850 24 R HN 0.371 nan 8.270 nan 0.000 0.433 25 D N 0.423 120.725 120.400 -0.165 0.000 2.219 25 D HA -0.144 4.497 4.640 0.001 0.000 0.205 25 D C 1.488 177.743 176.300 -0.076 0.000 0.970 25 D CA 0.908 54.842 54.000 -0.111 0.000 0.851 25 D CB -0.350 40.383 40.800 -0.112 0.000 0.943 25 D HN 0.212 nan 8.370 nan 0.000 0.488 26 D N 0.704 121.045 120.400 -0.099 0.000 2.144 26 D HA -0.118 4.523 4.640 0.001 0.000 0.199 26 D C 1.915 178.224 176.300 0.014 0.000 0.984 26 D CA 0.803 54.813 54.000 0.016 0.000 0.834 26 D CB 0.288 41.155 40.800 0.113 0.000 0.955 26 D HN 0.362 nan 8.370 nan 0.000 0.465 27 I N -1.609 118.950 120.570 -0.018 0.000 4.018 27 I HA 0.177 4.348 4.170 0.001 0.000 0.337 27 I C 0.468 176.574 176.117 -0.018 0.000 1.327 27 I CA -0.624 60.673 61.300 -0.005 0.000 1.100 27 I CB 0.123 38.127 38.000 0.006 0.000 1.025 27 I HN -0.219 nan 8.210 nan 0.000 0.396 28 K N 1.838 122.217 120.400 -0.035 0.000 2.154 28 K HA 0.182 4.503 4.320 0.001 0.000 0.264 28 K C -0.642 175.923 176.600 -0.059 0.000 1.008 28 K CA -0.509 55.748 56.287 -0.050 0.000 0.937 28 K CB 1.210 33.675 32.500 -0.058 0.000 1.002 28 K HN -0.042 nan 8.250 nan 0.000 0.469 29 D N 3.013 123.360 120.400 -0.088 0.000 2.347 29 D HA 0.141 4.782 4.640 0.001 0.000 0.235 29 D C -1.576 174.641 176.300 -0.138 0.000 1.149 29 D CA -2.695 51.245 54.000 -0.101 0.000 0.850 29 D CB 1.413 42.143 40.800 -0.116 0.000 1.061 29 D HN 0.355 nan 8.370 nan 0.000 0.487 30 P HA -0.033 nan 4.420 nan 0.000 0.230 30 P C 0.070 177.304 177.300 -0.110 0.000 1.158 30 P CA 0.661 63.713 63.100 -0.080 0.000 0.769 30 P CB 0.305 31.985 31.700 -0.033 0.000 0.807 31 N N -1.015 117.599 118.700 -0.144 0.000 2.280 31 N HA 0.107 4.848 4.740 0.001 0.000 0.192 31 N C 0.030 175.361 175.510 -0.299 0.000 1.109 31 N CA -0.266 52.702 53.050 -0.137 0.000 0.855 31 N CB 0.088 38.537 38.487 -0.064 0.000 0.974 31 N HN 0.065 nan 8.380 nan 0.000 0.482 32 L N 1.328 122.250 121.223 -0.501 0.000 2.307 32 L HA 0.391 4.731 4.340 0.001 0.000 0.284 32 L C -1.063 175.315 176.870 -0.821 0.000 1.023 32 L CA -0.557 53.996 54.840 -0.479 0.000 0.810 32 L CB 0.535 42.406 42.059 -0.313 0.000 1.231 32 L HN 0.102 nan 8.230 nan 0.000 0.423 33 H N 3.803 122.823 119.070 -0.083 0.000 2.895 33 H HA 0.411 4.968 4.556 0.001 0.000 0.373 33 H C -1.446 173.912 175.328 0.049 0.000 1.174 33 H CA -0.483 55.535 56.048 -0.051 0.000 1.144 33 H CB 1.696 31.467 29.762 0.015 0.000 1.793 33 H HN 0.384 nan 8.280 nan 0.000 0.551 34 Y N -0.412 119.957 120.300 0.114 0.000 2.387 34 Y HA 0.351 4.901 4.550 0.001 0.000 0.336 34 Y C 1.451 177.319 175.900 -0.054 0.000 1.067 34 Y CA -0.271 57.784 58.100 -0.075 0.000 1.114 34 Y CB 1.635 39.867 38.460 -0.380 0.000 1.208 34 Y HN 1.005 nan 8.280 nan 0.000 0.458 35 G N 1.431 110.278 108.800 0.079 0.000 2.233 35 G HA2 -0.090 3.871 3.960 0.001 0.000 0.270 35 G HA3 -0.090 3.871 3.960 0.001 0.000 0.270 35 G C 1.054 175.964 174.900 0.016 0.000 1.011 35 G CA 0.866 45.965 45.100 -0.000 0.000 0.762 35 G HN 1.870 nan 8.290 nan 0.000 0.511 36 G N -2.037 106.794 108.800 0.052 0.000 2.148 36 G HA2 0.071 4.031 3.960 0.001 0.000 0.254 36 G HA3 0.071 4.031 3.960 0.001 0.000 0.254 36 G C 0.820 175.730 174.900 0.018 0.000 0.981 36 G CA 1.552 46.669 45.100 0.028 0.000 0.670 36 G HN 2.475 nan 8.290 nan 0.000 0.528 37 T N -1.967 112.624 114.554 0.060 0.000 2.862 37 T HA 0.549 4.900 4.350 0.001 0.000 0.276 37 T C 1.111 175.797 174.700 -0.024 0.000 0.974 37 T CA 0.262 62.394 62.100 0.053 0.000 0.966 37 T CB 1.436 70.396 68.868 0.153 0.000 1.072 37 T HN 0.546 nan 8.240 nan 0.000 0.538 38 N N -0.146 118.505 118.700 -0.081 0.000 2.236 38 N HA 0.134 4.875 4.740 0.001 0.000 0.196 38 N C 0.096 175.548 175.510 -0.098 0.000 1.114 38 N CA -0.276 52.602 53.050 -0.288 0.000 0.859 38 N CB -0.528 37.837 38.487 -0.203 0.000 0.982 38 N HN 0.616 nan 8.380 nan 0.000 0.493 39 L N 0.815 122.103 121.223 0.108 0.000 2.452 39 L HA 0.340 4.681 4.340 0.001 0.000 0.267 39 L C -1.887 175.115 176.870 0.220 0.000 1.188 39 L CA -1.868 53.044 54.840 0.120 0.000 0.821 39 L CB 0.096 42.175 42.059 0.033 0.000 1.102 39 L HN -0.033 nan 8.230 nan 0.000 0.470 40 P HA 0.115 nan 4.420 nan 0.000 0.269 40 P C -1.018 176.286 177.300 0.007 0.000 1.209 40 P CA -0.101 63.015 63.100 0.026 0.000 0.776 40 P CB 0.864 32.548 31.700 -0.027 0.000 0.876 41 V N 3.843 123.707 119.914 -0.084 0.000 2.638 41 V HA 0.299 4.419 4.120 0.001 0.000 0.306 41 V C 0.611 176.642 176.094 -0.105 0.000 1.052 41 V CA -0.863 61.360 62.300 -0.128 0.000 0.885 41 V CB 1.709 33.254 31.823 -0.463 0.000 0.999 41 V HN 0.409 nan 8.190 nan 0.000 0.424 42 I N 3.470 124.027 120.570 -0.021 0.000 2.815 42 I HA 0.042 4.212 4.170 0.001 0.000 0.291 42 I C 0.806 176.897 176.117 -0.044 0.000 1.209 42 I CA 0.425 61.723 61.300 -0.004 0.000 1.431 42 I CB 0.277 38.317 38.000 0.066 0.000 1.351 42 I HN 0.645 nan 8.210 nan 0.000 0.585 43 K N 6.830 127.207 120.400 -0.039 0.000 2.202 43 K HA 0.334 4.655 4.320 0.001 0.000 0.264 43 K C -0.288 176.295 176.600 -0.030 0.000 1.010 43 K CA -0.516 55.744 56.287 -0.045 0.000 0.940 43 K CB 0.763 33.239 32.500 -0.040 0.000 0.983 43 K HN 0.596 nan 8.250 nan 0.000 0.475 44 R N 4.466 124.948 120.500 -0.029 0.000 2.502 44 R HA 0.370 4.710 4.340 0.001 0.000 0.300 44 R C -2.404 173.883 176.300 -0.022 0.000 0.984 44 R CA -1.517 54.569 56.100 -0.022 0.000 0.882 44 R CB 1.162 31.453 30.300 -0.015 0.000 1.180 44 R HN 0.615 nan 8.270 nan 0.000 0.444 45 P HA 0.029 nan 4.420 nan 0.000 0.274 45 P C 0.249 177.534 177.300 -0.025 0.000 1.237 45 P CA -0.529 62.556 63.100 -0.024 0.000 0.793 45 P CB 1.476 33.162 31.700 -0.024 0.000 0.977 46 V N 0.310 120.207 119.914 -0.028 0.000 3.052 46 V HA 0.209 4.330 4.120 0.001 0.000 0.254 46 V C 0.933 177.011 176.094 -0.027 0.000 1.100 46 V CA 1.709 63.994 62.300 -0.025 0.000 1.112 46 V CB -0.265 31.543 31.823 -0.024 0.000 0.738 46 V HN 0.885 nan 8.190 nan 0.000 0.469 47 G N -0.789 107.991 108.800 -0.033 0.000 3.176 47 G HA2 0.603 4.564 3.960 0.001 0.000 0.272 47 G HA3 0.603 4.564 3.960 0.001 0.000 0.272 47 G C -2.863 172.022 174.900 -0.025 0.000 1.349 47 G CA -0.950 44.131 45.100 -0.032 0.000 0.953 47 G HN 0.191 nan 8.290 nan 0.000 0.559 48 P HA 0.305 nan 4.420 nan 0.000 0.270 48 P C -2.094 175.198 177.300 -0.012 0.000 1.223 48 P CA -0.597 62.492 63.100 -0.018 0.000 0.785 48 P CB 0.299 31.993 31.700 -0.010 0.000 0.923 49 P HA 0.217 nan 4.420 nan 0.000 0.278 49 P C 0.014 177.292 177.300 -0.036 0.000 1.258 49 P CA -0.465 62.634 63.100 -0.002 0.000 0.811 49 P CB 1.370 33.081 31.700 0.018 0.000 1.063 50 K N -0.194 120.166 120.400 -0.066 0.000 2.361 50 K HA 0.120 4.441 4.320 0.001 0.000 0.196 50 K C -0.292 176.013 176.600 -0.490 0.000 1.039 50 K CA 0.390 56.516 56.287 -0.270 0.000 1.001 50 K CB 0.045 32.347 32.500 -0.329 0.000 0.795 50 K HN 0.367 nan 8.250 nan 0.000 0.495 51 F N 0.840 120.795 119.950 0.009 0.000 2.577 51 F HA 0.354 4.881 4.527 0.000 0.000 0.318 51 F C -0.521 175.273 175.800 -0.009 0.000 1.065 51 F CA -1.504 56.498 58.000 0.003 0.000 0.929 51 F CB 1.526 40.498 39.000 -0.047 0.000 1.237 51 F HN -0.208 nan 8.300 nan 0.000 0.468 52 L N -0.072 121.282 121.223 0.218 0.000 2.301 52 L HA 0.754 5.095 4.340 0.001 0.000 0.264 52 L C -0.759 176.188 176.870 0.128 0.000 1.016 52 L CA -1.072 53.849 54.840 0.136 0.000 0.821 52 L CB 1.663 43.818 42.059 0.159 0.000 1.346 52 L HN 0.648 nan 8.230 nan 0.000 0.429 53 R N 0.886 121.436 120.500 0.083 0.000 2.460 53 R HA 0.807 5.147 4.340 0.001 0.000 0.303 53 R C -1.693 174.733 176.300 0.211 0.000 0.968 53 R CA -0.646 55.529 56.100 0.125 0.000 0.889 53 R CB 1.786 32.132 30.300 0.077 0.000 1.123 53 R HN 0.668 nan 8.270 nan 0.000 0.455 54 V N 4.482 124.569 119.914 0.287 0.000 2.459 54 V HA 0.306 4.427 4.120 0.001 0.000 0.295 54 V C -0.621 175.636 176.094 0.271 0.000 1.029 54 V CA -0.950 61.558 62.300 0.347 0.000 0.874 54 V CB 1.749 33.837 31.823 0.442 0.000 0.985 54 V HN 0.784 nan 8.190 nan 0.000 0.438 55 N N 4.762 123.595 118.700 0.222 0.000 2.419 55 N HA 0.504 5.244 4.740 0.001 0.000 0.277 55 N C -0.866 174.701 175.510 0.094 0.000 1.006 55 N CA -0.287 52.852 53.050 0.148 0.000 0.923 55 N CB 1.878 40.433 38.487 0.115 0.000 1.140 55 N HN 0.522 nan 8.380 nan 0.000 0.488 56 L N 2.790 124.070 121.223 0.094 0.000 2.272 56 L HA 0.354 4.695 4.340 0.001 0.000 0.284 56 L C 0.327 177.225 176.870 0.047 0.000 1.045 56 L CA -0.533 54.339 54.840 0.054 0.000 0.842 56 L CB 0.601 42.730 42.059 0.116 0.000 1.224 56 L HN 0.162 nan 8.230 nan 0.000 0.430 57 K N 3.551 123.965 120.400 0.023 0.000 2.253 57 K HA 0.721 5.041 4.320 0.001 0.000 0.277 57 K C -0.387 176.223 176.600 0.016 0.000 1.053 57 K CA -0.288 56.016 56.287 0.028 0.000 0.892 57 K CB 2.125 34.644 32.500 0.031 0.000 1.102 57 K HN 0.587 nan 8.250 nan 0.000 0.469 58 A N 1.328 124.157 122.820 0.014 0.000 2.423 58 A HA 0.285 4.605 4.320 0.001 0.000 0.304 58 A C 1.115 178.701 177.584 0.004 0.000 1.104 58 A CA -0.631 51.407 52.037 0.003 0.000 0.757 58 A CB 1.600 20.594 19.000 -0.010 0.000 1.313 58 A HN 0.663 nan 8.150 nan 0.000 0.423 59 S N 0.397 116.097 115.700 -0.000 0.000 2.413 59 S HA -0.180 4.290 4.470 0.001 0.000 0.237 59 S C 1.623 176.220 174.600 -0.004 0.000 1.044 59 S CA 2.861 61.060 58.200 -0.001 0.000 1.024 59 S CB -0.307 62.890 63.200 -0.005 0.000 0.829 59 S HN 0.810 nan 8.310 nan 0.000 0.475 60 T N 0.265 114.813 114.554 -0.011 0.000 2.978 60 T HA 0.461 4.811 4.350 0.001 0.000 0.262 60 T C 0.764 175.456 174.700 -0.014 0.000 1.063 60 T CA 0.915 63.003 62.100 -0.019 0.000 1.140 60 T CB 0.004 68.853 68.868 -0.033 0.000 0.886 60 T HN 0.749 nan 8.240 nan 0.000 0.470 61 G N -0.363 108.437 108.800 -0.000 0.000 2.337 61 G HA2 0.366 4.326 3.960 0.001 0.000 0.298 61 G HA3 0.366 4.326 3.960 0.001 0.000 0.298 61 G C -1.399 173.525 174.900 0.039 0.000 1.335 61 G CA -0.860 44.253 45.100 0.021 0.000 0.875 61 G HN -0.028 nan 8.290 nan 0.000 0.579 62 T N 0.266 114.871 114.554 0.085 0.000 2.797 62 T HA 0.617 4.968 4.350 0.001 0.000 0.279 62 T C -0.064 174.708 174.700 0.120 0.000 0.991 62 T CA -0.343 61.812 62.100 0.092 0.000 0.979 62 T CB 1.601 70.527 68.868 0.096 0.000 0.943 62 T HN 0.643 nan 8.240 nan 0.000 0.444 63 V N 3.176 123.150 119.914 0.100 0.000 2.547 63 V HA 0.624 4.745 4.120 0.001 0.000 0.299 63 V C 0.106 176.297 176.094 0.161 0.000 1.040 63 V CA -0.566 61.814 62.300 0.132 0.000 0.913 63 V CB 1.931 33.808 31.823 0.090 0.000 0.992 63 V HN 0.963 nan 8.190 nan 0.000 0.449 64 S N 4.188 119.963 115.700 0.125 0.000 2.677 64 S HA 0.835 5.306 4.470 0.001 0.000 0.304 64 S C -0.831 173.917 174.600 0.246 0.000 1.108 64 S CA -0.705 57.590 58.200 0.159 0.000 0.944 64 S CB 1.780 65.047 63.200 0.112 0.000 1.127 64 S HN 0.495 nan 8.310 nan 0.000 0.511 65 L N 0.848 122.289 121.223 0.363 0.000 2.354 65 L HA 0.828 5.169 4.340 0.001 0.000 0.264 65 L C -0.500 176.631 176.870 0.436 0.000 1.008 65 L CA -1.114 53.961 54.840 0.391 0.000 0.819 65 L CB 1.849 44.082 42.059 0.290 0.000 1.339 65 L HN 0.728 nan 8.230 nan 0.000 0.420 66 A N 2.022 125.037 122.820 0.324 0.000 2.288 66 A HA 0.784 5.104 4.320 0.001 0.000 0.320 66 A C -0.792 176.862 177.584 0.116 0.000 1.217 66 A CA -0.475 51.585 52.037 0.037 0.000 0.840 66 A CB 1.280 20.082 19.000 -0.330 0.000 1.179 66 A HN 0.384 nan 8.150 nan 0.000 0.504 67 V N 3.006 123.064 119.914 0.239 0.000 2.531 67 V HA 0.316 4.437 4.120 0.001 0.000 0.301 67 V C 0.026 176.357 176.094 0.395 0.000 1.034 67 V CA -0.565 61.905 62.300 0.284 0.000 0.865 67 V CB 1.585 33.540 31.823 0.219 0.000 0.995 67 V HN 1.025 nan 8.190 nan 0.000 0.424 68 Q N 3.681 123.708 119.800 0.378 0.000 2.296 68 Q HA 0.267 4.608 4.340 0.001 0.000 0.262 68 Q C 0.962 176.996 176.000 0.056 0.000 0.981 68 Q CA -0.137 55.747 55.803 0.134 0.000 0.905 68 Q CB 0.858 29.736 28.738 0.233 0.000 1.186 68 Q HN 0.610 nan 8.270 nan 0.000 0.399 69 R N 1.149 121.616 120.500 -0.056 0.000 2.119 69 R HA -0.072 4.268 4.340 0.001 0.000 0.222 69 R C 2.150 178.465 176.300 0.025 0.000 1.088 69 R CA 1.332 57.432 56.100 0.001 0.000 0.984 69 R CB 0.107 30.396 30.300 -0.017 0.000 0.884 69 R HN 0.739 nan 8.270 nan 0.000 0.447 70 S N 0.779 116.481 115.700 0.003 0.000 2.453 70 S HA -0.111 4.360 4.470 0.001 0.000 0.231 70 S C 1.136 175.821 174.600 0.142 0.000 1.005 70 S CA 1.162 59.387 58.200 0.041 0.000 0.949 70 S CB -0.343 62.855 63.200 -0.003 0.000 0.774 70 S HN 0.645 nan 8.310 nan 0.000 0.510 71 N N -0.337 118.485 118.700 0.203 0.000 2.039 71 N HA 0.235 4.975 4.740 0.001 0.000 0.228 71 N C 0.204 175.899 175.510 0.308 0.000 1.369 71 N CA 0.045 53.333 53.050 0.398 0.000 0.806 71 N CB 0.170 38.868 38.487 0.352 0.000 1.190 71 N HN 0.204 nan 8.380 nan 0.000 0.506 72 L N -0.434 120.896 121.223 0.178 0.000 4.496 72 L HA -0.232 4.108 4.340 0.001 0.000 0.419 72 L C 0.175 177.127 176.870 0.137 0.000 1.139 72 L CA 0.459 55.353 54.840 0.091 0.000 0.975 72 L CB -1.801 40.216 42.059 -0.070 0.000 2.099 72 L HN 0.463 nan 8.230 nan 0.000 0.818 73 A N 0.336 123.300 122.820 0.239 0.000 2.409 73 A HA 0.553 4.873 4.320 0.001 0.000 0.267 73 A C 0.418 178.177 177.584 0.291 0.000 1.127 73 A CA -0.146 52.071 52.037 0.300 0.000 0.795 73 A CB 0.556 19.830 19.000 0.457 0.000 1.061 73 A HN 0.061 nan 8.150 nan 0.000 0.502 74 V N 2.648 122.703 119.914 0.235 0.000 2.572 74 V HA 0.253 4.374 4.120 0.001 0.000 0.291 74 V C 1.333 177.464 176.094 0.062 0.000 1.039 74 V CA 0.932 63.344 62.300 0.187 0.000 1.055 74 V CB 0.667 32.628 31.823 0.230 0.000 0.969 74 V HN 1.085 nan 8.190 nan 0.000 0.482 75 A N 3.827 126.486 122.820 -0.269 0.000 2.035 75 A HA 0.792 5.112 4.320 0.001 0.000 0.208 75 A C 0.886 178.161 177.584 -0.516 0.000 1.206 75 A CA 0.827 52.330 52.037 -0.891 0.000 0.773 75 A CB 0.238 18.536 19.000 -1.170 0.000 0.878 75 A HN 1.315 nan 8.150 nan 0.000 0.469 76 A N -1.708 120.954 122.820 -0.264 0.000 2.566 76 A HA 0.604 4.925 4.320 0.001 0.000 0.290 76 A C -1.211 176.478 177.584 0.176 0.000 1.071 76 A CA -0.205 51.773 52.037 -0.098 0.000 0.658 76 A CB 0.198 19.230 19.000 0.054 0.000 1.285 76 A HN 1.312 nan 8.150 nan 0.000 0.427 77 Y N -1.035 119.290 120.300 0.041 0.000 2.609 77 Y HA 0.873 5.424 4.550 0.001 0.000 0.342 77 Y C -1.430 174.378 175.900 -0.153 0.000 1.058 77 Y CA -1.719 56.408 58.100 0.046 0.000 1.055 77 Y CB 1.457 40.016 38.460 0.166 0.000 1.292 77 Y HN 0.997 nan 8.280 nan 0.000 0.476 78 L N 2.584 123.584 121.223 -0.371 0.000 2.410 78 L HA 1.006 5.346 4.340 0.001 0.000 0.270 78 L C -1.324 175.498 176.870 -0.081 0.000 0.983 78 L CA -0.474 54.013 54.840 -0.588 0.000 0.822 78 L CB 1.804 43.134 42.059 -1.215 0.000 1.285 78 L HN 1.175 nan 8.230 nan 0.000 0.409 79 A N 3.875 126.731 122.820 0.060 0.000 2.605 79 A HA 0.556 4.877 4.320 0.001 0.000 0.294 79 A C -1.497 176.150 177.584 0.105 0.000 1.062 79 A CA -0.882 51.269 52.037 0.190 0.000 0.682 79 A CB 1.301 20.424 19.000 0.206 0.000 1.278 79 A HN 0.561 nan 8.150 nan 0.000 0.410 80 K N 1.114 121.420 120.400 -0.157 0.000 2.237 80 K HA 0.233 4.553 4.320 0.001 0.000 0.270 80 K C 0.143 176.649 176.600 -0.157 0.000 1.015 80 K CA -0.254 55.795 56.287 -0.398 0.000 0.949 80 K CB 0.707 32.835 32.500 -0.621 0.000 0.976 80 K HN 0.853 nan 8.250 nan 0.000 0.472 81 N N 0.222 118.840 118.700 -0.135 0.000 2.752 81 N HA -0.031 4.710 4.740 0.001 0.000 0.316 81 N C 0.433 175.896 175.510 -0.079 0.000 1.343 81 N CA -0.379 52.636 53.050 -0.059 0.000 0.875 81 N CB -0.120 38.358 38.487 -0.015 0.000 1.120 81 N HN 0.538 nan 8.380 nan 0.000 0.562 82 N N -1.441 117.230 118.700 -0.049 0.000 2.515 82 N HA 0.023 4.763 4.740 0.001 0.000 0.185 82 N C -0.096 175.380 175.510 -0.056 0.000 1.109 82 N CA 0.309 53.330 53.050 -0.049 0.000 0.903 82 N CB -0.141 38.328 38.487 -0.030 0.000 0.969 82 N HN 0.487 nan 8.380 nan 0.000 0.450 83 N N 0.222 118.883 118.700 -0.065 0.000 2.204 83 N HA 0.064 4.805 4.740 0.001 0.000 0.219 83 N C -0.823 174.633 175.510 -0.090 0.000 1.151 83 N CA -0.169 52.843 53.050 -0.064 0.000 0.867 83 N CB 0.430 38.888 38.487 -0.048 0.000 1.043 83 N HN -0.068 nan 8.380 nan 0.000 0.516 84 K N 0.559 120.880 120.400 -0.131 0.000 3.181 84 K HA -0.192 4.128 4.320 0.001 0.000 0.269 84 K C -1.035 175.446 176.600 -0.199 0.000 1.097 84 K CA 0.702 56.881 56.287 -0.180 0.000 0.783 84 K CB -2.318 30.110 32.500 -0.120 0.000 1.267 84 K HN 0.488 nan 8.250 nan 0.000 0.484 85 Q N -0.157 119.511 119.800 -0.219 0.000 2.285 85 Q HA 0.418 4.759 4.340 0.001 0.000 0.269 85 Q C -0.600 175.280 176.000 -0.200 0.000 1.030 85 Q CA -0.798 54.902 55.803 -0.172 0.000 0.788 85 Q CB 1.256 29.947 28.738 -0.078 0.000 1.266 85 Q HN 0.055 nan 8.270 nan 0.000 0.438 86 F N 1.888 121.790 119.950 -0.081 0.000 2.484 86 F HA 0.289 4.816 4.527 0.001 0.000 0.360 86 F C 0.703 176.395 175.800 -0.181 0.000 1.101 86 F CA 0.264 58.190 58.000 -0.123 0.000 1.251 86 F CB 0.631 39.561 39.000 -0.117 0.000 1.132 86 F HN 0.329 nan 8.300 nan 0.000 0.570 87 R N 2.148 122.617 120.500 -0.052 0.000 2.673 87 R HA 0.800 5.140 4.340 0.001 0.000 0.281 87 R C -1.643 174.302 176.300 -0.592 0.000 0.991 87 R CA -0.733 55.155 56.100 -0.354 0.000 0.896 87 R CB 1.514 31.520 30.300 -0.490 0.000 1.201 87 R HN 0.718 nan 8.270 nan 0.000 0.457 88 A N 3.247 125.714 122.820 -0.588 0.000 2.312 88 A HA 0.661 4.982 4.320 0.001 0.000 0.328 88 A C -1.601 175.585 177.584 -0.663 0.000 1.158 88 A CA -0.453 51.258 52.037 -0.545 0.000 0.821 88 A CB 0.652 19.567 19.000 -0.143 0.000 1.170 88 A HN 0.660 nan 8.150 nan 0.000 0.490 89 Y N 0.343 120.430 120.300 -0.355 0.000 2.406 89 Y HA 0.531 5.082 4.550 0.001 0.000 0.340 89 Y C -0.555 175.231 175.900 -0.190 0.000 0.975 89 Y CA -0.643 57.277 58.100 -0.300 0.000 1.056 89 Y CB 1.652 39.877 38.460 -0.392 0.000 1.210 89 Y HN 0.735 nan 8.280 nan 0.000 0.448 90 Y N -0.566 119.685 120.300 -0.082 0.000 2.499 90 Y HA 0.766 5.316 4.550 0.001 0.000 0.347 90 Y C -1.054 174.757 175.900 -0.148 0.000 0.987 90 Y CA -2.627 55.357 58.100 -0.194 0.000 1.044 90 Y CB 0.711 39.104 38.460 -0.112 0.000 1.245 90 Y HN 0.384 nan 8.280 nan 0.000 0.461 91 F N 1.825 121.844 119.950 0.114 0.000 2.629 91 F HA 0.084 4.611 4.527 0.001 0.000 0.377 91 F C 1.033 176.911 175.800 0.129 0.000 1.101 91 F CA -0.297 57.735 58.000 0.053 0.000 1.301 91 F CB 0.444 39.543 39.000 0.165 0.000 1.062 91 F HN 0.553 nan 8.300 nan 0.000 0.583 92 K N 2.021 122.543 120.400 0.202 0.000 2.466 92 K HA 0.212 4.532 4.320 0.001 0.000 0.278 92 K C 1.135 177.886 176.600 0.251 0.000 1.048 92 K CA 1.067 57.453 56.287 0.165 0.000 1.088 92 K CB -0.323 32.241 32.500 0.106 0.000 0.884 92 K HN 0.917 nan 8.250 nan 0.000 0.478 93 G N 3.784 112.744 108.800 0.267 0.000 2.179 93 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 93 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 93 G C -0.034 175.009 174.900 0.238 0.000 0.977 93 G CA 0.042 45.269 45.100 0.213 0.000 0.641 93 G HN 0.614 nan 8.290 nan 0.000 0.533 94 F N 2.000 122.108 119.950 0.263 0.000 2.538 94 F HA 0.458 4.986 4.527 0.000 0.000 0.371 94 F C 0.999 176.904 175.800 0.175 0.000 1.087 94 F CA -0.306 57.845 58.000 0.252 0.000 1.250 94 F CB 0.784 39.998 39.000 0.356 0.000 1.110 94 F HN 0.049 nan 8.300 nan 0.000 0.570 95 Q N 7.273 127.050 119.800 -0.039 0.000 3.004 95 Q HA 0.216 4.557 4.340 0.001 0.000 0.256 95 Q C -0.405 175.805 176.000 0.351 0.000 1.387 95 Q CA 0.333 56.187 55.803 0.085 0.000 0.962 95 Q CB -0.165 28.536 28.738 -0.062 0.000 1.676 95 Q HN 0.623 nan 8.270 nan 0.000 0.568 96 I N 0.026 120.783 120.570 0.311 0.000 2.608 96 I HA 0.390 4.560 4.170 0.001 0.000 0.295 96 I C -0.007 176.047 176.117 -0.105 0.000 1.049 96 I CA -0.541 60.839 61.300 0.133 0.000 1.063 96 I CB 2.037 39.946 38.000 -0.152 0.000 1.248 96 I HN 0.262 nan 8.210 nan 0.000 0.424 97 T N 1.251 115.758 114.554 -0.078 0.000 2.912 97 T HA 0.315 4.665 4.350 0.001 0.000 0.280 97 T C 0.882 175.482 174.700 -0.166 0.000 0.989 97 T CA -0.193 61.846 62.100 -0.101 0.000 0.995 97 T CB 1.551 70.404 68.868 -0.026 0.000 1.077 97 T HN 0.659 nan 8.240 nan 0.000 0.531 98 T N 1.478 115.956 114.554 -0.126 0.000 2.777 98 T HA -0.086 4.264 4.350 0.001 0.000 0.266 98 T C 1.931 176.574 174.700 -0.096 0.000 1.040 98 T CA 1.200 63.232 62.100 -0.114 0.000 1.141 98 T CB -0.525 68.304 68.868 -0.064 0.000 0.868 98 T HN 0.598 nan 8.240 nan 0.000 0.444 99 N N 1.572 120.231 118.700 -0.069 0.000 2.061 99 N HA -0.107 4.633 4.740 0.001 0.000 0.193 99 N C 2.044 177.508 175.510 -0.077 0.000 1.030 99 N CA 1.290 54.307 53.050 -0.055 0.000 0.856 99 N CB -0.354 38.115 38.487 -0.029 0.000 1.023 99 N HN 0.539 nan 8.380 nan 0.000 0.424 100 Q N -0.522 119.225 119.800 -0.088 0.000 2.119 100 Q HA 0.006 4.346 4.340 0.001 0.000 0.201 100 Q C 1.548 177.391 176.000 -0.262 0.000 0.972 100 Q CA 0.609 56.340 55.803 -0.121 0.000 0.847 100 Q CB 0.014 28.721 28.738 -0.052 0.000 0.903 100 Q HN 0.200 nan 8.270 nan 0.000 0.433 101 L N 1.109 122.159 121.223 -0.288 0.000 2.093 101 L HA -0.136 4.205 4.340 0.001 0.000 0.208 101 L C 1.756 178.502 176.870 -0.207 0.000 1.085 101 L CA 1.466 56.110 54.840 -0.327 0.000 0.755 101 L CB -1.233 40.701 42.059 -0.208 0.000 0.904 101 L HN 0.276 nan 8.230 nan 0.000 0.435 102 N N 0.074 118.697 118.700 -0.129 0.000 2.104 102 N HA -0.177 4.563 4.740 0.001 0.000 0.190 102 N C 1.604 177.061 175.510 -0.089 0.000 1.024 102 N CA 1.101 54.105 53.050 -0.076 0.000 0.853 102 N CB -0.318 38.135 38.487 -0.057 0.000 1.008 102 N HN 0.412 nan 8.380 nan 0.000 0.424 103 N N 0.698 119.328 118.700 -0.117 0.000 2.106 103 N HA -0.041 4.699 4.740 0.001 0.000 0.188 103 N C 1.859 177.275 175.510 -0.156 0.000 1.029 103 N CA 0.756 53.740 53.050 -0.110 0.000 0.848 103 N CB -0.158 38.276 38.487 -0.090 0.000 1.007 103 N HN 0.203 nan 8.380 nan 0.000 0.423 104 L N -0.505 120.537 121.223 -0.301 0.000 2.109 104 L HA -0.033 4.308 4.340 0.001 0.000 0.207 104 L C 0.106 176.776 176.870 -0.333 0.000 1.086 104 L CA 0.877 55.441 54.840 -0.460 0.000 0.760 104 L CB -0.079 41.439 42.059 -0.902 0.000 0.910 104 L HN 0.015 nan 8.230 nan 0.000 0.437 105 F N -0.369 119.507 119.950 -0.123 0.000 2.523 105 F HA 0.331 4.859 4.527 0.001 0.000 0.322 105 F C -1.616 174.089 175.800 -0.157 0.000 1.361 105 F CA -3.258 54.646 58.000 -0.160 0.000 1.151 105 F CB -0.185 38.711 39.000 -0.173 0.000 1.391 105 F HN -0.138 nan 8.300 nan 0.000 0.566 106 P HA -0.173 nan 4.420 nan 0.000 0.223 106 P C 0.757 178.026 177.300 -0.052 0.000 1.144 106 P CA 1.326 64.411 63.100 -0.025 0.000 0.783 106 P CB 0.398 32.077 31.700 -0.035 0.000 0.771 107 E N 0.101 120.222 120.200 -0.131 0.000 2.409 107 E HA 0.042 4.393 4.350 0.001 0.000 0.198 107 E C 1.090 177.635 176.600 -0.092 0.000 1.024 107 E CA 0.895 57.164 56.400 -0.218 0.000 0.861 107 E CB -0.373 28.866 29.700 -0.769 0.000 0.788 107 E HN 0.247 nan 8.360 nan 0.000 0.521 108 A N 0.672 123.459 122.820 -0.055 0.000 3.355 108 A HA 0.268 4.588 4.320 0.001 0.000 0.290 108 A C -0.297 177.284 177.584 -0.005 0.000 0.973 108 A CA -0.573 51.449 52.037 -0.025 0.000 0.933 108 A CB 0.249 19.209 19.000 -0.065 0.000 1.138 108 A HN -0.048 nan 8.150 nan 0.000 0.490 109 T N 1.024 115.573 114.554 -0.008 0.000 2.884 109 T HA 0.553 4.903 4.350 0.001 0.000 0.298 109 T C 0.691 175.383 174.700 -0.013 0.000 0.998 109 T CA 1.369 63.462 62.100 -0.011 0.000 1.124 109 T CB 0.863 69.724 68.868 -0.013 0.000 0.931 109 T HN 2.024 nan 8.240 nan 0.000 0.531 110 G N 1.262 110.052 108.800 -0.016 0.000 2.712 110 G HA2 -0.160 3.801 3.960 0.001 0.000 0.686 110 G HA3 -0.160 3.801 3.960 0.001 0.000 0.686 110 G C 0.828 175.722 174.900 -0.009 0.000 1.321 110 G CA -0.392 44.700 45.100 -0.013 0.000 0.813 110 G HN 1.224 nan 8.290 nan 0.000 0.599 111 V N -1.377 118.536 119.914 -0.002 0.000 2.453 111 V HA -0.130 3.991 4.120 0.001 0.000 0.252 111 V C 2.638 178.735 176.094 0.005 0.000 1.068 111 V CA 2.899 65.206 62.300 0.012 0.000 1.070 111 V CB -0.977 30.858 31.823 0.022 0.000 0.664 111 V HN 1.154 nan 8.190 nan 0.000 0.461 112 S N 1.206 116.903 115.700 -0.005 0.000 2.465 112 S HA -0.106 4.364 4.470 0.001 0.000 0.241 112 S C 1.533 176.113 174.600 -0.033 0.000 1.000 112 S CA 1.664 59.856 58.200 -0.013 0.000 0.964 112 S CB -0.494 62.700 63.200 -0.011 0.000 0.763 112 S HN 0.795 nan 8.310 nan 0.000 0.512 113 N N 0.599 119.275 118.700 -0.041 0.000 2.171 113 N HA 0.157 4.897 4.740 0.001 0.000 0.212 113 N C -0.534 174.903 175.510 -0.123 0.000 1.184 113 N CA 0.098 53.101 53.050 -0.078 0.000 0.888 113 N CB 0.676 39.131 38.487 -0.053 0.000 1.038 113 N HN 0.457 nan 8.380 nan 0.000 0.517 114 Q N 0.711 120.473 119.800 -0.064 0.000 2.333 114 Q HA 0.334 4.675 4.340 0.001 0.000 0.268 114 Q C -0.847 175.162 176.000 0.015 0.000 1.007 114 Q CA -0.354 55.443 55.803 -0.011 0.000 0.810 114 Q CB 2.550 31.342 28.738 0.089 0.000 1.264 114 Q HN 0.051 nan 8.270 nan 0.000 0.452 115 Q N 2.351 122.084 119.800 -0.111 0.000 2.333 115 Q HA 0.231 4.571 4.340 0.001 0.000 0.268 115 Q C -1.133 174.608 176.000 -0.432 0.000 1.007 115 Q CA -0.503 55.200 55.803 -0.166 0.000 0.810 115 Q CB 1.519 30.175 28.738 -0.136 0.000 1.264 115 Q HN 0.583 nan 8.270 nan 0.000 0.452 116 E N 4.324 124.189 120.200 -0.559 0.000 2.265 116 E HA 0.107 4.458 4.350 0.001 0.000 0.272 116 E C -0.493 175.888 176.600 -0.365 0.000 1.067 116 E CA -0.191 55.712 56.400 -0.828 0.000 0.900 116 E CB 0.535 29.971 29.700 -0.440 0.000 1.017 116 E HN 0.606 nan 8.360 nan 0.000 0.431 117 L N 3.306 124.310 121.223 -0.366 0.000 2.499 117 L HA 0.008 4.348 4.340 0.001 0.000 0.281 117 L C 1.801 178.587 176.870 -0.139 0.000 1.234 117 L CA 0.278 54.966 54.840 -0.254 0.000 0.839 117 L CB 0.364 42.124 42.059 -0.499 0.000 1.104 117 L HN 0.825 nan 8.230 nan 0.000 0.500 118 G N 1.533 110.341 108.800 0.014 0.000 2.498 118 G HA2 -0.153 3.807 3.960 0.001 0.000 0.219 118 G HA3 -0.153 3.807 3.960 0.001 0.000 0.219 118 G C 0.083 175.130 174.900 0.246 0.000 1.119 118 G CA 0.630 45.825 45.100 0.159 0.000 0.766 118 G HN 0.651 nan 8.290 nan 0.000 0.552 119 Y N -2.614 117.760 120.300 0.123 0.000 2.605 119 Y HA 0.772 5.323 4.550 0.002 0.000 0.343 119 Y C 0.471 176.496 175.900 0.209 0.000 1.036 119 Y CA -1.970 56.211 58.100 0.135 0.000 1.065 119 Y CB 0.664 39.195 38.460 0.118 0.000 1.288 119 Y HN 0.078 nan 8.280 nan 0.000 0.481 120 G N -0.092 108.846 108.800 0.229 0.000 2.532 120 G HA2 0.355 4.316 3.960 0.001 0.000 0.291 120 G HA3 0.355 4.316 3.960 0.001 0.000 0.291 120 G C 0.112 174.906 174.900 -0.176 0.000 1.349 120 G CA -0.387 44.784 45.100 0.118 0.000 1.038 120 G HN 0.931 nan 8.290 nan 0.000 0.518 121 E N -0.946 119.030 120.200 -0.374 0.000 2.299 121 E HA 0.022 4.372 4.350 0.001 0.000 0.193 121 E C 1.323 177.611 176.600 -0.521 0.000 0.998 121 E CA 0.559 56.416 56.400 -0.905 0.000 0.851 121 E CB -0.141 29.312 29.700 -0.411 0.000 0.795 121 E HN 0.348 nan 8.360 nan 0.000 0.492 122 S N -0.133 115.417 115.700 -0.249 0.000 2.563 122 S HA -0.060 4.410 4.470 0.001 0.000 0.284 122 S C 0.572 175.099 174.600 -0.121 0.000 1.331 122 S CA -0.558 57.539 58.200 -0.172 0.000 1.047 122 S CB 0.292 63.465 63.200 -0.044 0.000 0.859 122 S HN 0.193 nan 8.310 nan 0.000 0.514 123 Y N 2.531 122.859 120.300 0.047 0.000 2.165 123 Y HA 0.056 4.607 4.550 0.002 0.000 0.286 123 Y C -0.630 175.313 175.900 0.071 0.000 1.155 123 Y CA 1.026 59.166 58.100 0.066 0.000 1.164 123 Y CB -2.211 36.314 38.460 0.108 0.000 0.978 123 Y HN 0.574 nan 8.280 nan 0.000 0.513 124 P HA -0.154 nan 4.420 nan 0.000 0.216 124 P C 1.620 178.970 177.300 0.083 0.000 1.153 124 P CA 1.537 64.719 63.100 0.136 0.000 0.848 124 P CB 0.024 31.762 31.700 0.064 0.000 0.787 125 Q N -0.379 119.467 119.800 0.076 0.000 2.014 125 Q HA -0.162 4.179 4.340 0.001 0.000 0.207 125 Q C 2.269 178.315 176.000 0.077 0.000 0.993 125 Q CA 1.590 57.454 55.803 0.101 0.000 0.850 125 Q CB -1.082 27.736 28.738 0.132 0.000 0.916 125 Q HN 0.348 nan 8.270 nan 0.000 0.417 126 I N 0.428 121.065 120.570 0.111 0.000 2.315 126 I HA -0.262 3.908 4.170 0.001 0.000 0.248 126 I C 2.453 178.565 176.117 -0.009 0.000 1.117 126 I CA 0.928 62.279 61.300 0.084 0.000 1.404 126 I CB -0.239 37.875 38.000 0.190 0.000 1.071 126 I HN 0.221 nan 8.210 nan 0.000 0.419 127 Q N 0.476 120.308 119.800 0.054 0.000 2.119 127 Q HA -0.223 4.118 4.340 0.001 0.000 0.201 127 Q C 1.982 177.968 176.000 -0.024 0.000 0.972 127 Q CA 1.788 57.609 55.803 0.030 0.000 0.847 127 Q CB -0.213 28.567 28.738 0.070 0.000 0.903 127 Q HN 0.451 nan 8.270 nan 0.000 0.433 128 N N 0.531 119.211 118.700 -0.033 0.000 2.069 128 N HA -0.187 4.554 4.740 0.001 0.000 0.191 128 N C 1.562 177.000 175.510 -0.120 0.000 1.031 128 N CA 1.711 54.727 53.050 -0.056 0.000 0.852 128 N CB -0.191 38.275 38.487 -0.036 0.000 1.018 128 N HN 0.231 nan 8.380 nan 0.000 0.423 129 A N -0.138 122.531 122.820 -0.252 0.000 1.933 129 A HA 0.124 4.445 4.320 0.001 0.000 0.218 129 A C 2.254 179.709 177.584 -0.214 0.000 1.175 129 A CA 1.753 53.580 52.037 -0.350 0.000 0.628 129 A CB -1.034 17.423 19.000 -0.906 0.000 0.814 129 A HN 0.482 nan 8.150 nan 0.000 0.444 130 A N -1.982 120.740 122.820 -0.163 0.000 2.021 130 A HA 0.385 4.705 4.320 0.001 0.000 0.216 130 A C 1.981 179.534 177.584 -0.051 0.000 1.163 130 A CA 1.380 53.369 52.037 -0.080 0.000 0.676 130 A CB -0.826 18.150 19.000 -0.040 0.000 0.818 130 A HN 1.887 nan 8.150 nan 0.000 0.453 131 G N -1.549 107.221 108.800 -0.049 0.000 2.143 131 G HA2 -0.093 3.868 3.960 0.001 0.000 0.248 131 G HA3 -0.093 3.868 3.960 0.001 0.000 0.248 131 G C 0.205 175.093 174.900 -0.020 0.000 0.991 131 G CA 0.759 45.841 45.100 -0.031 0.000 0.689 131 G HN 1.756 nan 8.290 nan 0.000 0.522 132 V N -3.225 116.678 119.914 -0.017 0.000 3.188 132 V HA 0.941 5.061 4.120 0.001 0.000 0.305 132 V C 0.315 176.404 176.094 -0.009 0.000 1.232 132 V CA -0.228 62.064 62.300 -0.013 0.000 1.043 132 V CB 1.436 33.250 31.823 -0.016 0.000 1.068 132 V HN 1.135 nan 8.190 nan 0.000 0.439 133 T N -1.201 113.343 114.554 -0.017 0.000 2.902 133 T HA 0.496 4.847 4.350 0.001 0.000 0.280 133 T C 0.971 175.638 174.700 -0.055 0.000 0.992 133 T CA -0.286 61.797 62.100 -0.028 0.000 1.015 133 T CB 1.469 70.316 68.868 -0.036 0.000 1.044 133 T HN 0.737 nan 8.240 nan 0.000 0.520 134 R N 0.186 120.623 120.500 -0.104 0.000 2.096 134 R HA -0.167 4.173 4.340 0.001 0.000 0.240 134 R C 2.749 178.983 176.300 -0.109 0.000 1.139 134 R CA 2.037 58.049 56.100 -0.148 0.000 0.952 134 R CB -0.385 29.743 30.300 -0.287 0.000 0.854 134 R HN 0.711 nan 8.270 nan 0.000 0.436 135 Q N 0.349 120.086 119.800 -0.105 0.000 2.050 135 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 135 Q C 2.217 178.181 176.000 -0.059 0.000 0.980 135 Q CA 1.573 57.326 55.803 -0.083 0.000 0.840 135 Q CB 0.036 28.725 28.738 -0.083 0.000 0.898 135 Q HN 0.474 nan 8.270 nan 0.000 0.424 136 Q N -0.148 119.622 119.800 -0.050 0.000 2.084 136 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 136 Q C 2.022 178.001 176.000 -0.036 0.000 0.978 136 Q CA 1.366 57.146 55.803 -0.037 0.000 0.844 136 Q CB -0.185 28.535 28.738 -0.029 0.000 0.898 136 Q HN 0.347 nan 8.270 nan 0.000 0.426 137 A N 0.731 123.528 122.820 -0.038 0.000 1.902 137 A HA 0.168 4.489 4.320 0.001 0.000 0.217 137 A C 1.240 178.804 177.584 -0.034 0.000 1.181 137 A CA 1.223 53.242 52.037 -0.031 0.000 0.623 137 A CB -1.033 17.951 19.000 -0.027 0.000 0.818 137 A HN 0.467 nan 8.150 nan 0.000 0.443 138 G N -2.359 106.416 108.800 -0.042 0.000 2.829 138 G HA2 -0.020 3.941 3.960 0.001 0.000 0.628 138 G HA3 -0.020 3.941 3.960 0.001 0.000 0.628 138 G C -0.635 174.242 174.900 -0.037 0.000 1.412 138 G CA -0.158 44.918 45.100 -0.040 0.000 0.864 138 G HN 0.886 nan 8.290 nan 0.000 0.544 139 L N 0.198 121.400 121.223 -0.035 0.000 2.350 139 L HA 0.929 5.269 4.340 0.001 0.000 0.260 139 L C 0.694 177.528 176.870 -0.061 0.000 1.015 139 L CA -0.214 54.606 54.840 -0.033 0.000 0.821 139 L CB 2.381 44.438 42.059 -0.004 0.000 1.370 139 L HN 2.065 nan 8.230 nan 0.000 0.416 140 G N 0.432 109.175 108.800 -0.095 0.000 2.358 140 G HA2 0.215 4.175 3.960 0.001 0.000 0.301 140 G HA3 0.215 4.175 3.960 0.001 0.000 0.301 140 G C -0.167 174.592 174.900 -0.235 0.000 1.539 140 G CA -0.760 44.234 45.100 -0.176 0.000 0.893 140 G HN 0.304 nan 8.290 nan 0.000 0.636 141 I N 0.247 120.580 120.570 -0.396 0.000 2.286 141 I HA -0.047 4.124 4.170 0.001 0.000 0.245 141 I C 2.624 178.591 176.117 -0.250 0.000 1.104 141 I CA 1.353 62.424 61.300 -0.382 0.000 1.397 141 I CB -0.547 37.102 38.000 -0.586 0.000 1.072 141 I HN 0.623 nan 8.210 nan 0.000 0.417 142 K N 0.586 120.831 120.400 -0.257 0.000 2.148 142 K HA -0.143 4.178 4.320 0.001 0.000 0.204 142 K C 2.058 178.594 176.600 -0.107 0.000 1.050 142 K CA 0.912 57.102 56.287 -0.162 0.000 0.942 142 K CB -0.021 32.386 32.500 -0.155 0.000 0.724 142 K HN 0.269 nan 8.250 nan 0.000 0.446 143 K N 0.825 121.160 120.400 -0.108 0.000 2.026 143 K HA -0.145 4.175 4.320 0.001 0.000 0.208 143 K C 2.136 178.718 176.600 -0.029 0.000 1.048 143 K CA 0.977 57.226 56.287 -0.063 0.000 0.929 143 K CB -0.188 32.274 32.500 -0.063 0.000 0.713 143 K HN 0.010 nan 8.250 nan 0.000 0.439 144 L N 1.056 122.257 121.223 -0.036 0.000 2.017 144 L HA -0.135 4.206 4.340 0.001 0.000 0.208 144 L C 2.163 179.070 176.870 0.062 0.000 1.073 144 L CA 1.973 56.829 54.840 0.026 0.000 0.745 144 L CB -0.734 41.326 42.059 0.002 0.000 0.894 144 L HN 0.116 nan 8.230 nan 0.000 0.432 145 A N -0.933 121.887 122.820 -0.001 0.000 1.902 145 A HA -0.220 4.100 4.320 0.001 0.000 0.217 145 A C 2.228 179.805 177.584 -0.011 0.000 1.181 145 A CA 1.607 53.642 52.037 -0.005 0.000 0.623 145 A CB -0.715 18.262 19.000 -0.039 0.000 0.818 145 A HN 0.544 nan 8.150 nan 0.000 0.443 146 E N 0.941 121.130 120.200 -0.019 0.000 2.038 146 E HA -0.178 4.172 4.350 0.001 0.000 0.195 146 E C 2.306 178.899 176.600 -0.011 0.000 1.000 146 E CA 2.126 58.513 56.400 -0.022 0.000 0.803 146 E CB -0.431 29.254 29.700 -0.026 0.000 0.750 146 E HN 0.662 nan 8.360 nan 0.000 0.448 147 S N -0.303 115.414 115.700 0.029 0.000 2.399 147 S HA -0.208 4.263 4.470 0.001 0.000 0.231 147 S C 2.173 176.778 174.600 0.008 0.000 1.022 147 S CA 1.384 59.620 58.200 0.060 0.000 0.983 147 S CB -0.441 62.842 63.200 0.138 0.000 0.803 147 S HN 0.385 nan 8.310 nan 0.000 0.480 148 M N 2.569 122.156 119.600 -0.022 0.000 2.213 148 M HA -0.114 4.366 4.480 0.001 0.000 0.263 148 M C 2.233 178.360 176.300 -0.287 0.000 1.062 148 M CA 1.856 56.951 55.300 -0.341 0.000 1.105 148 M CB -0.801 31.685 32.600 -0.189 0.000 1.385 148 M HN 0.675 nan 8.290 nan 0.000 0.417 149 T N -1.569 112.898 114.554 -0.144 0.000 2.897 149 T HA -0.120 4.231 4.350 0.001 0.000 0.271 149 T C 1.381 176.012 174.700 -0.115 0.000 1.084 149 T CA 0.953 62.986 62.100 -0.111 0.000 1.123 149 T CB -0.390 68.437 68.868 -0.069 0.000 0.865 149 T HN 0.317 nan 8.240 nan 0.000 0.496 150 K N 1.407 121.730 120.400 -0.127 0.000 2.444 150 K HA 0.262 4.583 4.320 0.001 0.000 0.193 150 K C 1.873 178.390 176.600 -0.139 0.000 1.024 150 K CA 0.582 56.807 56.287 -0.104 0.000 1.077 150 K CB 0.355 32.813 32.500 -0.069 0.000 0.833 150 K HN 0.628 nan 8.250 nan 0.000 0.517 151 V N -3.614 116.166 119.914 -0.223 0.000 3.426 151 V HA 0.215 4.336 4.120 0.001 0.000 0.271 151 V C 0.357 176.370 176.094 -0.135 0.000 1.530 151 V CA -0.366 61.816 62.300 -0.198 0.000 1.021 151 V CB -0.214 31.384 31.823 -0.374 0.000 0.824 151 V HN 0.110 nan 8.190 nan 0.000 0.432 152 N N 1.650 120.249 118.700 -0.168 0.000 2.482 152 N HA 0.440 5.180 4.740 0.001 0.000 0.242 152 N C 1.085 176.540 175.510 -0.092 0.000 1.100 152 N CA 0.668 53.647 53.050 -0.118 0.000 0.946 152 N CB 0.265 38.676 38.487 -0.127 0.000 1.227 152 N HN 0.802 nan 8.380 nan 0.000 0.508 153 G N 1.860 110.604 108.800 -0.092 0.000 2.147 153 G HA2 -0.242 3.719 3.960 0.001 0.000 0.244 153 G HA3 -0.242 3.719 3.960 0.001 0.000 0.244 153 G C -0.051 174.801 174.900 -0.080 0.000 1.005 153 G CA 0.563 45.600 45.100 -0.106 0.000 0.713 153 G HN 0.694 nan 8.290 nan 0.000 0.515 154 V N -3.796 116.080 119.914 -0.063 0.000 3.141 154 V HA 0.974 5.094 4.120 0.001 0.000 0.312 154 V C 0.714 176.791 176.094 -0.029 0.000 1.157 154 V CA -0.777 61.494 62.300 -0.048 0.000 1.041 154 V CB 1.385 33.178 31.823 -0.050 0.000 1.071 154 V HN 1.863 nan 8.190 nan 0.000 0.441 155 A N 1.695 124.503 122.820 -0.021 0.000 2.561 155 A HA 0.364 4.684 4.320 0.001 0.000 0.234 155 A C 0.591 178.176 177.584 0.001 0.000 1.055 155 A CA 0.197 52.232 52.037 -0.003 0.000 0.756 155 A CB -0.145 18.852 19.000 -0.004 0.000 0.986 155 A HN 1.139 nan 8.150 nan 0.000 0.505 156 R N 1.697 122.211 120.500 0.022 0.000 2.438 156 R HA 0.433 4.774 4.340 0.001 0.000 0.287 156 R C -1.467 174.833 176.300 0.001 0.000 1.077 156 R CA -0.102 56.000 56.100 0.003 0.000 1.034 156 R CB 0.418 30.717 30.300 -0.003 0.000 0.993 156 R HN 0.408 nan 8.270 nan 0.000 0.459 157 V N 5.144 125.052 119.914 -0.009 0.000 2.447 157 V HA 0.051 4.172 4.120 0.001 0.000 0.292 157 V C 1.108 177.207 176.094 0.007 0.000 1.021 157 V CA -0.584 61.717 62.300 0.001 0.000 0.850 157 V CB 1.239 33.059 31.823 -0.005 0.000 1.005 157 V HN 1.060 nan 8.190 nan 0.000 0.426 158 E N 4.925 125.142 120.200 0.027 0.000 2.113 158 E HA -0.344 4.007 4.350 0.001 0.000 0.210 158 E C 1.985 178.596 176.600 0.018 0.000 1.040 158 E CA 2.684 59.118 56.400 0.057 0.000 0.847 158 E CB 0.093 29.836 29.700 0.071 0.000 0.755 158 E HN 0.799 nan 8.360 nan 0.000 0.459 159 K N -0.266 120.127 120.400 -0.010 0.000 2.148 159 K HA -0.168 4.153 4.320 0.001 0.000 0.204 159 K C 1.495 178.090 176.600 -0.009 0.000 1.050 159 K CA 1.771 58.041 56.287 -0.030 0.000 0.942 159 K CB 0.021 32.504 32.500 -0.029 0.000 0.724 159 K HN 0.101 nan 8.250 nan 0.000 0.446 160 D N 1.272 121.672 120.400 -0.000 0.000 2.137 160 D HA -0.163 4.477 4.640 0.001 0.000 0.202 160 D C 1.895 178.214 176.300 0.030 0.000 0.970 160 D CA 1.132 55.136 54.000 0.005 0.000 0.837 160 D CB -0.121 40.671 40.800 -0.014 0.000 0.981 160 D HN 0.526 nan 8.370 nan 0.000 0.475 161 E N 1.175 121.389 120.200 0.022 0.000 2.058 161 E HA -0.206 4.144 4.350 0.001 0.000 0.194 161 E C 1.989 178.659 176.600 0.117 0.000 0.997 161 E CA 1.326 57.746 56.400 0.034 0.000 0.801 161 E CB -0.010 29.698 29.700 0.013 0.000 0.746 161 E HN 0.124 nan 8.360 nan 0.000 0.450 162 A N 1.210 124.102 122.820 0.119 0.000 1.902 162 A HA -0.173 4.148 4.320 0.001 0.000 0.217 162 A C 2.203 179.838 177.584 0.086 0.000 1.181 162 A CA 1.477 53.588 52.037 0.123 0.000 0.623 162 A CB -0.806 18.137 19.000 -0.095 0.000 0.818 162 A HN 0.414 nan 8.150 nan 0.000 0.443 163 L N -1.206 120.052 121.223 0.059 0.000 1.989 163 L HA -0.166 4.175 4.340 0.001 0.000 0.211 163 L C 2.229 179.149 176.870 0.083 0.000 1.071 163 L CA 2.608 57.481 54.840 0.056 0.000 0.749 163 L CB -0.888 41.196 42.059 0.041 0.000 0.890 163 L HN 0.454 nan 8.230 nan 0.000 0.431 164 F N -0.110 119.813 119.950 -0.045 0.000 2.063 164 F HA -0.300 4.227 4.527 0.001 0.000 0.298 164 F C 2.099 177.878 175.800 -0.035 0.000 1.109 164 F CA 2.179 60.138 58.000 -0.069 0.000 1.212 164 F CB -0.683 38.227 39.000 -0.149 0.000 0.973 164 F HN 0.099 nan 8.300 nan 0.000 0.480 165 L N -0.476 120.603 121.223 -0.239 0.000 2.046 165 L HA -0.214 4.127 4.340 0.001 0.000 0.208 165 L C 2.511 179.354 176.870 -0.046 0.000 1.077 165 L CA 1.236 55.940 54.840 -0.226 0.000 0.747 165 L CB -0.897 41.233 42.059 0.120 0.000 0.896 165 L HN 0.322 nan 8.230 nan 0.000 0.432 166 L N 0.043 121.291 121.223 0.043 0.000 2.083 166 L HA -0.201 4.139 4.340 0.001 0.000 0.209 166 L C 2.219 179.134 176.870 0.075 0.000 1.083 166 L CA 1.826 56.735 54.840 0.114 0.000 0.752 166 L CB -0.253 41.857 42.059 0.086 0.000 0.899 166 L HN 0.106 nan 8.230 nan 0.000 0.433 167 I N -2.411 118.154 120.570 -0.008 0.000 2.480 167 I HA -0.148 4.022 4.170 0.001 0.000 0.251 167 I C 2.346 178.444 176.117 -0.030 0.000 1.124 167 I CA 0.659 61.950 61.300 -0.015 0.000 1.444 167 I CB -0.176 37.813 38.000 -0.019 0.000 1.098 167 I HN 0.067 nan 8.210 nan 0.000 0.428 168 V N 1.206 121.028 119.914 -0.153 0.000 2.548 168 V HA -0.157 3.963 4.120 0.001 0.000 0.249 168 V C 2.510 178.602 176.094 -0.004 0.000 1.055 168 V CA 1.760 63.967 62.300 -0.154 0.000 1.065 168 V CB 0.182 31.714 31.823 -0.486 0.000 0.681 168 V HN 0.402 nan 8.190 nan 0.000 0.462 169 V N -1.439 118.497 119.914 0.036 0.000 2.490 169 V HA -0.275 3.846 4.120 0.001 0.000 0.250 169 V C 2.100 178.293 176.094 0.165 0.000 1.061 169 V CA 2.174 64.550 62.300 0.128 0.000 1.064 169 V CB -0.964 30.953 31.823 0.158 0.000 0.670 169 V HN 0.640 nan 8.190 nan 0.000 0.461 170 Q N -0.721 119.179 119.800 0.167 0.000 2.062 170 Q HA 0.025 4.365 4.340 0.001 0.000 0.196 170 Q C 2.390 178.486 176.000 0.161 0.000 0.967 170 Q CA 1.455 57.354 55.803 0.160 0.000 0.832 170 Q CB -0.286 28.515 28.738 0.105 0.000 0.899 170 Q HN 0.460 nan 8.270 nan 0.000 0.442 171 M N 0.206 119.896 119.600 0.151 0.000 2.149 171 M HA -0.129 4.352 4.480 0.001 0.000 0.261 171 M C 2.059 178.563 176.300 0.340 0.000 1.064 171 M CA 1.309 56.745 55.300 0.226 0.000 1.102 171 M CB -0.500 32.186 32.600 0.142 0.000 1.369 171 M HN 0.096 nan 8.290 nan 0.000 0.408 172 V N -1.528 118.549 119.914 0.271 0.000 2.599 172 V HA 0.130 4.251 4.120 0.001 0.000 0.237 172 V C 2.472 178.656 176.094 0.150 0.000 1.081 172 V CA 1.385 63.873 62.300 0.314 0.000 1.107 172 V CB -1.233 30.801 31.823 0.353 0.000 0.808 172 V HN 0.424 nan 8.190 nan 0.000 0.486 173 G N 0.387 109.260 108.800 0.123 0.000 2.524 173 G HA2 -0.184 3.777 3.960 0.001 0.000 0.215 173 G HA3 -0.184 3.777 3.960 0.001 0.000 0.215 173 G C 1.366 176.262 174.900 -0.007 0.000 1.239 173 G CA 0.869 45.998 45.100 0.048 0.000 0.798 173 G HN 0.491 nan 8.290 nan 0.000 0.557 174 E N 1.061 121.309 120.200 0.079 0.000 2.106 174 E HA -0.063 4.288 4.350 0.001 0.000 0.192 174 E C 2.859 179.543 176.600 0.140 0.000 0.984 174 E CA 0.953 57.423 56.400 0.117 0.000 0.806 174 E CB -0.445 29.363 29.700 0.179 0.000 0.750 174 E HN 0.379 nan 8.360 nan 0.000 0.458 175 A N 1.678 124.579 122.820 0.135 0.000 1.969 175 A HA -0.018 4.302 4.320 0.001 0.000 0.218 175 A C 2.424 180.015 177.584 0.011 0.000 1.169 175 A CA 1.685 53.805 52.037 0.137 0.000 0.635 175 A CB -0.404 18.722 19.000 0.211 0.000 0.810 175 A HN 0.268 nan 8.150 nan 0.000 0.445 176 A N 0.177 122.956 122.820 -0.068 0.000 1.873 176 A HA -0.124 4.196 4.320 0.001 0.000 0.215 176 A C 2.211 179.645 177.584 -0.250 0.000 1.186 176 A CA 1.383 53.316 52.037 -0.174 0.000 0.616 176 A CB -0.443 18.438 19.000 -0.198 0.000 0.823 176 A HN 0.543 nan 8.150 nan 0.000 0.442 177 R N -2.032 118.235 120.500 -0.388 0.000 2.120 177 R HA -0.003 4.337 4.340 0.001 0.000 0.234 177 R C -0.619 175.225 176.300 -0.760 0.000 1.123 177 R CA 0.754 56.378 56.100 -0.793 0.000 0.975 177 R CB -0.168 29.225 30.300 -1.512 0.000 0.866 177 R HN 0.474 nan 8.270 nan 0.000 0.446 178 F N -0.109 119.748 119.950 -0.156 0.000 2.500 178 F HA 0.265 4.793 4.527 0.001 0.000 0.349 178 F C 0.890 176.715 175.800 0.041 0.000 1.127 178 F CA -0.957 57.035 58.000 -0.015 0.000 0.998 178 F CB 1.819 40.848 39.000 0.048 0.000 1.237 178 F HN -0.382 nan 8.300 nan 0.000 0.439 179 K N 1.970 122.469 120.400 0.166 0.000 2.103 179 K HA -0.241 4.080 4.320 0.001 0.000 0.207 179 K C 1.880 178.606 176.600 0.211 0.000 1.048 179 K CA 1.578 57.943 56.287 0.130 0.000 0.930 179 K CB -0.447 32.097 32.500 0.074 0.000 0.716 179 K HN 0.667 nan 8.250 nan 0.000 0.444 180 Y N 0.700 121.114 120.300 0.190 0.000 2.096 180 Y HA -0.310 4.241 4.550 0.001 0.000 0.278 180 Y C 1.678 177.656 175.900 0.130 0.000 1.192 180 Y CA 2.182 60.386 58.100 0.174 0.000 1.143 180 Y CB -0.192 38.404 38.460 0.226 0.000 0.963 180 Y HN 0.051 nan 8.280 nan 0.000 0.505 181 I N -0.215 120.609 120.570 0.423 0.000 2.233 181 I HA -0.249 3.921 4.170 0.001 0.000 0.243 181 I C 2.542 178.789 176.117 0.217 0.000 1.093 181 I CA 1.626 63.105 61.300 0.298 0.000 1.380 181 I CB -0.554 37.607 38.000 0.267 0.000 1.067 181 I HN 0.297 nan 8.210 nan 0.000 0.413 182 E N 1.361 121.684 120.200 0.204 0.000 2.086 182 E HA -0.306 4.045 4.350 0.001 0.000 0.200 182 E C 1.880 178.587 176.600 0.177 0.000 1.012 182 E CA 1.953 58.473 56.400 0.199 0.000 0.812 182 E CB -0.001 29.738 29.700 0.065 0.000 0.743 182 E HN 0.426 nan 8.360 nan 0.000 0.453 183 N N 0.659 119.412 118.700 0.089 0.000 2.120 183 N HA -0.152 4.589 4.740 0.001 0.000 0.188 183 N C 1.980 177.502 175.510 0.020 0.000 1.024 183 N CA 0.855 53.923 53.050 0.029 0.000 0.852 183 N CB -0.453 38.011 38.487 -0.037 0.000 1.003 183 N HN 0.228 nan 8.380 nan 0.000 0.424 184 L N 0.312 121.531 121.223 -0.007 0.000 2.042 184 L HA -0.147 4.193 4.340 0.001 0.000 0.210 184 L C 2.023 178.932 176.870 0.066 0.000 1.076 184 L CA 0.931 55.767 54.840 -0.007 0.000 0.749 184 L CB -0.237 41.816 42.059 -0.008 0.000 0.893 184 L HN 0.022 nan 8.230 nan 0.000 0.432 185 V N -0.004 119.991 119.914 0.134 0.000 2.358 185 V HA -0.299 3.822 4.120 0.001 0.000 0.246 185 V C 2.372 178.630 176.094 0.273 0.000 1.047 185 V CA 1.499 63.904 62.300 0.175 0.000 1.035 185 V CB -0.248 31.712 31.823 0.228 0.000 0.658 185 V HN 0.350 nan 8.190 nan 0.000 0.452 186 L N 0.175 121.558 121.223 0.267 0.000 2.042 186 L HA -0.193 4.148 4.340 0.001 0.000 0.210 186 L C 2.382 179.337 176.870 0.142 0.000 1.076 186 L CA 1.559 56.513 54.840 0.190 0.000 0.749 186 L CB -0.739 41.362 42.059 0.070 0.000 0.893 186 L HN 0.384 nan 8.230 nan 0.000 0.432 187 N N 0.116 118.870 118.700 0.090 0.000 2.364 187 N HA -0.128 4.613 4.740 0.001 0.000 0.183 187 N C 0.891 176.442 175.510 0.068 0.000 1.022 187 N CA 0.953 54.033 53.050 0.052 0.000 0.883 187 N CB -0.189 38.303 38.487 0.009 0.000 0.965 187 N HN 0.420 nan 8.380 nan 0.000 0.438 188 N N -0.578 118.178 118.700 0.095 0.000 2.282 188 N HA 0.066 4.806 4.740 0.001 0.000 0.240 188 N C 0.474 176.038 175.510 0.090 0.000 1.182 188 N CA -0.219 52.871 53.050 0.067 0.000 0.874 188 N CB 0.163 38.663 38.487 0.023 0.000 1.126 188 N HN 0.057 nan 8.380 nan 0.000 0.516 189 F N 2.049 121.985 119.950 -0.022 0.000 2.154 189 F HA -0.151 4.377 4.527 0.001 0.000 0.301 189 F C 1.502 177.282 175.800 -0.034 0.000 1.087 189 F CA 1.549 59.528 58.000 -0.034 0.000 1.274 189 F CB 0.399 39.389 39.000 -0.016 0.000 1.009 189 F HN -0.010 nan 8.300 nan 0.000 0.485 190 D N -1.119 119.355 120.400 0.123 0.000 2.398 190 D HA 0.059 4.699 4.640 0.001 0.000 0.210 190 D C 0.797 177.098 176.300 0.002 0.000 1.094 190 D CA 0.541 54.580 54.000 0.064 0.000 0.839 190 D CB -0.027 40.839 40.800 0.110 0.000 0.963 190 D HN 0.232 nan 8.370 nan 0.000 0.506 191 T N -2.214 112.333 114.554 -0.012 0.000 2.816 191 T HA 0.505 4.855 4.350 0.001 0.000 0.282 191 T C 1.504 176.176 174.700 -0.046 0.000 0.993 191 T CA -0.316 61.772 62.100 -0.021 0.000 0.994 191 T CB 2.057 70.916 68.868 -0.015 0.000 1.025 191 T HN -0.110 nan 8.240 nan 0.000 0.529 192 A N 0.719 123.517 122.820 -0.038 0.000 1.898 192 A HA 0.009 4.329 4.320 0.001 0.000 0.216 192 A C 2.352 179.905 177.584 -0.052 0.000 1.181 192 A CA 0.891 52.901 52.037 -0.045 0.000 0.620 192 A CB -0.623 18.357 19.000 -0.034 0.000 0.819 192 A HN 0.762 nan 8.150 nan 0.000 0.442 193 K N -0.727 119.647 120.400 -0.044 0.000 2.243 193 K HA 0.021 4.341 4.320 0.001 0.000 0.201 193 K C 0.390 176.959 176.600 -0.052 0.000 1.051 193 K CA 0.851 57.112 56.287 -0.043 0.000 0.970 193 K CB -0.123 32.357 32.500 -0.033 0.000 0.755 193 K HN 0.688 nan 8.250 nan 0.000 0.465 194 E N -0.771 119.395 120.200 -0.056 0.000 3.374 194 E HA -0.263 4.087 4.350 0.001 0.000 0.319 194 E C -0.376 176.199 176.600 -0.042 0.000 1.492 194 E CA 1.352 57.713 56.400 -0.064 0.000 1.899 194 E CB -0.819 28.816 29.700 -0.108 0.000 1.894 194 E HN -0.077 nan 8.360 nan 0.000 0.484 195 V N 1.886 121.775 119.914 -0.042 0.000 2.353 195 V HA 0.372 4.492 4.120 0.001 0.000 0.264 195 V C -0.022 176.052 176.094 -0.032 0.000 1.049 195 V CA 0.351 62.635 62.300 -0.027 0.000 0.896 195 V CB 0.517 32.333 31.823 -0.012 0.000 1.025 195 V HN 0.455 nan 8.190 nan 0.000 0.475 196 E N 6.146 126.328 120.200 -0.031 0.000 2.506 196 E HA 0.405 4.756 4.350 0.001 0.000 0.308 196 E C -2.768 173.813 176.600 -0.032 0.000 0.931 196 E CA -1.109 55.271 56.400 -0.033 0.000 0.800 196 E CB 2.433 32.112 29.700 -0.035 0.000 1.292 196 E HN 0.530 nan 8.360 nan 0.000 0.401 197 P HA 0.112 nan 4.420 nan 0.000 0.273 197 P C -0.295 176.982 177.300 -0.039 0.000 1.250 197 P CA -0.515 62.561 63.100 -0.039 0.000 0.793 197 P CB 0.485 32.160 31.700 -0.042 0.000 1.011 198 V N 2.617 122.503 119.914 -0.046 0.000 2.493 198 V HA 0.023 4.143 4.120 0.001 0.000 0.292 198 V C -1.809 174.256 176.094 -0.050 0.000 1.016 198 V CA -0.742 61.531 62.300 -0.045 0.000 1.097 198 V CB -0.602 31.181 31.823 -0.067 0.000 0.947 198 V HN 0.597 nan 8.190 nan 0.000 0.479 199 P HA 0.092 nan 4.420 nan 0.000 0.270 199 P C 0.482 177.742 177.300 -0.066 0.000 1.223 199 P CA -0.193 62.881 63.100 -0.043 0.000 0.785 199 P CB 0.589 32.278 31.700 -0.018 0.000 0.923 200 D N 1.126 121.475 120.400 -0.086 0.000 2.144 200 D HA -0.129 4.512 4.640 0.001 0.000 0.199 200 D C 1.805 178.037 176.300 -0.114 0.000 0.984 200 D CA 1.391 55.331 54.000 -0.100 0.000 0.834 200 D CB -0.155 40.589 40.800 -0.094 0.000 0.955 200 D HN 0.386 nan 8.370 nan 0.000 0.465 201 R N 0.430 120.837 120.500 -0.155 0.000 2.096 201 R HA -0.055 4.285 4.340 0.001 0.000 0.235 201 R C 2.413 178.587 176.300 -0.209 0.000 1.127 201 R CA 0.518 56.487 56.100 -0.219 0.000 0.968 201 R CB -0.408 29.581 30.300 -0.517 0.000 0.861 201 R HN 0.085 nan 8.270 nan 0.000 0.440 202 V N 1.825 121.656 119.914 -0.139 0.000 2.233 202 V HA -0.291 3.830 4.120 0.001 0.000 0.247 202 V C 2.360 178.336 176.094 -0.197 0.000 1.050 202 V CA 1.754 63.964 62.300 -0.150 0.000 1.010 202 V CB -0.471 31.337 31.823 -0.025 0.000 0.637 202 V HN 0.219 nan 8.190 nan 0.000 0.444 203 I N -0.357 120.115 120.570 -0.163 0.000 2.185 203 I HA -0.283 3.888 4.170 0.001 0.000 0.246 203 I C 2.343 178.363 176.117 -0.162 0.000 1.088 203 I CA 1.943 63.130 61.300 -0.188 0.000 1.347 203 I CB -1.138 36.747 38.000 -0.192 0.000 1.041 203 I HN 0.289 nan 8.210 nan 0.000 0.415 204 I N -0.123 120.376 120.570 -0.118 0.000 2.286 204 I HA -0.251 3.920 4.170 0.001 0.000 0.245 204 I C 2.584 178.656 176.117 -0.075 0.000 1.104 204 I CA 0.849 62.116 61.300 -0.055 0.000 1.397 204 I CB -0.143 37.888 38.000 0.052 0.000 1.072 204 I HN 0.154 nan 8.210 nan 0.000 0.417 205 L N 0.484 121.594 121.223 -0.188 0.000 2.012 205 L HA -0.234 4.107 4.340 0.001 0.000 0.210 205 L C 2.470 179.119 176.870 -0.368 0.000 1.073 205 L CA 1.646 56.231 54.840 -0.424 0.000 0.748 205 L CB -0.635 40.877 42.059 -0.911 0.000 0.891 205 L HN 0.293 nan 8.230 nan 0.000 0.431 206 E N -0.297 119.744 120.200 -0.264 0.000 2.160 206 E HA -0.252 4.098 4.350 0.001 0.000 0.195 206 E C 1.637 178.348 176.600 0.186 0.000 0.991 206 E CA 1.032 57.438 56.400 0.011 0.000 0.810 206 E CB -0.257 29.456 29.700 0.023 0.000 0.742 206 E HN 0.477 nan 8.360 nan 0.000 0.466 207 N N 0.344 119.109 118.700 0.109 0.000 2.398 207 N HA -0.031 4.710 4.740 0.001 0.000 0.188 207 N C 0.528 176.146 175.510 0.180 0.000 1.122 207 N CA 0.294 53.443 53.050 0.165 0.000 0.866 207 N CB 0.299 38.841 38.487 0.092 0.000 0.970 207 N HN 0.110 nan 8.380 nan 0.000 0.462 208 N N -0.648 118.177 118.700 0.208 0.000 2.240 208 N HA -0.014 4.727 4.740 0.001 0.000 0.240 208 N C 0.535 176.253 175.510 0.347 0.000 1.277 208 N CA -0.321 52.848 53.050 0.199 0.000 0.873 208 N CB 0.006 38.545 38.487 0.088 0.000 1.222 208 N HN 0.263 nan 8.380 nan 0.000 0.507 209 W N 2.379 123.866 121.300 0.311 0.000 2.338 209 W HA -0.050 4.611 4.660 0.001 0.000 0.304 209 W C 1.975 178.609 176.519 0.190 0.000 1.212 209 W CA 2.070 59.620 57.345 0.342 0.000 1.264 209 W CB -0.583 29.066 29.460 0.316 0.000 1.142 209 W HN 0.048 nan 8.180 nan 0.000 0.512 210 G N 0.681 109.517 108.800 0.060 0.000 2.394 210 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 210 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 210 G C 1.573 176.412 174.900 -0.102 0.000 1.165 210 G CA 0.870 45.879 45.100 -0.153 0.000 0.784 210 G HN 0.316 nan 8.290 nan 0.000 0.535 211 L N 0.137 121.345 121.223 -0.025 0.000 2.042 211 L HA -0.003 4.338 4.340 0.001 0.000 0.210 211 L C 2.792 179.610 176.870 -0.088 0.000 1.076 211 L CA 1.476 56.278 54.840 -0.063 0.000 0.749 211 L CB -0.387 41.643 42.059 -0.049 0.000 0.893 211 L HN 0.230 nan 8.230 nan 0.000 0.432 212 L N -0.637 120.587 121.223 0.002 0.000 2.027 212 L HA -0.199 4.142 4.340 0.001 0.000 0.206 212 L C 2.656 179.608 176.870 0.137 0.000 1.074 212 L CA 1.332 56.220 54.840 0.079 0.000 0.745 212 L CB -0.464 41.763 42.059 0.279 0.000 0.898 212 L HN 0.230 nan 8.230 nan 0.000 0.433 213 S N -0.377 115.371 115.700 0.080 0.000 2.359 213 S HA -0.212 4.259 4.470 0.001 0.000 0.224 213 S C 2.024 176.456 174.600 -0.281 0.000 1.035 213 S CA 1.248 59.425 58.200 -0.038 0.000 1.018 213 S CB -0.338 62.788 63.200 -0.123 0.000 0.876 213 S HN 0.337 nan 8.310 nan 0.000 0.448 214 R N 0.912 121.276 120.500 -0.227 0.000 2.105 214 R HA -0.046 4.294 4.340 0.001 0.000 0.239 214 R C 2.475 178.633 176.300 -0.237 0.000 1.135 214 R CA 1.340 57.288 56.100 -0.254 0.000 0.967 214 R CB -0.427 29.765 30.300 -0.181 0.000 0.861 214 R HN 0.445 nan 8.270 nan 0.000 0.442 215 A N 0.474 123.198 122.820 -0.159 0.000 2.016 215 A HA 0.076 4.396 4.320 0.001 0.000 0.217 215 A C 2.219 179.870 177.584 0.112 0.000 1.162 215 A CA 1.107 53.105 52.037 -0.064 0.000 0.662 215 A CB -0.220 18.613 19.000 -0.279 0.000 0.812 215 A HN 0.367 nan 8.150 nan 0.000 0.450 216 A N 0.273 123.091 122.820 -0.004 0.000 1.898 216 A HA -0.145 4.175 4.320 0.001 0.000 0.216 216 A C 2.088 179.465 177.584 -0.345 0.000 1.181 216 A CA 1.876 53.807 52.037 -0.177 0.000 0.620 216 A CB -0.430 18.108 19.000 -0.771 0.000 0.819 216 A HN 0.515 nan 8.150 nan 0.000 0.442 217 K N -0.314 119.718 120.400 -0.614 0.000 2.103 217 K HA -0.149 4.172 4.320 0.001 0.000 0.207 217 K C 1.600 178.004 176.600 -0.327 0.000 1.048 217 K CA 1.871 57.721 56.287 -0.728 0.000 0.930 217 K CB -0.188 31.728 32.500 -0.973 0.000 0.716 217 K HN 0.622 nan 8.250 nan 0.000 0.444 218 T N -2.345 112.083 114.554 -0.211 0.000 3.105 218 T HA 0.402 4.752 4.350 0.001 0.000 0.253 218 T C 0.411 175.081 174.700 -0.051 0.000 1.047 218 T CA -0.180 61.852 62.100 -0.113 0.000 0.944 218 T CB 0.401 69.213 68.868 -0.093 0.000 1.016 218 T HN 0.206 nan 8.240 nan 0.000 0.544 219 A N 1.910 124.707 122.820 -0.039 0.000 2.425 219 A HA 0.519 4.840 4.320 0.001 0.000 0.242 219 A C -0.096 177.458 177.584 -0.051 0.000 1.077 219 A CA -0.553 51.465 52.037 -0.032 0.000 0.781 219 A CB -0.151 18.783 19.000 -0.109 0.000 1.020 219 A HN 0.611 nan 8.150 nan 0.000 0.494 220 N N 2.012 120.683 118.700 -0.048 0.000 2.446 220 N HA 0.355 5.095 4.740 0.001 0.000 0.265 220 N C -0.715 174.765 175.510 -0.050 0.000 0.975 220 N CA -0.607 52.420 53.050 -0.039 0.000 0.928 220 N CB 0.944 39.415 38.487 -0.026 0.000 1.160 220 N HN 0.546 nan 8.380 nan 0.000 0.495 221 N N 1.925 120.601 118.700 -0.040 0.000 2.721 221 N HA -0.220 4.521 4.740 0.001 0.000 0.249 221 N C 0.886 176.357 175.510 -0.065 0.000 1.072 221 N CA 1.424 54.451 53.050 -0.039 0.000 0.710 221 N CB -1.155 37.314 38.487 -0.030 0.000 0.993 221 N HN 1.057 nan 8.380 nan 0.000 0.547 222 G N -2.783 105.958 108.800 -0.099 0.000 2.217 222 G HA2 -0.318 3.642 3.960 0.001 0.000 0.246 222 G HA3 -0.318 3.642 3.960 0.001 0.000 0.246 222 G C -0.028 174.695 174.900 -0.295 0.000 0.990 222 G CA 0.200 45.203 45.100 -0.163 0.000 0.627 222 G HN 0.481 nan 8.290 nan 0.000 0.522 223 V N 2.909 122.697 119.914 -0.211 0.000 2.348 223 V HA 0.565 4.686 4.120 0.001 0.000 0.270 223 V C 0.691 176.688 176.094 -0.162 0.000 1.037 223 V CA -0.940 61.242 62.300 -0.197 0.000 0.872 223 V CB 0.368 32.147 31.823 -0.074 0.000 1.002 223 V HN 0.220 nan 8.190 nan 0.000 0.464 224 F N 2.767 122.708 119.950 -0.016 0.000 2.629 224 F HA -0.021 4.506 4.527 0.001 0.000 0.377 224 F C 1.734 177.513 175.800 -0.035 0.000 1.101 224 F CA 0.423 58.402 58.000 -0.035 0.000 1.301 224 F CB 0.156 39.132 39.000 -0.040 0.000 1.062 224 F HN 0.592 nan 8.300 nan 0.000 0.583 225 Q N 0.622 120.514 119.800 0.153 0.000 2.152 225 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 225 Q C -0.127 175.910 176.000 0.061 0.000 0.985 225 Q CA 1.663 57.506 55.803 0.067 0.000 0.863 225 Q CB 0.147 28.903 28.738 0.029 0.000 0.904 225 Q HN 0.745 nan 8.270 nan 0.000 0.422 226 T N 1.761 116.358 114.554 0.071 0.000 2.879 226 T HA 0.402 4.753 4.350 0.001 0.000 0.290 226 T C -2.654 172.071 174.700 0.042 0.000 0.993 226 T CA -1.420 60.702 62.100 0.035 0.000 0.975 226 T CB 1.866 70.730 68.868 -0.007 0.000 0.981 226 T HN -0.001 nan 8.240 nan 0.000 0.439 227 P HA 0.177 nan 4.420 nan 0.000 0.267 227 P C -0.878 176.388 177.300 -0.055 0.000 1.201 227 P CA -0.195 62.930 63.100 0.041 0.000 0.775 227 P CB 0.463 32.187 31.700 0.040 0.000 0.854 228 L N 1.475 122.619 121.223 -0.133 0.000 2.346 228 L HA 0.419 4.759 4.340 0.001 0.000 0.276 228 L C -0.417 176.367 176.870 -0.144 0.000 1.006 228 L CA -1.156 53.562 54.840 -0.202 0.000 0.817 228 L CB 2.036 43.855 42.059 -0.400 0.000 1.272 228 L HN 0.027 nan 8.230 nan 0.000 0.421 229 V N 4.806 124.663 119.914 -0.095 0.000 2.288 229 V HA 0.294 4.415 4.120 0.001 0.000 0.266 229 V C 0.418 176.482 176.094 -0.051 0.000 1.048 229 V CA -0.316 61.956 62.300 -0.048 0.000 0.842 229 V CB 0.877 32.693 31.823 -0.012 0.000 1.064 229 V HN 0.520 nan 8.190 nan 0.000 0.472 230 L N 4.022 125.207 121.223 -0.063 0.000 2.436 230 L HA 0.612 4.953 4.340 0.001 0.000 0.265 230 L C 0.502 177.389 176.870 0.029 0.000 1.168 230 L CA 0.329 55.142 54.840 -0.045 0.000 0.815 230 L CB 1.333 43.333 42.059 -0.099 0.000 1.109 230 L HN 0.552 nan 8.230 nan 0.000 0.462 231 T N 0.368 114.936 114.554 0.024 0.000 2.840 231 T HA 0.397 4.747 4.350 0.001 0.000 0.317 231 T C -1.430 173.281 174.700 0.019 0.000 1.401 231 T CA -0.542 61.575 62.100 0.030 0.000 1.028 231 T CB 1.971 70.857 68.868 0.030 0.000 1.317 231 T HN 0.553 nan 8.240 nan 0.000 0.495 232 S N 0.417 116.112 115.700 -0.009 0.000 2.566 232 S HA 0.364 4.835 4.470 0.001 0.000 0.273 232 S C 0.517 175.050 174.600 -0.111 0.000 1.157 232 S CA -0.704 57.451 58.200 -0.075 0.000 0.938 232 S CB 0.568 63.655 63.200 -0.188 0.000 1.087 232 S HN 0.800 nan 8.310 nan 0.000 0.474 233 Y N 2.960 123.274 120.300 0.023 0.000 2.365 233 Y HA 0.059 4.610 4.550 0.001 0.000 0.287 233 Y C 1.745 177.652 175.900 0.012 0.000 1.162 233 Y CA 1.468 59.579 58.100 0.019 0.000 1.260 233 Y CB -0.659 37.816 38.460 0.025 0.000 0.976 233 Y HN 0.603 nan 8.280 nan 0.000 0.548 234 A N 0.911 123.265 122.820 -0.777 0.000 2.178 234 A HA 0.291 4.612 4.320 0.001 0.000 0.211 234 A C 0.758 178.202 177.584 -0.233 0.000 1.157 234 A CA 0.651 52.375 52.037 -0.521 0.000 0.780 234 A CB -0.549 18.019 19.000 -0.719 0.000 0.828 234 A HN 0.565 nan 8.150 nan 0.000 0.476 235 V N -1.891 117.913 119.914 -0.183 0.000 2.383 235 V HA 0.356 4.476 4.120 0.001 0.000 0.261 235 V C -3.094 172.971 176.094 -0.048 0.000 0.987 235 V CA -2.494 59.748 62.300 -0.096 0.000 0.853 235 V CB 0.535 32.302 31.823 -0.094 0.000 1.095 235 V HN 0.162 nan 8.190 nan 0.000 0.461 236 P HA 0.257 nan 4.420 nan 0.000 0.264 236 P C 1.160 178.462 177.300 0.004 0.000 1.193 236 P CA 1.860 64.965 63.100 0.008 0.000 0.763 236 P CB 1.165 32.878 31.700 0.022 0.000 0.810 237 G N 1.547 110.353 108.800 0.011 0.000 2.217 237 G HA2 -0.210 3.750 3.960 0.001 0.000 0.246 237 G HA3 -0.210 3.750 3.960 0.001 0.000 0.246 237 G C -0.031 174.875 174.900 0.010 0.000 0.990 237 G CA -0.026 45.081 45.100 0.011 0.000 0.627 237 G HN 0.561 nan 8.290 nan 0.000 0.522 238 V N 1.101 121.018 119.914 0.006 0.000 2.465 238 V HA 0.594 4.714 4.120 0.001 0.000 0.279 238 V C 0.238 176.353 176.094 0.036 0.000 1.045 238 V CA -0.189 62.117 62.300 0.010 0.000 0.938 238 V CB 1.607 33.424 31.823 -0.010 0.000 0.986 238 V HN 0.371 nan 8.190 nan 0.000 0.467 239 E N 3.315 123.550 120.200 0.059 0.000 2.234 239 E HA 0.289 4.639 4.350 0.001 0.000 0.266 239 E C -1.625 175.088 176.600 0.187 0.000 0.877 239 E CA -0.633 55.825 56.400 0.098 0.000 0.758 239 E CB 1.996 31.740 29.700 0.073 0.000 1.170 239 E HN 0.659 nan 8.360 nan 0.000 0.415 240 W N 5.445 126.733 121.300 -0.020 0.000 2.299 240 W HA 0.317 4.978 4.660 0.001 0.000 0.319 240 W C -0.746 175.774 176.519 0.000 0.000 1.008 240 W CA -1.307 56.032 57.345 -0.010 0.000 1.384 240 W CB 0.465 29.908 29.460 -0.028 0.000 1.220 240 W HN 0.397 nan 8.180 nan 0.000 0.402 241 R N 5.074 125.722 120.500 0.246 0.000 2.298 241 R HA 0.480 4.821 4.340 0.001 0.000 0.310 241 R C -0.704 175.575 176.300 -0.035 0.000 1.068 241 R CA -0.085 56.047 56.100 0.052 0.000 0.957 241 R CB 0.745 31.097 30.300 0.087 0.000 1.003 241 R HN 0.352 nan 8.270 nan 0.000 0.454 242 V N 0.943 120.771 119.914 -0.144 0.000 2.962 242 V HA 0.549 4.670 4.120 0.001 0.000 0.313 242 V C 0.263 176.426 176.094 0.115 0.000 1.099 242 V CA -0.282 61.965 62.300 -0.087 0.000 0.971 242 V CB 1.921 33.563 31.823 -0.301 0.000 1.028 242 V HN 0.941 nan 8.190 nan 0.000 0.430 243 T N -1.744 112.941 114.554 0.218 0.000 2.969 243 T HA 0.326 4.676 4.350 0.001 0.000 0.258 243 T C 0.673 175.473 174.700 0.166 0.000 0.962 243 T CA 0.710 62.959 62.100 0.250 0.000 0.903 243 T CB 0.117 69.056 68.868 0.117 0.000 1.177 243 T HN 1.411 nan 8.240 nan 0.000 0.511 244 T N -1.158 113.415 114.554 0.032 0.000 2.901 244 T HA 0.635 4.986 4.350 0.001 0.000 0.293 244 T C 0.979 175.433 174.700 -0.411 0.000 1.084 244 T CA -0.460 61.436 62.100 -0.341 0.000 1.008 244 T CB 1.819 70.604 68.868 -0.138 0.000 1.170 244 T HN -0.193 nan 8.240 nan 0.000 0.509 245 V N 1.549 121.125 119.914 -0.565 0.000 2.515 245 V HA -0.028 4.092 4.120 0.001 0.000 0.250 245 V C 3.114 179.249 176.094 0.069 0.000 1.058 245 V CA 2.233 64.440 62.300 -0.156 0.000 1.064 245 V CB -1.444 30.363 31.823 -0.027 0.000 0.675 245 V HN 1.077 nan 8.190 nan 0.000 0.461 246 A N -0.175 122.658 122.820 0.023 0.000 1.948 246 A HA -0.302 4.019 4.320 0.001 0.000 0.220 246 A C 2.153 179.828 177.584 0.150 0.000 1.177 246 A CA 2.155 54.239 52.037 0.079 0.000 0.636 246 A CB -0.480 18.551 19.000 0.051 0.000 0.815 246 A HN 0.639 nan 8.150 nan 0.000 0.449 247 E N -0.592 119.705 120.200 0.161 0.000 2.204 247 E HA -0.095 4.255 4.350 0.001 0.000 0.194 247 E C 1.792 178.589 176.600 0.329 0.000 0.989 247 E CA 1.341 57.892 56.400 0.252 0.000 0.824 247 E CB -0.157 29.665 29.700 0.204 0.000 0.756 247 E HN 0.691 nan 8.360 nan 0.000 0.477 248 V N -2.228 117.831 119.914 0.241 0.000 3.650 248 V HA 0.099 4.219 4.120 0.001 0.000 0.271 248 V C 0.152 176.498 176.094 0.420 0.000 1.281 248 V CA 0.014 62.468 62.300 0.257 0.000 1.120 248 V CB -0.247 31.686 31.823 0.184 0.000 0.856 248 V HN 0.124 nan 8.190 nan 0.000 0.443 249 E N 1.163 121.567 120.200 0.341 0.000 2.230 249 E HA -0.177 4.173 4.350 0.001 0.000 0.206 249 E C -0.120 176.629 176.600 0.249 0.000 1.309 249 E CA 0.178 56.756 56.400 0.296 0.000 0.697 249 E CB -0.970 28.961 29.700 0.386 0.000 1.146 249 E HN 0.554 nan 8.360 nan 0.000 0.363 250 I N 0.572 121.189 120.570 0.078 0.000 2.618 250 I HA -0.041 4.129 4.170 0.001 0.000 0.284 250 I C 1.931 177.916 176.117 -0.220 0.000 1.146 250 I CA 1.227 62.415 61.300 -0.186 0.000 1.425 250 I CB 0.791 38.438 38.000 -0.588 0.000 1.383 250 I HN 0.419 nan 8.210 nan 0.000 0.562 251 G N 7.191 115.836 108.800 -0.259 0.000 2.404 251 G HA2 0.061 4.022 3.960 0.001 0.000 0.213 251 G HA3 0.061 4.022 3.960 0.001 0.000 0.213 251 G C 0.480 175.245 174.900 -0.224 0.000 1.189 251 G CA 0.326 45.306 45.100 -0.200 0.000 0.796 251 G HN 0.546 nan 8.290 nan 0.000 0.532 252 I N -1.207 119.216 120.570 -0.245 0.000 2.787 252 I HA 0.494 4.664 4.170 0.001 0.000 0.294 252 I C -1.492 174.648 176.117 0.038 0.000 1.365 252 I CA -1.225 59.994 61.300 -0.134 0.000 1.029 252 I CB 2.009 39.985 38.000 -0.040 0.000 1.313 252 I HN -0.061 nan 8.210 nan 0.000 0.431 253 F N 6.296 126.335 119.950 0.149 0.000 2.399 253 F HA 0.345 4.873 4.527 0.001 0.000 0.342 253 F C 0.219 176.031 175.800 0.020 0.000 1.106 253 F CA -0.210 57.861 58.000 0.119 0.000 1.196 253 F CB 0.927 39.976 39.000 0.081 0.000 1.163 253 F HN 0.298 nan 8.300 nan 0.000 0.547 254 L N 3.232 124.320 121.223 -0.224 0.000 2.525 254 L HA -0.035 4.305 4.340 0.001 0.000 0.278 254 L C 0.204 177.046 176.870 -0.047 0.000 1.218 254 L CA 0.344 54.927 54.840 -0.428 0.000 0.878 254 L CB -0.111 41.349 42.059 -0.999 0.000 1.127 254 L HN 0.649 nan 8.230 nan 0.000 0.492 255 N N 2.707 121.399 118.700 -0.012 0.000 2.420 255 N HA 0.275 5.016 4.740 0.001 0.000 0.262 255 N C 0.387 175.916 175.510 0.033 0.000 1.144 255 N CA -0.046 53.043 53.050 0.065 0.000 0.952 255 N CB 0.641 39.140 38.487 0.019 0.000 1.081 255 N HN 0.519 nan 8.380 nan 0.000 0.480 256 V N -0.937 119.023 119.914 0.076 0.000 3.276 256 V HA 0.318 4.439 4.120 0.001 0.000 0.319 256 V C 0.138 176.203 176.094 -0.049 0.000 1.427 256 V CA -0.562 61.707 62.300 -0.051 0.000 1.102 256 V CB -0.371 31.361 31.823 -0.152 0.000 1.020 256 V HN 0.449 nan 8.190 nan 0.000 0.456 257 D N 0.000 120.414 120.400 0.023 0.000 6.856 257 D HA 0.000 4.641 4.640 0.001 0.000 0.175 257 D CA 0.000 54.003 54.000 0.005 0.000 0.868 257 D CB 0.000 40.825 40.800 0.041 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683