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 1ddk_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESLPDLKIEK LDEGVYVHTS FEEVNGWGVV PKHGLVVLVN AEAYLIDTPF DATA SEQUENCE TAKDTEKLVT WFVERGYKIK GSISSHFHSD STGGIEWLNS RSIPTYASEL DATA SEQUENCE TNELLKKDGK VQATNSFSGV NYWLVKNKIE VFYPGPGHTP DNVVVWLPER DATA SEQUENCE KILFGGCFIK PYGLGNLGDA NIEAWPKSAK LLKSKYGKAK LVVPSHSEVG DATA SEQUENCE DASLLKLTLE QAVKGLNESK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.568 176.600 -0.054 0.000 1.382 2 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 S N 1.362 117.021 115.700 -0.069 0.000 2.539 3 S HA 0.638 5.108 4.470 0.000 0.000 0.235 3 S C -1.091 173.436 174.600 -0.122 0.000 1.326 3 S CA -0.504 57.642 58.200 -0.089 0.000 1.183 3 S CB 0.973 64.121 63.200 -0.086 0.000 1.073 3 S HN 0.201 nan 8.310 nan 0.000 0.480 4 L N 3.513 124.655 121.223 -0.134 0.000 2.409 4 L HA 0.613 4.953 4.340 0.000 0.000 0.272 4 L C -2.449 174.267 176.870 -0.256 0.000 0.980 4 L CA -1.837 52.893 54.840 -0.183 0.000 0.826 4 L CB 0.974 42.964 42.059 -0.115 0.000 1.268 4 L HN 0.277 nan 8.230 nan 0.000 0.407 5 P HA 0.045 nan 4.420 nan 0.000 0.266 5 P C -1.307 175.814 177.300 -0.299 0.000 1.180 5 P CA 0.096 62.816 63.100 -0.634 0.000 0.765 5 P CB 0.291 31.036 31.700 -1.592 0.000 0.806 6 D N 0.806 121.126 120.400 -0.134 0.000 2.253 6 D HA 0.321 4.962 4.640 0.000 0.000 0.249 6 D C -0.104 176.278 176.300 0.137 0.000 1.049 6 D CA -0.823 53.184 54.000 0.010 0.000 0.929 6 D CB 0.292 41.087 40.800 -0.008 0.000 1.176 6 D HN 0.212 nan 8.370 nan 0.000 0.437 7 L N 0.903 122.205 121.223 0.132 0.000 2.615 7 L HA -0.024 4.316 4.340 0.000 0.000 0.284 7 L C -0.553 176.371 176.870 0.091 0.000 1.237 7 L CA 0.872 55.789 54.840 0.127 0.000 0.905 7 L CB -0.055 42.028 42.059 0.040 0.000 1.149 7 L HN 0.302 nan 8.230 nan 0.000 0.499 8 K N 6.831 127.299 120.400 0.113 0.000 2.324 8 K HA 0.557 4.877 4.320 0.000 0.000 0.253 8 K C -1.123 175.481 176.600 0.007 0.000 0.932 8 K CA -0.591 55.733 56.287 0.062 0.000 0.799 8 K CB 1.880 34.461 32.500 0.136 0.000 1.154 8 K HN 0.537 nan 8.250 nan 0.000 0.425 9 I N 2.974 123.477 120.570 -0.111 0.000 2.420 9 I HA 0.213 4.383 4.170 0.000 0.000 0.282 9 I C -0.396 175.687 176.117 -0.057 0.000 1.019 9 I CA -0.451 60.748 61.300 -0.169 0.000 1.130 9 I CB 1.356 38.956 38.000 -0.666 0.000 1.262 9 I HN 0.465 nan 8.210 nan 0.000 0.454 10 E N 5.251 125.511 120.200 0.100 0.000 2.207 10 E HA 0.373 4.724 4.350 0.000 0.000 0.270 10 E C -0.763 175.955 176.600 0.197 0.000 0.927 10 E CA -1.116 55.365 56.400 0.136 0.000 0.799 10 E CB 2.811 32.567 29.700 0.093 0.000 1.172 10 E HN 0.341 nan 8.360 nan 0.000 0.404 11 K N 2.038 122.501 120.400 0.106 0.000 2.350 11 K HA 0.076 4.396 4.320 0.000 0.000 0.279 11 K C 0.167 176.646 176.600 -0.203 0.000 1.027 11 K CA -0.024 56.095 56.287 -0.279 0.000 0.969 11 K CB 0.587 32.944 32.500 -0.237 0.000 0.954 11 K HN 0.373 nan 8.250 nan 0.000 0.474 12 L N 2.857 123.916 121.223 -0.275 0.000 2.445 12 L HA 0.338 4.678 4.340 0.000 0.000 0.207 12 L C -0.231 176.556 176.870 -0.138 0.000 1.053 12 L CA 1.163 55.918 54.840 -0.141 0.000 0.841 12 L CB 0.398 42.403 42.059 -0.090 0.000 1.074 12 L HN 0.908 nan 8.230 nan 0.000 0.479 13 D N -3.336 116.953 120.400 -0.185 0.000 2.779 13 D HA 0.128 4.768 4.640 0.000 0.000 0.331 13 D C 0.523 176.738 176.300 -0.143 0.000 1.331 13 D CA -0.309 53.612 54.000 -0.131 0.000 0.866 13 D CB 0.635 41.380 40.800 -0.092 0.000 1.409 13 D HN -0.042 nan 8.370 nan 0.000 0.486 14 E N -0.116 120.033 120.200 -0.083 0.000 2.464 14 E HA -0.282 4.069 4.350 0.000 0.000 0.250 14 E C 0.885 177.464 176.600 -0.034 0.000 1.063 14 E CA 2.244 58.616 56.400 -0.048 0.000 1.155 14 E CB -0.424 29.256 29.700 -0.033 0.000 1.041 14 E HN 0.491 nan 8.360 nan 0.000 0.495 15 G N -0.086 108.694 108.800 -0.034 0.000 4.299 15 G HA2 0.307 4.267 3.960 0.000 0.000 0.290 15 G HA3 0.307 4.267 3.960 0.000 0.000 0.290 15 G C -0.707 174.225 174.900 0.054 0.000 1.019 15 G CA -0.228 44.898 45.100 0.042 0.000 0.790 15 G HN 0.128 nan 8.290 nan 0.000 0.452 16 V N 1.255 121.118 119.914 -0.085 0.000 2.384 16 V HA 0.681 4.802 4.120 0.000 0.000 0.287 16 V C -1.290 174.710 176.094 -0.157 0.000 1.020 16 V CA -0.865 61.408 62.300 -0.044 0.000 0.850 16 V CB 1.092 32.880 31.823 -0.059 0.000 0.987 16 V HN 0.251 nan 8.190 nan 0.000 0.436 17 Y N 3.817 124.170 120.300 0.089 0.000 2.409 17 Y HA 0.610 5.160 4.550 -0.000 0.000 0.339 17 Y C 0.123 176.068 175.900 0.076 0.000 1.033 17 Y CA -0.793 57.380 58.100 0.122 0.000 1.094 17 Y CB 2.210 40.838 38.460 0.280 0.000 1.210 17 Y HN 0.353 nan 8.280 nan 0.000 0.456 18 V N 3.334 123.370 119.914 0.203 0.000 2.350 18 V HA 0.241 4.361 4.120 0.000 0.000 0.276 18 V C -0.658 175.533 176.094 0.161 0.000 1.028 18 V CA -0.787 61.585 62.300 0.120 0.000 0.860 18 V CB 0.144 32.015 31.823 0.080 0.000 0.990 18 V HN 0.820 nan 8.190 nan 0.000 0.453 19 H N 1.496 120.636 119.070 0.117 0.000 2.457 19 H HA 0.811 5.367 4.556 0.000 0.000 0.335 19 H C -0.545 174.804 175.328 0.035 0.000 1.115 19 H CA -0.692 55.391 56.048 0.058 0.000 1.219 19 H CB 1.530 31.302 29.762 0.017 0.000 1.471 19 H HN 0.494 nan 8.280 nan 0.000 0.491 20 T N 3.006 117.626 114.554 0.111 0.000 2.824 20 T HA 0.531 4.881 4.350 0.000 0.000 0.282 20 T C -0.435 174.178 174.700 -0.145 0.000 0.993 20 T CA -0.821 61.208 62.100 -0.120 0.000 0.967 20 T CB 1.106 69.830 68.868 -0.239 0.000 0.960 20 T HN 0.876 nan 8.240 nan 0.000 0.441 21 S N 1.817 117.365 115.700 -0.254 0.000 2.671 21 S HA 0.909 5.380 4.470 0.000 0.000 0.299 21 S C -1.296 172.936 174.600 -0.614 0.000 1.116 21 S CA -0.836 57.263 58.200 -0.167 0.000 0.912 21 S CB 1.122 64.424 63.200 0.170 0.000 1.130 21 S HN 0.432 nan 8.310 nan 0.000 0.501 22 F N 0.099 119.951 119.950 -0.163 0.000 2.611 22 F HA 0.871 5.398 4.527 0.000 0.000 0.324 22 F C 0.031 175.412 175.800 -0.698 0.000 1.061 22 F CA -0.553 57.251 58.000 -0.328 0.000 0.954 22 F CB 1.989 40.871 39.000 -0.196 0.000 1.301 22 F HN 0.752 nan 8.300 nan 0.000 0.482 23 E N 0.549 120.468 120.200 -0.468 0.000 2.451 23 E HA 0.131 4.481 4.350 0.000 0.000 0.295 23 E C -1.680 174.792 176.600 -0.213 0.000 0.966 23 E CA -0.598 55.479 56.400 -0.538 0.000 0.808 23 E CB 1.461 30.432 29.700 -1.215 0.000 1.242 23 E HN 0.586 nan 8.360 nan 0.000 0.412 24 E N 3.890 124.016 120.200 -0.123 0.000 2.129 24 E HA 0.419 4.769 4.350 0.000 0.000 0.283 24 E C -0.060 176.529 176.600 -0.018 0.000 1.080 24 E CA -0.431 55.937 56.400 -0.054 0.000 0.867 24 E CB 0.525 30.198 29.700 -0.045 0.000 1.056 24 E HN 0.410 nan 8.360 nan 0.000 0.404 25 V N 1.627 121.548 119.914 0.011 0.000 3.417 25 V HA 0.434 4.554 4.120 0.000 0.000 0.297 25 V C -0.042 176.075 176.094 0.037 0.000 1.271 25 V CA -0.825 61.495 62.300 0.033 0.000 1.012 25 V CB 1.419 33.273 31.823 0.051 0.000 1.241 25 V HN 0.671 nan 8.190 nan 0.000 0.477 26 N N 0.582 119.307 118.700 0.041 0.000 3.209 26 N HA 0.491 5.231 4.740 0.000 0.000 0.309 26 N C 0.192 175.742 175.510 0.067 0.000 1.384 26 N CA 0.224 53.302 53.050 0.047 0.000 1.173 26 N CB 0.655 39.164 38.487 0.036 0.000 1.460 26 N HN 0.916 nan 8.380 nan 0.000 0.534 27 G N 0.336 109.196 108.800 0.099 0.000 3.134 27 G HA2 0.046 4.006 3.960 0.000 0.000 0.158 27 G HA3 0.046 4.006 3.960 0.000 0.000 0.158 27 G C 0.234 175.275 174.900 0.236 0.000 1.334 27 G CA -0.461 44.732 45.100 0.156 0.000 1.001 27 G HN 0.473 nan 8.290 nan 0.000 0.600 28 W N 1.108 122.415 121.300 0.011 0.000 3.466 28 W HA 0.493 5.153 4.660 0.000 0.000 0.323 28 W C 0.485 177.011 176.519 0.010 0.000 1.264 28 W CA -0.491 56.861 57.345 0.012 0.000 1.750 28 W CB -1.646 27.824 29.460 0.016 0.000 1.040 28 W HN 1.119 nan 8.180 nan 0.000 0.742 29 G N 0.223 109.092 108.800 0.115 0.000 2.436 29 G HA2 -0.141 3.819 3.960 0.000 0.000 0.205 29 G HA3 -0.141 3.819 3.960 0.000 0.000 0.205 29 G C -0.590 174.302 174.900 -0.015 0.000 1.188 29 G CA -0.320 44.778 45.100 -0.004 0.000 1.267 29 G HN 0.191 nan 8.290 nan 0.000 0.536 30 V N 1.472 121.339 119.914 -0.079 0.000 3.096 30 V HA 0.489 4.609 4.120 0.000 0.000 0.306 30 V C 0.972 177.080 176.094 0.024 0.000 1.088 30 V CA 0.476 62.753 62.300 -0.038 0.000 1.129 30 V CB 1.054 32.845 31.823 -0.054 0.000 1.014 30 V HN 1.913 nan 8.190 nan 0.000 0.486 31 V N 1.760 121.721 119.914 0.079 0.000 2.655 31 V HA 0.633 4.753 4.120 0.000 0.000 0.301 31 V C -2.686 173.478 176.094 0.116 0.000 1.082 31 V CA -1.744 60.636 62.300 0.133 0.000 0.899 31 V CB 2.057 33.948 31.823 0.113 0.000 1.014 31 V HN 0.764 nan 8.190 nan 0.000 0.429 32 P HA 0.342 nan 4.420 nan 0.000 0.274 32 P C -1.207 176.026 177.300 -0.112 0.000 1.237 32 P CA -0.172 62.739 63.100 -0.315 0.000 0.793 32 P CB 1.181 32.755 31.700 -0.210 0.000 0.977 33 K N 2.118 122.334 120.400 -0.307 0.000 2.652 33 K HA 0.251 4.571 4.320 0.000 0.000 0.249 33 K C -1.172 175.248 176.600 -0.300 0.000 0.986 33 K CA -0.522 55.681 56.287 -0.140 0.000 0.867 33 K CB 0.690 33.316 32.500 0.209 0.000 1.201 33 K HN 0.573 nan 8.250 nan 0.000 0.450 34 H N 0.488 119.501 119.070 -0.096 0.000 2.525 34 H HA 0.580 5.136 4.556 0.000 0.000 0.339 34 H C 0.780 176.044 175.328 -0.108 0.000 1.109 34 H CA 0.430 56.410 56.048 -0.113 0.000 1.352 34 H CB 1.673 31.409 29.762 -0.044 0.000 1.461 34 H HN 0.793 nan 8.280 nan 0.000 0.533 35 G N 0.969 109.493 108.800 -0.460 0.000 2.975 35 G HA2 0.667 4.627 3.960 0.000 0.000 0.291 35 G HA3 0.667 4.627 3.960 0.000 0.000 0.291 35 G C -1.541 172.959 174.900 -0.667 0.000 1.334 35 G CA -0.877 43.771 45.100 -0.754 0.000 0.843 35 G HN 0.487 nan 8.290 nan 0.000 0.548 36 L N -0.961 120.008 121.223 -0.423 0.000 2.518 36 L HA 0.602 4.943 4.340 0.000 0.000 0.257 36 L C -1.145 175.762 176.870 0.061 0.000 0.980 36 L CA -1.054 53.732 54.840 -0.089 0.000 0.837 36 L CB 2.510 44.500 42.059 -0.115 0.000 1.410 36 L HN 0.316 nan 8.230 nan 0.000 0.410 37 V N 2.158 122.124 119.914 0.086 0.000 2.444 37 V HA 0.473 4.593 4.120 0.000 0.000 0.294 37 V C -0.388 175.733 176.094 0.046 0.000 1.022 37 V CA -0.631 61.620 62.300 -0.082 0.000 0.850 37 V CB 2.081 33.575 31.823 -0.548 0.000 0.992 37 V HN 0.403 nan 8.190 nan 0.000 0.426 38 V N 6.167 126.099 119.914 0.029 0.000 2.435 38 V HA 0.494 4.614 4.120 0.000 0.000 0.290 38 V C -0.142 176.006 176.094 0.090 0.000 1.030 38 V CA -0.587 61.753 62.300 0.066 0.000 0.881 38 V CB 1.776 33.607 31.823 0.014 0.000 0.983 38 V HN 0.621 nan 8.190 nan 0.000 0.445 39 L N 4.883 126.159 121.223 0.088 0.000 2.282 39 L HA 0.456 4.796 4.340 0.000 0.000 0.288 39 L C 0.704 177.619 176.870 0.075 0.000 1.033 39 L CA -0.261 54.603 54.840 0.040 0.000 0.807 39 L CB 1.525 43.552 42.059 -0.054 0.000 1.209 39 L HN 0.443 nan 8.230 nan 0.000 0.423 40 V N 3.342 123.335 119.914 0.132 0.000 2.365 40 V HA -0.010 4.111 4.120 0.000 0.000 0.232 40 V C 1.301 177.462 176.094 0.112 0.000 1.065 40 V CA 1.107 63.470 62.300 0.104 0.000 1.054 40 V CB 0.085 31.995 31.823 0.145 0.000 0.685 40 V HN 0.809 nan 8.190 nan 0.000 0.480 41 N N -0.224 118.568 118.700 0.154 0.000 2.784 41 N HA 0.229 4.970 4.740 0.000 0.000 0.227 41 N C 0.953 176.621 175.510 0.265 0.000 1.109 41 N CA 0.950 54.098 53.050 0.163 0.000 1.184 41 N CB 0.085 38.649 38.487 0.129 0.000 1.554 41 N HN 0.347 nan 8.380 nan 0.000 0.589 42 A N 0.482 123.467 122.820 0.277 0.000 2.594 42 A HA 0.307 4.628 4.320 0.000 0.000 0.287 42 A C -0.425 177.391 177.584 0.386 0.000 1.227 42 A CA -0.100 52.188 52.037 0.419 0.000 0.952 42 A CB 0.059 19.176 19.000 0.195 0.000 1.161 42 A HN 0.248 nan 8.150 nan 0.000 0.524 43 E N 0.542 120.896 120.200 0.258 0.000 2.165 43 E HA 0.591 4.941 4.350 0.000 0.000 0.266 43 E C -0.382 176.268 176.600 0.084 0.000 0.889 43 E CA -0.520 55.963 56.400 0.139 0.000 0.756 43 E CB 1.884 31.669 29.700 0.141 0.000 1.131 43 E HN 0.390 nan 8.360 nan 0.000 0.411 44 A N 3.215 125.998 122.820 -0.060 0.000 2.295 44 A HA 0.652 4.973 4.320 0.000 0.000 0.318 44 A C -1.352 176.066 177.584 -0.277 0.000 1.134 44 A CA -0.313 51.643 52.037 -0.135 0.000 0.827 44 A CB 0.455 19.288 19.000 -0.278 0.000 1.136 44 A HN 0.576 nan 8.150 nan 0.000 0.493 45 Y N 0.036 120.263 120.300 -0.122 0.000 2.442 45 Y HA 0.458 5.008 4.550 -0.000 0.000 0.344 45 Y C -0.294 175.546 175.900 -0.100 0.000 0.976 45 Y CA -0.517 57.545 58.100 -0.063 0.000 1.040 45 Y CB 2.044 40.485 38.460 -0.030 0.000 1.228 45 Y HN 0.513 nan 8.280 nan 0.000 0.451 46 L N 5.152 126.412 121.223 0.062 0.000 2.255 46 L HA 0.369 4.710 4.340 0.000 0.000 0.289 46 L C -0.774 176.113 176.870 0.029 0.000 1.046 46 L CA -0.569 54.277 54.840 0.010 0.000 0.816 46 L CB 0.492 42.544 42.059 -0.012 0.000 1.197 46 L HN 0.482 nan 8.230 nan 0.000 0.427 47 I N 3.347 123.886 120.570 -0.051 0.000 2.276 47 I HA 0.283 4.453 4.170 0.000 0.000 0.290 47 I C -0.275 175.659 176.117 -0.306 0.000 1.109 47 I CA 0.045 61.218 61.300 -0.212 0.000 1.229 47 I CB -0.530 37.223 38.000 -0.412 0.000 1.452 47 I HN 0.608 nan 8.210 nan 0.000 0.497 48 D N 2.283 122.612 120.400 -0.119 0.000 10.696 48 D HA -0.124 4.517 4.640 0.000 0.000 0.338 48 D C 0.102 176.448 176.300 0.076 0.000 3.143 48 D CA 0.866 54.844 54.000 -0.038 0.000 2.699 48 D CB 0.321 41.053 40.800 -0.113 0.000 1.231 48 D HN 0.727 nan 8.370 nan 0.000 0.946 49 T N -1.579 113.007 114.554 0.053 0.000 2.940 49 T HA 0.864 5.214 4.350 0.000 0.000 0.288 49 T C -2.743 171.986 174.700 0.048 0.000 1.045 49 T CA -1.733 60.382 62.100 0.025 0.000 1.018 49 T CB 2.310 71.182 68.868 0.007 0.000 1.151 49 T HN 0.067 nan 8.240 nan 0.000 0.529 50 P HA 0.295 nan 4.420 nan 0.000 0.275 50 P C 0.302 177.675 177.300 0.122 0.000 1.270 50 P CA -0.592 62.579 63.100 0.119 0.000 0.791 50 P CB 0.209 31.946 31.700 0.062 0.000 1.089 51 F N -1.508 118.452 119.950 0.016 0.000 2.293 51 F HA -0.032 4.495 4.527 0.000 0.000 0.300 51 F C 1.614 177.422 175.800 0.013 0.000 1.086 51 F CA 1.137 59.149 58.000 0.020 0.000 1.375 51 F CB -1.000 38.015 39.000 0.024 0.000 1.045 51 F HN 0.232 nan 8.300 nan 0.000 0.516 52 T N -4.313 110.357 114.554 0.193 0.000 2.864 52 T HA 0.739 5.089 4.350 0.000 0.000 0.289 52 T C 0.947 175.656 174.700 0.016 0.000 1.082 52 T CA -0.369 61.788 62.100 0.095 0.000 1.009 52 T CB 1.560 70.468 68.868 0.066 0.000 1.234 52 T HN -0.100 nan 8.240 nan 0.000 0.526 53 A N 0.384 123.198 122.820 -0.009 0.000 1.930 53 A HA 0.085 4.405 4.320 0.000 0.000 0.215 53 A C 2.228 179.616 177.584 -0.327 0.000 1.176 53 A CA 1.538 53.499 52.037 -0.126 0.000 0.632 53 A CB -0.854 18.157 19.000 0.018 0.000 0.819 53 A HN 0.943 nan 8.150 nan 0.000 0.445 54 K N -0.219 120.075 120.400 -0.176 0.000 2.020 54 K HA -0.256 4.064 4.320 0.000 0.000 0.212 54 K C 1.194 177.684 176.600 -0.183 0.000 1.050 54 K CA 2.068 58.253 56.287 -0.170 0.000 0.929 54 K CB -0.330 32.125 32.500 -0.074 0.000 0.714 54 K HN 0.317 nan 8.250 nan 0.000 0.443 55 D N -0.140 120.190 120.400 -0.118 0.000 2.149 55 D HA -0.071 4.569 4.640 0.000 0.000 0.201 55 D C 1.773 177.971 176.300 -0.171 0.000 0.972 55 D CA 1.233 55.178 54.000 -0.091 0.000 0.835 55 D CB -0.244 40.555 40.800 -0.002 0.000 0.966 55 D HN 0.286 nan 8.370 nan 0.000 0.476 56 T N 0.451 114.869 114.554 -0.227 0.000 2.904 56 T HA -0.140 4.210 4.350 0.000 0.000 0.267 56 T C 1.761 176.129 174.700 -0.554 0.000 1.059 56 T CA 1.343 63.269 62.100 -0.290 0.000 1.137 56 T CB 0.068 68.834 68.868 -0.171 0.000 0.879 56 T HN 0.214 nan 8.240 nan 0.000 0.467 57 E N 1.690 121.386 120.200 -0.840 0.000 2.072 57 E HA -0.052 4.298 4.350 0.000 0.000 0.190 57 E C 2.034 178.383 176.600 -0.419 0.000 0.982 57 E CA 1.440 57.184 56.400 -1.094 0.000 0.803 57 E CB -0.187 28.876 29.700 -1.062 0.000 0.755 57 E HN 0.284 nan 8.360 nan 0.000 0.453 58 K N -0.243 120.007 120.400 -0.250 0.000 2.026 58 K HA -0.118 4.203 4.320 0.000 0.000 0.208 58 K C 2.084 178.691 176.600 0.011 0.000 1.048 58 K CA 1.370 57.611 56.287 -0.076 0.000 0.929 58 K CB -0.412 32.058 32.500 -0.049 0.000 0.713 58 K HN 0.168 nan 8.250 nan 0.000 0.439 59 L N 0.980 122.174 121.223 -0.048 0.000 1.990 59 L HA -0.203 4.137 4.340 0.000 0.000 0.213 59 L C 2.001 178.977 176.870 0.176 0.000 1.072 59 L CA 1.639 56.495 54.840 0.027 0.000 0.755 59 L CB -0.730 41.242 42.059 -0.144 0.000 0.889 59 L HN -0.029 nan 8.230 nan 0.000 0.432 60 V N 0.029 119.978 119.914 0.058 0.000 2.231 60 V HA -0.387 3.733 4.120 0.000 0.000 0.248 60 V C 2.773 179.010 176.094 0.238 0.000 1.054 60 V CA 2.613 65.004 62.300 0.152 0.000 1.015 60 V CB -1.323 30.607 31.823 0.178 0.000 0.638 60 V HN 0.810 nan 8.190 nan 0.000 0.444 61 T N -2.987 111.669 114.554 0.170 0.000 2.720 61 T HA -0.336 4.014 4.350 0.000 0.000 0.268 61 T C 1.606 176.416 174.700 0.182 0.000 1.037 61 T CA 1.794 63.989 62.100 0.157 0.000 1.144 61 T CB -0.831 68.097 68.868 0.100 0.000 0.864 61 T HN 0.642 nan 8.240 nan 0.000 0.444 62 W N 0.814 122.138 121.300 0.041 0.000 2.325 62 W HA -0.063 4.598 4.660 0.001 0.000 0.299 62 W C 1.531 178.013 176.519 -0.063 0.000 1.215 62 W CA 0.993 58.325 57.345 -0.022 0.000 1.244 62 W CB -0.406 29.026 29.460 -0.047 0.000 1.140 62 W HN 0.228 nan 8.180 nan 0.000 0.523 63 F N -1.017 119.131 119.950 0.330 0.000 2.270 63 F HA -0.097 4.430 4.527 0.001 0.000 0.295 63 F C 2.182 178.049 175.800 0.110 0.000 1.087 63 F CA 1.360 59.505 58.000 0.242 0.000 1.365 63 F CB -0.851 38.307 39.000 0.264 0.000 1.056 63 F HN -0.346 nan 8.300 nan 0.000 0.506 64 V N -0.530 119.531 119.914 0.245 0.000 2.626 64 V HA -0.244 3.876 4.120 0.000 0.000 0.252 64 V C 2.162 178.252 176.094 -0.007 0.000 1.067 64 V CA 1.726 64.100 62.300 0.124 0.000 1.081 64 V CB -0.541 31.353 31.823 0.118 0.000 0.686 64 V HN 0.193 nan 8.190 nan 0.000 0.468 65 E N 0.992 121.145 120.200 -0.078 0.000 2.051 65 E HA -0.149 4.202 4.350 0.000 0.000 0.192 65 E C 2.052 178.502 176.600 -0.251 0.000 0.991 65 E CA 1.012 57.305 56.400 -0.179 0.000 0.799 65 E CB -0.124 29.410 29.700 -0.277 0.000 0.748 65 E HN 0.497 nan 8.360 nan 0.000 0.449 66 R N -0.220 120.071 120.500 -0.348 0.000 2.535 66 R HA 0.177 4.517 4.340 0.000 0.000 0.233 66 R C 0.494 176.550 176.300 -0.407 0.000 1.202 66 R CA 0.615 56.492 56.100 -0.371 0.000 1.205 66 R CB -0.458 29.560 30.300 -0.469 0.000 1.153 66 R HN 0.234 nan 8.270 nan 0.000 0.512 67 G N 1.430 110.050 108.800 -0.299 0.000 2.333 67 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 67 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 67 G C -0.837 173.780 174.900 -0.471 0.000 1.059 67 G CA 0.055 44.958 45.100 -0.328 0.000 1.050 67 G HN 0.393 nan 8.290 nan 0.000 0.508 68 Y N -0.285 120.044 120.300 0.048 0.000 2.406 68 Y HA 0.522 5.073 4.550 0.001 0.000 0.340 68 Y C 0.394 176.339 175.900 0.075 0.000 0.975 68 Y CA -1.519 56.638 58.100 0.095 0.000 1.056 68 Y CB 1.671 40.257 38.460 0.210 0.000 1.210 68 Y HN 0.187 nan 8.280 nan 0.000 0.448 69 K N 3.246 123.765 120.400 0.199 0.000 2.205 69 K HA 0.392 4.712 4.320 0.000 0.000 0.279 69 K C -0.789 175.839 176.600 0.046 0.000 1.027 69 K CA -0.680 55.664 56.287 0.096 0.000 0.932 69 K CB 1.422 33.953 32.500 0.053 0.000 1.032 69 K HN 0.462 nan 8.250 nan 0.000 0.466 70 I N 3.236 123.813 120.570 0.013 0.000 2.363 70 I HA 0.018 4.188 4.170 0.000 0.000 0.292 70 I C 1.400 177.418 176.117 -0.164 0.000 1.075 70 I CA -0.004 61.250 61.300 -0.077 0.000 1.333 70 I CB 0.772 38.767 38.000 -0.008 0.000 1.415 70 I HN 0.502 nan 8.210 nan 0.000 0.502 71 K N 3.729 123.891 120.400 -0.397 0.000 2.296 71 K HA 0.334 4.654 4.320 0.000 0.000 0.200 71 K C 0.601 177.045 176.600 -0.259 0.000 1.048 71 K CA 0.593 56.615 56.287 -0.441 0.000 0.966 71 K CB 0.107 32.074 32.500 -0.887 0.000 0.754 71 K HN 0.852 nan 8.250 nan 0.000 0.466 72 G N -1.653 107.006 108.800 -0.235 0.000 2.337 72 G HA2 0.285 4.245 3.960 0.000 0.000 0.298 72 G HA3 0.285 4.245 3.960 0.000 0.000 0.298 72 G C -1.478 173.509 174.900 0.146 0.000 1.335 72 G CA -0.309 44.841 45.100 0.083 0.000 0.875 72 G HN 0.175 nan 8.290 nan 0.000 0.579 73 S N -1.201 114.647 115.700 0.247 0.000 2.632 73 S HA 0.868 5.339 4.470 0.000 0.000 0.289 73 S C -0.855 173.931 174.600 0.309 0.000 1.115 73 S CA -0.649 57.674 58.200 0.205 0.000 0.889 73 S CB 2.143 65.413 63.200 0.116 0.000 1.116 73 S HN 1.790 nan 8.310 nan 0.000 0.486 74 I N 1.337 122.038 120.570 0.219 0.000 2.571 74 I HA 0.507 4.677 4.170 0.000 0.000 0.289 74 I C -1.351 174.852 176.117 0.143 0.000 1.115 74 I CA -0.339 61.105 61.300 0.239 0.000 1.045 74 I CB 2.104 40.249 38.000 0.241 0.000 1.238 74 I HN 0.775 nan 8.210 nan 0.000 0.424 75 S N 4.266 120.042 115.700 0.126 0.000 2.489 75 S HA 0.195 4.665 4.470 0.000 0.000 0.291 75 S C 1.012 175.706 174.600 0.157 0.000 1.151 75 S CA -0.232 58.026 58.200 0.098 0.000 1.082 75 S CB 1.812 65.039 63.200 0.046 0.000 1.019 75 S HN 0.802 nan 8.310 nan 0.000 0.492 76 S N 1.710 117.544 115.700 0.222 0.000 2.383 76 S HA -0.087 4.383 4.470 0.000 0.000 0.227 76 S C 0.659 175.458 174.600 0.331 0.000 1.026 76 S CA 0.795 59.186 58.200 0.318 0.000 0.981 76 S CB -0.461 63.022 63.200 0.471 0.000 0.818 76 S HN 0.939 nan 8.310 nan 0.000 0.472 77 H N -1.212 117.922 119.070 0.107 0.000 2.990 77 H HA 0.300 4.856 4.556 0.000 0.000 0.336 77 H C 0.389 175.737 175.328 0.032 0.000 1.306 77 H CA -0.509 55.576 56.048 0.062 0.000 1.118 77 H CB 0.064 29.841 29.762 0.026 0.000 1.856 77 H HN 0.167 nan 8.280 nan 0.000 0.538 78 F N 0.207 120.055 119.950 -0.170 0.000 2.451 78 F HA 0.159 4.686 4.527 0.000 0.000 0.299 78 F C 0.570 176.245 175.800 -0.209 0.000 1.101 78 F CA 0.060 57.942 58.000 -0.197 0.000 1.436 78 F CB -1.039 37.876 39.000 -0.141 0.000 1.074 78 F HN 0.464 nan 8.300 nan 0.000 0.553 79 H N 0.183 118.626 119.070 -1.045 0.000 2.801 79 H HA 0.065 4.621 4.556 0.000 0.000 0.377 79 H C 1.419 176.444 175.328 -0.505 0.000 1.304 79 H CA 0.030 55.575 56.048 -0.838 0.000 1.451 79 H CB 0.727 30.029 29.762 -0.766 0.000 1.474 79 H HN 0.098 nan 8.280 nan 0.000 0.620 80 S N 0.378 115.967 115.700 -0.186 0.000 2.387 80 S HA -0.151 4.319 4.470 0.000 0.000 0.226 80 S C 1.317 175.664 174.600 -0.422 0.000 1.026 80 S CA 1.190 59.273 58.200 -0.194 0.000 0.972 80 S CB -0.114 63.045 63.200 -0.069 0.000 0.814 80 S HN 0.727 nan 8.310 nan 0.000 0.477 81 D N 1.134 121.192 120.400 -0.570 0.000 2.403 81 D HA 0.000 4.640 4.640 0.000 0.000 0.227 81 D C 0.877 176.924 176.300 -0.421 0.000 0.995 81 D CA 0.563 54.010 54.000 -0.920 0.000 0.928 81 D CB -0.146 40.327 40.800 -0.546 0.000 0.887 81 D HN 0.335 nan 8.370 nan 0.000 0.529 82 S N -1.098 114.431 115.700 -0.284 0.000 2.628 82 S HA 0.008 4.478 4.470 0.000 0.000 0.246 82 S C 1.569 176.114 174.600 -0.092 0.000 1.062 82 S CA 0.293 58.414 58.200 -0.132 0.000 1.028 82 S CB 0.958 64.112 63.200 -0.078 0.000 0.985 82 S HN 0.501 nan 8.310 nan 0.000 0.551 83 T N -1.383 113.103 114.554 -0.113 0.000 3.004 83 T HA 0.269 4.619 4.350 0.000 0.000 0.266 83 T C 1.878 176.572 174.700 -0.010 0.000 0.986 83 T CA 0.643 62.717 62.100 -0.044 0.000 0.902 83 T CB 0.139 68.987 68.868 -0.032 0.000 1.118 83 T HN 0.186 nan 8.240 nan 0.000 0.522 84 G N 2.013 110.801 108.800 -0.021 0.000 2.476 84 G HA2 -0.019 3.941 3.960 0.000 0.000 0.218 84 G HA3 -0.019 3.941 3.960 0.000 0.000 0.218 84 G C 1.487 176.428 174.900 0.068 0.000 1.164 84 G CA 0.668 45.788 45.100 0.034 0.000 0.768 84 G HN 0.661 nan 8.290 nan 0.000 0.560 85 G N 0.009 108.848 108.800 0.065 0.000 3.026 85 G HA2 0.190 4.150 3.960 0.000 0.000 0.208 85 G HA3 0.190 4.150 3.960 0.000 0.000 0.208 85 G C 1.491 176.480 174.900 0.147 0.000 1.169 85 G CA -0.005 45.161 45.100 0.110 0.000 0.788 85 G HN 0.451 nan 8.290 nan 0.000 0.533 86 I N 0.002 120.627 120.570 0.091 0.000 2.179 86 I HA -0.157 4.013 4.170 0.000 0.000 0.242 86 I C 2.527 178.692 176.117 0.080 0.000 1.088 86 I CA 1.205 62.547 61.300 0.070 0.000 1.357 86 I CB -0.209 37.807 38.000 0.027 0.000 1.051 86 I HN 0.262 nan 8.210 nan 0.000 0.409 87 E N 0.550 120.801 120.200 0.084 0.000 2.026 87 E HA -0.334 4.017 4.350 0.000 0.000 0.206 87 E C 1.989 178.647 176.600 0.097 0.000 1.028 87 E CA 2.424 58.868 56.400 0.074 0.000 0.845 87 E CB -0.354 29.398 29.700 0.086 0.000 0.772 87 E HN 0.439 nan 8.360 nan 0.000 0.462 88 W N 1.168 122.467 121.300 -0.002 0.000 2.290 88 W HA -0.290 4.370 4.660 -0.000 0.000 0.323 88 W C 2.033 178.548 176.519 -0.008 0.000 1.260 88 W CA 2.150 59.494 57.345 -0.001 0.000 1.266 88 W CB -0.607 28.856 29.460 0.005 0.000 1.149 88 W HN 0.150 nan 8.180 nan 0.000 0.482 89 L N 0.175 121.517 121.223 0.199 0.000 2.043 89 L HA -0.316 4.024 4.340 0.000 0.000 0.212 89 L C 2.210 178.977 176.870 -0.172 0.000 1.075 89 L CA 2.163 57.006 54.840 0.005 0.000 0.752 89 L CB -1.136 41.004 42.059 0.135 0.000 0.891 89 L HN 0.162 nan 8.230 nan 0.000 0.432 90 N N -0.730 117.901 118.700 -0.114 0.000 2.149 90 N HA -0.187 4.553 4.740 0.000 0.000 0.188 90 N C 1.962 177.366 175.510 -0.177 0.000 1.019 90 N CA 1.370 54.343 53.050 -0.128 0.000 0.857 90 N CB -0.015 38.421 38.487 -0.085 0.000 0.997 90 N HN 0.383 nan 8.380 nan 0.000 0.426 91 S N 0.514 116.070 115.700 -0.240 0.000 2.406 91 S HA 0.038 4.508 4.470 0.000 0.000 0.228 91 S C 1.630 176.036 174.600 -0.323 0.000 1.020 91 S CA 0.521 58.566 58.200 -0.257 0.000 0.965 91 S CB 0.088 63.124 63.200 -0.273 0.000 0.798 91 S HN 0.175 nan 8.310 nan 0.000 0.488 92 R N 2.162 122.373 120.500 -0.482 0.000 2.320 92 R HA 0.167 4.507 4.340 0.000 0.000 0.211 92 R C 0.567 176.707 176.300 -0.266 0.000 0.931 92 R CA 0.702 56.526 56.100 -0.461 0.000 1.071 92 R CB -0.913 28.913 30.300 -0.790 0.000 1.025 92 R HN 0.774 nan 8.270 nan 0.000 0.495 93 S N 0.170 115.741 115.700 -0.215 0.000 3.378 93 S HA -0.204 4.267 4.470 0.000 0.000 0.365 93 S C 0.205 174.739 174.600 -0.111 0.000 0.951 93 S CA 0.469 58.585 58.200 -0.140 0.000 1.274 93 S CB -2.292 60.843 63.200 -0.109 0.000 0.915 93 S HN 0.325 nan 8.310 nan 0.000 0.513 94 I N 1.288 121.792 120.570 -0.110 0.000 2.339 94 I HA 0.355 4.525 4.170 0.000 0.000 0.290 94 I C -2.132 173.950 176.117 -0.058 0.000 0.994 94 I CA -2.818 58.444 61.300 -0.064 0.000 1.191 94 I CB 1.415 39.395 38.000 -0.035 0.000 1.343 94 I HN 0.071 nan 8.210 nan 0.000 0.458 95 P HA -0.057 nan 4.420 nan 0.000 0.255 95 P C -0.489 176.746 177.300 -0.109 0.000 1.161 95 P CA 0.315 63.354 63.100 -0.101 0.000 0.768 95 P CB 0.009 31.713 31.700 0.005 0.000 0.746 96 T N 1.408 115.829 114.554 -0.222 0.000 2.823 96 T HA 0.586 4.936 4.350 0.000 0.000 0.279 96 T C -0.798 173.710 174.700 -0.320 0.000 0.998 96 T CA -0.700 61.321 62.100 -0.132 0.000 0.994 96 T CB 0.697 69.525 68.868 -0.067 0.000 0.960 96 T HN 0.093 nan 8.240 nan 0.000 0.448 97 Y N 0.910 121.222 120.300 0.020 0.000 2.487 97 Y HA 0.764 5.315 4.550 0.000 0.000 0.337 97 Y C 0.371 176.200 175.900 -0.118 0.000 1.076 97 Y CA -0.822 57.261 58.100 -0.028 0.000 1.115 97 Y CB 2.291 40.815 38.460 0.106 0.000 1.235 97 Y HN 1.185 nan 8.280 nan 0.000 0.468 98 A N 0.880 123.583 122.820 -0.195 0.000 2.605 98 A HA 0.570 4.890 4.320 0.000 0.000 0.294 98 A C -0.834 176.236 177.584 -0.858 0.000 1.062 98 A CA -0.722 51.111 52.037 -0.340 0.000 0.682 98 A CB 1.214 20.091 19.000 -0.205 0.000 1.278 98 A HN 0.637 nan 8.150 nan 0.000 0.410 99 S N -0.409 114.795 115.700 -0.827 0.000 2.593 99 S HA 0.138 4.609 4.470 0.000 0.000 0.269 99 S C 0.967 175.254 174.600 -0.522 0.000 1.334 99 S CA 0.725 58.360 58.200 -0.941 0.000 1.015 99 S CB 0.872 63.909 63.200 -0.271 0.000 0.912 99 S HN 0.824 nan 8.310 nan 0.000 0.541 100 E N 1.791 121.755 120.200 -0.393 0.000 2.338 100 E HA -0.062 4.289 4.350 0.000 0.000 0.197 100 E C 1.332 177.809 176.600 -0.206 0.000 1.007 100 E CA 0.731 56.982 56.400 -0.248 0.000 0.849 100 E CB -0.083 29.517 29.700 -0.166 0.000 0.774 100 E HN 0.770 nan 8.360 nan 0.000 0.506 101 L N -0.115 120.974 121.223 -0.225 0.000 2.298 101 L HA -0.007 4.333 4.340 0.000 0.000 0.209 101 L C 2.765 179.522 176.870 -0.188 0.000 1.084 101 L CA 1.282 56.001 54.840 -0.202 0.000 0.816 101 L CB -0.295 41.625 42.059 -0.232 0.000 0.967 101 L HN 0.215 nan 8.230 nan 0.000 0.460 102 T N -3.098 111.356 114.554 -0.167 0.000 3.023 102 T HA -0.076 4.274 4.350 0.000 0.000 0.266 102 T C 1.601 176.238 174.700 -0.105 0.000 1.093 102 T CA 0.807 62.856 62.100 -0.084 0.000 1.129 102 T CB -0.109 68.752 68.868 -0.012 0.000 0.899 102 T HN 0.104 nan 8.240 nan 0.000 0.491 103 N N 0.758 119.364 118.700 -0.157 0.000 2.424 103 N HA 0.052 4.792 4.740 0.000 0.000 0.178 103 N C 1.833 177.261 175.510 -0.136 0.000 1.060 103 N CA 0.396 53.362 53.050 -0.139 0.000 0.901 103 N CB -0.013 38.373 38.487 -0.167 0.000 0.979 103 N HN 0.445 nan 8.380 nan 0.000 0.451 104 E N 0.689 120.793 120.200 -0.160 0.000 2.086 104 E HA 0.029 4.379 4.350 0.000 0.000 0.190 104 E C 2.026 178.504 176.600 -0.203 0.000 0.975 104 E CA 0.191 56.495 56.400 -0.159 0.000 0.813 104 E CB 0.026 29.632 29.700 -0.156 0.000 0.768 104 E HN 0.331 nan 8.360 nan 0.000 0.457 105 L N 0.579 121.625 121.223 -0.295 0.000 2.083 105 L HA -0.171 4.169 4.340 0.000 0.000 0.209 105 L C 2.554 179.195 176.870 -0.380 0.000 1.083 105 L CA 0.660 55.183 54.840 -0.529 0.000 0.752 105 L CB -0.324 41.118 42.059 -1.028 0.000 0.899 105 L HN 0.148 nan 8.230 nan 0.000 0.433 106 L N -0.273 120.855 121.223 -0.158 0.000 1.961 106 L HA -0.292 4.048 4.340 0.000 0.000 0.210 106 L C 2.661 179.504 176.870 -0.045 0.000 1.072 106 L CA 1.518 56.352 54.840 -0.009 0.000 0.749 106 L CB -0.684 41.381 42.059 0.009 0.000 0.889 106 L HN 0.232 nan 8.230 nan 0.000 0.432 107 K N 0.704 121.061 120.400 -0.071 0.000 2.049 107 K HA -0.355 3.965 4.320 0.000 0.000 0.219 107 K C 2.237 178.801 176.600 -0.061 0.000 1.056 107 K CA 2.506 58.755 56.287 -0.063 0.000 0.946 107 K CB -0.158 32.296 32.500 -0.077 0.000 0.723 107 K HN -0.052 nan 8.250 nan 0.000 0.453 108 K N 1.101 121.444 120.400 -0.096 0.000 2.089 108 K HA -0.195 4.125 4.320 0.000 0.000 0.210 108 K C 1.237 177.807 176.600 -0.050 0.000 1.048 108 K CA 2.387 58.619 56.287 -0.091 0.000 0.926 108 K CB -0.395 32.012 32.500 -0.154 0.000 0.714 108 K HN 0.250 nan 8.250 nan 0.000 0.448 109 D N -1.176 119.206 120.400 -0.030 0.000 2.328 109 D HA 0.156 4.796 4.640 0.000 0.000 0.226 109 D C -0.004 176.316 176.300 0.035 0.000 1.066 109 D CA 0.929 54.949 54.000 0.034 0.000 0.861 109 D CB 0.078 40.948 40.800 0.117 0.000 0.912 109 D HN 0.442 nan 8.370 nan 0.000 0.521 110 G N 1.405 110.212 108.800 0.011 0.000 2.314 110 G HA2 -0.310 3.651 3.960 0.000 0.000 0.292 110 G HA3 -0.310 3.651 3.960 0.000 0.000 0.292 110 G C 0.026 174.939 174.900 0.023 0.000 1.059 110 G CA 0.186 45.293 45.100 0.011 0.000 0.982 110 G HN 0.288 nan 8.290 nan 0.000 0.505 111 K N -0.722 119.692 120.400 0.023 0.000 2.328 111 K HA 0.608 4.928 4.320 0.000 0.000 0.246 111 K C 0.484 177.091 176.600 0.012 0.000 0.955 111 K CA -1.096 55.210 56.287 0.032 0.000 0.817 111 K CB 2.620 35.156 32.500 0.060 0.000 1.208 111 K HN 0.032 nan 8.250 nan 0.000 0.432 112 V N 2.564 122.485 119.914 0.012 0.000 2.740 112 V HA -0.042 4.078 4.120 0.000 0.000 0.303 112 V C 0.295 176.381 176.094 -0.014 0.000 1.054 112 V CA 0.151 62.449 62.300 -0.004 0.000 1.106 112 V CB 0.723 32.545 31.823 -0.001 0.000 0.957 112 V HN 0.673 nan 8.190 nan 0.000 0.486 113 Q N 1.953 121.732 119.800 -0.034 0.000 2.214 113 Q HA 0.652 4.993 4.340 0.000 0.000 0.251 113 Q C 0.128 176.088 176.000 -0.067 0.000 0.936 113 Q CA -0.549 55.223 55.803 -0.053 0.000 0.894 113 Q CB 1.628 30.325 28.738 -0.068 0.000 1.252 113 Q HN 0.932 nan 8.270 nan 0.000 0.448 114 A N 0.589 123.358 122.820 -0.085 0.000 2.429 114 A HA 0.115 4.435 4.320 0.000 0.000 0.242 114 A C 0.848 178.350 177.584 -0.138 0.000 1.088 114 A CA 0.199 52.171 52.037 -0.108 0.000 0.784 114 A CB 0.089 19.014 19.000 -0.125 0.000 1.038 114 A HN 0.867 nan 8.150 nan 0.000 0.501 115 T N -1.181 113.269 114.554 -0.174 0.000 3.086 115 T HA 0.206 4.556 4.350 0.000 0.000 0.250 115 T C 0.198 174.761 174.700 -0.228 0.000 1.074 115 T CA -0.086 61.908 62.100 -0.177 0.000 0.988 115 T CB -0.433 68.338 68.868 -0.161 0.000 0.988 115 T HN 0.523 nan 8.240 nan 0.000 0.530 116 N N 0.842 119.363 118.700 -0.297 0.000 2.336 116 N HA 0.439 5.180 4.740 0.000 0.000 0.290 116 N C -1.512 173.866 175.510 -0.220 0.000 1.058 116 N CA -0.367 52.509 53.050 -0.291 0.000 0.865 116 N CB 2.608 40.698 38.487 -0.662 0.000 1.581 116 N HN 0.057 nan 8.380 nan 0.000 0.480 117 S N 0.960 116.552 115.700 -0.180 0.000 2.600 117 S HA 0.832 5.302 4.470 0.000 0.000 0.300 117 S C -0.970 173.480 174.600 -0.250 0.000 1.087 117 S CA -0.621 57.386 58.200 -0.321 0.000 0.965 117 S CB 1.150 64.208 63.200 -0.237 0.000 1.089 117 S HN 0.487 nan 8.310 nan 0.000 0.496 118 F N -1.168 118.648 119.950 -0.223 0.000 2.662 118 F HA 0.908 5.436 4.527 0.000 0.000 0.312 118 F C -0.346 175.341 175.800 -0.188 0.000 1.113 118 F CA -1.098 56.724 58.000 -0.297 0.000 0.951 118 F CB 1.019 39.501 39.000 -0.863 0.000 1.344 118 F HN 0.524 nan 8.300 nan 0.000 0.462 119 S N -0.585 115.290 115.700 0.291 0.000 2.840 119 S HA 0.905 5.376 4.470 0.000 0.000 0.307 119 S C -0.403 174.280 174.600 0.138 0.000 1.180 119 S CA 0.059 58.360 58.200 0.168 0.000 0.846 119 S CB 1.239 64.475 63.200 0.062 0.000 1.233 119 S HN 2.512 nan 8.310 nan 0.000 0.548 120 G N -0.060 108.792 108.800 0.086 0.000 2.710 120 G HA2 -0.136 3.825 3.960 0.000 0.000 0.668 120 G HA3 -0.136 3.825 3.960 0.000 0.000 0.668 120 G C 0.290 175.247 174.900 0.096 0.000 1.320 120 G CA -0.243 44.910 45.100 0.089 0.000 0.860 120 G HN 1.280 nan 8.290 nan 0.000 0.538 121 V N 0.404 120.375 119.914 0.094 0.000 2.951 121 V HA 0.202 4.323 4.120 0.000 0.000 0.255 121 V C 0.972 177.124 176.094 0.096 0.000 1.088 121 V CA 2.047 64.401 62.300 0.090 0.000 1.109 121 V CB -1.134 30.759 31.823 0.116 0.000 0.724 121 V HN 1.076 nan 8.190 nan 0.000 0.471 122 N N -1.350 117.375 118.700 0.042 0.000 2.591 122 N HA 0.520 5.260 4.740 0.000 0.000 0.263 122 N C -1.376 174.062 175.510 -0.121 0.000 1.308 122 N CA -0.800 52.216 53.050 -0.057 0.000 0.837 122 N CB 1.672 40.100 38.487 -0.099 0.000 1.548 122 N HN 0.107 nan 8.380 nan 0.000 0.493 123 Y N -0.514 119.507 120.300 -0.466 0.000 2.442 123 Y HA 0.494 5.045 4.550 0.001 0.000 0.330 123 Y C -1.842 173.790 175.900 -0.446 0.000 1.100 123 Y CA -0.938 56.894 58.100 -0.446 0.000 1.034 123 Y CB 1.427 39.439 38.460 -0.747 0.000 1.285 123 Y HN 0.709 nan 8.280 nan 0.000 0.440 124 W N 8.300 129.249 121.300 -0.586 0.000 2.311 124 W HA 0.311 4.971 4.660 0.001 0.000 0.317 124 W C 0.548 176.656 176.519 -0.685 0.000 1.065 124 W CA -0.644 56.436 57.345 -0.442 0.000 1.364 124 W CB 1.401 30.681 29.460 -0.300 0.000 1.233 124 W HN 0.610 nan 8.180 nan 0.000 0.409 125 L N 4.283 125.385 121.223 -0.201 0.000 2.093 125 L HA 0.045 4.385 4.340 0.000 0.000 0.208 125 L C 0.435 177.183 176.870 -0.204 0.000 1.085 125 L CA 1.655 56.372 54.840 -0.206 0.000 0.755 125 L CB -0.113 41.867 42.059 -0.133 0.000 0.904 125 L HN 0.104 nan 8.230 nan 0.000 0.435 126 V N -0.512 119.318 119.914 -0.139 0.000 2.569 126 V HA 0.181 4.301 4.120 0.000 0.000 0.301 126 V C 0.953 176.988 176.094 -0.098 0.000 1.044 126 V CA -1.033 61.173 62.300 -0.157 0.000 0.874 126 V CB 1.533 33.191 31.823 -0.276 0.000 1.002 126 V HN 0.186 nan 8.190 nan 0.000 0.424 127 K N 3.467 123.760 120.400 -0.179 0.000 2.005 127 K HA -0.246 4.074 4.320 0.000 0.000 0.229 127 K C 1.265 177.401 176.600 -0.773 0.000 1.050 127 K CA 2.572 58.597 56.287 -0.436 0.000 0.994 127 K CB 0.020 32.271 32.500 -0.414 0.000 0.736 127 K HN 0.731 nan 8.250 nan 0.000 0.448 128 N N -0.049 118.342 118.700 -0.516 0.000 2.336 128 N HA 0.012 4.753 4.740 0.000 0.000 0.189 128 N C 0.669 176.013 175.510 -0.276 0.000 1.113 128 N CA 0.458 53.186 53.050 -0.537 0.000 0.858 128 N CB 0.585 38.856 38.487 -0.360 0.000 0.970 128 N HN 0.283 nan 8.380 nan 0.000 0.471 129 K N -0.133 120.168 120.400 -0.164 0.000 2.387 129 K HA 0.334 4.654 4.320 0.000 0.000 0.197 129 K C 0.240 176.819 176.600 -0.035 0.000 1.127 129 K CA 0.541 56.767 56.287 -0.101 0.000 0.950 129 K CB 1.455 33.875 32.500 -0.134 0.000 1.017 129 K HN -0.032 nan 8.250 nan 0.000 0.519 130 I N 1.698 122.309 120.570 0.068 0.000 2.468 130 I HA 0.211 4.382 4.170 0.000 0.000 0.284 130 I C -1.026 175.197 176.117 0.177 0.000 1.038 130 I CA -0.551 60.781 61.300 0.052 0.000 1.083 130 I CB 2.012 39.940 38.000 -0.119 0.000 1.223 130 I HN 0.028 nan 8.210 nan 0.000 0.443 131 E N 5.513 125.757 120.200 0.075 0.000 2.195 131 E HA 0.633 4.983 4.350 0.000 0.000 0.271 131 E C -1.486 175.036 176.600 -0.130 0.000 0.923 131 E CA -0.722 55.503 56.400 -0.293 0.000 0.790 131 E CB 2.632 31.876 29.700 -0.760 0.000 1.155 131 E HN 0.308 nan 8.360 nan 0.000 0.402 132 V N 4.895 124.699 119.914 -0.184 0.000 2.384 132 V HA 0.383 4.504 4.120 0.000 0.000 0.287 132 V C -0.605 175.467 176.094 -0.037 0.000 1.020 132 V CA -0.742 61.505 62.300 -0.089 0.000 0.850 132 V CB 0.841 32.537 31.823 -0.211 0.000 0.987 132 V HN 0.531 nan 8.190 nan 0.000 0.436 133 F N 5.588 125.483 119.950 -0.092 0.000 2.522 133 F HA 0.685 5.212 4.527 0.000 0.000 0.324 133 F C -1.161 174.676 175.800 0.062 0.000 1.077 133 F CA -1.399 56.585 58.000 -0.026 0.000 0.944 133 F CB 1.755 40.802 39.000 0.078 0.000 1.175 133 F HN 0.520 nan 8.300 nan 0.000 0.468 134 Y N 8.461 128.192 120.300 -0.948 0.000 2.447 134 Y HA 0.471 5.022 4.550 0.000 0.000 0.325 134 Y C -2.142 173.088 175.900 -1.116 0.000 0.976 134 Y CA -3.142 54.511 58.100 -0.746 0.000 1.280 134 Y CB 1.115 39.374 38.460 -0.335 0.000 1.104 134 Y HN 0.452 nan 8.280 nan 0.000 0.486 135 P HA 0.216 nan 4.420 nan 0.000 0.231 135 P C 0.163 176.995 177.300 -0.780 0.000 1.168 135 P CA 1.364 63.920 63.100 -0.906 0.000 0.779 135 P CB 0.657 32.076 31.700 -0.467 0.000 0.844 136 G N 0.523 108.556 108.800 -1.279 0.000 2.406 136 G HA2 -0.009 3.951 3.960 0.000 0.000 0.680 136 G HA3 -0.009 3.951 3.960 0.000 0.000 0.680 136 G C -3.298 171.384 174.900 -0.363 0.000 1.338 136 G CA -0.910 43.591 45.100 -0.998 0.000 0.941 136 G HN -0.102 nan 8.290 nan 0.000 0.633 137 P HA 0.287 nan 4.420 nan 0.000 0.264 137 P C 0.813 178.036 177.300 -0.130 0.000 1.173 137 P CA 1.479 64.576 63.100 -0.005 0.000 0.761 137 P CB 1.127 32.833 31.700 0.010 0.000 0.794 138 G N 1.500 110.103 108.800 -0.329 0.000 3.504 138 G HA2 -0.064 3.896 3.960 0.000 0.000 0.157 138 G HA3 -0.064 3.896 3.960 0.000 0.000 0.157 138 G C 0.932 174.947 174.900 -1.474 0.000 1.245 138 G CA 0.295 44.780 45.100 -1.024 0.000 1.410 138 G HN 0.540 nan 8.290 nan 0.000 0.731 139 H N 1.482 119.512 119.070 -1.734 0.000 2.353 139 H HA 0.075 4.632 4.556 0.000 0.000 0.298 139 H C 1.318 176.341 175.328 -0.509 0.000 1.103 139 H CA 2.731 58.058 56.048 -1.201 0.000 1.293 139 H CB -0.224 29.159 29.762 -0.632 0.000 1.372 139 H HN 0.621 nan 8.280 nan 0.000 0.501 140 T N -4.763 109.460 114.554 -0.551 0.000 2.838 140 T HA 0.308 4.658 4.350 0.000 0.000 0.292 140 T C -2.364 172.265 174.700 -0.118 0.000 1.113 140 T CA -1.345 60.577 62.100 -0.297 0.000 1.008 140 T CB 2.315 71.074 68.868 -0.181 0.000 1.259 140 T HN -0.027 nan 8.240 nan 0.000 0.520 141 P HA 0.136 nan 4.420 nan 0.000 0.249 141 P C 0.297 177.645 177.300 0.080 0.000 1.229 141 P CA 0.592 63.705 63.100 0.021 0.000 0.788 141 P CB 0.141 31.838 31.700 -0.005 0.000 1.072 142 D N -0.829 119.617 120.400 0.077 0.000 2.479 142 D HA -0.057 4.583 4.640 0.000 0.000 0.221 142 D C 0.269 176.624 176.300 0.091 0.000 1.104 142 D CA -0.217 53.790 54.000 0.013 0.000 0.849 142 D CB -1.307 39.492 40.800 -0.002 0.000 1.072 142 D HN 0.257 nan 8.370 nan 0.000 0.502 143 N N 1.505 120.307 118.700 0.170 0.000 2.052 143 N HA 0.010 4.750 4.740 0.000 0.000 0.283 143 N C 0.474 176.117 175.510 0.222 0.000 1.272 143 N CA -0.013 53.155 53.050 0.197 0.000 0.810 143 N CB 0.625 39.204 38.487 0.153 0.000 1.042 143 N HN 0.101 nan 8.380 nan 0.000 0.483 144 V N -0.447 119.584 119.914 0.194 0.000 3.181 144 V HA 0.808 4.928 4.120 0.000 0.000 0.314 144 V C -0.085 176.077 176.094 0.113 0.000 1.173 144 V CA -1.063 61.331 62.300 0.157 0.000 1.052 144 V CB 1.539 33.478 31.823 0.192 0.000 1.123 144 V HN 0.568 nan 8.190 nan 0.000 0.454 145 V N 0.041 120.004 119.914 0.083 0.000 2.876 145 V HA 0.789 4.909 4.120 0.000 0.000 0.312 145 V C -1.008 175.161 176.094 0.125 0.000 1.085 145 V CA -0.402 61.942 62.300 0.074 0.000 0.945 145 V CB 2.285 34.100 31.823 -0.014 0.000 1.017 145 V HN 0.875 nan 8.190 nan 0.000 0.428 146 V N 5.646 125.669 119.914 0.181 0.000 2.448 146 V HA 0.456 4.576 4.120 0.000 0.000 0.295 146 V C -0.629 175.543 176.094 0.130 0.000 1.025 146 V CA -0.552 61.836 62.300 0.146 0.000 0.859 146 V CB 1.799 33.715 31.823 0.153 0.000 0.988 146 V HN 0.927 nan 8.190 nan 0.000 0.431 147 W N 6.272 127.445 121.300 -0.212 0.000 2.433 147 W HA 0.622 5.283 4.660 0.001 0.000 0.315 147 W C -1.423 175.034 176.519 -0.103 0.000 1.087 147 W CA -0.968 56.204 57.345 -0.288 0.000 1.205 147 W CB 1.554 30.712 29.460 -0.503 0.000 1.288 147 W HN 0.443 nan 8.180 nan 0.000 0.504 148 L N 9.377 130.169 121.223 -0.719 0.000 2.371 148 L HA 0.201 4.541 4.340 0.000 0.000 0.262 148 L C -1.547 174.624 176.870 -1.164 0.000 1.054 148 L CA -1.847 52.576 54.840 -0.696 0.000 0.924 148 L CB 0.974 42.778 42.059 -0.424 0.000 1.295 148 L HN 0.235 nan 8.230 nan 0.000 0.441 149 P HA -0.261 nan 4.420 nan 0.000 0.214 149 P C 0.570 177.669 177.300 -0.334 0.000 1.164 149 P CA 1.396 64.192 63.100 -0.506 0.000 0.942 149 P CB 0.103 31.764 31.700 -0.064 0.000 0.791 150 E N -1.186 118.875 120.200 -0.232 0.000 2.528 150 E HA 0.047 4.397 4.350 0.000 0.000 0.237 150 E C 1.073 177.572 176.600 -0.168 0.000 1.408 150 E CA 0.070 56.378 56.400 -0.152 0.000 1.571 150 E CB -0.200 29.435 29.700 -0.108 0.000 1.395 150 E HN -0.007 nan 8.360 nan 0.000 0.438 151 R N 0.431 120.785 120.500 -0.243 0.000 2.258 151 R HA 0.065 4.405 4.340 0.000 0.000 0.188 151 R C -0.667 175.509 176.300 -0.207 0.000 0.793 151 R CA 0.141 56.125 56.100 -0.193 0.000 1.301 151 R CB 0.152 30.339 30.300 -0.189 0.000 1.582 151 R HN 0.087 nan 8.270 nan 0.000 0.448 152 K N 0.176 120.355 120.400 -0.367 0.000 3.117 152 K HA -0.149 4.172 4.320 0.000 0.000 0.269 152 K C -0.819 175.698 176.600 -0.139 0.000 1.098 152 K CA 0.949 57.099 56.287 -0.228 0.000 0.785 152 K CB -1.829 30.724 32.500 0.087 0.000 1.242 152 K HN 0.346 nan 8.250 nan 0.000 0.491 153 I N 0.657 121.019 120.570 -0.346 0.000 2.377 153 I HA 0.337 4.507 4.170 0.000 0.000 0.293 153 I C -0.372 175.748 176.117 0.006 0.000 0.987 153 I CA -1.308 59.934 61.300 -0.097 0.000 1.185 153 I CB 1.266 39.204 38.000 -0.103 0.000 1.341 153 I HN 0.004 nan 8.210 nan 0.000 0.455 154 L N 7.532 128.864 121.223 0.182 0.000 2.325 154 L HA 0.465 4.805 4.340 0.000 0.000 0.281 154 L C -1.150 175.785 176.870 0.107 0.000 1.004 154 L CA -0.239 54.730 54.840 0.215 0.000 0.823 154 L CB 1.260 43.428 42.059 0.182 0.000 1.236 154 L HN 0.365 nan 8.230 nan 0.000 0.415 155 F N 4.292 124.248 119.950 0.010 0.000 2.411 155 F HA 0.612 5.139 4.527 0.000 0.000 0.355 155 F C 0.904 176.704 175.800 0.000 0.000 1.117 155 F CA -0.263 57.734 58.000 -0.006 0.000 1.139 155 F CB 1.506 40.502 39.000 -0.006 0.000 1.120 155 F HN 0.545 nan 8.300 nan 0.000 0.493 156 G N 3.979 112.408 108.800 -0.619 0.000 3.735 156 G HA2 0.384 4.344 3.960 0.000 0.000 0.283 156 G HA3 0.384 4.344 3.960 0.000 0.000 0.283 156 G C 0.824 175.452 174.900 -0.453 0.000 1.007 156 G CA 0.106 44.989 45.100 -0.361 0.000 0.821 156 G HN 1.224 nan 8.290 nan 0.000 0.505 157 G N 0.444 108.580 108.800 -1.107 0.000 2.561 157 G HA2 -0.421 3.540 3.960 0.000 0.000 0.451 157 G HA3 -0.421 3.540 3.960 0.000 0.000 0.451 157 G C 1.316 176.033 174.900 -0.306 0.000 1.381 157 G CA 0.764 45.486 45.100 -0.631 0.000 0.942 157 G HN 0.651 nan 8.290 nan 0.000 0.518 158 C N -0.148 119.019 119.300 -0.222 0.000 2.525 158 C HA 0.213 4.673 4.460 0.000 0.000 0.279 158 C C 2.129 176.963 174.990 -0.261 0.000 1.437 158 C CA 0.913 59.731 59.018 -0.334 0.000 1.704 158 C CB -2.120 25.252 27.740 -0.614 0.000 1.672 158 C HN 0.491 nan 8.230 nan 0.000 0.582 159 F N 1.108 120.955 119.950 -0.171 0.000 2.270 159 F HA 0.310 4.837 4.527 0.000 0.000 0.295 159 F C 1.128 177.044 175.800 0.193 0.000 1.087 159 F CA 0.674 58.698 58.000 0.039 0.000 1.365 159 F CB 0.032 39.023 39.000 -0.014 0.000 1.056 159 F HN -0.047 nan 8.300 nan 0.000 0.506 160 I N 3.387 124.139 120.570 0.303 0.000 2.363 160 I HA 0.103 4.274 4.170 0.000 0.000 0.292 160 I C -0.465 175.655 176.117 0.006 0.000 1.075 160 I CA 0.243 61.640 61.300 0.162 0.000 1.333 160 I CB -0.023 37.990 38.000 0.023 0.000 1.415 160 I HN 0.225 nan 8.210 nan 0.000 0.502 161 K N 8.353 128.730 120.400 -0.037 0.000 3.350 161 K HA 0.209 4.529 4.320 0.000 0.000 0.167 161 K C -2.033 174.450 176.600 -0.195 0.000 1.058 161 K CA -1.121 55.093 56.287 -0.121 0.000 0.783 161 K CB 1.274 33.745 32.500 -0.050 0.000 0.872 161 K HN 0.241 nan 8.250 nan 0.000 0.561 162 P HA -0.277 nan 4.420 nan 0.000 0.221 162 P C 0.930 178.236 177.300 0.010 0.000 1.160 162 P CA 1.729 64.721 63.100 -0.180 0.000 0.933 162 P CB -0.115 31.412 31.700 -0.289 0.000 0.793 163 Y N -0.733 119.541 120.300 -0.044 0.000 2.457 163 Y HA 0.325 4.875 4.550 0.000 0.000 0.292 163 Y C 1.554 177.413 175.900 -0.067 0.000 1.125 163 Y CA -0.297 57.773 58.100 -0.050 0.000 1.254 163 Y CB -0.075 38.366 38.460 -0.032 0.000 1.012 163 Y HN 0.055 nan 8.280 nan 0.000 0.555 164 G N -0.580 108.244 108.800 0.040 0.000 2.716 164 G HA2 0.301 4.261 3.960 0.000 0.000 0.299 164 G HA3 0.301 4.261 3.960 0.000 0.000 0.299 164 G C -0.316 174.547 174.900 -0.062 0.000 1.450 164 G CA -0.727 44.363 45.100 -0.018 0.000 0.968 164 G HN 0.083 nan 8.290 nan 0.000 0.566 165 L N 1.531 122.686 121.223 -0.113 0.000 2.191 165 L HA 0.165 4.505 4.340 0.000 0.000 0.212 165 L C 2.157 179.074 176.870 0.077 0.000 1.103 165 L CA 1.734 56.493 54.840 -0.134 0.000 0.769 165 L CB -0.635 41.276 42.059 -0.248 0.000 0.908 165 L HN 1.242 nan 8.230 nan 0.000 0.438 166 G N 0.236 109.069 108.800 0.055 0.000 2.512 166 G HA2 -0.377 3.583 3.960 0.000 0.000 0.254 166 G HA3 -0.377 3.583 3.960 0.000 0.000 0.254 166 G C -0.050 174.931 174.900 0.135 0.000 1.199 166 G CA 0.072 45.223 45.100 0.085 0.000 0.941 166 G HN 0.398 nan 8.290 nan 0.000 0.569 167 N N 1.332 120.133 118.700 0.168 0.000 2.418 167 N HA 0.226 4.967 4.740 0.000 0.000 0.277 167 N C 1.445 177.074 175.510 0.198 0.000 1.317 167 N CA 0.477 53.626 53.050 0.165 0.000 0.922 167 N CB -0.070 38.510 38.487 0.154 0.000 1.194 167 N HN 0.554 nan 8.380 nan 0.000 0.485 168 L N 2.734 124.038 121.223 0.135 0.000 2.591 168 L HA 0.165 4.505 4.340 0.000 0.000 0.228 168 L C 2.156 179.076 176.870 0.083 0.000 1.133 168 L CA 0.120 55.038 54.840 0.130 0.000 0.880 168 L CB -0.562 41.561 42.059 0.108 0.000 1.033 168 L HN 0.703 nan 8.230 nan 0.000 0.450 169 G N 1.125 109.969 108.800 0.073 0.000 2.802 169 G HA2 -0.285 3.676 3.960 0.000 0.000 0.222 169 G HA3 -0.285 3.676 3.960 0.000 0.000 0.222 169 G C 0.624 175.573 174.900 0.081 0.000 1.248 169 G CA 1.087 46.229 45.100 0.071 0.000 0.787 169 G HN 0.408 nan 8.290 nan 0.000 0.643 170 D N 1.452 121.908 120.400 0.093 0.000 3.163 170 D HA 0.550 5.190 4.640 0.000 0.000 0.284 170 D C 0.689 176.972 176.300 -0.027 0.000 1.368 170 D CA 0.233 54.288 54.000 0.092 0.000 0.895 170 D CB 0.616 41.569 40.800 0.254 0.000 1.061 170 D HN 0.373 nan 8.370 nan 0.000 0.496 171 A N 1.028 123.831 122.820 -0.027 0.000 2.274 171 A HA 0.463 4.784 4.320 0.000 0.000 0.297 171 A C 0.620 178.189 177.584 -0.024 0.000 1.191 171 A CA -0.549 51.447 52.037 -0.068 0.000 0.889 171 A CB 0.875 19.912 19.000 0.062 0.000 1.294 171 A HN 0.176 nan 8.150 nan 0.000 0.506 172 N N -0.325 118.365 118.700 -0.016 0.000 2.646 172 N HA 0.033 4.773 4.740 0.000 0.000 0.296 172 N C 0.339 175.906 175.510 0.095 0.000 1.886 172 N CA -0.309 52.751 53.050 0.017 0.000 0.855 172 N CB 0.236 38.708 38.487 -0.026 0.000 1.336 172 N HN 0.462 nan 8.380 nan 0.000 0.496 173 I N 1.241 121.903 120.570 0.153 0.000 2.285 173 I HA -0.311 3.859 4.170 0.000 0.000 0.254 173 I C 1.860 178.063 176.117 0.143 0.000 1.093 173 I CA 1.726 63.143 61.300 0.195 0.000 1.368 173 I CB 0.184 38.258 38.000 0.123 0.000 1.054 173 I HN 0.339 nan 8.210 nan 0.000 0.435 174 E N 0.005 120.263 120.200 0.096 0.000 2.072 174 E HA -0.070 4.280 4.350 0.000 0.000 0.191 174 E C 2.080 178.729 176.600 0.082 0.000 0.985 174 E CA 1.530 57.972 56.400 0.070 0.000 0.801 174 E CB -0.310 29.419 29.700 0.047 0.000 0.750 174 E HN 0.600 nan 8.360 nan 0.000 0.452 175 A N -0.609 122.267 122.820 0.092 0.000 2.220 175 A HA -0.028 4.292 4.320 0.000 0.000 0.211 175 A C 1.635 179.317 177.584 0.164 0.000 1.176 175 A CA 0.015 52.106 52.037 0.090 0.000 0.834 175 A CB -0.635 18.389 19.000 0.041 0.000 0.868 175 A HN 0.427 nan 8.150 nan 0.000 0.488 176 W N 1.949 123.231 121.300 -0.029 0.000 2.325 176 W HA -0.088 4.572 4.660 0.000 0.000 0.299 176 W C -1.490 175.013 176.519 -0.027 0.000 1.215 176 W CA 1.960 59.263 57.345 -0.070 0.000 1.244 176 W CB -1.486 27.890 29.460 -0.140 0.000 1.140 176 W HN 0.272 nan 8.180 nan 0.000 0.523 177 P HA -0.160 nan 4.420 nan 0.000 0.217 177 P C 1.587 178.969 177.300 0.137 0.000 1.151 177 P CA 2.496 65.666 63.100 0.117 0.000 0.828 177 P CB -0.137 31.595 31.700 0.052 0.000 0.788 178 K N -0.595 119.883 120.400 0.129 0.000 2.057 178 K HA -0.019 4.302 4.320 0.000 0.000 0.206 178 K C 2.165 178.838 176.600 0.121 0.000 1.050 178 K CA 1.498 57.841 56.287 0.094 0.000 0.935 178 K CB -0.703 31.832 32.500 0.058 0.000 0.715 178 K HN 0.089 nan 8.250 nan 0.000 0.439 179 S N 1.451 117.260 115.700 0.181 0.000 2.368 179 S HA -0.103 4.368 4.470 0.000 0.000 0.224 179 S C 2.274 177.094 174.600 0.367 0.000 1.029 179 S CA 1.120 59.452 58.200 0.219 0.000 0.988 179 S CB -0.268 63.105 63.200 0.288 0.000 0.838 179 S HN 0.417 nan 8.310 nan 0.000 0.462 180 A N 2.052 125.196 122.820 0.540 0.000 1.940 180 A HA -0.204 4.117 4.320 0.000 0.000 0.219 180 A C 2.050 179.783 177.584 0.248 0.000 1.176 180 A CA 2.000 54.346 52.037 0.514 0.000 0.631 180 A CB -0.545 18.673 19.000 0.363 0.000 0.814 180 A HN 0.533 nan 8.150 nan 0.000 0.446 181 K N -0.659 119.839 120.400 0.164 0.000 2.031 181 K HA -0.098 4.222 4.320 0.000 0.000 0.205 181 K C 1.934 178.569 176.600 0.058 0.000 1.049 181 K CA 1.461 57.799 56.287 0.085 0.000 0.939 181 K CB -0.318 32.216 32.500 0.057 0.000 0.717 181 K HN 0.326 nan 8.250 nan 0.000 0.438 182 L N 1.639 122.904 121.223 0.069 0.000 2.083 182 L HA -0.094 4.246 4.340 0.000 0.000 0.209 182 L C 2.071 178.965 176.870 0.041 0.000 1.083 182 L CA 1.350 56.217 54.840 0.045 0.000 0.752 182 L CB -0.697 41.403 42.059 0.068 0.000 0.899 182 L HN 0.305 nan 8.230 nan 0.000 0.433 183 L N 0.033 121.311 121.223 0.092 0.000 2.046 183 L HA -0.205 4.136 4.340 0.000 0.000 0.208 183 L C 2.620 179.490 176.870 -0.001 0.000 1.077 183 L CA 2.067 56.954 54.840 0.078 0.000 0.747 183 L CB -0.770 41.302 42.059 0.022 0.000 0.896 183 L HN 0.411 nan 8.230 nan 0.000 0.432 184 K N -1.175 119.238 120.400 0.021 0.000 2.152 184 K HA -0.149 4.172 4.320 0.000 0.000 0.206 184 K C 1.878 178.436 176.600 -0.069 0.000 1.048 184 K CA 1.537 57.820 56.287 -0.006 0.000 0.933 184 K CB 0.007 32.518 32.500 0.018 0.000 0.721 184 K HN 0.463 nan 8.250 nan 0.000 0.447 185 S N 0.964 116.607 115.700 -0.096 0.000 2.329 185 S HA -0.116 4.354 4.470 0.000 0.000 0.215 185 S C 1.798 176.235 174.600 -0.272 0.000 1.031 185 S CA 1.242 59.354 58.200 -0.146 0.000 0.985 185 S CB -0.386 62.742 63.200 -0.121 0.000 0.917 185 S HN 0.243 nan 8.310 nan 0.000 0.441 186 K N 1.186 121.334 120.400 -0.420 0.000 2.001 186 K HA -0.103 4.217 4.320 0.000 0.000 0.214 186 K C 0.570 176.588 176.600 -0.970 0.000 1.050 186 K CA 1.580 57.389 56.287 -0.795 0.000 0.934 186 K CB -0.424 31.338 32.500 -1.231 0.000 0.718 186 K HN 0.495 nan 8.250 nan 0.000 0.443 187 Y N -0.657 119.337 120.300 -0.510 0.000 2.833 187 Y HA 0.296 4.846 4.550 0.000 0.000 0.339 187 Y C 1.356 177.061 175.900 -0.325 0.000 1.032 187 Y CA -0.324 57.423 58.100 -0.589 0.000 1.450 187 Y CB 0.571 38.576 38.460 -0.758 0.000 1.296 187 Y HN 0.195 nan 8.280 nan 0.000 0.535 188 G N 0.044 108.756 108.800 -0.147 0.000 2.650 188 G HA2 -0.129 3.831 3.960 0.000 0.000 0.214 188 G HA3 -0.129 3.831 3.960 0.000 0.000 0.214 188 G C 1.355 176.240 174.900 -0.024 0.000 1.136 188 G CA -0.018 45.045 45.100 -0.062 0.000 0.789 188 G HN 0.315 nan 8.290 nan 0.000 0.536 189 K N 0.961 121.337 120.400 -0.040 0.000 2.632 189 K HA 0.267 4.588 4.320 0.000 0.000 0.196 189 K C 0.922 177.615 176.600 0.155 0.000 1.023 189 K CA -0.212 56.100 56.287 0.042 0.000 1.098 189 K CB 0.170 32.693 32.500 0.039 0.000 0.862 189 K HN 0.261 nan 8.250 nan 0.000 0.504 190 A N 1.403 124.304 122.820 0.136 0.000 2.450 190 A HA 0.057 4.378 4.320 0.000 0.000 0.255 190 A C 0.998 178.676 177.584 0.157 0.000 1.096 190 A CA -0.141 52.030 52.037 0.223 0.000 0.778 190 A CB 0.517 19.615 19.000 0.164 0.000 1.031 190 A HN 0.050 nan 8.150 nan 0.000 0.494 191 K N 1.442 121.941 120.400 0.166 0.000 2.078 191 K HA 0.249 4.569 4.320 0.000 0.000 0.203 191 K C 0.049 176.688 176.600 0.065 0.000 1.043 191 K CA 1.120 57.461 56.287 0.089 0.000 0.960 191 K CB -0.134 32.404 32.500 0.062 0.000 0.761 191 K HN 0.742 nan 8.250 nan 0.000 0.448 192 L N 0.469 121.735 121.223 0.071 0.000 2.354 192 L HA 0.419 4.759 4.340 0.000 0.000 0.264 192 L C -1.013 175.892 176.870 0.058 0.000 1.008 192 L CA -0.998 53.867 54.840 0.042 0.000 0.819 192 L CB 2.589 44.655 42.059 0.012 0.000 1.339 192 L HN -0.344 nan 8.230 nan 0.000 0.420 193 V N 2.580 122.506 119.914 0.020 0.000 2.488 193 V HA 0.277 4.397 4.120 0.000 0.000 0.293 193 V C -0.434 175.625 176.094 -0.058 0.000 1.027 193 V CA -0.571 61.727 62.300 -0.002 0.000 0.862 193 V CB 2.113 33.933 31.823 -0.005 0.000 1.008 193 V HN 0.403 nan 8.190 nan 0.000 0.428 194 V N 8.429 128.294 119.914 -0.082 0.000 2.320 194 V HA 0.312 4.432 4.120 0.000 0.000 0.265 194 V C -1.706 174.216 176.094 -0.287 0.000 1.048 194 V CA -1.338 60.883 62.300 -0.132 0.000 0.865 194 V CB 1.164 32.998 31.823 0.018 0.000 1.043 194 V HN 0.665 nan 8.190 nan 0.000 0.474 195 P HA 0.241 nan 4.420 nan 0.000 0.275 195 P C 0.597 177.757 177.300 -0.234 0.000 1.266 195 P CA -0.279 62.666 63.100 -0.257 0.000 0.793 195 P CB 1.230 32.824 31.700 -0.177 0.000 1.074 196 S N -1.213 114.298 115.700 -0.314 0.000 2.439 196 S HA 0.003 4.473 4.470 0.000 0.000 0.224 196 S C 0.646 174.919 174.600 -0.545 0.000 1.029 196 S CA 0.636 58.553 58.200 -0.471 0.000 0.946 196 S CB -0.361 62.369 63.200 -0.783 0.000 0.797 196 S HN 0.532 nan 8.310 nan 0.000 0.504 197 H N 0.380 119.506 119.070 0.093 0.000 2.616 197 H HA 0.585 5.141 4.556 0.001 0.000 0.229 197 H C -0.895 174.507 175.328 0.123 0.000 1.418 197 H CA -0.200 55.922 56.048 0.123 0.000 1.248 197 H CB 0.127 29.943 29.762 0.090 0.000 1.822 197 H HN 0.034 nan 8.280 nan 0.000 0.522 198 S N 0.566 116.386 115.700 0.199 0.000 2.595 198 S HA 0.119 4.590 4.470 0.000 0.000 0.270 198 S C -0.476 174.162 174.600 0.063 0.000 1.145 198 S CA -1.019 57.254 58.200 0.121 0.000 0.825 198 S CB 2.368 65.508 63.200 -0.101 0.000 1.107 198 S HN 0.353 nan 8.310 nan 0.000 0.461 199 E N 1.008 121.260 120.200 0.088 0.000 2.398 199 E HA 0.252 4.602 4.350 0.000 0.000 0.263 199 E C -0.157 176.403 176.600 -0.067 0.000 1.046 199 E CA -0.326 56.079 56.400 0.009 0.000 0.908 199 E CB 0.542 30.293 29.700 0.084 0.000 0.963 199 E HN 0.352 nan 8.360 nan 0.000 0.431 200 V N 2.024 121.860 119.914 -0.130 0.000 3.083 200 V HA 0.013 4.133 4.120 0.000 0.000 0.303 200 V C 0.976 177.043 176.094 -0.046 0.000 1.151 200 V CA 1.396 63.630 62.300 -0.110 0.000 1.275 200 V CB 0.679 32.445 31.823 -0.094 0.000 0.950 200 V HN 0.924 nan 8.190 nan 0.000 0.506 201 G N 2.360 111.137 108.800 -0.038 0.000 3.214 201 G HA2 0.712 4.672 3.960 0.000 0.000 0.188 201 G HA3 0.712 4.672 3.960 0.000 0.000 0.188 201 G C -1.061 173.843 174.900 0.007 0.000 1.126 201 G CA 0.190 45.285 45.100 -0.008 0.000 0.796 201 G HN 0.789 nan 8.290 nan 0.000 0.631 202 D N -2.234 118.176 120.400 0.016 0.000 2.665 202 D HA 0.391 5.031 4.640 0.000 0.000 0.287 202 D C 1.150 177.469 176.300 0.032 0.000 1.266 202 D CA 0.036 54.054 54.000 0.029 0.000 0.830 202 D CB 1.242 42.059 40.800 0.029 0.000 1.356 202 D HN 0.811 nan 8.370 nan 0.000 0.437 203 A N 0.806 123.650 122.820 0.041 0.000 2.054 203 A HA -0.361 3.960 4.320 0.000 0.000 0.225 203 A C 2.183 179.783 177.584 0.027 0.000 1.209 203 A CA 3.813 55.871 52.037 0.036 0.000 0.678 203 A CB -1.330 17.690 19.000 0.033 0.000 0.823 203 A HN 0.825 nan 8.150 nan 0.000 0.484 204 S N -0.363 115.353 115.700 0.027 0.000 2.399 204 S HA -0.096 4.375 4.470 0.000 0.000 0.231 204 S C 1.818 176.433 174.600 0.024 0.000 1.022 204 S CA 1.387 59.603 58.200 0.026 0.000 0.983 204 S CB -0.727 62.493 63.200 0.033 0.000 0.803 204 S HN 0.534 nan 8.310 nan 0.000 0.480 205 L N 0.495 121.727 121.223 0.016 0.000 2.261 205 L HA -0.067 4.273 4.340 0.000 0.000 0.216 205 L C 2.461 179.339 176.870 0.012 0.000 1.114 205 L CA 0.986 55.822 54.840 -0.006 0.000 0.777 205 L CB -0.597 41.440 42.059 -0.037 0.000 0.910 205 L HN 0.383 nan 8.230 nan 0.000 0.440 206 L N -0.405 120.836 121.223 0.030 0.000 2.072 206 L HA -0.209 4.131 4.340 0.000 0.000 0.205 206 L C 2.648 179.546 176.870 0.047 0.000 1.079 206 L CA 1.278 56.150 54.840 0.054 0.000 0.752 206 L CB -0.429 41.657 42.059 0.044 0.000 0.906 206 L HN 0.198 nan 8.230 nan 0.000 0.436 207 K N 0.516 120.932 120.400 0.027 0.000 2.103 207 K HA -0.124 4.196 4.320 0.000 0.000 0.204 207 K C 2.152 178.757 176.600 0.008 0.000 1.052 207 K CA 0.934 57.232 56.287 0.018 0.000 0.945 207 K CB 0.019 32.527 32.500 0.013 0.000 0.722 207 K HN 0.158 nan 8.250 nan 0.000 0.443 208 L N 0.354 121.583 121.223 0.010 0.000 2.017 208 L HA -0.183 4.157 4.340 0.000 0.000 0.208 208 L C 2.375 179.223 176.870 -0.037 0.000 1.073 208 L CA 1.674 56.515 54.840 0.001 0.000 0.745 208 L CB -0.620 41.452 42.059 0.022 0.000 0.894 208 L HN 0.183 nan 8.230 nan 0.000 0.432 209 T N 0.003 114.534 114.554 -0.040 0.000 2.915 209 T HA -0.135 4.215 4.350 0.000 0.000 0.269 209 T C 1.757 176.380 174.700 -0.129 0.000 1.071 209 T CA 0.844 62.887 62.100 -0.096 0.000 1.132 209 T CB -0.146 68.723 68.868 0.001 0.000 0.878 209 T HN 0.073 nan 8.240 nan 0.000 0.479 210 L N 1.799 122.998 121.223 -0.040 0.000 2.027 210 L HA 0.008 4.348 4.340 0.000 0.000 0.206 210 L C 2.139 178.962 176.870 -0.079 0.000 1.074 210 L CA 1.778 56.597 54.840 -0.034 0.000 0.745 210 L CB -0.900 41.168 42.059 0.015 0.000 0.898 210 L HN 0.266 nan 8.230 nan 0.000 0.433 211 E N -1.051 119.109 120.200 -0.066 0.000 2.072 211 E HA -0.273 4.077 4.350 0.000 0.000 0.190 211 E C 2.034 178.567 176.600 -0.112 0.000 0.982 211 E CA 1.016 57.374 56.400 -0.069 0.000 0.803 211 E CB -0.145 29.529 29.700 -0.043 0.000 0.755 211 E HN 0.489 nan 8.360 nan 0.000 0.453 212 Q N 1.391 121.106 119.800 -0.142 0.000 2.096 212 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 212 Q C 1.904 177.718 176.000 -0.310 0.000 0.982 212 Q CA 2.087 57.772 55.803 -0.197 0.000 0.850 212 Q CB -0.301 28.312 28.738 -0.209 0.000 0.901 212 Q HN 0.238 nan 8.270 nan 0.000 0.422 213 A N -0.232 122.345 122.820 -0.404 0.000 1.898 213 A HA -0.036 4.284 4.320 0.000 0.000 0.214 213 A C 2.222 179.654 177.584 -0.252 0.000 1.183 213 A CA 1.515 53.238 52.037 -0.524 0.000 0.622 213 A CB -0.988 17.602 19.000 -0.683 0.000 0.824 213 A HN 0.504 nan 8.150 nan 0.000 0.444 214 V N -0.899 118.922 119.914 -0.155 0.000 2.343 214 V HA -0.238 3.882 4.120 0.000 0.000 0.247 214 V C 2.246 178.293 176.094 -0.079 0.000 1.051 214 V CA 2.489 64.740 62.300 -0.082 0.000 1.036 214 V CB -1.027 30.764 31.823 -0.054 0.000 0.654 214 V HN 0.586 nan 8.190 nan 0.000 0.451 215 K N 1.485 121.827 120.400 -0.097 0.000 2.097 215 K HA -0.061 4.259 4.320 0.000 0.000 0.206 215 K C 2.186 178.736 176.600 -0.084 0.000 1.049 215 K CA 1.797 58.036 56.287 -0.080 0.000 0.933 215 K CB -0.845 31.605 32.500 -0.082 0.000 0.717 215 K HN 0.550 nan 8.250 nan 0.000 0.442 216 G N 1.587 110.311 108.800 -0.125 0.000 2.418 216 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 216 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 216 G C 1.391 176.256 174.900 -0.058 0.000 1.158 216 G CA 0.714 45.748 45.100 -0.109 0.000 0.771 216 G HN 0.296 nan 8.290 nan 0.000 0.545 217 L N 1.321 122.513 121.223 -0.053 0.000 2.017 217 L HA 0.034 4.374 4.340 0.000 0.000 0.208 217 L C 2.302 179.164 176.870 -0.013 0.000 1.073 217 L CA 2.036 56.868 54.840 -0.014 0.000 0.745 217 L CB -0.944 41.113 42.059 -0.003 0.000 0.894 217 L HN 0.169 nan 8.230 nan 0.000 0.432 218 N N -0.324 118.362 118.700 -0.023 0.000 2.106 218 N HA -0.176 4.564 4.740 0.000 0.000 0.188 218 N C 1.515 177.015 175.510 -0.017 0.000 1.029 218 N CA 1.037 54.076 53.050 -0.017 0.000 0.848 218 N CB -0.289 38.185 38.487 -0.022 0.000 1.007 218 N HN 0.246 nan 8.380 nan 0.000 0.423 219 E N -0.048 120.137 120.200 -0.024 0.000 2.533 219 E HA -0.039 4.311 4.350 0.000 0.000 0.203 219 E C 0.650 177.243 176.600 -0.013 0.000 1.101 219 E CA 0.359 56.746 56.400 -0.022 0.000 0.894 219 E CB -0.293 29.389 29.700 -0.031 0.000 0.843 219 E HN 0.477 nan 8.360 nan 0.000 0.552 220 S N -2.061 113.635 115.700 -0.007 0.000 2.589 220 S HA 0.138 4.608 4.470 0.000 0.000 0.235 220 S C 0.644 175.246 174.600 0.003 0.000 1.051 220 S CA -0.566 57.635 58.200 0.001 0.000 0.978 220 S CB 0.178 63.383 63.200 0.009 0.000 0.929 220 S HN 0.162 nan 8.310 nan 0.000 0.523 221 K N 0.000 120.400 120.400 0.000 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 56.288 56.287 0.001 0.000 0.838 221 K CB 0.000 32.502 32.500 0.003 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543