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 1l0x_1_C DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cQQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ EQFSLILELA TPSQTSVYFc ASGGGRGSYA DATA SEQUENCE XXEQFFGPGT RLTVEDLRQV TPPKVSLFEP SKAEIANKQK ATLVcLARGF DATA SEQUENCE FPDHVELSWW VNGKEVHSGV STDPQAYKES XXXNYXSYCL SSRLRVSATF DATA SEQUENCE WHNPRNHFRc QVQFHGLSEE DKWPEGSPKP VTQNISAEAW GRXXXXXL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.552 177.584 -0.054 0.000 1.274 3 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 3 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 4 V N 1.810 121.730 119.914 0.009 0.000 2.623 4 V HA 0.794 4.914 4.120 -0.001 0.000 0.304 4 V C 0.115 176.234 176.094 0.041 0.000 1.054 4 V CA 0.174 62.490 62.300 0.027 0.000 0.882 4 V CB 1.894 33.760 31.823 0.072 0.000 1.002 4 V HN 1.489 nan 8.190 nan 0.000 0.424 5 T N 1.997 116.567 114.554 0.026 0.000 2.924 5 T HA 0.833 5.183 4.350 -0.001 0.000 0.291 5 T C -0.943 173.782 174.700 0.043 0.000 1.045 5 T CA -0.843 61.280 62.100 0.038 0.000 1.015 5 T CB 2.391 71.277 68.868 0.030 0.000 1.103 5 T HN 0.596 nan 8.240 nan 0.000 0.496 6 Q N 0.605 120.443 119.800 0.064 0.000 2.389 6 Q HA 0.687 5.027 4.340 -0.001 0.000 0.277 6 Q C -1.410 174.640 176.000 0.084 0.000 1.082 6 Q CA -1.178 54.690 55.803 0.108 0.000 0.810 6 Q CB 2.569 31.402 28.738 0.158 0.000 1.374 6 Q HN 0.963 nan 8.270 nan 0.000 0.422 7 S N 0.231 115.990 115.700 0.098 0.000 2.566 7 S HA 0.640 5.110 4.470 -0.001 0.000 0.273 7 S C -2.864 171.752 174.600 0.028 0.000 1.157 7 S CA -1.191 57.034 58.200 0.042 0.000 0.938 7 S CB 1.992 65.209 63.200 0.029 0.000 1.087 7 S HN 0.388 nan 8.310 nan 0.000 0.474 8 P HA 0.443 nan 4.420 nan 0.000 0.277 8 P C -0.079 177.188 177.300 -0.054 0.000 1.271 8 P CA -0.651 62.426 63.100 -0.038 0.000 0.795 8 P CB 0.880 32.547 31.700 -0.055 0.000 1.101 9 R N -0.249 120.188 120.500 -0.106 0.000 2.290 9 R HA 0.254 4.593 4.340 -0.001 0.000 0.197 9 R C 0.077 176.222 176.300 -0.258 0.000 0.913 9 R CA 0.384 56.393 56.100 -0.152 0.000 1.040 9 R CB -0.074 30.125 30.300 -0.167 0.000 0.992 9 R HN 0.534 nan 8.270 nan 0.000 0.500 10 N N 0.762 119.309 118.700 -0.255 0.000 2.324 10 N HA 0.191 4.931 4.740 -0.001 0.000 0.285 10 N C -1.520 173.933 175.510 -0.094 0.000 1.076 10 N CA -0.557 52.320 53.050 -0.289 0.000 0.864 10 N CB 2.851 41.115 38.487 -0.372 0.000 1.632 10 N HN -0.205 nan 8.380 nan 0.000 0.478 11 K N 0.799 121.207 120.400 0.013 0.000 2.571 11 K HA 0.389 4.709 4.320 -0.001 0.000 0.252 11 K C -2.134 174.560 176.600 0.156 0.000 0.956 11 K CA -0.625 55.699 56.287 0.061 0.000 0.822 11 K CB 1.579 34.068 32.500 -0.018 0.000 1.286 11 K HN 0.226 nan 8.250 nan 0.000 0.439 12 V N 3.676 123.623 119.914 0.055 0.000 2.417 12 V HA 0.951 5.071 4.120 -0.001 0.000 0.291 12 V C -1.066 175.027 176.094 -0.001 0.000 1.024 12 V CA 0.046 62.339 62.300 -0.013 0.000 0.861 12 V CB 1.000 32.741 31.823 -0.137 0.000 0.985 12 V HN 0.942 nan 8.190 nan 0.000 0.436 13 A N 5.637 128.461 122.820 0.006 0.000 2.430 13 A HA 0.919 5.239 4.320 -0.001 0.000 0.300 13 A C -0.568 177.023 177.584 0.011 0.000 1.124 13 A CA -0.326 51.714 52.037 0.005 0.000 0.766 13 A CB 2.116 21.112 19.000 -0.007 0.000 1.328 13 A HN 1.791 nan 8.150 nan 0.000 0.424 14 V N -0.741 119.178 119.914 0.008 0.000 2.481 14 V HA 0.601 4.720 4.120 -0.001 0.000 0.286 14 V C 0.449 176.543 176.094 0.001 0.000 1.042 14 V CA -0.550 61.755 62.300 0.009 0.000 0.928 14 V CB 0.608 32.434 31.823 0.004 0.000 0.986 14 V HN 0.855 nan 8.190 nan 0.000 0.462 15 T N 3.854 118.412 114.554 0.007 0.000 2.923 15 T HA 0.326 4.675 4.350 -0.001 0.000 0.320 15 T C 1.434 176.128 174.700 -0.011 0.000 1.074 15 T CA 1.664 63.765 62.100 0.001 0.000 1.131 15 T CB 0.196 69.069 68.868 0.008 0.000 1.058 15 T HN 2.159 nan 8.240 nan 0.000 0.535 16 G N 1.602 110.390 108.800 -0.019 0.000 2.189 16 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.267 16 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.267 16 G C 0.432 175.315 174.900 -0.028 0.000 0.975 16 G CA 0.158 45.243 45.100 -0.025 0.000 0.644 16 G HN 1.145 nan 8.290 nan 0.000 0.537 17 G N -0.805 107.978 108.800 -0.028 0.000 2.488 17 G HA2 0.575 4.534 3.960 -0.001 0.000 0.318 17 G HA3 0.575 4.534 3.960 -0.001 0.000 0.318 17 G C -0.255 174.619 174.900 -0.043 0.000 1.188 17 G CA -0.123 44.959 45.100 -0.030 0.000 0.944 17 G HN 0.413 nan 8.290 nan 0.000 0.495 18 K N -0.073 120.301 120.400 -0.044 0.000 2.183 18 K HA 0.532 4.851 4.320 -0.001 0.000 0.274 18 K C -1.064 175.496 176.600 -0.066 0.000 1.009 18 K CA -0.402 55.850 56.287 -0.057 0.000 0.888 18 K CB 1.312 33.782 32.500 -0.050 0.000 1.078 18 K HN 0.176 nan 8.250 nan 0.000 0.459 19 V N 2.709 122.569 119.914 -0.090 0.000 2.735 19 V HA 0.394 4.514 4.120 -0.001 0.000 0.310 19 V C -0.661 175.345 176.094 -0.147 0.000 1.061 19 V CA -0.804 61.429 62.300 -0.112 0.000 0.913 19 V CB 2.154 33.899 31.823 -0.130 0.000 1.005 19 V HN 0.838 nan 8.190 nan 0.000 0.428 20 T N 5.470 119.936 114.554 -0.147 0.000 2.906 20 T HA 0.553 4.902 4.350 -0.001 0.000 0.302 20 T C -0.557 174.033 174.700 -0.183 0.000 1.002 20 T CA -0.307 61.692 62.100 -0.168 0.000 0.988 20 T CB 0.637 69.440 68.868 -0.107 0.000 0.972 20 T HN 0.370 nan 8.240 nan 0.000 0.447 21 L N 2.376 123.416 121.223 -0.304 0.000 2.312 21 L HA 0.705 5.045 4.340 -0.001 0.000 0.281 21 L C 0.524 177.368 176.870 -0.043 0.000 1.070 21 L CA -0.643 54.036 54.840 -0.269 0.000 0.805 21 L CB 1.498 43.154 42.059 -0.671 0.000 1.174 21 L HN 0.512 nan 8.230 nan 0.000 0.434 22 S N 1.788 117.595 115.700 0.178 0.000 2.500 22 S HA 0.499 4.968 4.470 -0.001 0.000 0.301 22 S C -1.073 173.732 174.600 0.342 0.000 1.092 22 S CA -0.507 57.849 58.200 0.261 0.000 1.030 22 S CB 1.536 64.803 63.200 0.112 0.000 1.031 22 S HN 0.712 nan 8.310 nan 0.000 0.483 23 c N 4.123 122.891 118.600 0.280 0.000 2.379 23 c HA 0.775 5.344 4.570 -0.001 0.000 0.323 23 c C -0.758 173.370 174.090 0.063 0.000 1.262 23 c CA -0.256 56.113 56.329 0.065 0.000 1.581 23 c CB 0.863 43.233 42.510 -0.232 0.000 2.221 23 c HN 0.942 nan 8.230 nan 0.000 0.497 24 Q N 3.393 123.212 119.800 0.033 0.000 2.330 24 Q HA 0.565 4.904 4.340 -0.001 0.000 0.269 24 Q C -0.819 175.183 176.000 0.003 0.000 1.022 24 Q CA -0.008 55.812 55.803 0.027 0.000 0.796 24 Q CB 1.581 30.336 28.738 0.028 0.000 1.271 24 Q HN 0.862 nan 8.270 nan 0.000 0.450 25 Q N 0.365 120.160 119.800 -0.008 0.000 2.399 25 Q HA 0.732 5.071 4.340 -0.001 0.000 0.276 25 Q C -0.395 175.566 176.000 -0.065 0.000 1.098 25 Q CA -0.593 55.186 55.803 -0.040 0.000 0.827 25 Q CB 1.784 30.498 28.738 -0.040 0.000 1.386 25 Q HN 0.582 nan 8.270 nan 0.000 0.443 26 T N -2.236 112.252 114.554 -0.110 0.000 3.170 26 T HA 0.266 4.615 4.350 -0.001 0.000 0.288 26 T C 0.001 174.583 174.700 -0.196 0.000 0.992 26 T CA -0.383 61.645 62.100 -0.119 0.000 0.909 26 T CB -0.153 68.658 68.868 -0.094 0.000 1.133 26 T HN 0.578 nan 8.240 nan 0.000 0.530 27 N N 2.379 120.892 118.700 -0.311 0.000 2.336 27 N HA 0.080 4.819 4.740 -0.001 0.000 0.189 27 N C 0.665 175.915 175.510 -0.433 0.000 1.113 27 N CA 0.192 52.916 53.050 -0.542 0.000 0.858 27 N CB -0.220 37.608 38.487 -1.099 0.000 0.970 27 N HN 0.513 nan 8.380 nan 0.000 0.471 28 N N 0.866 119.438 118.700 -0.214 0.000 2.725 28 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 28 N C -1.080 174.456 175.510 0.042 0.000 1.103 28 N CA 0.580 53.587 53.050 -0.072 0.000 0.707 28 N CB -2.074 36.385 38.487 -0.047 0.000 1.043 28 N HN 0.531 nan 8.380 nan 0.000 0.553 29 H N -0.355 118.706 119.070 -0.015 0.000 2.610 29 H HA 0.201 4.756 4.556 -0.001 0.000 0.336 29 H C 1.137 176.463 175.328 -0.004 0.000 1.087 29 H CA -0.779 55.276 56.048 0.012 0.000 1.405 29 H CB 0.742 30.534 29.762 0.050 0.000 1.460 29 H HN 0.226 nan 8.280 nan 0.000 0.538 30 N N 2.173 120.944 118.700 0.119 0.000 2.270 30 N HA -0.106 4.634 4.740 -0.001 0.000 0.181 30 N C -0.334 175.163 175.510 -0.021 0.000 1.016 30 N CA 0.823 53.898 53.050 0.041 0.000 0.870 30 N CB 0.036 38.549 38.487 0.043 0.000 0.979 30 N HN 0.612 nan 8.380 nan 0.000 0.431 31 N N 0.198 118.888 118.700 -0.017 0.000 2.456 31 N HA 0.403 5.142 4.740 -0.001 0.000 0.288 31 N C -0.557 174.775 175.510 -0.298 0.000 1.059 31 N CA -0.049 52.886 53.050 -0.190 0.000 0.946 31 N CB 1.646 40.093 38.487 -0.067 0.000 1.150 31 N HN -0.069 nan 8.380 nan 0.000 0.479 32 M N 1.887 121.065 119.600 -0.703 0.000 2.501 32 M HA 0.465 4.945 4.480 -0.001 0.000 0.293 32 M C -1.606 174.146 176.300 -0.913 0.000 1.192 32 M CA -0.690 54.258 55.300 -0.587 0.000 0.886 32 M CB 1.854 34.180 32.600 -0.456 0.000 1.710 32 M HN 0.488 nan 8.290 nan 0.000 0.457 33 Y N -0.826 119.416 120.300 -0.098 0.000 2.638 33 Y HA 0.614 5.163 4.550 -0.001 0.000 0.339 33 Y C -1.472 174.509 175.900 0.135 0.000 1.084 33 Y CA -1.292 56.832 58.100 0.039 0.000 1.068 33 Y CB 1.415 39.764 38.460 -0.186 0.000 1.294 33 Y HN 0.668 nan 8.280 nan 0.000 0.480 34 W N 1.250 122.730 121.300 0.300 0.000 2.830 34 W HA 0.607 5.266 4.660 -0.001 0.000 0.335 34 W C -1.736 174.833 176.519 0.083 0.000 1.043 34 W CA -0.399 57.085 57.345 0.232 0.000 1.239 34 W CB 1.394 30.921 29.460 0.112 0.000 1.378 34 W HN 0.374 nan 8.180 nan 0.000 0.456 35 Y N 1.662 122.324 120.300 0.603 0.000 2.659 35 Y HA 0.704 5.253 4.550 -0.001 0.000 0.333 35 Y C 0.056 176.157 175.900 0.336 0.000 1.064 35 Y CA -1.705 56.637 58.100 0.403 0.000 1.141 35 Y CB 1.799 40.494 38.460 0.391 0.000 1.316 35 Y HN 0.332 nan 8.280 nan 0.000 0.509 36 R N 0.507 121.200 120.500 0.322 0.000 2.673 36 R HA 0.734 5.073 4.340 -0.001 0.000 0.281 36 R C -1.760 174.593 176.300 0.089 0.000 0.991 36 R CA -1.139 54.934 56.100 -0.044 0.000 0.896 36 R CB 2.174 32.245 30.300 -0.382 0.000 1.201 36 R HN 0.569 nan 8.270 nan 0.000 0.457 37 Q N 1.333 121.163 119.800 0.050 0.000 2.353 37 Q HA 0.378 4.718 4.340 -0.001 0.000 0.268 37 Q C -1.617 174.393 176.000 0.016 0.000 1.045 37 Q CA -0.473 55.397 55.803 0.112 0.000 0.811 37 Q CB 2.224 31.130 28.738 0.279 0.000 1.305 37 Q HN 0.675 nan 8.270 nan 0.000 0.447 38 D N 2.839 123.251 120.400 0.019 0.000 2.696 38 D HA 0.173 4.813 4.640 -0.001 0.000 0.251 38 D C -0.713 175.540 176.300 -0.078 0.000 1.188 38 D CA -0.238 53.725 54.000 -0.061 0.000 0.876 38 D CB 1.649 42.370 40.800 -0.131 0.000 1.334 38 D HN 0.826 nan 8.370 nan 0.000 0.540 39 T N -0.314 114.204 114.554 -0.059 0.000 2.447 39 T HA 0.122 4.471 4.350 -0.001 0.000 0.224 39 T C 1.332 176.026 174.700 -0.010 0.000 1.058 39 T CA 0.665 62.753 62.100 -0.020 0.000 1.224 39 T CB 0.178 69.046 68.868 -0.001 0.000 1.029 39 T HN 0.786 nan 8.240 nan 0.000 0.475 40 G N 2.905 111.757 108.800 0.086 0.000 2.454 40 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.225 40 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.225 40 G C 0.208 175.288 174.900 0.300 0.000 1.138 40 G CA 0.242 45.458 45.100 0.193 0.000 0.667 40 G HN 1.052 nan 8.290 nan 0.000 0.512 41 H N 0.833 119.916 119.070 0.022 0.000 2.490 41 H HA 0.510 5.065 4.556 -0.001 0.000 0.354 41 H C 1.254 176.591 175.328 0.015 0.000 1.365 41 H CA -0.741 55.320 56.048 0.022 0.000 1.413 41 H CB 0.714 30.495 29.762 0.032 0.000 1.631 41 H HN 0.501 nan 8.280 nan 0.000 0.607 42 G N -0.175 108.716 108.800 0.152 0.000 2.537 42 G HA2 0.349 4.308 3.960 -0.001 0.000 0.297 42 G HA3 0.349 4.308 3.960 -0.001 0.000 0.297 42 G C -0.999 173.952 174.900 0.086 0.000 1.310 42 G CA -0.679 44.466 45.100 0.076 0.000 1.027 42 G HN 0.343 nan 8.290 nan 0.000 0.505 43 L N 0.028 121.279 121.223 0.047 0.000 2.281 43 L HA 0.543 4.882 4.340 -0.001 0.000 0.285 43 L C 0.435 177.435 176.870 0.217 0.000 1.074 43 L CA -0.242 54.653 54.840 0.091 0.000 0.817 43 L CB 0.488 42.495 42.059 -0.088 0.000 1.168 43 L HN 0.438 nan 8.230 nan 0.000 0.434 44 R N 3.943 124.618 120.500 0.292 0.000 2.711 44 R HA 0.574 4.913 4.340 -0.001 0.000 0.284 44 R C -1.400 175.110 176.300 0.350 0.000 0.968 44 R CA -1.141 55.130 56.100 0.285 0.000 0.924 44 R CB 1.833 32.235 30.300 0.169 0.000 1.162 44 R HN 0.505 nan 8.270 nan 0.000 0.465 45 L N 3.530 124.875 121.223 0.203 0.000 2.292 45 L HA 0.325 4.664 4.340 -0.001 0.000 0.284 45 L C 0.213 177.069 176.870 -0.025 0.000 1.065 45 L CA 0.422 55.238 54.840 -0.040 0.000 0.806 45 L CB 0.987 42.977 42.059 -0.114 0.000 1.175 45 L HN 0.734 nan 8.230 nan 0.000 0.431 46 I N 3.206 123.740 120.570 -0.060 0.000 2.681 46 I HA 0.152 4.321 4.170 -0.001 0.000 0.247 46 I C 0.163 176.085 176.117 -0.324 0.000 1.091 46 I CA -0.005 61.172 61.300 -0.206 0.000 1.442 46 I CB 0.029 37.831 38.000 -0.330 0.000 1.219 46 I HN 0.502 nan 8.210 nan 0.000 0.451 47 H N -0.933 118.252 119.070 0.191 0.000 3.016 47 H HA 0.480 5.035 4.556 -0.001 0.000 0.362 47 H C -1.599 173.989 175.328 0.433 0.000 1.233 47 H CA -0.615 55.595 56.048 0.270 0.000 1.124 47 H CB 2.299 32.208 29.762 0.245 0.000 1.850 47 H HN 0.027 nan 8.280 nan 0.000 0.549 48 Y N -1.441 118.976 120.300 0.196 0.000 2.705 48 Y HA 0.642 5.191 4.550 -0.002 0.000 0.332 48 Y C -1.095 174.472 175.900 -0.554 0.000 1.221 48 Y CA -1.022 56.919 58.100 -0.266 0.000 1.059 48 Y CB 1.436 39.642 38.460 -0.424 0.000 1.298 48 Y HN 0.490 nan 8.280 nan 0.000 0.459 49 S N -0.241 114.914 115.700 -0.909 0.000 2.548 49 S HA 0.457 4.926 4.470 -0.001 0.000 0.276 49 S C -1.300 172.929 174.600 -0.618 0.000 1.129 49 S CA -0.546 57.164 58.200 -0.816 0.000 0.931 49 S CB 0.628 63.323 63.200 -0.842 0.000 1.068 49 S HN 0.647 nan 8.310 nan 0.000 0.480 50 Y N 2.840 122.975 120.300 -0.275 0.000 2.511 50 Y HA 0.469 5.019 4.550 0.000 0.000 0.279 50 Y C 1.515 177.330 175.900 -0.140 0.000 1.157 50 Y CA 0.582 58.588 58.100 -0.156 0.000 1.300 50 Y CB 0.360 38.763 38.460 -0.095 0.000 1.052 50 Y HN 0.935 nan 8.280 nan 0.000 0.529 51 G N -1.268 107.502 108.800 -0.049 0.000 2.328 51 G HA2 0.442 4.402 3.960 -0.001 0.000 0.299 51 G HA3 0.442 4.402 3.960 -0.001 0.000 0.299 51 G C -1.331 173.536 174.900 -0.054 0.000 1.435 51 G CA -0.707 44.368 45.100 -0.041 0.000 0.865 51 G HN 0.190 nan 8.290 nan 0.000 0.601 52 A N -0.803 121.999 122.820 -0.031 0.000 2.561 52 A HA 0.560 4.879 4.320 -0.001 0.000 0.234 52 A C 1.830 179.409 177.584 -0.010 0.000 1.055 52 A CA 2.063 54.092 52.037 -0.015 0.000 0.756 52 A CB -0.245 18.753 19.000 -0.003 0.000 0.986 52 A HN 2.911 nan 8.150 nan 0.000 0.505 53 G N 0.448 109.248 108.800 -0.001 0.000 2.159 53 G HA2 0.021 3.980 3.960 -0.001 0.000 0.256 53 G HA3 0.021 3.980 3.960 -0.001 0.000 0.256 53 G C 0.279 175.174 174.900 -0.008 0.000 0.977 53 G CA 0.948 46.048 45.100 -0.001 0.000 0.652 53 G HN 2.620 nan 8.290 nan 0.000 0.531 54 S N -1.573 114.114 115.700 -0.022 0.000 2.547 54 S HA 0.882 5.351 4.470 -0.001 0.000 0.270 54 S C -0.706 173.842 174.600 -0.086 0.000 1.150 54 S CA 0.623 58.799 58.200 -0.040 0.000 0.850 54 S CB 2.557 65.742 63.200 -0.026 0.000 1.118 54 S HN 1.958 nan 8.310 nan 0.000 0.461 55 T N -0.892 113.598 114.554 -0.108 0.000 2.864 55 T HA 0.814 5.163 4.350 -0.001 0.000 0.299 55 T C -1.886 172.660 174.700 -0.255 0.000 1.166 55 T CA -0.725 61.274 62.100 -0.168 0.000 1.007 55 T CB 2.079 70.948 68.868 0.002 0.000 1.219 55 T HN 0.650 nan 8.240 nan 0.000 0.506 56 E N 0.948 120.884 120.200 -0.440 0.000 2.288 56 E HA 0.402 4.751 4.350 -0.001 0.000 0.268 56 E C -0.893 175.605 176.600 -0.170 0.000 0.885 56 E CA -0.956 55.143 56.400 -0.503 0.000 0.767 56 E CB 2.238 31.182 29.700 -1.260 0.000 1.220 56 E HN 0.628 nan 8.360 nan 0.000 0.427 57 K N 1.045 121.476 120.400 0.051 0.000 2.339 57 K HA 0.325 4.644 4.320 -0.001 0.000 0.286 57 K C 0.718 177.440 176.600 0.203 0.000 1.050 57 K CA -0.092 56.334 56.287 0.232 0.000 0.956 57 K CB 0.940 33.547 32.500 0.179 0.000 0.990 57 K HN 0.610 nan 8.250 nan 0.000 0.475 58 G N 1.891 110.778 108.800 0.145 0.000 2.735 58 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.192 58 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.192 58 G C 0.307 175.260 174.900 0.088 0.000 1.547 58 G CA -0.099 45.108 45.100 0.179 0.000 1.080 58 G HN 0.583 nan 8.290 nan 0.000 0.569 59 D N -0.276 120.156 120.400 0.053 0.000 2.277 59 D HA -0.003 4.636 4.640 -0.001 0.000 0.209 59 D C 1.461 177.789 176.300 0.047 0.000 0.970 59 D CA 0.746 54.779 54.000 0.056 0.000 0.874 59 D CB 0.393 41.233 40.800 0.065 0.000 0.982 59 D HN 0.392 nan 8.370 nan 0.000 0.504 60 I N -1.510 119.076 120.570 0.026 0.000 2.934 60 I HA 0.302 4.471 4.170 -0.001 0.000 0.312 60 I C -2.144 173.992 176.117 0.032 0.000 1.342 60 I CA -1.642 59.691 61.300 0.055 0.000 0.946 60 I CB 1.550 39.608 38.000 0.096 0.000 2.034 60 I HN -0.326 nan 8.210 nan 0.000 0.604 61 P HA -0.057 nan 4.420 nan 0.000 0.222 61 P C -0.092 177.309 177.300 0.168 0.000 1.153 61 P CA 0.644 63.671 63.100 -0.122 0.000 0.798 61 P CB 0.038 31.683 31.700 -0.091 0.000 0.796 62 D N 1.411 121.900 120.400 0.149 0.000 2.531 62 D HA 0.249 4.888 4.640 -0.001 0.000 0.239 62 D C 1.413 177.756 176.300 0.072 0.000 1.144 62 D CA 1.769 55.840 54.000 0.119 0.000 0.869 62 D CB -0.045 40.802 40.800 0.079 0.000 1.160 62 D HN 0.252 nan 8.370 nan 0.000 0.484 66 K N 1.349 121.849 120.400 0.167 0.000 2.385 66 K HA 0.972 5.292 4.320 -0.001 0.000 0.248 66 K C -1.059 175.415 176.600 -0.209 0.000 0.955 66 K CA -1.048 55.194 56.287 -0.075 0.000 0.816 66 K CB 2.723 35.182 32.500 -0.069 0.000 1.250 66 K HN 0.681 nan 8.250 nan 0.000 0.434 67 A N 0.634 123.223 122.820 -0.385 0.000 2.430 67 A HA 0.806 5.126 4.320 -0.001 0.000 0.300 67 A C -1.203 176.306 177.584 -0.126 0.000 1.124 67 A CA -0.649 51.216 52.037 -0.287 0.000 0.766 67 A CB 1.966 20.831 19.000 -0.225 0.000 1.328 67 A HN 0.466 nan 8.150 nan 0.000 0.424 68 S N -0.812 114.866 115.700 -0.037 0.000 2.562 68 S HA 0.577 5.046 4.470 -0.001 0.000 0.274 68 S C -1.226 173.517 174.600 0.239 0.000 1.160 68 S CA -0.533 57.706 58.200 0.065 0.000 0.933 68 S CB 1.318 64.516 63.200 -0.003 0.000 1.100 68 S HN 0.899 nan 8.310 nan 0.000 0.468 69 R N 5.132 125.768 120.500 0.227 0.000 2.724 69 R HA 0.457 4.796 4.340 -0.001 0.000 0.284 69 R C -1.744 174.618 176.300 0.104 0.000 1.481 69 R CA -2.041 54.196 56.100 0.229 0.000 1.652 69 R CB 0.531 30.894 30.300 0.105 0.000 1.175 69 R HN 0.469 nan 8.270 nan 0.000 0.613 70 P HA -0.157 nan 4.420 nan 0.000 0.218 70 P C -0.423 176.901 177.300 0.040 0.000 1.146 70 P CA 1.114 64.245 63.100 0.052 0.000 0.813 70 P CB 0.348 32.076 31.700 0.048 0.000 0.778 71 S N -3.295 112.433 115.700 0.047 0.000 2.703 71 S HA 0.252 4.721 4.470 -0.001 0.000 0.273 71 S C 0.799 175.412 174.600 0.022 0.000 1.178 71 S CA -0.613 57.604 58.200 0.028 0.000 0.838 71 S CB 1.288 64.503 63.200 0.024 0.000 1.178 71 S HN -0.120 nan 8.310 nan 0.000 0.494 72 Q N 0.548 120.354 119.800 0.009 0.000 2.124 72 Q HA -0.049 4.291 4.340 -0.001 0.000 0.202 72 Q C 1.374 177.376 176.000 0.004 0.000 0.977 72 Q CA 2.470 58.273 55.803 -0.000 0.000 0.850 72 Q CB -0.360 28.378 28.738 -0.000 0.000 0.901 72 Q HN 0.743 nan 8.270 nan 0.000 0.429 73 E N -0.041 120.166 120.200 0.011 0.000 2.158 73 E HA -0.010 4.339 4.350 -0.001 0.000 0.191 73 E C 0.078 176.702 176.600 0.041 0.000 0.982 73 E CA 0.531 56.939 56.400 0.013 0.000 0.823 73 E CB 0.099 29.803 29.700 0.006 0.000 0.766 73 E HN 0.371 nan 8.360 nan 0.000 0.468 74 Q N -0.406 119.435 119.800 0.069 0.000 2.274 74 Q HA 0.442 4.781 4.340 -0.001 0.000 0.260 74 Q C -1.518 174.621 176.000 0.232 0.000 0.974 74 Q CA -0.683 55.191 55.803 0.119 0.000 0.876 74 Q CB 0.893 29.687 28.738 0.093 0.000 1.297 74 Q HN 0.068 nan 8.270 nan 0.000 0.446 75 F N 1.827 121.807 119.950 0.050 0.000 2.617 75 F HA 0.473 5.000 4.527 -0.001 0.000 0.325 75 F C -1.439 174.556 175.800 0.325 0.000 1.179 75 F CA -0.583 57.479 58.000 0.103 0.000 0.965 75 F CB 1.780 40.777 39.000 -0.004 0.000 1.232 75 F HN 0.449 nan 8.300 nan 0.000 0.461 76 S N 5.549 121.214 115.700 -0.059 0.000 2.537 76 S HA 0.724 5.193 4.470 -0.001 0.000 0.301 76 S C -1.411 172.966 174.600 -0.371 0.000 1.092 76 S CA -0.613 57.553 58.200 -0.057 0.000 1.048 76 S CB 2.006 65.180 63.200 -0.043 0.000 1.053 76 S HN 0.592 nan 8.310 nan 0.000 0.501 77 L N 3.343 124.240 121.223 -0.544 0.000 2.316 77 L HA 0.606 4.946 4.340 -0.001 0.000 0.280 77 L C -1.613 174.990 176.870 -0.445 0.000 1.006 77 L CA -0.363 54.022 54.840 -0.758 0.000 0.836 77 L CB 0.459 41.598 42.059 -1.533 0.000 1.221 77 L HN 0.526 nan 8.230 nan 0.000 0.418 78 I N 5.779 126.198 120.570 -0.251 0.000 2.359 78 I HA 0.363 4.533 4.170 -0.001 0.000 0.294 78 I C -0.770 175.287 176.117 -0.099 0.000 0.987 78 I CA -0.323 60.878 61.300 -0.165 0.000 1.225 78 I CB 1.453 39.382 38.000 -0.118 0.000 1.366 78 I HN 0.326 nan 8.210 nan 0.000 0.466 79 L N 6.621 127.773 121.223 -0.119 0.000 2.337 79 L HA 0.377 4.716 4.340 -0.001 0.000 0.269 79 L C 1.305 178.110 176.870 -0.109 0.000 1.018 79 L CA -0.023 54.744 54.840 -0.121 0.000 0.876 79 L CB 0.653 42.623 42.059 -0.148 0.000 1.236 79 L HN 0.497 nan 8.230 nan 0.000 0.436 80 E N 2.501 122.646 120.200 -0.092 0.000 2.058 80 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 80 E C 0.259 176.817 176.600 -0.070 0.000 0.997 80 E CA 1.420 57.777 56.400 -0.072 0.000 0.801 80 E CB 0.140 29.806 29.700 -0.058 0.000 0.746 80 E HN 0.408 nan 8.360 nan 0.000 0.450 81 L N 0.938 122.111 121.223 -0.083 0.000 2.433 81 L HA 0.370 4.710 4.340 -0.001 0.000 0.256 81 L C -0.382 176.438 176.870 -0.085 0.000 1.063 81 L CA -0.772 54.026 54.840 -0.070 0.000 0.922 81 L CB 1.506 43.530 42.059 -0.058 0.000 1.238 81 L HN -0.125 nan 8.230 nan 0.000 0.466 82 A N 1.882 124.656 122.820 -0.076 0.000 2.565 82 A HA 0.435 4.754 4.320 -0.001 0.000 0.237 82 A C 0.561 178.117 177.584 -0.046 0.000 1.053 82 A CA 0.572 52.568 52.037 -0.069 0.000 0.755 82 A CB 0.056 19.028 19.000 -0.047 0.000 0.980 82 A HN 0.636 nan 8.150 nan 0.000 0.506 83 T N -0.125 114.405 114.554 -0.039 0.000 2.903 83 T HA 0.620 4.969 4.350 -0.001 0.000 0.299 83 T C -2.434 172.279 174.700 0.021 0.000 1.093 83 T CA -1.577 60.516 62.100 -0.012 0.000 1.002 83 T CB 1.847 70.701 68.868 -0.024 0.000 1.127 83 T HN 0.178 nan 8.240 nan 0.000 0.488 84 P HA -0.193 nan 4.420 nan 0.000 0.217 84 P C 1.890 179.234 177.300 0.074 0.000 1.151 84 P CA 1.961 65.102 63.100 0.068 0.000 0.849 84 P CB -0.089 31.656 31.700 0.074 0.000 0.787 85 S N -0.847 114.888 115.700 0.059 0.000 2.440 85 S HA -0.232 4.237 4.470 -0.001 0.000 0.238 85 S C 1.716 176.374 174.600 0.096 0.000 1.010 85 S CA 1.072 59.312 58.200 0.068 0.000 0.972 85 S CB -1.211 62.021 63.200 0.053 0.000 0.774 85 S HN 0.323 nan 8.310 nan 0.000 0.501 86 Q N 1.041 120.901 119.800 0.100 0.000 2.444 86 Q HA 0.134 4.473 4.340 -0.001 0.000 0.206 86 Q C -0.189 175.953 176.000 0.236 0.000 0.948 86 Q CA 0.186 56.107 55.803 0.197 0.000 0.946 86 Q CB -0.130 28.683 28.738 0.125 0.000 1.027 86 Q HN 0.423 nan 8.270 nan 0.000 0.513 87 T N 0.985 115.629 114.554 0.150 0.000 2.853 87 T HA 0.227 4.576 4.350 -0.001 0.000 0.298 87 T C -0.060 174.695 174.700 0.092 0.000 0.978 87 T CA 0.222 62.407 62.100 0.141 0.000 1.152 87 T CB 0.739 69.679 68.868 0.121 0.000 0.914 87 T HN 0.130 nan 8.240 nan 0.000 0.539 88 S N 2.324 118.066 115.700 0.069 0.000 2.655 88 S HA 0.462 4.931 4.470 -0.001 0.000 0.273 88 S C -1.893 172.617 174.600 -0.150 0.000 1.177 88 S CA -0.738 57.399 58.200 -0.104 0.000 0.918 88 S CB 0.594 63.610 63.200 -0.306 0.000 1.217 88 S HN 0.387 nan 8.310 nan 0.000 0.492 89 V N 2.596 122.346 119.914 -0.274 0.000 2.378 89 V HA 0.534 4.654 4.120 -0.001 0.000 0.288 89 V C -1.477 174.360 176.094 -0.428 0.000 1.016 89 V CA -0.383 61.748 62.300 -0.281 0.000 0.840 89 V CB 0.853 32.525 31.823 -0.251 0.000 0.994 89 V HN 0.737 nan 8.190 nan 0.000 0.431 90 Y N 4.529 124.694 120.300 -0.225 0.000 2.323 90 Y HA 0.647 5.196 4.550 -0.001 0.000 0.331 90 Y C -0.256 175.604 175.900 -0.066 0.000 1.092 90 Y CA -0.515 57.571 58.100 -0.024 0.000 1.150 90 Y CB 1.318 39.794 38.460 0.027 0.000 1.200 90 Y HN 0.492 nan 8.280 nan 0.000 0.472 91 F N 1.863 122.163 119.950 0.583 0.000 2.520 91 F HA 0.521 5.047 4.527 -0.001 0.000 0.322 91 F C -0.042 176.035 175.800 0.461 0.000 1.103 91 F CA -1.027 57.260 58.000 0.478 0.000 0.926 91 F CB 1.278 40.518 39.000 0.400 0.000 1.154 91 F HN 0.482 nan 8.300 nan 0.000 0.453 92 c N 2.761 121.512 118.600 0.251 0.000 2.401 92 c HA 0.988 5.557 4.570 -0.001 0.000 0.356 92 c C -0.605 173.444 174.090 -0.069 0.000 1.192 92 c CA -0.161 55.984 56.329 -0.306 0.000 2.028 92 c CB 0.512 42.485 42.510 -0.895 0.000 2.344 92 c HN 1.038 nan 8.230 nan 0.000 0.525 93 A N 2.554 125.316 122.820 -0.097 0.000 2.577 93 A HA 0.682 5.001 4.320 -0.001 0.000 0.297 93 A C -0.604 177.065 177.584 0.142 0.000 1.060 93 A CA 0.096 52.059 52.037 -0.123 0.000 0.697 93 A CB 0.999 19.567 19.000 -0.721 0.000 1.281 93 A HN 1.767 nan 8.150 nan 0.000 0.402 94 S N 0.794 116.614 115.700 0.199 0.000 2.608 94 S HA 0.896 5.365 4.470 -0.001 0.000 0.291 94 S C 0.070 174.949 174.600 0.466 0.000 1.146 94 S CA -0.027 58.365 58.200 0.321 0.000 1.043 94 S CB 1.739 65.106 63.200 0.278 0.000 1.037 94 S HN 2.220 nan 8.310 nan 0.000 0.520 95 G N 0.391 109.447 108.800 0.426 0.000 2.740 95 G HA2 0.636 4.595 3.960 -0.001 0.000 0.296 95 G HA3 0.636 4.595 3.960 -0.001 0.000 0.296 95 G C -0.158 174.649 174.900 -0.154 0.000 1.439 95 G CA -0.446 44.773 45.100 0.198 0.000 1.066 95 G HN 1.020 nan 8.290 nan 0.000 0.527 96 G N -0.281 108.189 108.800 -0.550 0.000 2.537 96 G HA2 0.699 4.659 3.960 -0.001 0.000 0.297 96 G HA3 0.699 4.659 3.960 -0.001 0.000 0.297 96 G C 1.082 175.896 174.900 -0.144 0.000 1.310 96 G CA 0.350 45.159 45.100 -0.484 0.000 1.027 96 G HN 1.920 nan 8.290 nan 0.000 0.505 97 G N -0.737 108.019 108.800 -0.073 0.000 2.651 97 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.315 97 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.315 97 G C 1.465 176.366 174.900 0.002 0.000 1.258 97 G CA 2.415 47.500 45.100 -0.024 0.000 1.002 97 G HN 1.683 nan 8.290 nan 0.000 0.551 98 R N 0.765 121.266 120.500 0.001 0.000 2.310 98 R HA 0.566 4.905 4.340 -0.001 0.000 0.202 98 R C 2.654 178.980 176.300 0.044 0.000 0.933 98 R CA 1.529 57.644 56.100 0.023 0.000 1.054 98 R CB -0.880 29.419 30.300 -0.001 0.000 0.985 98 R HN 2.798 nan 8.270 nan 0.000 0.489 99 G N 1.058 109.874 108.800 0.027 0.000 2.298 99 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.287 99 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.287 99 G C 0.264 175.089 174.900 -0.125 0.000 1.075 99 G CA 0.591 45.721 45.100 0.050 0.000 0.960 99 G HN 1.436 nan 8.290 nan 0.000 0.502 100 S N -1.160 114.445 115.700 -0.157 0.000 2.713 100 S HA 0.686 5.156 4.470 -0.001 0.000 0.283 100 S C 1.183 175.642 174.600 -0.235 0.000 1.161 100 S CA -0.335 57.708 58.200 -0.261 0.000 0.999 100 S CB 1.177 64.280 63.200 -0.161 0.000 1.039 100 S HN 0.242 nan 8.310 nan 0.000 0.548 101 Y N 1.052 121.284 120.300 -0.115 0.000 2.114 101 Y HA -0.009 4.541 4.550 -0.001 0.000 0.282 101 Y C 2.057 177.878 175.900 -0.132 0.000 1.165 101 Y CA 0.820 58.857 58.100 -0.104 0.000 1.148 101 Y CB -1.447 36.968 38.460 -0.075 0.000 0.972 101 Y HN 0.873 nan 8.280 nan 0.000 0.504 106 Q N 0.110 119.762 119.800 -0.248 0.000 2.204 106 Q HA 0.633 4.972 4.340 -0.001 0.000 0.254 106 Q C -0.994 174.722 176.000 -0.475 0.000 0.981 106 Q CA -0.400 55.283 55.803 -0.200 0.000 0.897 106 Q CB 1.526 30.139 28.738 -0.208 0.000 1.273 106 Q HN -0.064 nan 8.270 nan 0.000 0.464 107 F N 0.796 120.795 119.950 0.082 0.000 2.562 107 F HA 0.404 4.930 4.527 -0.001 0.000 0.319 107 F C -0.891 174.960 175.800 0.085 0.000 1.154 107 F CA -0.672 57.422 58.000 0.157 0.000 0.931 107 F CB 0.972 40.055 39.000 0.137 0.000 1.198 107 F HN 0.376 nan 8.300 nan 0.000 0.444 108 F N 1.258 121.283 119.950 0.124 0.000 2.378 108 F HA 0.663 5.189 4.527 -0.001 0.000 0.325 108 F C 1.093 176.973 175.800 0.133 0.000 1.097 108 F CA -0.678 57.379 58.000 0.094 0.000 1.079 108 F CB 0.831 39.804 39.000 -0.046 0.000 1.240 108 F HN 0.511 nan 8.300 nan 0.000 0.519 109 G N 0.952 109.946 108.800 0.322 0.000 2.588 109 G HA2 0.341 4.300 3.960 -0.001 0.000 0.281 109 G HA3 0.341 4.300 3.960 -0.001 0.000 0.281 109 G C -1.946 173.141 174.900 0.312 0.000 1.236 109 G CA -1.039 44.200 45.100 0.233 0.000 0.969 109 G HN 0.477 nan 8.290 nan 0.000 0.504 110 P HA 0.139 nan 4.420 nan 0.000 0.237 110 P C 0.841 178.273 177.300 0.220 0.000 1.178 110 P CA 1.136 64.360 63.100 0.207 0.000 0.766 110 P CB 0.105 31.872 31.700 0.112 0.000 0.876 111 G N -0.788 108.113 108.800 0.169 0.000 2.712 111 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.686 111 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.686 111 G C -0.986 173.813 174.900 -0.168 0.000 1.321 111 G CA -0.708 44.242 45.100 -0.250 0.000 0.813 111 G HN 0.171 nan 8.290 nan 0.000 0.599 112 T N 2.035 116.466 114.554 -0.204 0.000 2.928 112 T HA 0.562 4.912 4.350 -0.001 0.000 0.296 112 T C 0.227 174.846 174.700 -0.134 0.000 1.000 112 T CA -0.794 61.242 62.100 -0.106 0.000 0.989 112 T CB 1.143 70.028 68.868 0.028 0.000 1.005 112 T HN 0.687 nan 8.240 nan 0.000 0.442 113 R N 2.367 122.719 120.500 -0.246 0.000 2.234 113 R HA 0.517 4.856 4.340 -0.001 0.000 0.324 113 R C -0.853 175.316 176.300 -0.218 0.000 1.054 113 R CA -0.780 55.134 56.100 -0.309 0.000 0.912 113 R CB 0.840 30.761 30.300 -0.631 0.000 1.030 113 R HN 0.332 nan 8.270 nan 0.000 0.455 114 L N 2.091 123.321 121.223 0.012 0.000 2.372 114 L HA 0.381 4.720 4.340 -0.001 0.000 0.274 114 L C -1.027 175.944 176.870 0.168 0.000 0.988 114 L CA 0.057 54.967 54.840 0.118 0.000 0.833 114 L CB 2.300 44.480 42.059 0.202 0.000 1.236 114 L HN 0.469 nan 8.230 nan 0.000 0.410 115 T N 4.531 119.197 114.554 0.188 0.000 2.809 115 T HA 0.660 5.010 4.350 -0.001 0.000 0.284 115 T C -0.557 174.185 174.700 0.070 0.000 0.992 115 T CA -0.380 61.799 62.100 0.132 0.000 0.957 115 T CB 1.552 70.475 68.868 0.092 0.000 0.942 115 T HN 0.339 nan 8.240 nan 0.000 0.439 116 V N 2.365 122.326 119.914 0.079 0.000 2.850 116 V HA 0.649 4.768 4.120 -0.001 0.000 0.315 116 V C 1.413 177.551 176.094 0.072 0.000 1.064 116 V CA -0.357 61.979 62.300 0.059 0.000 0.979 116 V CB 1.418 33.274 31.823 0.056 0.000 1.039 116 V HN 1.065 nan 8.190 nan 0.000 0.452 117 E N 1.834 122.066 120.200 0.054 0.000 2.033 117 E HA 0.001 4.350 4.350 -0.001 0.000 0.189 117 E C 0.478 177.081 176.600 0.006 0.000 0.979 117 E CA 1.488 57.903 56.400 0.025 0.000 0.802 117 E CB -0.072 29.639 29.700 0.018 0.000 0.763 117 E HN 0.974 nan 8.360 nan 0.000 0.449 118 D N -2.612 117.788 120.400 0.001 0.000 2.648 118 D HA 0.157 4.796 4.640 -0.001 0.000 0.244 118 D C 0.252 176.560 176.300 0.013 0.000 1.244 118 D CA -0.529 53.464 54.000 -0.011 0.000 0.772 118 D CB 0.476 41.247 40.800 -0.049 0.000 1.379 118 D HN 0.134 nan 8.370 nan 0.000 0.428 119 L N 0.470 121.714 121.223 0.036 0.000 2.622 119 L HA 0.044 4.383 4.340 -0.001 0.000 0.233 119 L C 2.081 179.076 176.870 0.209 0.000 1.156 119 L CA 0.231 55.163 54.840 0.153 0.000 0.866 119 L CB -0.597 41.615 42.059 0.254 0.000 0.980 119 L HN 0.201 nan 8.230 nan 0.000 0.448 120 R N 0.865 121.354 120.500 -0.018 0.000 2.249 120 R HA -0.187 4.152 4.340 -0.001 0.000 0.230 120 R C 2.064 178.456 176.300 0.153 0.000 1.121 120 R CA 1.253 57.332 56.100 -0.035 0.000 0.997 120 R CB -0.393 29.838 30.300 -0.115 0.000 0.867 120 R HN 0.639 nan 8.270 nan 0.000 0.465 121 Q N 0.341 120.215 119.800 0.124 0.000 2.354 121 Q HA 0.109 4.448 4.340 -0.001 0.000 0.203 121 Q C 0.339 176.571 176.000 0.386 0.000 0.933 121 Q CA 0.152 56.032 55.803 0.128 0.000 0.901 121 Q CB 0.165 28.816 28.738 -0.145 0.000 1.007 121 Q HN 0.039 nan 8.270 nan 0.000 0.495 122 V N 3.163 123.317 119.914 0.400 0.000 2.509 122 V HA 0.007 4.126 4.120 -0.001 0.000 0.297 122 V C -0.021 176.250 176.094 0.294 0.000 1.014 122 V CA 0.750 63.265 62.300 0.360 0.000 1.127 122 V CB 0.246 32.220 31.823 0.252 0.000 0.925 122 V HN 0.298 nan 8.190 nan 0.000 0.480 123 T N 7.787 122.515 114.554 0.291 0.000 2.916 123 T HA 0.450 4.799 4.350 -0.001 0.000 0.298 123 T C -2.699 171.832 174.700 -0.281 0.000 1.031 123 T CA -1.136 61.008 62.100 0.073 0.000 0.993 123 T CB 2.358 71.292 68.868 0.110 0.000 1.045 123 T HN 0.433 nan 8.240 nan 0.000 0.454 124 P HA 0.344 nan 4.420 nan 0.000 0.274 124 P C -2.733 174.255 177.300 -0.519 0.000 1.256 124 P CA -1.457 61.012 63.100 -1.051 0.000 0.795 124 P CB -0.129 31.251 31.700 -0.533 0.000 1.038 125 P HA 0.324 nan 4.420 nan 0.000 0.283 125 P C -1.001 176.275 177.300 -0.040 0.000 1.278 125 P CA -0.615 62.459 63.100 -0.042 0.000 0.834 125 P CB 1.257 32.952 31.700 -0.008 0.000 1.150 126 K N 0.986 121.413 120.400 0.045 0.000 2.265 126 K HA 0.451 4.770 4.320 -0.001 0.000 0.267 126 K C -1.225 175.386 176.600 0.017 0.000 0.994 126 K CA -0.690 55.605 56.287 0.014 0.000 0.860 126 K CB 0.817 33.337 32.500 0.033 0.000 1.099 126 K HN 0.189 nan 8.250 nan 0.000 0.448 127 V N 2.656 122.548 119.914 -0.038 0.000 2.513 127 V HA 0.493 4.613 4.120 -0.001 0.000 0.299 127 V C -0.621 175.401 176.094 -0.119 0.000 1.035 127 V CA -0.733 61.522 62.300 -0.076 0.000 0.889 127 V CB 1.749 33.502 31.823 -0.117 0.000 0.988 127 V HN 0.842 nan 8.190 nan 0.000 0.440 128 S N 4.016 119.601 115.700 -0.191 0.000 2.546 128 S HA 0.689 5.158 4.470 -0.001 0.000 0.274 128 S C -0.990 173.249 174.600 -0.601 0.000 1.121 128 S CA -0.529 57.453 58.200 -0.362 0.000 0.887 128 S CB 2.020 65.009 63.200 -0.352 0.000 1.094 128 S HN 0.685 nan 8.310 nan 0.000 0.474 129 L N 2.526 123.367 121.223 -0.638 0.000 2.334 129 L HA 0.735 5.074 4.340 -0.001 0.000 0.273 129 L C -1.886 174.566 176.870 -0.696 0.000 1.013 129 L CA -0.823 53.715 54.840 -0.504 0.000 0.816 129 L CB 1.015 42.964 42.059 -0.184 0.000 1.278 129 L HN 0.707 nan 8.230 nan 0.000 0.431 130 F N 1.586 121.575 119.950 0.065 0.000 2.547 130 F HA 0.368 4.895 4.527 -0.001 0.000 0.316 130 F C -0.056 175.727 175.800 -0.030 0.000 1.121 130 F CA -0.879 57.142 58.000 0.036 0.000 0.911 130 F CB 1.926 40.941 39.000 0.024 0.000 1.179 130 F HN 0.449 nan 8.300 nan 0.000 0.443 131 E N 3.841 124.170 120.200 0.214 0.000 2.373 131 E HA 0.202 4.551 4.350 -0.001 0.000 0.263 131 E C -2.334 174.235 176.600 -0.052 0.000 1.073 131 E CA -1.844 54.586 56.400 0.050 0.000 0.894 131 E CB -0.005 29.890 29.700 0.324 0.000 1.008 131 E HN 0.235 nan 8.360 nan 0.000 0.420 132 P HA -0.060 nan 4.420 nan 0.000 0.269 132 P C -0.487 176.790 177.300 -0.039 0.000 1.209 132 P CA -0.239 62.730 63.100 -0.219 0.000 0.776 132 P CB 0.599 32.046 31.700 -0.421 0.000 0.876 133 S N 0.346 116.023 115.700 -0.038 0.000 2.515 133 S HA 0.168 4.638 4.470 -0.001 0.000 0.285 133 S C 1.668 176.289 174.600 0.034 0.000 1.265 133 S CA 0.151 58.351 58.200 -0.000 0.000 1.079 133 S CB 0.227 63.415 63.200 -0.020 0.000 0.877 133 S HN 0.651 nan 8.310 nan 0.000 0.493 134 K N 3.336 123.774 120.400 0.064 0.000 2.163 134 K HA -0.208 4.112 4.320 -0.001 0.000 0.210 134 K C 2.385 179.026 176.600 0.067 0.000 1.048 134 K CA 2.444 58.783 56.287 0.086 0.000 0.928 134 K CB -1.762 nan 32.500 nan 0.000 0.716 134 K HN 1.101 nan 8.250 nan 0.000 0.459 135 A N 0.508 123.351 122.820 0.039 0.000 1.834 135 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 135 A C 2.550 180.151 177.584 0.029 0.000 1.203 135 A CA 2.962 55.016 52.037 0.028 0.000 0.621 135 A CB -1.278 17.729 19.000 0.011 0.000 0.841 135 A HN 0.937 nan 8.150 nan 0.000 0.446 136 E N -0.935 119.272 120.200 0.012 0.000 2.331 136 E HA 0.118 4.467 4.350 -0.001 0.000 0.199 136 E C 1.346 177.958 176.600 0.020 0.000 1.008 136 E CA 1.513 57.912 56.400 -0.001 0.000 0.843 136 E CB -1.378 nan 29.700 nan 0.000 0.761 136 E HN 1.444 nan 8.360 nan 0.000 0.507 137 I N -1.112 119.494 120.570 0.060 0.000 3.585 137 I HA 0.831 5.000 4.170 -0.001 0.000 0.325 137 I C 1.238 177.450 176.117 0.158 0.000 1.370 137 I CA 0.770 62.145 61.300 0.125 0.000 1.298 137 I CB -1.117 nan 38.000 nan 0.000 1.387 137 I HN 0.716 nan 8.210 nan 0.000 0.466 138 A N 0.044 122.928 122.820 0.107 0.000 2.064 138 A HA 0.423 4.743 4.320 -0.001 0.000 0.124 138 A C 1.486 179.110 177.584 0.067 0.000 1.521 138 A CA 0.750 52.847 52.037 0.100 0.000 2.622 138 A CB -0.625 nan 19.000 nan 0.000 2.716 138 A HN 1.472 nan 8.150 nan 0.000 1.217 139 N N 0.333 119.061 118.700 0.047 0.000 2.466 139 N HA 0.463 5.203 4.740 -0.001 0.000 0.251 139 N C 0.634 176.157 175.510 0.022 0.000 1.164 139 N CA 1.440 54.509 53.050 0.033 0.000 0.888 139 N CB -0.366 nan 38.487 nan 0.000 1.177 139 N HN 1.029 nan 8.380 nan 0.000 0.498 140 K N -0.873 119.540 120.400 0.023 0.000 2.403 140 K HA 0.209 4.528 4.320 -0.001 0.000 0.199 140 K C 1.203 177.806 176.600 0.004 0.000 1.199 140 K CA 1.143 57.433 56.287 0.005 0.000 0.924 140 K CB -0.331 nan 32.500 nan 0.000 1.137 140 K HN 0.496 nan 8.250 nan 0.000 0.510 141 Q N -2.396 117.416 119.800 0.020 0.000 2.253 141 Q HA -0.185 4.155 4.340 -0.001 0.000 0.186 141 Q C 0.387 176.393 176.000 0.011 0.000 0.624 141 Q CA 1.685 57.503 55.803 0.025 0.000 1.417 141 Q CB -2.294 26.457 28.738 0.022 0.000 1.543 141 Q HN 0.715 nan 8.270 nan 0.000 0.809 142 K N 0.298 120.689 120.400 -0.017 0.000 2.471 142 K HA 0.837 5.156 4.320 -0.001 0.000 0.252 142 K C -0.816 175.728 176.600 -0.093 0.000 0.938 142 K CA -0.031 56.227 56.287 -0.048 0.000 0.796 142 K CB 1.925 34.387 32.500 -0.064 0.000 1.161 142 K HN 0.474 nan 8.250 nan 0.000 0.425 143 A N 1.247 123.987 122.820 -0.133 0.000 2.290 143 A HA 0.731 5.051 4.320 -0.001 0.000 0.310 143 A C 0.164 177.517 177.584 -0.385 0.000 1.202 143 A CA -0.175 51.687 52.037 -0.291 0.000 0.837 143 A CB 0.755 19.522 19.000 -0.388 0.000 1.139 143 A HN 0.946 nan 8.150 nan 0.000 0.509 144 T N 3.764 118.078 114.554 -0.400 0.000 2.815 144 T HA 0.560 4.909 4.350 -0.001 0.000 0.289 144 T C -0.531 173.919 174.700 -0.417 0.000 1.000 144 T CA -0.396 61.476 62.100 -0.380 0.000 0.958 144 T CB -0.260 68.461 68.868 -0.246 0.000 0.944 144 T HN 0.487 nan 8.240 nan 0.000 0.442 145 L N 4.608 125.540 121.223 -0.485 0.000 2.375 145 L HA 0.710 5.049 4.340 -0.001 0.000 0.271 145 L C -0.350 176.495 176.870 -0.041 0.000 1.107 145 L CA -0.982 53.669 54.840 -0.316 0.000 0.806 145 L CB 1.664 43.542 42.059 -0.303 0.000 1.146 145 L HN 0.357 nan 8.230 nan 0.000 0.447 146 V N 1.451 121.478 119.914 0.188 0.000 2.540 146 V HA 0.319 4.439 4.120 -0.001 0.000 0.302 146 V C -0.661 175.630 176.094 0.329 0.000 1.035 146 V CA -0.629 61.858 62.300 0.310 0.000 0.873 146 V CB 1.954 33.956 31.823 0.298 0.000 0.992 146 V HN 0.878 nan 8.190 nan 0.000 0.428 147 c N 6.923 125.724 118.600 0.335 0.000 2.345 147 c HA 0.842 5.411 4.570 -0.001 0.000 0.323 147 c C -0.843 173.280 174.090 0.055 0.000 1.276 147 c CA -0.510 55.824 56.329 0.007 0.000 1.543 147 c CB 0.505 42.800 42.510 -0.357 0.000 2.211 147 c HN 0.828 nan 8.230 nan 0.000 0.493 148 L N 6.340 127.565 121.223 0.003 0.000 2.376 148 L HA 0.830 5.169 4.340 -0.001 0.000 0.275 148 L C -0.213 176.698 176.870 0.068 0.000 0.987 148 L CA -0.139 54.760 54.840 0.099 0.000 0.828 148 L CB 1.414 43.607 42.059 0.224 0.000 1.249 148 L HN 0.863 nan 8.230 nan 0.000 0.409 149 A N 5.975 128.873 122.820 0.130 0.000 2.318 149 A HA 0.972 5.291 4.320 -0.001 0.000 0.324 149 A C -0.506 177.300 177.584 0.371 0.000 1.170 149 A CA -0.550 51.596 52.037 0.182 0.000 0.810 149 A CB 0.838 19.899 19.000 0.102 0.000 1.198 149 A HN 0.873 nan 8.150 nan 0.000 0.484 150 R N 0.478 121.172 120.500 0.324 0.000 2.762 150 R HA 0.745 5.085 4.340 -0.001 0.000 0.271 150 R C 0.558 176.939 176.300 0.135 0.000 1.038 150 R CA -0.374 55.845 56.100 0.198 0.000 0.906 150 R CB 0.420 30.774 30.300 0.090 0.000 1.259 150 R HN 2.015 nan 8.270 nan 0.000 0.457 151 G N -0.196 108.588 108.800 -0.028 0.000 2.168 151 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.263 151 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.263 151 G C -0.231 174.700 174.900 0.052 0.000 0.977 151 G CA 0.855 45.953 45.100 -0.002 0.000 0.659 151 G HN 0.655 nan 8.290 nan 0.000 0.533 152 F N -1.283 118.720 119.950 0.088 0.000 2.403 152 F HA 0.897 5.423 4.527 -0.001 0.000 0.326 152 F C -0.402 175.633 175.800 0.391 0.000 1.081 152 F CA -2.859 55.176 58.000 0.059 0.000 1.041 152 F CB 1.181 40.124 39.000 -0.094 0.000 1.234 152 F HN 0.193 nan 8.300 nan 0.000 0.503 153 F N 3.144 123.355 119.950 0.436 0.000 2.652 153 F HA 0.464 4.990 4.527 -0.001 0.000 0.320 153 F C -2.835 173.223 175.800 0.429 0.000 1.115 153 F CA -2.111 56.154 58.000 0.441 0.000 1.053 153 F CB 1.680 40.868 39.000 0.313 0.000 1.297 153 F HN 0.432 nan 8.300 nan 0.000 0.471 154 P HA 0.118 nan 4.420 nan 0.000 0.293 154 P C -0.616 176.638 177.300 -0.077 0.000 1.298 154 P CA 0.098 62.754 63.100 -0.740 0.000 0.757 154 P CB 0.634 31.809 31.700 -0.874 0.000 1.262 155 D N -1.473 118.747 120.400 -0.300 0.000 3.085 155 D HA -0.012 4.627 4.640 -0.001 0.000 0.243 155 D C -0.268 176.150 176.300 0.196 0.000 1.232 155 D CA -0.118 53.834 54.000 -0.081 0.000 0.913 155 D CB -1.608 38.710 40.800 -0.803 0.000 1.108 155 D HN 0.436 nan 8.370 nan 0.000 0.468 156 H N 0.226 119.262 119.070 -0.056 0.000 2.508 156 H HA 0.330 4.885 4.556 -0.001 0.000 0.224 156 H C 0.032 175.309 175.328 -0.085 0.000 1.723 156 H CA -0.859 55.126 56.048 -0.105 0.000 1.251 156 H CB 0.601 30.237 29.762 -0.209 0.000 1.627 156 H HN 0.184 nan 8.280 nan 0.000 0.543 157 V N -1.065 118.859 119.914 0.015 0.000 3.001 157 V HA 0.579 4.698 4.120 -0.001 0.000 0.314 157 V C -0.475 175.594 176.094 -0.042 0.000 1.099 157 V CA -1.091 61.137 62.300 -0.120 0.000 0.989 157 V CB 2.991 34.552 31.823 -0.437 0.000 1.040 157 V HN 0.370 nan 8.190 nan 0.000 0.434 158 E N 1.687 121.848 120.200 -0.065 0.000 2.292 158 E HA 0.662 5.011 4.350 -0.001 0.000 0.272 158 E C -1.538 175.036 176.600 -0.043 0.000 0.881 158 E CA -0.571 55.825 56.400 -0.007 0.000 0.754 158 E CB 2.894 32.627 29.700 0.056 0.000 1.201 158 E HN 0.820 nan 8.360 nan 0.000 0.425 159 L N 2.460 123.671 121.223 -0.021 0.000 2.356 159 L HA 0.624 4.963 4.340 -0.001 0.000 0.277 159 L C -1.215 175.636 176.870 -0.032 0.000 0.996 159 L CA -0.269 54.533 54.840 -0.063 0.000 0.822 159 L CB 1.237 43.259 42.059 -0.062 0.000 1.256 159 L HN 0.700 nan 8.230 nan 0.000 0.413 160 S N 2.045 117.719 115.700 -0.043 0.000 2.548 160 S HA 0.656 5.125 4.470 -0.001 0.000 0.286 160 S C -1.548 173.050 174.600 -0.003 0.000 1.098 160 S CA -0.737 57.474 58.200 0.018 0.000 0.930 160 S CB 1.276 64.579 63.200 0.172 0.000 1.070 160 S HN 0.576 nan 8.310 nan 0.000 0.480 161 W N 0.736 121.970 121.300 -0.110 0.000 2.551 161 W HA 0.699 5.358 4.660 -0.001 0.000 0.330 161 W C -1.453 174.959 176.519 -0.179 0.000 1.063 161 W CA -0.145 57.188 57.345 -0.020 0.000 1.222 161 W CB 1.351 30.766 29.460 -0.076 0.000 1.349 161 W HN 0.688 nan 8.180 nan 0.000 0.536 162 W N 3.465 124.857 121.300 0.154 0.000 2.781 162 W HA 0.550 5.209 4.660 -0.001 0.000 0.333 162 W C -0.887 175.655 176.519 0.037 0.000 1.047 162 W CA -1.326 56.049 57.345 0.050 0.000 1.236 162 W CB 0.982 30.412 29.460 -0.050 0.000 1.394 162 W HN 0.185 nan 8.180 nan 0.000 0.466 163 V N 0.925 120.967 119.914 0.213 0.000 2.495 163 V HA 0.514 4.633 4.120 -0.001 0.000 0.298 163 V C 0.383 176.530 176.094 0.089 0.000 1.031 163 V CA -1.087 61.280 62.300 0.111 0.000 0.871 163 V CB 1.625 33.546 31.823 0.163 0.000 0.988 163 V HN 0.798 nan 8.190 nan 0.000 0.432 164 N N 3.241 121.948 118.700 0.011 0.000 2.693 164 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 164 N C 1.225 176.803 175.510 0.113 0.000 1.119 164 N CA 1.680 54.773 53.050 0.072 0.000 0.717 164 N CB -1.255 37.295 38.487 0.106 0.000 1.071 164 N HN 1.997 nan 8.380 nan 0.000 0.555 165 G N -2.282 106.592 108.800 0.123 0.000 2.299 165 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.237 165 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.237 165 G C 0.185 175.300 174.900 0.358 0.000 1.027 165 G CA 1.311 46.520 45.100 0.183 0.000 0.619 165 G HN 0.963 nan 8.290 nan 0.000 0.513 166 K N 0.988 121.550 120.400 0.270 0.000 2.143 166 K HA 0.793 5.113 4.320 -0.001 0.000 0.272 166 K C 0.226 176.859 176.600 0.055 0.000 1.001 166 K CA 0.361 56.775 56.287 0.211 0.000 0.915 166 K CB 0.866 33.428 32.500 0.103 0.000 1.047 166 K HN 0.699 nan 8.250 nan 0.000 0.458 167 E N 0.363 120.346 120.200 -0.361 0.000 2.392 167 E HA 0.421 4.770 4.350 -0.001 0.000 0.259 167 E C -0.970 175.412 176.600 -0.364 0.000 1.108 167 E CA -0.357 55.489 56.400 -0.924 0.000 0.916 167 E CB 0.939 29.875 29.700 -1.274 0.000 0.989 167 E HN 0.335 nan 8.360 nan 0.000 0.432 168 V N 3.070 122.765 119.914 -0.364 0.000 2.760 168 V HA 0.196 4.315 4.120 -0.001 0.000 0.309 168 V C -0.828 175.129 176.094 -0.229 0.000 1.077 168 V CA -0.642 61.569 62.300 -0.148 0.000 0.910 168 V CB 1.699 33.463 31.823 -0.098 0.000 1.008 168 V HN 0.781 nan 8.190 nan 0.000 0.424 169 H N 1.223 120.215 119.070 -0.129 0.000 3.241 169 H HA 0.449 5.005 4.556 -0.001 0.000 0.260 169 H C 1.325 176.589 175.328 -0.106 0.000 1.084 169 H CA 0.676 56.663 56.048 -0.101 0.000 1.203 169 H CB 0.635 30.345 29.762 -0.088 0.000 1.524 169 H HN 0.760 nan 8.280 nan 0.000 0.521 170 S N 0.488 116.185 115.700 -0.005 0.000 2.474 170 S HA 0.481 4.950 4.470 -0.001 0.000 0.276 170 S C 1.515 176.038 174.600 -0.128 0.000 1.227 170 S CA 0.145 58.309 58.200 -0.060 0.000 1.050 170 S CB -0.231 nan 63.200 nan 0.000 0.939 170 S HN 0.588 nan 8.310 nan 0.000 0.490 171 G N 1.650 110.369 108.800 -0.135 0.000 2.258 171 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.233 171 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.233 171 G C 0.346 175.096 174.900 -0.250 0.000 1.006 171 G CA 0.037 45.023 45.100 -0.190 0.000 0.620 171 G HN 1.294 nan 8.290 nan 0.000 0.511 172 V N 1.593 121.356 119.914 -0.251 0.000 2.740 172 V HA 0.477 4.597 4.120 -0.001 0.000 0.303 172 V C 0.611 176.615 176.094 -0.150 0.000 1.054 172 V CA 1.140 63.264 62.300 -0.294 0.000 1.106 172 V CB 1.571 33.275 31.823 -0.198 0.000 0.957 172 V HN 0.550 nan 8.190 nan 0.000 0.486 173 S N 2.552 118.182 115.700 -0.117 0.000 2.293 173 S HA 0.258 4.727 4.470 -0.001 0.000 0.154 173 S C -0.055 174.570 174.600 0.042 0.000 1.602 173 S CA -0.582 57.596 58.200 -0.036 0.000 1.260 173 S CB 0.930 64.094 63.200 -0.059 0.000 1.270 173 S HN 0.810 nan 8.310 nan 0.000 0.416 174 T N 2.366 116.970 114.554 0.082 0.000 2.882 174 T HA 0.246 4.596 4.350 -0.001 0.000 0.287 174 T C 0.047 174.803 174.700 0.093 0.000 1.014 174 T CA -0.353 61.822 62.100 0.125 0.000 1.049 174 T CB 0.390 69.338 68.868 0.133 0.000 1.001 174 T HN 0.302 nan 8.240 nan 0.000 0.525 175 D N 2.948 123.412 120.400 0.107 0.000 2.382 175 D HA 0.150 4.789 4.640 -0.001 0.000 0.245 175 D C -0.798 175.555 176.300 0.088 0.000 1.120 175 D CA -1.456 52.600 54.000 0.095 0.000 0.890 175 D CB 0.701 41.570 40.800 0.115 0.000 1.201 175 D HN 0.251 nan 8.370 nan 0.000 0.433 176 P HA -0.184 nan 4.420 nan 0.000 0.215 176 P C -0.146 177.203 177.300 0.080 0.000 1.157 176 P CA 1.429 64.568 63.100 0.065 0.000 0.874 176 P CB 0.253 31.984 31.700 0.051 0.000 0.790 177 Q N -2.011 117.849 119.800 0.099 0.000 2.435 177 Q HA 0.655 4.994 4.340 -0.001 0.000 0.282 177 Q C -1.378 174.724 176.000 0.170 0.000 1.020 177 Q CA -1.142 54.734 55.803 0.122 0.000 0.820 177 Q CB 1.403 30.208 28.738 0.110 0.000 1.436 177 Q HN 0.005 nan 8.270 nan 0.000 0.395 178 A N 1.047 123.998 122.820 0.218 0.000 2.537 178 A HA 0.381 4.701 4.320 -0.001 0.000 0.260 178 A C -0.118 177.682 177.584 0.361 0.000 1.082 178 A CA 0.665 52.897 52.037 0.325 0.000 0.765 178 A CB -1.125 18.119 19.000 0.406 0.000 1.019 178 A HN 0.898 nan 8.150 nan 0.000 0.507 179 Y N 2.099 122.552 120.300 0.255 0.000 2.393 179 Y HA 0.455 5.004 4.550 -0.001 0.000 0.338 179 Y C 0.482 176.431 175.900 0.082 0.000 1.029 179 Y CA -0.393 57.803 58.100 0.161 0.000 1.239 179 Y CB 0.035 38.550 38.460 0.091 0.000 1.170 179 Y HN 0.911 nan 8.280 nan 0.000 0.515 180 K N 2.551 122.915 120.400 -0.060 0.000 2.401 180 K HA 0.173 4.492 4.320 -0.001 0.000 0.278 180 K C 0.725 177.177 176.600 -0.246 0.000 1.018 180 K CA 0.668 56.708 56.287 -0.413 0.000 0.981 180 K CB 0.481 32.665 32.500 -0.527 0.000 0.933 180 K HN 0.953 nan 8.250 nan 0.000 0.477 181 E N 1.402 121.441 120.200 -0.269 0.000 2.539 181 E HA 0.081 4.431 4.350 -0.001 0.000 0.215 181 E C -0.421 176.063 176.600 -0.193 0.000 0.965 181 E CA -0.393 55.901 56.400 -0.176 0.000 1.019 181 E CB 0.621 30.245 29.700 -0.127 0.000 1.059 181 E HN 0.476 nan 8.360 nan 0.000 0.496 190 Y N 1.711 121.798 120.300 -0.355 0.000 2.545 190 Y HA 0.803 5.352 4.550 -0.001 0.000 0.324 190 Y C 0.677 176.131 175.900 -0.743 0.000 1.220 190 Y CA -0.475 57.319 58.100 -0.512 0.000 1.290 190 Y CB 1.609 39.756 38.460 -0.522 0.000 1.355 190 Y HN 0.820 nan 8.280 nan 0.000 0.516 191 C N 2.650 121.841 119.300 -0.183 0.000 2.891 191 C HA 0.796 5.256 4.460 -0.001 0.000 0.342 191 C C -1.990 173.146 174.990 0.243 0.000 1.126 191 C CA -0.698 58.327 59.018 0.011 0.000 1.322 191 C CB 0.160 27.912 27.740 0.020 0.000 1.763 191 C HN 0.789 nan 8.230 nan 0.000 0.491 192 L N 5.064 126.505 121.223 0.365 0.000 2.434 192 L HA 0.941 5.280 4.340 -0.001 0.000 0.260 192 L C -0.218 176.785 176.870 0.221 0.000 0.983 192 L CA 0.420 55.444 54.840 0.306 0.000 0.820 192 L CB 2.422 44.700 42.059 0.364 0.000 1.361 192 L HN 1.059 nan 8.230 nan 0.000 0.410 193 S N 1.777 117.584 115.700 0.178 0.000 2.651 193 S HA 0.954 5.423 4.470 -0.001 0.000 0.279 193 S C -0.957 173.751 174.600 0.181 0.000 1.148 193 S CA -0.389 57.912 58.200 0.168 0.000 0.837 193 S CB 1.717 65.012 63.200 0.159 0.000 1.138 193 S HN 0.996 nan 8.310 nan 0.000 0.478 194 S N -0.204 115.640 115.700 0.241 0.000 2.543 194 S HA 0.706 5.175 4.470 -0.001 0.000 0.274 194 S C -1.931 172.909 174.600 0.399 0.000 1.149 194 S CA -0.779 57.620 58.200 0.331 0.000 0.866 194 S CB 1.147 64.642 63.200 0.492 0.000 1.111 194 S HN 0.829 nan 8.310 nan 0.000 0.457 195 R N 1.438 122.017 120.500 0.132 0.000 2.778 195 R HA 0.802 5.141 4.340 -0.001 0.000 0.277 195 R C -1.310 174.621 176.300 -0.615 0.000 0.977 195 R CA -0.728 55.295 56.100 -0.128 0.000 0.950 195 R CB 1.221 31.448 30.300 -0.122 0.000 1.165 195 R HN 0.457 nan 8.270 nan 0.000 0.474 196 L N 1.010 121.668 121.223 -0.941 0.000 2.406 196 L HA 0.523 4.862 4.340 -0.001 0.000 0.270 196 L C -0.971 175.514 176.870 -0.641 0.000 0.982 196 L CA -0.421 53.759 54.840 -1.100 0.000 0.843 196 L CB 1.362 42.305 42.059 -1.859 0.000 1.225 196 L HN 0.620 nan 8.230 nan 0.000 0.412 197 R N 4.628 124.863 120.500 -0.442 0.000 2.346 197 R HA 0.861 5.200 4.340 -0.001 0.000 0.311 197 R C -1.201 174.940 176.300 -0.266 0.000 0.983 197 R CA -0.445 55.463 56.100 -0.320 0.000 0.880 197 R CB 1.376 31.536 30.300 -0.233 0.000 1.100 197 R HN 0.603 nan 8.270 nan 0.000 0.453 198 V N 0.377 120.160 119.914 -0.219 0.000 3.182 198 V HA 0.622 4.741 4.120 -0.001 0.000 0.308 198 V C -0.474 175.599 176.094 -0.035 0.000 1.240 198 V CA -0.902 61.309 62.300 -0.147 0.000 1.063 198 V CB 1.755 33.521 31.823 -0.095 0.000 1.076 198 V HN 0.893 nan 8.190 nan 0.000 0.446 199 S N 0.994 116.724 115.700 0.050 0.000 2.565 199 S HA 0.598 5.068 4.470 -0.001 0.000 0.276 199 S C 1.361 176.065 174.600 0.174 0.000 1.326 199 S CA 0.103 58.363 58.200 0.099 0.000 1.045 199 S CB 1.123 64.395 63.200 0.121 0.000 0.918 199 S HN 2.084 nan 8.310 nan 0.000 0.505 200 A N 3.611 126.486 122.820 0.091 0.000 1.927 200 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 200 A C 2.258 179.876 177.584 0.056 0.000 1.185 200 A CA 2.432 54.487 52.037 0.030 0.000 0.639 200 A CB -2.057 16.942 19.000 -0.001 0.000 0.820 200 A HN 0.964 nan 8.150 nan 0.000 0.451 201 T N -1.169 113.475 114.554 0.150 0.000 2.759 201 T HA -0.179 4.170 4.350 -0.001 0.000 0.269 201 T C 1.615 176.454 174.700 0.233 0.000 1.042 201 T CA 1.604 63.817 62.100 0.188 0.000 1.140 201 T CB -0.397 68.571 68.868 0.166 0.000 0.864 201 T HN 0.491 nan 8.240 nan 0.000 0.455 202 F N 0.591 120.637 119.950 0.161 0.000 2.128 202 F HA 0.076 4.602 4.527 -0.001 0.000 0.295 202 F C 2.251 178.270 175.800 0.365 0.000 1.100 202 F CA 0.735 58.872 58.000 0.229 0.000 1.260 202 F CB -0.308 38.828 39.000 0.227 0.000 1.009 202 F HN 0.281 nan 8.300 nan 0.000 0.476 203 W N 0.333 121.857 121.300 0.373 0.000 2.392 203 W HA -0.210 4.449 4.660 -0.001 0.000 0.279 203 W C 1.397 178.046 176.519 0.217 0.000 1.225 203 W CA 1.373 58.884 57.345 0.277 0.000 1.233 203 W CB -0.445 29.005 29.460 -0.017 0.000 1.122 203 W HN 0.093 nan 8.180 nan 0.000 0.561 204 H N 0.334 119.408 119.070 0.007 0.000 2.548 204 H HA -0.007 4.549 4.556 -0.001 0.000 0.268 204 H C 0.138 175.383 175.328 -0.139 0.000 0.975 204 H CA 0.731 56.674 56.048 -0.175 0.000 1.195 204 H CB -0.530 29.203 29.762 -0.047 0.000 1.397 204 H HN 0.076 nan 8.280 nan 0.000 0.572 205 N N 2.181 120.888 118.700 0.011 0.000 2.405 205 N HA 0.012 4.751 4.740 -0.001 0.000 0.260 205 N C -1.955 173.520 175.510 -0.060 0.000 1.152 205 N CA -1.535 51.480 53.050 -0.059 0.000 0.948 205 N CB 1.192 39.589 38.487 -0.151 0.000 1.111 205 N HN -0.098 nan 8.380 nan 0.000 0.485 206 P HA -0.177 nan 4.420 nan 0.000 0.220 206 P C 1.197 178.520 177.300 0.038 0.000 1.144 206 P CA 1.538 64.624 63.100 -0.024 0.000 0.800 206 P CB 0.182 31.833 31.700 -0.083 0.000 0.772 207 R N -0.541 119.959 120.500 0.001 0.000 2.119 207 R HA -0.016 4.323 4.340 -0.001 0.000 0.222 207 R C 1.180 177.547 176.300 0.111 0.000 1.088 207 R CA 0.944 57.071 56.100 0.045 0.000 0.984 207 R CB -1.675 28.613 30.300 -0.020 0.000 0.884 207 R HN 0.293 nan 8.270 nan 0.000 0.447 208 N N 0.992 119.652 118.700 -0.066 0.000 2.492 208 N HA 0.036 4.775 4.740 -0.001 0.000 0.260 208 N C -1.132 174.258 175.510 -0.201 0.000 1.215 208 N CA 0.180 53.074 53.050 -0.261 0.000 0.923 208 N CB 0.563 38.648 38.487 -0.670 0.000 1.092 208 N HN 0.695 nan 8.380 nan 0.000 0.448 209 H N 1.684 120.430 119.070 -0.540 0.000 2.589 209 H HA 0.316 4.872 4.556 -0.001 0.000 0.335 209 H C -1.040 173.903 175.328 -0.641 0.000 1.019 209 H CA -0.706 54.923 56.048 -0.699 0.000 1.213 209 H CB 0.560 29.886 29.762 -0.726 0.000 1.472 209 H HN 0.290 nan 8.280 nan 0.000 0.508 210 F N 4.012 123.994 119.950 0.053 0.000 2.436 210 F HA 0.428 4.954 4.527 -0.001 0.000 0.340 210 F C 0.265 175.993 175.800 -0.121 0.000 1.113 210 F CA -0.740 57.314 58.000 0.091 0.000 1.022 210 F CB 1.467 40.661 39.000 0.323 0.000 1.128 210 F HN 0.418 nan 8.300 nan 0.000 0.466 211 R N 2.540 123.085 120.500 0.075 0.000 2.533 211 R HA 0.597 4.936 4.340 -0.001 0.000 0.288 211 R C -1.981 174.278 176.300 -0.068 0.000 1.039 211 R CA -0.517 55.529 56.100 -0.091 0.000 0.909 211 R CB 1.555 31.681 30.300 -0.290 0.000 1.195 211 R HN 0.859 nan 8.270 nan 0.000 0.438 212 c N 4.614 123.043 118.600 -0.284 0.000 2.239 212 c HA 0.394 4.964 4.570 -0.001 0.000 0.325 212 c C -0.382 173.504 174.090 -0.340 0.000 1.231 212 c CA -0.359 55.625 56.329 -0.575 0.000 1.652 212 c CB 0.625 42.652 42.510 -0.805 0.000 2.284 212 c HN 0.881 nan 8.230 nan 0.000 0.499 213 Q N 4.014 123.683 119.800 -0.218 0.000 2.278 213 Q HA 0.674 5.013 4.340 -0.001 0.000 0.257 213 Q C -1.035 174.875 176.000 -0.150 0.000 0.928 213 Q CA -0.031 55.673 55.803 -0.165 0.000 0.932 213 Q CB 1.304 29.987 28.738 -0.091 0.000 1.221 213 Q HN 0.698 nan 8.270 nan 0.000 0.434 214 V N 4.447 124.263 119.914 -0.163 0.000 2.588 214 V HA 0.454 4.573 4.120 -0.001 0.000 0.304 214 V C -0.754 175.251 176.094 -0.147 0.000 1.042 214 V CA -0.832 61.375 62.300 -0.155 0.000 0.877 214 V CB 1.860 33.578 31.823 -0.175 0.000 0.996 214 V HN 0.773 nan 8.190 nan 0.000 0.425 215 Q N 3.193 122.898 119.800 -0.158 0.000 2.333 215 Q HA 0.609 4.948 4.340 -0.001 0.000 0.267 215 Q C -1.968 173.853 176.000 -0.298 0.000 1.012 215 Q CA -0.634 55.036 55.803 -0.222 0.000 0.824 215 Q CB 2.215 30.810 28.738 -0.239 0.000 1.290 215 Q HN 0.703 nan 8.270 nan 0.000 0.449 216 F N 4.340 124.018 119.950 -0.452 0.000 2.477 216 F HA 0.379 4.905 4.527 -0.001 0.000 0.335 216 F C -1.036 174.519 175.800 -0.409 0.000 1.130 216 F CA -0.668 57.083 58.000 -0.414 0.000 0.948 216 F CB 0.971 39.799 39.000 -0.287 0.000 1.154 216 F HN 0.556 nan 8.300 nan 0.000 0.439 217 H N 5.136 123.803 119.070 -0.672 0.000 2.723 217 H HA 0.429 4.985 4.556 -0.001 0.000 0.294 217 H C 0.389 175.192 175.328 -0.876 0.000 1.079 217 H CA -0.003 55.733 56.048 -0.520 0.000 1.411 217 H CB 0.951 30.556 29.762 -0.262 0.000 1.439 217 H HN 0.891 nan 8.280 nan 0.000 0.474 218 G N 1.956 110.504 108.800 -0.421 0.000 3.016 218 G HA2 0.383 4.343 3.960 -0.001 0.000 0.270 218 G HA3 0.383 4.343 3.960 -0.001 0.000 0.270 218 G C -0.351 174.484 174.900 -0.109 0.000 1.352 218 G CA -0.879 44.061 45.100 -0.266 0.000 1.060 218 G HN 0.336 nan 8.290 nan 0.000 0.538 219 L N 0.642 121.832 121.223 -0.056 0.000 2.536 219 L HA 0.224 4.563 4.340 -0.001 0.000 0.294 219 L C 1.414 178.272 176.870 -0.020 0.000 1.257 219 L CA 0.272 55.100 54.840 -0.021 0.000 0.850 219 L CB 0.526 42.593 42.059 0.013 0.000 1.105 219 L HN 0.694 nan 8.230 nan 0.000 0.517 220 S N 0.426 116.126 115.700 0.000 0.000 2.766 220 S HA 0.694 5.164 4.470 -0.001 0.000 0.307 220 S C 1.049 175.657 174.600 0.014 0.000 1.121 220 S CA -0.081 58.120 58.200 0.001 0.000 0.980 220 S CB 1.138 64.337 63.200 -0.000 0.000 1.159 220 S HN 0.602 nan 8.310 nan 0.000 0.546 221 E N 0.036 120.242 120.200 0.011 0.000 2.058 221 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 221 E C 2.301 178.917 176.600 0.025 0.000 0.997 221 E CA 2.276 58.686 56.400 0.018 0.000 0.801 221 E CB -2.139 nan 29.700 nan 0.000 0.746 221 E HN 1.007 nan 8.360 nan 0.000 0.450 222 E N 1.601 121.811 120.200 0.017 0.000 2.171 222 E HA -0.131 4.218 4.350 -0.001 0.000 0.197 222 E C 1.068 177.684 176.600 0.028 0.000 0.997 222 E CA 1.059 57.468 56.400 0.016 0.000 0.810 222 E CB -0.627 29.076 29.700 0.005 0.000 0.738 222 E HN 0.678 nan 8.360 nan 0.000 0.467 223 D N 0.568 120.992 120.400 0.040 0.000 2.390 223 D HA 0.421 5.060 4.640 -0.001 0.000 0.249 223 D C -0.026 176.334 176.300 0.099 0.000 1.144 223 D CA 0.622 54.662 54.000 0.067 0.000 0.880 223 D CB 1.279 42.127 40.800 0.079 0.000 1.182 223 D HN 0.420 nan 8.370 nan 0.000 0.451 224 K N 3.426 123.885 120.400 0.098 0.000 2.234 224 K HA 0.173 4.493 4.320 -0.001 0.000 0.277 224 K C -0.743 175.958 176.600 0.168 0.000 1.038 224 K CA -0.882 55.470 56.287 0.107 0.000 0.888 224 K CB 1.342 nan 32.500 nan 0.000 1.091 224 K HN 0.550 nan 8.250 nan 0.000 0.467 225 W N 4.945 126.247 121.300 0.003 0.000 2.573 225 W HA 0.472 5.131 4.660 -0.001 0.000 0.326 225 W C -2.474 174.048 176.519 0.005 0.000 1.049 225 W CA -2.567 54.782 57.345 0.007 0.000 1.220 225 W CB 1.553 31.021 29.460 0.012 0.000 1.373 225 W HN 0.483 nan 8.180 nan 0.000 0.507 226 P HA 0.107 nan 4.420 nan 0.000 0.260 226 P C 0.027 177.246 177.300 -0.136 0.000 1.207 226 P CA 0.674 63.544 63.100 -0.384 0.000 0.780 226 P CB -0.023 31.351 31.700 -0.544 0.000 0.789 227 E N 1.920 122.136 120.200 0.026 0.000 2.467 227 E HA 0.349 4.699 4.350 -0.001 0.000 0.264 227 E C 1.367 178.023 176.600 0.093 0.000 1.020 227 E CA 0.343 56.807 56.400 0.108 0.000 0.945 227 E CB -0.158 nan 29.700 nan 0.000 0.942 227 E HN 0.811 nan 8.360 nan 0.000 0.449 228 G N 0.586 109.463 108.800 0.127 0.000 2.792 228 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.201 228 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.201 228 G C 0.900 175.888 174.900 0.146 0.000 1.322 228 G CA 0.315 45.476 45.100 0.102 0.000 0.910 228 G HN 1.297 nan 8.290 nan 0.000 0.535 229 S N 2.971 118.819 115.700 0.247 0.000 2.610 229 S HA 0.613 5.082 4.470 -0.001 0.000 0.273 229 S C -2.531 172.248 174.600 0.298 0.000 1.274 229 S CA -0.622 57.763 58.200 0.308 0.000 1.023 229 S CB 1.616 65.091 63.200 0.459 0.000 0.962 229 S HN 0.344 nan 8.310 nan 0.000 0.523 230 P HA 0.194 nan 4.420 nan 0.000 0.276 230 P C -0.678 176.386 177.300 -0.393 0.000 1.253 230 P CA -0.382 62.675 63.100 -0.071 0.000 0.766 230 P CB 0.271 31.934 31.700 -0.062 0.000 0.845 231 K N 6.196 126.266 120.400 -0.550 0.000 2.419 231 K HA 0.044 4.363 4.320 -0.001 0.000 0.282 231 K C -1.650 174.547 176.600 -0.672 0.000 1.056 231 K CA -1.260 54.421 56.287 -1.010 0.000 1.035 231 K CB -0.039 32.176 32.500 -0.475 0.000 0.921 231 K HN 0.338 nan 8.250 nan 0.000 0.472 232 P HA -0.058 nan 4.420 nan 0.000 0.238 232 P C -0.014 177.202 177.300 -0.140 0.000 1.729 232 P CA 0.000 62.884 63.100 -0.360 0.000 1.055 232 P CB 0.131 31.636 31.700 -0.325 0.000 1.980 233 V N 2.591 122.429 119.914 -0.126 0.000 3.385 233 V HA 0.144 4.263 4.120 -0.001 0.000 0.301 233 V C 0.803 176.917 176.094 0.034 0.000 1.082 233 V CA -0.009 62.260 62.300 -0.052 0.000 1.085 233 V CB 0.802 32.586 31.823 -0.066 0.000 1.152 233 V HN 0.285 nan 8.190 nan 0.000 0.465 234 T N 3.915 118.472 114.554 0.005 0.000 2.946 234 T HA 0.128 4.477 4.350 -0.001 0.000 0.312 234 T C -0.337 174.382 174.700 0.032 0.000 1.066 234 T CA 0.245 62.347 62.100 0.004 0.000 1.138 234 T CB 0.025 68.869 68.868 -0.040 0.000 1.014 234 T HN 0.688 nan 8.240 nan 0.000 0.544 235 Q N 2.131 121.970 119.800 0.066 0.000 2.394 235 Q HA 0.418 4.757 4.340 -0.001 0.000 0.273 235 Q C -0.937 175.030 176.000 -0.056 0.000 1.089 235 Q CA -0.856 54.953 55.803 0.009 0.000 0.812 235 Q CB 1.967 30.715 28.738 0.018 0.000 1.353 235 Q HN 0.553 nan 8.270 nan 0.000 0.438 236 N N 1.393 120.047 118.700 -0.077 0.000 2.762 236 N HA 0.402 5.141 4.740 -0.001 0.000 0.252 236 N C -0.900 174.544 175.510 -0.110 0.000 1.269 236 N CA -0.090 52.897 53.050 -0.105 0.000 0.799 236 N CB 1.032 39.456 38.487 -0.103 0.000 1.173 236 N HN 0.368 nan 8.380 nan 0.000 0.516 237 I N 0.686 121.186 120.570 -0.116 0.000 2.488 237 I HA 0.517 4.687 4.170 -0.001 0.000 0.299 237 I C 0.116 176.147 176.117 -0.143 0.000 0.984 237 I CA -0.666 60.564 61.300 -0.117 0.000 1.250 237 I CB 1.413 39.347 38.000 -0.110 0.000 1.389 237 I HN 0.334 nan 8.210 nan 0.000 0.488 238 S N 3.692 119.309 115.700 -0.139 0.000 2.572 238 S HA 0.802 5.271 4.470 -0.001 0.000 0.274 238 S C -0.849 173.667 174.600 -0.139 0.000 1.150 238 S CA -0.845 57.256 58.200 -0.165 0.000 0.944 238 S CB 1.853 64.939 63.200 -0.189 0.000 1.071 238 S HN 0.758 nan 8.310 nan 0.000 0.479 239 A N 2.657 125.379 122.820 -0.163 0.000 2.271 239 A HA 0.763 5.082 4.320 -0.001 0.000 0.317 239 A C -0.155 177.370 177.584 -0.097 0.000 1.245 239 A CA -0.588 51.372 52.037 -0.128 0.000 0.857 239 A CB 0.346 19.242 19.000 -0.174 0.000 1.175 239 A HN 0.864 nan 8.150 nan 0.000 0.512 240 E N 0.532 120.717 120.200 -0.026 0.000 2.316 240 E HA 0.851 5.200 4.350 -0.001 0.000 0.258 240 E C -0.464 176.207 176.600 0.118 0.000 0.952 240 E CA -0.664 55.751 56.400 0.025 0.000 0.818 240 E CB 2.236 31.972 29.700 0.059 0.000 1.260 240 E HN 1.034 nan 8.360 nan 0.000 0.416 241 A N 0.550 123.477 122.820 0.179 0.000 2.590 241 A HA 0.466 4.785 4.320 -0.001 0.000 0.296 241 A C -2.171 175.585 177.584 0.287 0.000 1.050 241 A CA -0.907 51.296 52.037 0.275 0.000 0.697 241 A CB 0.396 19.647 19.000 0.418 0.000 1.277 241 A HN 0.523 nan 8.150 nan 0.000 0.411 242 W N 0.975 122.471 121.300 0.326 0.000 2.436 242 W HA 0.560 5.219 4.660 -0.001 0.000 0.347 242 W C 1.044 177.635 176.519 0.120 0.000 1.136 242 W CA 0.430 57.894 57.345 0.200 0.000 1.286 242 W CB 1.208 30.679 29.460 0.019 0.000 1.253 242 W HN 1.119 nan 8.180 nan 0.000 0.617 243 G N 1.887 110.869 108.800 0.304 0.000 2.414 243 G HA2 0.272 4.232 3.960 -0.001 0.000 0.236 243 G HA3 0.272 4.232 3.960 -0.001 0.000 0.236 243 G C 0.219 174.941 174.900 -0.297 0.000 1.293 243 G CA -0.148 44.898 45.100 -0.090 0.000 0.869 243 G HN 0.722 nan 8.290 nan 0.000 0.556 250 L N 0.000 121.259 121.223 0.061 0.000 2.949 250 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 250 L CA 0.000 54.892 54.840 0.086 0.000 0.813 250 L CB 0.000 42.134 42.059 0.125 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502