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 1dd6_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPDLKIEKLD EGVYVHTSFE EVNGWGVVPK HGLVVLVNAE AYLIDTPFTA DATA SEQUENCE KDTEKLVTWF VERGYKIKGS ISSHFHSDST GGIEWLNSRS IPTYASELTN DATA SEQUENCE ELLKKDGKVQ ATNSFSGVNY WLVKNKIEVF YPGPGHTPDN VVVWLPERKI DATA SEQUENCE LFGGCFIKPY GLGNLGDANI EAWPKSAKLL KSKYGKAKLV VPSHSEVGDA DATA SEQUENCE SLLKLTLEQA VKGLNES 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.827 176.870 -0.071 0.000 1.165 4 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 4 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 5 P HA 0.145 nan 4.420 nan 0.000 0.266 5 P C -1.149 176.068 177.300 -0.138 0.000 1.193 5 P CA 0.144 63.048 63.100 -0.327 0.000 0.770 5 P CB 0.106 31.352 31.700 -0.758 0.000 0.836 6 D N 1.107 121.477 120.400 -0.050 0.000 2.372 6 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 6 D C 0.591 177.004 176.300 0.187 0.000 1.121 6 D CA -0.295 53.746 54.000 0.068 0.000 0.898 6 D CB 0.591 41.416 40.800 0.041 0.000 1.202 6 D HN 0.235 nan 8.370 nan 0.000 0.428 7 L N 1.692 123.030 121.223 0.191 0.000 2.543 7 L HA -0.047 4.293 4.340 -0.000 0.000 0.285 7 L C 0.323 177.281 176.870 0.146 0.000 1.236 7 L CA 0.658 55.615 54.840 0.195 0.000 0.871 7 L CB 0.027 42.142 42.059 0.094 0.000 1.121 7 L HN 0.422 nan 8.230 nan 0.000 0.501 8 K N 3.784 124.277 120.400 0.155 0.000 2.422 8 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 8 K C -1.508 175.087 176.600 -0.009 0.000 0.933 8 K CA -0.850 55.481 56.287 0.073 0.000 0.798 8 K CB 1.855 34.448 32.500 0.155 0.000 1.238 8 K HN 0.361 nan 8.250 nan 0.000 0.428 9 I N 1.942 122.419 120.570 -0.154 0.000 2.410 9 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 9 I C -1.088 174.971 176.117 -0.098 0.000 1.009 9 I CA -0.250 60.912 61.300 -0.230 0.000 1.111 9 I CB 1.854 39.339 38.000 -0.858 0.000 1.262 9 I HN 0.686 nan 8.210 nan 0.000 0.443 10 E N 4.637 124.859 120.200 0.037 0.000 2.256 10 E HA 0.342 4.692 4.350 -0.000 0.000 0.268 10 E C -0.878 175.715 176.600 -0.012 0.000 0.877 10 E CA -1.143 55.282 56.400 0.042 0.000 0.757 10 E CB 2.260 31.967 29.700 0.012 0.000 1.183 10 E HN 0.327 nan 8.360 nan 0.000 0.418 11 K N 3.118 123.439 120.400 -0.132 0.000 2.416 11 K HA 0.014 4.334 4.320 -0.000 0.000 0.283 11 K C 0.303 176.715 176.600 -0.314 0.000 1.037 11 K CA -0.011 55.940 56.287 -0.560 0.000 0.995 11 K CB 0.520 32.742 32.500 -0.464 0.000 0.938 11 K HN 0.428 nan 8.250 nan 0.000 0.475 12 L N 3.656 124.684 121.223 -0.325 0.000 2.286 12 L HA 0.278 4.618 4.340 -0.000 0.000 0.203 12 L C 0.115 176.886 176.870 -0.166 0.000 1.068 12 L CA 1.407 56.136 54.840 -0.185 0.000 0.811 12 L CB 0.133 42.107 42.059 -0.141 0.000 0.989 12 L HN 0.831 nan 8.230 nan 0.000 0.467 13 D N -2.053 118.228 120.400 -0.200 0.000 2.825 13 D HA 0.180 4.820 4.640 -0.000 0.000 0.327 13 D C -1.108 175.099 176.300 -0.154 0.000 1.277 13 D CA -0.494 53.423 54.000 -0.140 0.000 0.950 13 D CB 1.006 41.740 40.800 -0.109 0.000 1.438 13 D HN -0.163 nan 8.370 nan 0.000 0.526 14 E N -0.122 120.026 120.200 -0.086 0.000 2.324 14 E HA 0.422 4.772 4.350 -0.000 0.000 0.271 14 E C 0.771 177.365 176.600 -0.011 0.000 1.028 14 E CA 0.679 57.055 56.400 -0.040 0.000 0.890 14 E CB 0.582 30.278 29.700 -0.008 0.000 1.004 14 E HN 0.700 nan 8.360 nan 0.000 0.431 15 G N 2.161 111.000 108.800 0.065 0.000 2.187 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 15 G C 0.066 175.049 174.900 0.139 0.000 1.000 15 G CA 0.509 45.699 45.100 0.150 0.000 0.718 15 G HN 0.345 nan 8.290 nan 0.000 0.519 16 V N 0.202 120.131 119.914 0.026 0.000 2.447 16 V HA 0.614 4.734 4.120 -0.000 0.000 0.292 16 V C -0.656 175.373 176.094 -0.107 0.000 1.021 16 V CA -1.193 61.112 62.300 0.007 0.000 0.850 16 V CB 1.221 32.999 31.823 -0.074 0.000 1.005 16 V HN 0.237 nan 8.190 nan 0.000 0.426 17 Y N 2.696 123.005 120.300 0.014 0.000 2.487 17 Y HA 0.720 5.270 4.550 -0.000 0.000 0.337 17 Y C 0.110 176.005 175.900 -0.007 0.000 1.076 17 Y CA -1.096 57.030 58.100 0.044 0.000 1.115 17 Y CB 2.177 40.753 38.460 0.193 0.000 1.235 17 Y HN 0.355 nan 8.280 nan 0.000 0.468 18 V N 2.390 122.362 119.914 0.096 0.000 2.398 18 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 18 V C -0.857 175.270 176.094 0.055 0.000 1.026 18 V CA -0.911 61.387 62.300 -0.003 0.000 0.868 18 V CB 0.754 32.536 31.823 -0.067 0.000 0.982 18 V HN 0.851 nan 8.190 nan 0.000 0.443 19 H N 0.991 120.073 119.070 0.020 0.000 2.459 19 H HA 0.788 5.344 4.556 -0.000 0.000 0.332 19 H C -0.561 174.774 175.328 0.012 0.000 1.094 19 H CA -0.634 55.415 56.048 0.001 0.000 1.224 19 H CB 1.352 31.104 29.762 -0.018 0.000 1.449 19 H HN 0.466 nan 8.280 nan 0.000 0.484 20 T N 3.394 117.989 114.554 0.069 0.000 2.812 20 T HA 0.477 4.827 4.350 -0.000 0.000 0.282 20 T C -0.421 174.132 174.700 -0.245 0.000 0.990 20 T CA -0.895 61.129 62.100 -0.127 0.000 0.960 20 T CB 0.985 69.791 68.868 -0.103 0.000 0.948 20 T HN 0.855 nan 8.240 nan 0.000 0.438 21 S N 2.043 117.525 115.700 -0.363 0.000 2.638 21 S HA 0.908 5.378 4.470 -0.000 0.000 0.302 21 S C -1.155 173.127 174.600 -0.531 0.000 1.096 21 S CA -0.862 57.223 58.200 -0.191 0.000 0.953 21 S CB 1.085 64.319 63.200 0.057 0.000 1.107 21 S HN 0.425 nan 8.310 nan 0.000 0.503 22 F N -0.195 119.767 119.950 0.021 0.000 2.593 22 F HA 0.750 5.277 4.527 -0.000 0.000 0.320 22 F C 0.356 176.105 175.800 -0.085 0.000 1.060 22 F CA -0.677 57.305 58.000 -0.029 0.000 0.940 22 F CB 1.818 40.808 39.000 -0.016 0.000 1.268 22 F HN 0.493 nan 8.300 nan 0.000 0.475 23 E N 0.442 120.666 120.200 0.040 0.000 2.366 23 E HA 0.212 4.562 4.350 -0.000 0.000 0.278 23 E C -1.631 174.935 176.600 -0.056 0.000 0.923 23 E CA -0.849 55.479 56.400 -0.120 0.000 0.761 23 E CB 2.583 32.023 29.700 -0.434 0.000 1.231 23 E HN 0.539 nan 8.360 nan 0.000 0.443 24 E N 1.715 121.882 120.200 -0.054 0.000 2.044 24 E HA 0.281 4.631 4.350 -0.000 0.000 0.282 24 E C -0.811 175.773 176.600 -0.026 0.000 1.031 24 E CA -0.666 55.726 56.400 -0.014 0.000 0.824 24 E CB 0.465 30.165 29.700 0.000 0.000 1.076 24 E HN 0.292 nan 8.360 nan 0.000 0.395 25 V N 3.100 123.015 119.914 0.001 0.000 2.407 25 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 25 V C 0.424 176.583 176.094 0.109 0.000 1.037 25 V CA -1.143 61.171 62.300 0.023 0.000 0.900 25 V CB 1.454 33.269 31.823 -0.013 0.000 0.983 25 V HN 0.702 nan 8.190 nan 0.000 0.459 26 N N 3.635 122.384 118.700 0.082 0.000 2.276 26 N HA 0.023 4.763 4.740 -0.000 0.000 0.279 26 N C 1.355 176.928 175.510 0.105 0.000 1.379 26 N CA 1.959 55.054 53.050 0.074 0.000 0.886 26 N CB 0.375 38.896 38.487 0.056 0.000 1.199 26 N HN 1.545 nan 8.380 nan 0.000 0.493 27 G N 3.248 112.061 108.800 0.022 0.000 2.254 27 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 27 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 27 G C 0.341 175.080 174.900 -0.269 0.000 1.003 27 G CA 0.165 45.181 45.100 -0.139 0.000 0.622 27 G HN 0.612 nan 8.290 nan 0.000 0.507 28 W N 1.636 122.918 121.300 -0.030 0.000 2.991 28 W HA 0.539 5.199 4.660 -0.000 0.000 0.391 28 W C 1.537 178.042 176.519 -0.024 0.000 1.054 28 W CA 0.501 57.829 57.345 -0.029 0.000 1.856 28 W CB 0.296 29.731 29.460 -0.041 0.000 1.132 28 W HN 1.151 nan 8.180 nan 0.000 0.601 29 G N 0.785 109.667 108.800 0.137 0.000 2.569 29 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.259 29 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.259 29 G C -0.444 174.512 174.900 0.094 0.000 1.263 29 G CA -0.224 44.928 45.100 0.087 0.000 0.928 29 G HN -0.015 nan 8.290 nan 0.000 0.572 30 V N 0.876 120.838 119.914 0.080 0.000 2.405 30 V HA 0.417 4.537 4.120 -0.000 0.000 0.264 30 V C 0.825 177.003 176.094 0.140 0.000 1.048 30 V CA -0.206 62.152 62.300 0.097 0.000 0.966 30 V CB 0.806 32.673 31.823 0.074 0.000 1.015 30 V HN 0.737 nan 8.190 nan 0.000 0.477 31 V N 8.902 128.871 119.914 0.091 0.000 2.427 31 V HA 0.437 4.556 4.120 -0.000 0.000 0.286 31 V C -1.810 174.291 176.094 0.012 0.000 1.034 31 V CA -1.527 60.789 62.300 0.026 0.000 0.893 31 V CB 1.986 33.727 31.823 -0.137 0.000 0.982 31 V HN 0.722 nan 8.190 nan 0.000 0.452 32 P HA 0.439 nan 4.420 nan 0.000 0.281 32 P C -1.410 175.692 177.300 -0.330 0.000 1.264 32 P CA -0.859 61.992 63.100 -0.415 0.000 0.824 32 P CB 1.720 33.159 31.700 -0.435 0.000 1.092 33 K N 1.458 121.556 120.400 -0.504 0.000 2.545 33 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 33 K C -0.810 175.524 176.600 -0.445 0.000 0.948 33 K CA -0.447 55.629 56.287 -0.352 0.000 0.827 33 K CB 0.299 32.756 32.500 -0.071 0.000 1.128 33 K HN 0.423 nan 8.250 nan 0.000 0.429 34 H N 1.693 120.667 119.070 -0.160 0.000 2.467 34 H HA 0.668 5.224 4.556 -0.000 0.000 0.331 34 H C 0.275 175.496 175.328 -0.178 0.000 1.120 34 H CA -0.505 55.440 56.048 -0.172 0.000 1.270 34 H CB 1.888 31.610 29.762 -0.067 0.000 1.466 34 H HN 0.804 nan 8.280 nan 0.000 0.504 35 G N 0.895 109.369 108.800 -0.544 0.000 2.725 35 G HA2 0.570 4.530 3.960 -0.000 0.000 0.288 35 G HA3 0.570 4.530 3.960 -0.000 0.000 0.288 35 G C -1.277 173.053 174.900 -0.949 0.000 1.399 35 G CA -0.740 43.770 45.100 -0.984 0.000 0.859 35 G HN 0.431 nan 8.290 nan 0.000 0.479 36 L N -0.745 120.092 121.223 -0.644 0.000 2.301 36 L HA 0.781 5.120 4.340 -0.000 0.000 0.264 36 L C -0.751 176.116 176.870 -0.005 0.000 1.016 36 L CA -1.268 53.429 54.840 -0.239 0.000 0.821 36 L CB 2.414 44.315 42.059 -0.264 0.000 1.346 36 L HN 0.249 nan 8.230 nan 0.000 0.429 37 V N 1.775 121.689 119.914 0.001 0.000 2.482 37 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 37 V C -0.463 175.580 176.094 -0.085 0.000 1.026 37 V CA -0.560 61.638 62.300 -0.170 0.000 0.856 37 V CB 2.208 33.676 31.823 -0.591 0.000 1.001 37 V HN 0.394 nan 8.190 nan 0.000 0.424 38 V N 6.315 126.188 119.914 -0.068 0.000 2.398 38 V HA 0.501 4.620 4.120 -0.000 0.000 0.286 38 V C -0.101 176.020 176.094 0.045 0.000 1.026 38 V CA -0.591 61.709 62.300 -0.001 0.000 0.868 38 V CB 1.743 33.547 31.823 -0.031 0.000 0.982 38 V HN 0.620 nan 8.190 nan 0.000 0.443 39 L N 5.782 127.048 121.223 0.071 0.000 2.289 39 L HA 0.722 5.062 4.340 -0.000 0.000 0.285 39 L C -0.388 176.578 176.870 0.159 0.000 1.049 39 L CA -0.746 54.166 54.840 0.120 0.000 0.804 39 L CB 1.618 43.736 42.059 0.098 0.000 1.195 39 L HN 0.598 nan 8.230 nan 0.000 0.428 40 V N 0.508 120.552 119.914 0.217 0.000 2.524 40 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 40 V C -0.420 175.789 176.094 0.192 0.000 1.035 40 V CA -1.103 61.300 62.300 0.172 0.000 0.867 40 V CB 1.147 33.055 31.823 0.142 0.000 1.004 40 V HN 0.978 nan 8.190 nan 0.000 0.426 41 N N 3.635 122.427 118.700 0.155 0.000 2.676 41 N HA -0.084 4.656 4.740 -0.000 0.000 0.290 41 N C 0.842 176.422 175.510 0.118 0.000 1.109 41 N CA 1.589 54.712 53.050 0.122 0.000 0.779 41 N CB -1.322 37.213 38.487 0.080 0.000 0.947 41 N HN 2.660 nan 8.380 nan 0.000 0.566 42 A N -1.539 121.362 122.820 0.136 0.000 3.420 42 A HA -0.353 3.966 4.320 -0.000 0.000 0.269 42 A C 0.302 177.958 177.584 0.121 0.000 1.122 42 A CA 1.818 53.844 52.037 -0.018 0.000 1.023 42 A CB -1.905 17.032 19.000 -0.105 0.000 1.099 42 A HN 0.875 nan 8.150 nan 0.000 0.860 43 E N -1.298 119.043 120.200 0.234 0.000 2.281 43 E HA 0.782 5.132 4.350 -0.000 0.000 0.257 43 E C -0.173 176.561 176.600 0.223 0.000 0.971 43 E CA -0.286 56.218 56.400 0.173 0.000 0.839 43 E CB 1.814 31.585 29.700 0.118 0.000 1.238 43 E HN 1.189 nan 8.360 nan 0.000 0.412 44 A N 1.178 124.016 122.820 0.029 0.000 2.488 44 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 44 A C -1.965 175.495 177.584 -0.207 0.000 1.044 44 A CA -0.572 51.444 52.037 -0.035 0.000 0.693 44 A CB 0.705 19.622 19.000 -0.139 0.000 1.272 44 A HN 0.499 nan 8.150 nan 0.000 0.402 45 Y N 1.515 121.747 120.300 -0.114 0.000 2.364 45 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 45 Y C 0.155 175.971 175.900 -0.139 0.000 0.975 45 Y CA -0.714 57.331 58.100 -0.092 0.000 1.089 45 Y CB 1.738 40.149 38.460 -0.082 0.000 1.192 45 Y HN 0.572 nan 8.280 nan 0.000 0.454 46 L N 4.812 126.039 121.223 0.007 0.000 2.326 46 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 46 L C -0.549 176.335 176.870 0.023 0.000 1.092 46 L CA -0.556 54.263 54.840 -0.036 0.000 0.810 46 L CB 0.676 42.708 42.059 -0.044 0.000 1.153 46 L HN 0.475 nan 8.230 nan 0.000 0.439 47 I N 2.807 123.365 120.570 -0.021 0.000 2.388 47 I HA 0.330 4.500 4.170 -0.000 0.000 0.281 47 I C -0.691 175.335 176.117 -0.153 0.000 1.046 47 I CA -0.090 61.129 61.300 -0.136 0.000 1.187 47 I CB 0.165 37.957 38.000 -0.347 0.000 1.351 47 I HN 0.613 nan 8.210 nan 0.000 0.472 48 D N 2.188 122.598 120.400 0.018 0.000 10.699 48 D HA -0.127 4.513 4.640 -0.000 0.000 0.332 48 D C 0.138 176.547 176.300 0.182 0.000 3.140 48 D CA 0.790 54.858 54.000 0.114 0.000 2.729 48 D CB 0.348 41.194 40.800 0.076 0.000 1.225 48 D HN 0.706 nan 8.370 nan 0.000 0.945 49 T N -0.805 113.842 114.554 0.155 0.000 2.928 49 T HA 0.778 5.128 4.350 -0.000 0.000 0.284 49 T C -2.508 172.285 174.700 0.155 0.000 1.008 49 T CA -1.663 60.492 62.100 0.092 0.000 1.057 49 T CB 2.016 70.925 68.868 0.068 0.000 1.018 49 T HN 0.014 nan 8.240 nan 0.000 0.493 50 P HA 0.123 nan 4.420 nan 0.000 0.273 50 P C 0.315 177.708 177.300 0.156 0.000 1.258 50 P CA -0.489 62.702 63.100 0.152 0.000 0.802 50 P CB 0.246 31.976 31.700 0.050 0.000 1.040 51 F N -0.343 119.633 119.950 0.043 0.000 2.163 51 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 51 F C 1.196 177.011 175.800 0.025 0.000 1.094 51 F CA 1.498 59.521 58.000 0.039 0.000 1.290 51 F CB -0.417 38.606 39.000 0.038 0.000 1.017 51 F HN 0.198 nan 8.300 nan 0.000 0.483 52 T N -2.901 111.664 114.554 0.019 0.000 2.950 52 T HA 0.649 4.999 4.350 -0.000 0.000 0.288 52 T C 1.129 175.768 174.700 -0.102 0.000 1.035 52 T CA -0.413 61.641 62.100 -0.077 0.000 1.028 52 T CB 1.468 70.353 68.868 0.027 0.000 1.109 52 T HN 0.110 nan 8.240 nan 0.000 0.514 53 A N 0.785 123.532 122.820 -0.121 0.000 1.902 53 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 53 A C 2.291 179.638 177.584 -0.395 0.000 1.181 53 A CA 1.896 53.814 52.037 -0.198 0.000 0.623 53 A CB -0.938 17.999 19.000 -0.105 0.000 0.818 53 A HN 0.969 nan 8.150 nan 0.000 0.443 54 K N -0.572 119.676 120.400 -0.254 0.000 2.032 54 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 54 K C 1.400 177.864 176.600 -0.226 0.000 1.048 54 K CA 1.802 57.940 56.287 -0.249 0.000 0.927 54 K CB -0.218 32.213 32.500 -0.114 0.000 0.712 54 K HN 0.368 nan 8.250 nan 0.000 0.441 55 D N -0.140 120.183 120.400 -0.129 0.000 2.144 55 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 55 D C 1.779 177.989 176.300 -0.151 0.000 0.984 55 D CA 1.336 55.286 54.000 -0.082 0.000 0.834 55 D CB -0.333 40.472 40.800 0.009 0.000 0.955 55 D HN 0.275 nan 8.370 nan 0.000 0.465 56 T N 0.656 115.083 114.554 -0.211 0.000 2.720 56 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 56 T C 1.806 176.282 174.700 -0.373 0.000 1.037 56 T CA 1.383 63.347 62.100 -0.227 0.000 1.144 56 T CB -0.127 68.650 68.868 -0.153 0.000 0.864 56 T HN 0.303 nan 8.240 nan 0.000 0.444 57 E N 1.038 120.798 120.200 -0.732 0.000 2.051 57 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 57 E C 2.162 178.616 176.600 -0.243 0.000 0.991 57 E CA 1.041 56.959 56.400 -0.802 0.000 0.799 57 E CB -0.001 29.134 29.700 -0.940 0.000 0.748 57 E HN 0.400 nan 8.360 nan 0.000 0.449 58 K N 0.229 120.530 120.400 -0.166 0.000 2.103 58 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 58 K C 2.256 178.898 176.600 0.070 0.000 1.048 58 K CA 1.086 57.363 56.287 -0.016 0.000 0.930 58 K CB -0.203 32.295 32.500 -0.003 0.000 0.716 58 K HN 0.148 nan 8.250 nan 0.000 0.444 59 L N 0.863 122.096 121.223 0.016 0.000 2.005 59 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 59 L C 2.091 179.127 176.870 0.275 0.000 1.072 59 L CA 1.437 56.334 54.840 0.096 0.000 0.744 59 L CB -0.350 41.655 42.059 -0.091 0.000 0.895 59 L HN -0.111 nan 8.230 nan 0.000 0.433 60 V N -0.746 119.271 119.914 0.171 0.000 2.287 60 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 60 V C 2.462 178.730 176.094 0.290 0.000 1.053 60 V CA 2.321 64.768 62.300 0.245 0.000 1.027 60 V CB -1.038 30.962 31.823 0.293 0.000 0.646 60 V HN 0.548 nan 8.190 nan 0.000 0.447 61 T N -1.701 112.989 114.554 0.227 0.000 2.821 61 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 61 T C 1.406 176.211 174.700 0.174 0.000 1.046 61 T CA 1.648 63.856 62.100 0.179 0.000 1.139 61 T CB -0.362 68.579 68.868 0.123 0.000 0.871 61 T HN 0.713 nan 8.240 nan 0.000 0.454 62 W N 0.822 122.133 121.300 0.019 0.000 2.338 62 W HA -0.124 4.536 4.660 -0.000 0.000 0.304 62 W C 1.407 177.794 176.519 -0.221 0.000 1.212 62 W CA 1.121 58.393 57.345 -0.122 0.000 1.264 62 W CB -0.383 28.957 29.460 -0.200 0.000 1.142 62 W HN 0.207 nan 8.180 nan 0.000 0.512 63 F N -1.121 118.999 119.950 0.284 0.000 2.270 63 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 63 F C 2.243 178.112 175.800 0.116 0.000 1.087 63 F CA 1.217 59.315 58.000 0.163 0.000 1.365 63 F CB -1.174 37.921 39.000 0.158 0.000 1.056 63 F HN -0.350 nan 8.300 nan 0.000 0.506 64 V N 0.358 120.424 119.914 0.254 0.000 2.255 64 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 64 V C 1.922 178.045 176.094 0.048 0.000 1.051 64 V CA 2.083 64.473 62.300 0.149 0.000 1.018 64 V CB -0.600 31.299 31.823 0.126 0.000 0.641 64 V HN 0.325 nan 8.190 nan 0.000 0.445 65 E N -0.429 119.759 120.200 -0.019 0.000 2.463 65 E HA -0.145 4.205 4.350 -0.000 0.000 0.201 65 E C 1.857 178.381 176.600 -0.126 0.000 1.045 65 E CA 0.426 56.777 56.400 -0.081 0.000 0.872 65 E CB -0.107 29.524 29.700 -0.115 0.000 0.797 65 E HN 0.537 nan 8.360 nan 0.000 0.538 66 R N -0.595 119.840 120.500 -0.110 0.000 2.432 66 R HA 0.123 4.463 4.340 -0.000 0.000 0.260 66 R C 0.783 177.066 176.300 -0.027 0.000 0.935 66 R CA 0.426 56.474 56.100 -0.086 0.000 1.080 66 R CB 0.996 31.193 30.300 -0.172 0.000 1.155 66 R HN 0.192 nan 8.270 nan 0.000 0.531 67 G N 0.528 109.285 108.800 -0.072 0.000 2.141 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 67 G C -0.536 174.130 174.900 -0.390 0.000 0.984 67 G CA -0.377 44.579 45.100 -0.241 0.000 0.660 67 G HN 0.276 nan 8.290 nan 0.000 0.525 68 Y N 1.311 121.639 120.300 0.047 0.000 2.345 68 Y HA 0.480 5.030 4.550 -0.000 0.000 0.331 68 Y C 0.755 176.693 175.900 0.062 0.000 0.959 68 Y CA -1.093 57.054 58.100 0.078 0.000 1.204 68 Y CB 1.126 39.683 38.460 0.160 0.000 1.135 68 Y HN 0.266 nan 8.280 nan 0.000 0.477 69 K N 3.081 123.549 120.400 0.114 0.000 2.339 69 K HA 0.331 4.651 4.320 -0.000 0.000 0.286 69 K C -0.595 176.022 176.600 0.029 0.000 1.050 69 K CA -0.462 55.859 56.287 0.058 0.000 0.956 69 K CB 0.895 33.403 32.500 0.013 0.000 0.990 69 K HN 0.436 nan 8.250 nan 0.000 0.475 70 I N 3.963 124.540 120.570 0.011 0.000 2.421 70 I HA -0.006 4.164 4.170 -0.000 0.000 0.291 70 I C 1.287 177.308 176.117 -0.159 0.000 1.089 70 I CA 0.255 61.512 61.300 -0.071 0.000 1.354 70 I CB 0.557 38.550 38.000 -0.013 0.000 1.413 70 I HN 0.878 nan 8.210 nan 0.000 0.513 71 K N 4.347 124.527 120.400 -0.366 0.000 2.361 71 K HA 0.221 4.541 4.320 -0.000 0.000 0.196 71 K C 0.669 177.048 176.600 -0.368 0.000 1.039 71 K CA 0.375 56.415 56.287 -0.411 0.000 1.001 71 K CB 0.547 32.729 32.500 -0.531 0.000 0.795 71 K HN 0.868 nan 8.250 nan 0.000 0.495 72 G N -0.857 107.691 108.800 -0.420 0.000 2.466 72 G HA2 0.295 4.255 3.960 -0.000 0.000 0.291 72 G HA3 0.295 4.255 3.960 -0.000 0.000 0.291 72 G C -1.789 173.192 174.900 0.136 0.000 1.460 72 G CA -0.614 44.514 45.100 0.046 0.000 0.791 72 G HN -0.062 nan 8.290 nan 0.000 0.505 73 S N -0.341 115.548 115.700 0.316 0.000 2.677 73 S HA 0.667 5.137 4.470 -0.000 0.000 0.283 73 S C -1.038 173.774 174.600 0.354 0.000 1.159 73 S CA -0.655 57.696 58.200 0.251 0.000 1.001 73 S CB 0.899 64.200 63.200 0.168 0.000 1.032 73 S HN 1.058 nan 8.310 nan 0.000 0.487 74 I N 4.016 124.746 120.570 0.265 0.000 2.404 74 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 74 I C -0.611 175.651 176.117 0.242 0.000 0.992 74 I CA -0.270 61.212 61.300 0.304 0.000 1.149 74 I CB 1.832 39.981 38.000 0.248 0.000 1.315 74 I HN 0.584 nan 8.210 nan 0.000 0.446 75 S N 4.386 120.242 115.700 0.260 0.000 2.462 75 S HA 0.154 4.624 4.470 -0.000 0.000 0.294 75 S C 0.982 175.757 174.600 0.292 0.000 1.144 75 S CA -0.452 57.890 58.200 0.238 0.000 1.088 75 S CB 1.652 64.961 63.200 0.182 0.000 1.009 75 S HN 0.803 nan 8.310 nan 0.000 0.484 76 S N 1.692 117.603 115.700 0.352 0.000 2.489 76 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 76 S C 0.541 175.374 174.600 0.388 0.000 0.995 76 S CA 0.457 58.877 58.200 0.366 0.000 0.934 76 S CB -0.396 63.042 63.200 0.397 0.000 0.771 76 S HN 0.932 nan 8.310 nan 0.000 0.522 77 H N -1.354 117.812 119.070 0.160 0.000 2.917 77 H HA 0.238 4.794 4.556 -0.000 0.000 0.299 77 H C 0.180 175.579 175.328 0.119 0.000 1.418 77 H CA -0.867 55.256 56.048 0.125 0.000 1.138 77 H CB -0.382 29.429 29.762 0.082 0.000 1.830 77 H HN 0.077 nan 8.280 nan 0.000 0.514 78 F N 0.425 120.253 119.950 -0.203 0.000 2.407 78 F HA 0.202 4.729 4.527 -0.000 0.000 0.299 78 F C 0.651 176.318 175.800 -0.222 0.000 1.097 78 F CA 0.237 58.111 58.000 -0.210 0.000 1.422 78 F CB -1.078 37.842 39.000 -0.133 0.000 1.067 78 F HN 0.505 nan 8.300 nan 0.000 0.539 79 H N 0.700 119.020 119.070 -1.250 0.000 3.016 79 H HA -0.006 4.550 4.556 -0.000 0.000 0.345 79 H C 1.483 176.588 175.328 -0.371 0.000 1.066 79 H CA 0.085 55.617 56.048 -0.860 0.000 1.390 79 H CB 0.797 30.171 29.762 -0.646 0.000 1.344 79 H HN 0.168 nan 8.280 nan 0.000 0.605 80 S N 1.405 117.090 115.700 -0.024 0.000 2.423 80 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 80 S C 1.555 176.187 174.600 0.054 0.000 1.028 80 S CA 1.577 59.754 58.200 -0.038 0.000 1.000 80 S CB -0.174 62.977 63.200 -0.081 0.000 0.797 80 S HN 0.775 nan 8.310 nan 0.000 0.487 81 D N 0.394 120.989 120.400 0.325 0.000 2.371 81 D HA 0.056 4.696 4.640 -0.000 0.000 0.221 81 D C 1.211 177.675 176.300 0.273 0.000 0.986 81 D CA 0.518 54.791 54.000 0.454 0.000 0.899 81 D CB -0.184 40.880 40.800 0.441 0.000 0.902 81 D HN 0.304 nan 8.370 nan 0.000 0.530 82 S N -0.960 114.841 115.700 0.168 0.000 2.539 82 S HA 0.006 4.476 4.470 -0.000 0.000 0.226 82 S C 1.627 176.295 174.600 0.114 0.000 1.054 82 S CA 0.576 58.889 58.200 0.188 0.000 0.910 82 S CB 0.583 63.943 63.200 0.267 0.000 0.818 82 S HN 0.540 nan 8.310 nan 0.000 0.490 83 T N -0.801 113.777 114.554 0.040 0.000 3.054 83 T HA 0.269 4.619 4.350 -0.000 0.000 0.255 83 T C 1.855 176.547 174.700 -0.012 0.000 1.035 83 T CA 0.543 62.661 62.100 0.029 0.000 0.941 83 T CB 0.230 69.112 68.868 0.023 0.000 1.026 83 T HN 0.222 nan 8.240 nan 0.000 0.533 84 G N 2.081 110.836 108.800 -0.075 0.000 2.505 84 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.220 84 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.220 84 G C 1.463 176.323 174.900 -0.068 0.000 1.145 84 G CA 0.675 45.671 45.100 -0.173 0.000 0.761 84 G HN 0.654 nan 8.290 nan 0.000 0.571 85 G N -0.087 108.718 108.800 0.007 0.000 2.985 85 G HA2 0.210 4.170 3.960 -0.000 0.000 0.209 85 G HA3 0.210 4.170 3.960 -0.000 0.000 0.209 85 G C 1.537 176.532 174.900 0.159 0.000 1.165 85 G CA 0.028 45.183 45.100 0.091 0.000 0.776 85 G HN 0.443 nan 8.290 nan 0.000 0.541 86 I N 0.391 121.017 120.570 0.094 0.000 2.163 86 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 86 I C 2.590 178.748 176.117 0.069 0.000 1.085 86 I CA 1.545 62.893 61.300 0.080 0.000 1.347 86 I CB -0.073 37.957 38.000 0.049 0.000 1.044 86 I HN 0.297 nan 8.210 nan 0.000 0.408 87 E N 0.313 120.555 120.200 0.069 0.000 2.085 87 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 87 E C 2.134 178.782 176.600 0.079 0.000 0.994 87 E CA 1.749 58.182 56.400 0.055 0.000 0.801 87 E CB -0.222 29.510 29.700 0.054 0.000 0.743 87 E HN 0.530 nan 8.360 nan 0.000 0.453 88 W N 0.954 122.242 121.300 -0.021 0.000 2.381 88 W HA -0.088 4.572 4.660 -0.000 0.000 0.301 88 W C 1.832 178.344 176.519 -0.011 0.000 1.205 88 W CA 1.230 58.566 57.345 -0.015 0.000 1.285 88 W CB -0.242 29.210 29.460 -0.014 0.000 1.133 88 W HN 0.044 nan 8.180 nan 0.000 0.521 89 L N 0.813 122.062 121.223 0.043 0.000 2.083 89 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 89 L C 2.199 178.937 176.870 -0.220 0.000 1.083 89 L CA 1.383 56.148 54.840 -0.125 0.000 0.752 89 L CB -1.050 41.055 42.059 0.077 0.000 0.899 89 L HN 0.011 nan 8.230 nan 0.000 0.433 90 N N -0.238 118.380 118.700 -0.137 0.000 2.188 90 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 90 N C 2.114 177.516 175.510 -0.180 0.000 1.018 90 N CA 1.641 54.613 53.050 -0.130 0.000 0.858 90 N CB -0.383 38.056 38.487 -0.080 0.000 0.989 90 N HN 0.352 nan 8.380 nan 0.000 0.426 91 S N 0.191 115.753 115.700 -0.230 0.000 2.442 91 S HA 0.002 4.472 4.470 -0.000 0.000 0.236 91 S C 1.461 175.872 174.600 -0.315 0.000 1.007 91 S CA 0.627 58.682 58.200 -0.241 0.000 0.965 91 S CB 0.066 63.129 63.200 -0.227 0.000 0.773 91 S HN 0.086 nan 8.310 nan 0.000 0.504 92 R N 0.828 121.053 120.500 -0.459 0.000 2.359 92 R HA 0.355 4.695 4.340 -0.000 0.000 0.231 92 R C 0.485 176.629 176.300 -0.261 0.000 0.913 92 R CA 0.413 56.259 56.100 -0.424 0.000 1.075 92 R CB -0.822 29.067 30.300 -0.686 0.000 1.087 92 R HN 0.463 nan 8.270 nan 0.000 0.515 93 S N 0.583 116.158 115.700 -0.209 0.000 3.521 93 S HA -0.168 4.302 4.470 -0.000 0.000 0.328 93 S C 0.357 174.886 174.600 -0.118 0.000 1.165 93 S CA 0.496 58.613 58.200 -0.138 0.000 0.941 93 S CB -1.586 61.551 63.200 -0.104 0.000 0.951 93 S HN 0.354 nan 8.310 nan 0.000 0.539 94 I N 1.883 122.371 120.570 -0.137 0.000 2.371 94 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 94 I C -2.073 174.017 176.117 -0.045 0.000 1.028 94 I CA -2.355 58.896 61.300 -0.081 0.000 1.345 94 I CB 0.763 38.718 38.000 -0.074 0.000 1.407 94 I HN -0.116 nan 8.210 nan 0.000 0.501 95 P HA -0.034 nan 4.420 nan 0.000 0.258 95 P C -0.602 176.714 177.300 0.026 0.000 1.187 95 P CA 0.231 63.318 63.100 -0.021 0.000 0.767 95 P CB 0.096 31.861 31.700 0.108 0.000 0.770 96 T N 1.441 115.922 114.554 -0.121 0.000 2.823 96 T HA 0.615 4.964 4.350 -0.000 0.000 0.279 96 T C -0.860 173.754 174.700 -0.143 0.000 0.998 96 T CA -0.683 61.422 62.100 0.008 0.000 0.994 96 T CB 0.714 69.593 68.868 0.018 0.000 0.960 96 T HN 0.083 nan 8.240 nan 0.000 0.448 97 Y N 0.627 121.020 120.300 0.154 0.000 2.462 97 Y HA 0.783 5.333 4.550 -0.000 0.000 0.346 97 Y C 0.177 176.197 175.900 0.199 0.000 0.976 97 Y CA -1.118 57.113 58.100 0.218 0.000 1.044 97 Y CB 2.287 40.969 38.460 0.369 0.000 1.230 97 Y HN 1.190 nan 8.280 nan 0.000 0.455 98 A N 0.812 123.737 122.820 0.176 0.000 2.604 98 A HA 0.673 4.992 4.320 -0.000 0.000 0.295 98 A C -0.493 176.642 177.584 -0.748 0.000 1.067 98 A CA -0.602 51.395 52.037 -0.067 0.000 0.683 98 A CB 0.898 19.871 19.000 -0.044 0.000 1.281 98 A HN 0.854 nan 8.150 nan 0.000 0.407 99 S N 0.274 115.381 115.700 -0.989 0.000 2.596 99 S HA 0.173 4.643 4.470 -0.000 0.000 0.260 99 S C 0.674 174.864 174.600 -0.684 0.000 1.336 99 S CA 0.680 58.070 58.200 -1.350 0.000 0.993 99 S CB 0.298 63.085 63.200 -0.689 0.000 0.923 99 S HN 0.696 nan 8.310 nan 0.000 0.567 100 E N 0.373 120.240 120.200 -0.554 0.000 2.077 100 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 100 E C 1.938 178.367 176.600 -0.286 0.000 0.989 100 E CA 1.252 57.447 56.400 -0.341 0.000 0.800 100 E CB -0.435 29.107 29.700 -0.262 0.000 0.746 100 E HN 0.593 nan 8.360 nan 0.000 0.452 101 L N 0.754 121.790 121.223 -0.312 0.000 2.046 101 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 101 L C 2.617 179.357 176.870 -0.218 0.000 1.077 101 L CA 1.304 55.989 54.840 -0.257 0.000 0.747 101 L CB -0.687 41.201 42.059 -0.285 0.000 0.896 101 L HN 0.169 nan 8.230 nan 0.000 0.432 102 T N -0.511 113.925 114.554 -0.198 0.000 2.708 102 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 102 T C 1.727 176.360 174.700 -0.112 0.000 1.037 102 T CA 1.442 63.482 62.100 -0.100 0.000 1.146 102 T CB -0.280 68.559 68.868 -0.049 0.000 0.865 102 T HN 0.292 nan 8.240 nan 0.000 0.435 103 N N 0.892 119.501 118.700 -0.151 0.000 2.166 103 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 103 N C 1.931 177.362 175.510 -0.132 0.000 1.019 103 N CA 0.733 53.709 53.050 -0.124 0.000 0.856 103 N CB -0.311 38.093 38.487 -0.138 0.000 0.993 103 N HN 0.359 nan 8.380 nan 0.000 0.426 104 E N 1.237 121.338 120.200 -0.164 0.000 2.058 104 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 104 E C 2.171 178.649 176.600 -0.204 0.000 0.997 104 E CA 0.696 56.997 56.400 -0.166 0.000 0.801 104 E CB -0.187 29.408 29.700 -0.175 0.000 0.746 104 E HN 0.342 nan 8.360 nan 0.000 0.450 105 L N 0.331 121.377 121.223 -0.296 0.000 2.046 105 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 105 L C 2.748 179.420 176.870 -0.329 0.000 1.077 105 L CA 0.703 55.234 54.840 -0.514 0.000 0.747 105 L CB -0.466 40.982 42.059 -1.019 0.000 0.896 105 L HN 0.135 nan 8.230 nan 0.000 0.432 106 L N -0.049 121.099 121.223 -0.125 0.000 2.012 106 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 106 L C 2.794 179.650 176.870 -0.025 0.000 1.073 106 L CA 1.479 56.330 54.840 0.018 0.000 0.748 106 L CB -0.570 41.508 42.059 0.031 0.000 0.891 106 L HN 0.283 nan 8.230 nan 0.000 0.431 107 K N 0.895 121.257 120.400 -0.063 0.000 2.001 107 K HA -0.300 4.020 4.320 -0.000 0.000 0.214 107 K C 2.225 178.792 176.600 -0.055 0.000 1.050 107 K CA 2.124 58.377 56.287 -0.057 0.000 0.934 107 K CB -0.160 32.297 32.500 -0.073 0.000 0.718 107 K HN 0.099 nan 8.250 nan 0.000 0.443 108 K N 0.225 120.574 120.400 -0.085 0.000 2.280 108 K HA -0.162 4.157 4.320 -0.000 0.000 0.202 108 K C 0.966 177.541 176.600 -0.041 0.000 1.047 108 K CA 1.751 57.994 56.287 -0.072 0.000 0.942 108 K CB -0.016 32.421 32.500 -0.106 0.000 0.739 108 K HN 0.141 nan 8.250 nan 0.000 0.457 109 D N -0.682 119.702 120.400 -0.026 0.000 2.328 109 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 109 D C 0.397 176.724 176.300 0.044 0.000 1.072 109 D CA 0.737 54.762 54.000 0.043 0.000 0.850 109 D CB 0.252 41.136 40.800 0.140 0.000 0.922 109 D HN 0.385 nan 8.370 nan 0.000 0.516 110 G N 1.205 110.014 108.800 0.016 0.000 2.198 110 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 110 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 110 G C 0.090 175.001 174.900 0.019 0.000 1.025 110 G CA 0.196 45.304 45.100 0.014 0.000 0.769 110 G HN 0.207 nan 8.290 nan 0.000 0.507 111 K N -0.225 120.189 120.400 0.024 0.000 2.208 111 K HA 0.623 4.943 4.320 -0.000 0.000 0.247 111 K C 0.554 177.159 176.600 0.009 0.000 0.953 111 K CA -0.951 55.351 56.287 0.024 0.000 0.837 111 K CB 2.189 34.720 32.500 0.052 0.000 1.131 111 K HN 0.062 nan 8.250 nan 0.000 0.431 112 V N 3.132 123.049 119.914 0.005 0.000 2.585 112 V HA -0.042 4.078 4.120 -0.000 0.000 0.296 112 V C 0.664 176.755 176.094 -0.005 0.000 1.035 112 V CA 0.092 62.390 62.300 -0.004 0.000 1.084 112 V CB 0.292 32.114 31.823 -0.002 0.000 0.953 112 V HN 0.580 nan 8.190 nan 0.000 0.483 113 Q N 2.631 122.419 119.800 -0.020 0.000 2.221 113 Q HA 0.668 5.008 4.340 -0.000 0.000 0.242 113 Q C 0.138 176.117 176.000 -0.034 0.000 0.940 113 Q CA -0.640 55.145 55.803 -0.029 0.000 0.896 113 Q CB 1.215 29.922 28.738 -0.051 0.000 1.226 113 Q HN 0.886 nan 8.270 nan 0.000 0.463 114 A N 0.669 123.468 122.820 -0.035 0.000 2.445 114 A HA 0.087 4.407 4.320 -0.000 0.000 0.242 114 A C 1.175 178.709 177.584 -0.084 0.000 1.075 114 A CA 0.243 52.257 52.037 -0.039 0.000 0.777 114 A CB 0.103 19.095 19.000 -0.013 0.000 1.013 114 A HN 0.907 nan 8.150 nan 0.000 0.493 115 T N 0.133 114.618 114.554 -0.115 0.000 2.951 115 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 115 T C 0.560 175.163 174.700 -0.162 0.000 1.073 115 T CA 1.031 63.053 62.100 -0.131 0.000 1.134 115 T CB -0.343 68.444 68.868 -0.135 0.000 0.884 115 T HN 0.590 nan 8.240 nan 0.000 0.479 116 N N 1.474 120.029 118.700 -0.242 0.000 2.362 116 N HA 0.499 5.239 4.740 -0.000 0.000 0.298 116 N C -1.160 174.295 175.510 -0.092 0.000 1.048 116 N CA -0.279 52.639 53.050 -0.220 0.000 0.858 116 N CB 2.099 40.263 38.487 -0.538 0.000 1.218 116 N HN 0.253 nan 8.380 nan 0.000 0.488 117 S N 1.090 116.750 115.700 -0.067 0.000 2.726 117 S HA 0.887 5.357 4.470 -0.000 0.000 0.308 117 S C -1.344 173.183 174.600 -0.122 0.000 1.115 117 S CA -0.558 57.541 58.200 -0.168 0.000 0.965 117 S CB 0.635 63.719 63.200 -0.194 0.000 1.145 117 S HN 0.464 nan 8.310 nan 0.000 0.532 118 F N -0.595 119.216 119.950 -0.231 0.000 2.744 118 F HA 0.750 5.277 4.527 -0.000 0.000 0.311 118 F C -0.687 174.964 175.800 -0.248 0.000 1.144 118 F CA -0.687 57.095 58.000 -0.362 0.000 0.938 118 F CB 0.633 39.109 39.000 -0.874 0.000 1.292 118 F HN 0.659 nan 8.300 nan 0.000 0.444 119 S N 0.188 115.922 115.700 0.057 0.000 2.840 119 S HA 0.982 5.452 4.470 -0.000 0.000 0.307 119 S C -0.210 174.441 174.600 0.085 0.000 1.180 119 S CA -0.507 57.686 58.200 -0.012 0.000 0.846 119 S CB 0.970 64.117 63.200 -0.089 0.000 1.233 119 S HN 2.874 nan 8.310 nan 0.000 0.548 120 G N -0.649 108.162 108.800 0.019 0.000 2.756 120 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.678 120 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.678 120 G C 0.345 175.309 174.900 0.107 0.000 1.349 120 G CA -0.331 44.812 45.100 0.072 0.000 0.847 120 G HN 1.481 nan 8.290 nan 0.000 0.548 121 V N 0.832 120.809 119.914 0.105 0.000 2.219 121 V HA -0.058 4.062 4.120 -0.000 0.000 0.248 121 V C 1.506 177.666 176.094 0.110 0.000 1.053 121 V CA 3.006 65.339 62.300 0.055 0.000 1.009 121 V CB -1.075 30.813 31.823 0.108 0.000 0.636 121 V HN 1.259 nan 8.190 nan 0.000 0.445 122 N N -1.861 116.960 118.700 0.201 0.000 2.629 122 N HA 0.527 5.267 4.740 -0.000 0.000 0.279 122 N C -1.245 174.371 175.510 0.176 0.000 1.344 122 N CA -0.828 52.338 53.050 0.194 0.000 0.789 122 N CB 1.623 40.240 38.487 0.216 0.000 1.508 122 N HN 0.207 nan 8.380 nan 0.000 0.516 123 Y N -0.824 119.372 120.300 -0.173 0.000 2.390 123 Y HA 0.437 4.987 4.550 -0.000 0.000 0.324 123 Y C -2.236 173.463 175.900 -0.335 0.000 1.151 123 Y CA -1.267 56.718 58.100 -0.192 0.000 1.053 123 Y CB 1.144 39.377 38.460 -0.378 0.000 1.277 123 Y HN 0.715 nan 8.280 nan 0.000 0.432 124 W N 8.465 129.390 121.300 -0.626 0.000 2.367 124 W HA 0.345 5.005 4.660 -0.000 0.000 0.329 124 W C 0.781 176.758 176.519 -0.903 0.000 1.066 124 W CA -0.611 56.397 57.345 -0.560 0.000 1.435 124 W CB 1.198 30.475 29.460 -0.305 0.000 1.296 124 W HN 0.650 nan 8.180 nan 0.000 0.401 125 L N 4.022 124.819 121.223 -0.709 0.000 2.201 125 L HA 0.073 4.413 4.340 -0.000 0.000 0.212 125 L C 0.292 176.924 176.870 -0.397 0.000 1.105 125 L CA 1.568 56.037 54.840 -0.618 0.000 0.775 125 L CB 0.065 41.829 42.059 -0.492 0.000 0.913 125 L HN 0.091 nan 8.230 nan 0.000 0.440 126 V N 1.555 121.313 119.914 -0.260 0.000 2.614 126 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 126 V C -0.658 175.455 176.094 0.033 0.000 1.031 126 V CA -1.383 60.817 62.300 -0.167 0.000 0.899 126 V CB 1.361 32.983 31.823 -0.335 0.000 1.037 126 V HN -0.000 nan 8.190 nan 0.000 0.456 127 K N 4.654 125.052 120.400 -0.002 0.000 2.434 127 K HA -0.078 4.242 4.320 -0.000 0.000 0.266 127 K C 1.004 177.537 176.600 -0.111 0.000 1.096 127 K CA 0.654 56.867 56.287 -0.123 0.000 1.182 127 K CB -0.258 32.122 32.500 -0.200 0.000 0.813 127 K HN 0.805 nan 8.250 nan 0.000 0.490 128 N N 1.233 119.796 118.700 -0.228 0.000 2.900 128 N HA -0.207 4.533 4.740 -0.000 0.000 0.240 128 N C 0.393 175.992 175.510 0.150 0.000 0.953 128 N CA 1.442 54.467 53.050 -0.042 0.000 0.950 128 N CB -0.310 38.094 38.487 -0.138 0.000 1.102 128 N HN 0.543 nan 8.380 nan 0.000 0.593 129 K N 0.005 120.501 120.400 0.160 0.000 2.353 129 K HA 0.388 4.708 4.320 -0.000 0.000 0.206 129 K C 0.818 177.377 176.600 -0.069 0.000 1.191 129 K CA 0.581 56.870 56.287 0.004 0.000 0.897 129 K CB 1.048 33.504 32.500 -0.072 0.000 1.283 129 K HN 0.161 nan 8.250 nan 0.000 0.477 130 I N 2.205 122.721 120.570 -0.090 0.000 2.468 130 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 130 I C -0.656 175.283 176.117 -0.297 0.000 1.038 130 I CA -0.519 60.645 61.300 -0.226 0.000 1.083 130 I CB 2.228 40.021 38.000 -0.344 0.000 1.223 130 I HN 0.056 nan 8.210 nan 0.000 0.443 131 E N 5.730 125.656 120.200 -0.456 0.000 2.207 131 E HA 0.637 4.987 4.350 -0.000 0.000 0.270 131 E C -1.586 174.778 176.600 -0.393 0.000 0.927 131 E CA -0.678 55.232 56.400 -0.817 0.000 0.799 131 E CB 2.667 31.532 29.700 -1.393 0.000 1.172 131 E HN 0.315 nan 8.360 nan 0.000 0.404 132 V N 4.794 124.497 119.914 -0.350 0.000 2.448 132 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 132 V C -0.818 175.310 176.094 0.057 0.000 1.025 132 V CA -0.707 61.524 62.300 -0.116 0.000 0.859 132 V CB 1.043 32.733 31.823 -0.223 0.000 0.988 132 V HN 0.559 nan 8.190 nan 0.000 0.431 133 F N 5.361 125.312 119.950 0.002 0.000 2.520 133 F HA 0.608 5.135 4.527 -0.000 0.000 0.322 133 F C -1.108 174.760 175.800 0.114 0.000 1.103 133 F CA -1.094 56.945 58.000 0.064 0.000 0.926 133 F CB 1.668 40.742 39.000 0.124 0.000 1.154 133 F HN 0.533 nan 8.300 nan 0.000 0.453 134 Y N 9.103 128.982 120.300 -0.701 0.000 2.491 134 Y HA 0.447 4.996 4.550 -0.000 0.000 0.334 134 Y C -1.979 173.304 175.900 -1.028 0.000 0.969 134 Y CA -3.036 54.702 58.100 -0.603 0.000 1.241 134 Y CB 0.998 39.277 38.460 -0.302 0.000 1.105 134 Y HN 0.446 nan 8.280 nan 0.000 0.503 135 P HA 0.214 nan 4.420 nan 0.000 0.236 135 P C 0.200 177.029 177.300 -0.784 0.000 1.177 135 P CA 1.280 63.879 63.100 -0.834 0.000 0.773 135 P CB 0.634 32.031 31.700 -0.506 0.000 0.878 136 G N -0.050 107.942 108.800 -1.346 0.000 2.381 136 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.672 136 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.672 136 G C -3.446 171.174 174.900 -0.468 0.000 1.324 136 G CA -1.033 43.498 45.100 -0.948 0.000 0.975 136 G HN -0.144 nan 8.290 nan 0.000 0.593 137 P HA 0.476 nan 4.420 nan 0.000 0.271 137 P C 0.910 178.146 177.300 -0.106 0.000 1.233 137 P CA 1.256 64.339 63.100 -0.028 0.000 0.789 137 P CB 1.167 32.881 31.700 0.023 0.000 0.951 138 G N -0.178 108.441 108.800 -0.301 0.000 3.307 138 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.147 138 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.147 138 G C 0.824 175.003 174.900 -1.203 0.000 1.183 138 G CA 0.292 44.798 45.100 -0.990 0.000 1.485 138 G HN 0.521 nan 8.290 nan 0.000 0.726 139 H N 1.528 119.559 119.070 -1.732 0.000 2.387 139 H HA 0.150 4.706 4.556 -0.000 0.000 0.299 139 H C 1.121 176.279 175.328 -0.284 0.000 1.099 139 H CA 2.658 58.146 56.048 -0.932 0.000 1.315 139 H CB -0.112 29.296 29.762 -0.590 0.000 1.380 139 H HN 0.620 nan 8.280 nan 0.000 0.513 140 T N -5.207 109.121 114.554 -0.377 0.000 2.843 140 T HA 0.290 4.640 4.350 -0.000 0.000 0.302 140 T C -2.269 172.407 174.700 -0.039 0.000 1.232 140 T CA -1.659 60.336 62.100 -0.176 0.000 1.009 140 T CB 2.051 70.875 68.868 -0.073 0.000 1.254 140 T HN -0.220 nan 8.240 nan 0.000 0.504 141 P HA -0.023 nan 4.420 nan 0.000 0.220 141 P C 0.832 178.203 177.300 0.118 0.000 1.148 141 P CA 1.054 64.178 63.100 0.040 0.000 0.803 141 P CB 0.048 31.740 31.700 -0.013 0.000 0.782 142 D N -1.974 118.494 120.400 0.112 0.000 2.398 142 D HA -0.034 4.606 4.640 -0.000 0.000 0.210 142 D C 0.018 176.449 176.300 0.218 0.000 1.094 142 D CA -0.251 53.811 54.000 0.104 0.000 0.839 142 D CB -1.339 39.475 40.800 0.024 0.000 0.963 142 D HN 0.283 nan 8.370 nan 0.000 0.506 143 N N 1.214 120.046 118.700 0.221 0.000 2.357 143 N HA 0.095 4.835 4.740 -0.000 0.000 0.257 143 N C 0.312 175.923 175.510 0.169 0.000 1.250 143 N CA -0.280 52.873 53.050 0.172 0.000 0.862 143 N CB 1.334 39.875 38.487 0.090 0.000 1.066 143 N HN 0.066 nan 8.380 nan 0.000 0.468 144 V N -0.447 119.561 119.914 0.158 0.000 3.074 144 V HA 0.785 4.905 4.120 -0.000 0.000 0.314 144 V C 0.122 176.266 176.094 0.083 0.000 1.117 144 V CA -0.966 61.423 62.300 0.149 0.000 1.014 144 V CB 1.394 33.383 31.823 0.276 0.000 1.057 144 V HN 0.629 nan 8.190 nan 0.000 0.438 145 V N 0.086 120.048 119.914 0.080 0.000 3.046 145 V HA 0.932 5.052 4.120 -0.000 0.000 0.316 145 V C -0.568 175.598 176.094 0.120 0.000 1.104 145 V CA -0.738 61.599 62.300 0.062 0.000 1.006 145 V CB 1.801 33.608 31.823 -0.026 0.000 1.058 145 V HN 0.956 nan 8.190 nan 0.000 0.440 146 V N 2.936 122.931 119.914 0.135 0.000 2.487 146 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 146 V C -0.725 175.388 176.094 0.031 0.000 1.028 146 V CA -0.358 61.991 62.300 0.081 0.000 0.860 146 V CB 1.676 33.557 31.823 0.097 0.000 0.991 146 V HN 1.052 nan 8.190 nan 0.000 0.427 147 W N 6.804 127.926 121.300 -0.296 0.000 2.478 147 W HA 0.630 5.290 4.660 -0.000 0.000 0.318 147 W C -1.715 174.665 176.519 -0.232 0.000 1.062 147 W CA -0.954 56.168 57.345 -0.373 0.000 1.210 147 W CB 1.680 30.825 29.460 -0.525 0.000 1.325 147 W HN 0.450 nan 8.180 nan 0.000 0.496 148 L N 8.993 129.729 121.223 -0.812 0.000 2.335 148 L HA 0.230 4.570 4.340 -0.000 0.000 0.268 148 L C -1.647 174.607 176.870 -1.028 0.000 1.037 148 L CA -1.811 52.620 54.840 -0.681 0.000 0.895 148 L CB 1.118 42.924 42.059 -0.422 0.000 1.266 148 L HN 0.213 nan 8.230 nan 0.000 0.439 149 P HA -0.228 nan 4.420 nan 0.000 0.216 149 P C 1.402 178.541 177.300 -0.268 0.000 1.150 149 P CA 1.171 63.991 63.100 -0.467 0.000 0.843 149 P CB 0.424 32.189 31.700 0.108 0.000 0.787 150 E N -0.854 119.222 120.200 -0.207 0.000 2.160 150 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 150 E C 1.512 178.026 176.600 -0.144 0.000 0.991 150 E CA 0.989 57.314 56.400 -0.126 0.000 0.810 150 E CB 0.077 29.720 29.700 -0.096 0.000 0.742 150 E HN -0.005 nan 8.360 nan 0.000 0.466 151 R N -0.329 120.033 120.500 -0.231 0.000 2.404 151 R HA 0.174 4.514 4.340 -0.000 0.000 0.237 151 R C 0.058 176.216 176.300 -0.237 0.000 0.907 151 R CA 0.073 56.057 56.100 -0.193 0.000 1.063 151 R CB 0.404 30.598 30.300 -0.177 0.000 1.134 151 R HN 0.046 nan 8.270 nan 0.000 0.529 152 K N 1.011 121.150 120.400 -0.436 0.000 3.125 152 K HA -0.141 4.179 4.320 -0.000 0.000 0.268 152 K C -0.675 175.703 176.600 -0.369 0.000 1.078 152 K CA 0.520 56.527 56.287 -0.467 0.000 0.775 152 K CB -1.460 31.039 32.500 -0.002 0.000 1.253 152 K HN 0.193 nan 8.250 nan 0.000 0.486 153 I N 1.393 121.633 120.570 -0.550 0.000 2.378 153 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 153 I C -0.309 175.696 176.117 -0.185 0.000 0.992 153 I CA -1.158 59.995 61.300 -0.245 0.000 1.154 153 I CB 1.299 39.183 38.000 -0.193 0.000 1.315 153 I HN -0.001 nan 8.210 nan 0.000 0.448 154 L N 7.446 128.704 121.223 0.057 0.000 2.296 154 L HA 0.479 4.819 4.340 -0.000 0.000 0.286 154 L C -1.071 175.833 176.870 0.055 0.000 1.023 154 L CA -0.228 54.665 54.840 0.088 0.000 0.812 154 L CB 1.253 43.336 42.059 0.040 0.000 1.223 154 L HN 0.384 nan 8.230 nan 0.000 0.421 155 F N 4.439 124.342 119.950 -0.078 0.000 2.390 155 F HA 0.531 5.058 4.527 -0.000 0.000 0.361 155 F C 1.067 176.838 175.800 -0.047 0.000 1.124 155 F CA -0.485 57.476 58.000 -0.064 0.000 1.149 155 F CB 1.337 40.301 39.000 -0.061 0.000 1.160 155 F HN 0.594 nan 8.300 nan 0.000 0.501 156 G N 3.632 112.076 108.800 -0.593 0.000 2.777 156 G HA2 0.340 4.300 3.960 -0.000 0.000 0.211 156 G HA3 0.340 4.300 3.960 -0.000 0.000 0.211 156 G C 0.950 175.488 174.900 -0.604 0.000 1.149 156 G CA 0.403 45.245 45.100 -0.431 0.000 0.785 156 G HN 1.294 nan 8.290 nan 0.000 0.536 157 G N -0.511 107.470 108.800 -1.365 0.000 2.564 157 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.273 157 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.273 157 G C 1.006 175.603 174.900 -0.505 0.000 1.242 157 G CA 0.347 44.894 45.100 -0.922 0.000 0.951 157 G HN 0.675 nan 8.290 nan 0.000 0.564 158 C N -0.156 118.876 119.300 -0.447 0.000 2.576 158 C HA 0.339 4.799 4.460 -0.000 0.000 0.267 158 C C 2.179 176.957 174.990 -0.353 0.000 1.364 158 C CA 1.018 59.746 59.018 -0.484 0.000 1.723 158 C CB -1.850 25.468 27.740 -0.704 0.000 1.778 158 C HN 0.509 nan 8.230 nan 0.000 0.572 159 F N 1.461 121.224 119.950 -0.312 0.000 2.234 159 F HA 0.254 4.781 4.527 -0.000 0.000 0.296 159 F C 1.125 176.991 175.800 0.109 0.000 1.089 159 F CA 0.901 58.838 58.000 -0.106 0.000 1.343 159 F CB 0.003 38.919 39.000 -0.140 0.000 1.040 159 F HN -0.049 nan 8.300 nan 0.000 0.498 160 I N 3.543 124.212 120.570 0.165 0.000 2.436 160 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 160 I C -0.483 175.592 176.117 -0.069 0.000 1.083 160 I CA 0.189 61.527 61.300 0.063 0.000 1.372 160 I CB 0.185 38.177 38.000 -0.013 0.000 1.408 160 I HN 0.085 nan 8.210 nan 0.000 0.516 161 K N 8.591 128.920 120.400 -0.119 0.000 2.701 161 K HA 0.314 4.634 4.320 -0.000 0.000 0.212 161 K C -2.122 174.293 176.600 -0.308 0.000 1.035 161 K CA -1.410 54.762 56.287 -0.191 0.000 1.048 161 K CB 1.773 34.186 32.500 -0.144 0.000 1.234 161 K HN 0.175 nan 8.250 nan 0.000 0.540 162 P HA -0.058 nan 4.420 nan 0.000 0.221 162 P C 0.190 177.140 177.300 -0.583 0.000 1.150 162 P CA 1.014 63.725 63.100 -0.648 0.000 0.800 162 P CB 0.138 31.223 31.700 -1.024 0.000 0.787 163 Y N -1.606 118.659 120.300 -0.058 0.000 2.641 163 Y HA 0.626 5.176 4.550 -0.000 0.000 0.248 163 Y C 1.019 176.887 175.900 -0.053 0.000 1.170 163 Y CA -0.698 57.376 58.100 -0.044 0.000 1.201 163 Y CB 0.311 38.761 38.460 -0.016 0.000 1.232 163 Y HN -0.173 nan 8.280 nan 0.000 0.537 164 G N -0.469 108.313 108.800 -0.029 0.000 2.322 164 G HA2 0.078 4.038 3.960 -0.000 0.000 0.289 164 G HA3 0.078 4.038 3.960 -0.000 0.000 0.289 164 G C -0.167 174.662 174.900 -0.119 0.000 1.687 164 G CA -0.949 44.121 45.100 -0.049 0.000 0.944 164 G HN 0.118 nan 8.290 nan 0.000 0.718 165 L N 1.461 122.593 121.223 -0.152 0.000 2.291 165 L HA 0.291 4.631 4.340 -0.000 0.000 0.214 165 L C 2.136 179.025 176.870 0.031 0.000 1.120 165 L CA 1.576 56.319 54.840 -0.162 0.000 0.799 165 L CB -0.847 41.052 42.059 -0.266 0.000 0.925 165 L HN 1.707 nan 8.230 nan 0.000 0.446 166 G N 0.421 109.215 108.800 -0.009 0.000 2.512 166 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.240 166 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.240 166 G C -0.218 174.721 174.900 0.064 0.000 1.246 166 G CA -0.057 45.023 45.100 -0.034 0.000 0.919 166 G HN 0.323 nan 8.290 nan 0.000 0.577 167 N N 1.015 119.763 118.700 0.082 0.000 2.452 167 N HA 0.360 5.100 4.740 -0.000 0.000 0.266 167 N C 1.328 176.955 175.510 0.195 0.000 1.175 167 N CA 0.089 53.211 53.050 0.120 0.000 0.945 167 N CB 0.382 38.917 38.487 0.080 0.000 1.063 167 N HN 0.535 nan 8.380 nan 0.000 0.472 168 L N 2.608 123.925 121.223 0.156 0.000 2.607 168 L HA 0.249 4.588 4.340 -0.000 0.000 0.228 168 L C 2.105 179.047 176.870 0.120 0.000 1.123 168 L CA -0.051 54.888 54.840 0.166 0.000 0.890 168 L CB -0.187 41.961 42.059 0.147 0.000 1.103 168 L HN 0.684 nan 8.230 nan 0.000 0.468 169 G N 0.449 109.311 108.800 0.104 0.000 2.547 169 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.221 169 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.221 169 G C 1.034 175.998 174.900 0.108 0.000 1.140 169 G CA 1.219 46.375 45.100 0.093 0.000 0.760 169 G HN 0.345 nan 8.290 nan 0.000 0.583 170 D N 0.223 120.693 120.400 0.116 0.000 2.431 170 D HA 0.387 5.027 4.640 -0.000 0.000 0.213 170 D C 1.211 177.522 176.300 0.018 0.000 1.130 170 D CA 0.168 54.239 54.000 0.118 0.000 0.834 170 D CB 0.630 41.590 40.800 0.266 0.000 0.985 170 D HN 0.344 nan 8.370 nan 0.000 0.504 171 A N 1.052 123.881 122.820 0.016 0.000 2.425 171 A HA 0.187 4.506 4.320 -0.000 0.000 0.242 171 A C 0.327 177.943 177.584 0.053 0.000 1.077 171 A CA -0.119 51.926 52.037 0.013 0.000 0.781 171 A CB 0.145 19.257 19.000 0.188 0.000 1.020 171 A HN 0.163 nan 8.150 nan 0.000 0.494 172 N N 1.572 120.299 118.700 0.045 0.000 2.800 172 N HA 0.293 5.033 4.740 -0.000 0.000 0.240 172 N C 0.406 176.016 175.510 0.166 0.000 1.096 172 N CA -0.533 52.562 53.050 0.074 0.000 0.877 172 N CB 0.190 38.697 38.487 0.032 0.000 1.138 172 N HN 0.546 nan 8.380 nan 0.000 0.509 173 I N 2.485 123.167 120.570 0.186 0.000 2.361 173 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 173 I C 1.575 177.786 176.117 0.157 0.000 1.133 173 I CA 1.562 62.989 61.300 0.212 0.000 1.413 173 I CB 0.137 38.219 38.000 0.137 0.000 1.073 173 I HN 0.548 nan 8.210 nan 0.000 0.424 174 E N 0.243 120.511 120.200 0.113 0.000 2.150 174 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 174 E C 2.155 178.816 176.600 0.101 0.000 0.985 174 E CA 1.247 57.699 56.400 0.086 0.000 0.814 174 E CB -0.441 29.296 29.700 0.062 0.000 0.752 174 E HN 0.544 nan 8.360 nan 0.000 0.466 175 A N -0.191 122.704 122.820 0.124 0.000 2.044 175 A HA -0.042 4.278 4.320 -0.000 0.000 0.213 175 A C 1.690 179.396 177.584 0.204 0.000 1.169 175 A CA 0.172 52.282 52.037 0.122 0.000 0.724 175 A CB -0.686 18.360 19.000 0.077 0.000 0.840 175 A HN 0.332 nan 8.150 nan 0.000 0.463 176 W N 1.700 123.010 121.300 0.018 0.000 2.305 176 W HA -0.124 4.536 4.660 -0.000 0.000 0.308 176 W C -1.311 175.211 176.519 0.005 0.000 1.226 176 W CA 2.209 59.552 57.345 -0.003 0.000 1.253 176 W CB -1.622 27.786 29.460 -0.087 0.000 1.146 176 W HN 0.277 nan 8.180 nan 0.000 0.507 177 P HA -0.163 nan 4.420 nan 0.000 0.216 177 P C 1.504 178.890 177.300 0.144 0.000 1.153 177 P CA 2.563 65.729 63.100 0.109 0.000 0.848 177 P CB -0.167 31.556 31.700 0.040 0.000 0.787 178 K N -0.455 120.024 120.400 0.132 0.000 2.057 178 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 178 K C 2.207 178.884 176.600 0.130 0.000 1.049 178 K CA 1.632 57.979 56.287 0.101 0.000 0.931 178 K CB -0.659 31.881 32.500 0.068 0.000 0.714 178 K HN 0.071 nan 8.250 nan 0.000 0.440 179 S N 1.123 116.938 115.700 0.193 0.000 2.368 179 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 179 S C 2.193 177.015 174.600 0.371 0.000 1.030 179 S CA 1.229 59.552 58.200 0.206 0.000 0.999 179 S CB -0.230 63.132 63.200 0.271 0.000 0.844 179 S HN 0.439 nan 8.310 nan 0.000 0.459 180 A N 1.932 125.084 122.820 0.552 0.000 1.898 180 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 180 A C 2.024 179.754 177.584 0.243 0.000 1.181 180 A CA 1.747 54.096 52.037 0.520 0.000 0.620 180 A CB -0.531 18.674 19.000 0.342 0.000 0.819 180 A HN 0.500 nan 8.150 nan 0.000 0.442 181 K N -0.547 119.948 120.400 0.158 0.000 2.032 181 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 181 K C 1.922 178.558 176.600 0.059 0.000 1.048 181 K CA 1.779 58.115 56.287 0.081 0.000 0.927 181 K CB -0.375 32.159 32.500 0.057 0.000 0.712 181 K HN 0.299 nan 8.250 nan 0.000 0.441 182 L N 1.459 122.726 121.223 0.073 0.000 1.989 182 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 182 L C 2.240 179.133 176.870 0.038 0.000 1.071 182 L CA 1.506 56.379 54.840 0.055 0.000 0.749 182 L CB -0.858 41.247 42.059 0.077 0.000 0.890 182 L HN 0.357 nan 8.230 nan 0.000 0.431 183 L N 0.145 121.429 121.223 0.102 0.000 1.990 183 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 183 L C 2.658 179.522 176.870 -0.010 0.000 1.072 183 L CA 2.441 57.328 54.840 0.079 0.000 0.755 183 L CB -0.874 41.246 42.059 0.102 0.000 0.889 183 L HN 0.455 nan 8.230 nan 0.000 0.432 184 K N -1.178 119.245 120.400 0.039 0.000 2.113 184 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 184 K C 1.960 178.514 176.600 -0.078 0.000 1.047 184 K CA 1.790 58.079 56.287 0.003 0.000 0.928 184 K CB -0.116 32.400 32.500 0.027 0.000 0.716 184 K HN 0.446 nan 8.250 nan 0.000 0.446 185 S N 0.661 116.298 115.700 -0.104 0.000 2.387 185 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 185 S C 1.740 176.170 174.600 -0.284 0.000 1.026 185 S CA 1.319 59.430 58.200 -0.149 0.000 0.972 185 S CB -0.155 62.977 63.200 -0.114 0.000 0.814 185 S HN 0.270 nan 8.310 nan 0.000 0.477 186 K N 0.943 121.071 120.400 -0.454 0.000 2.103 186 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 186 K C 0.096 176.036 176.600 -1.099 0.000 1.052 186 K CA 1.199 56.953 56.287 -0.888 0.000 0.945 186 K CB -0.191 31.465 32.500 -1.405 0.000 0.722 186 K HN 0.375 nan 8.250 nan 0.000 0.443 187 Y N -0.589 119.428 120.300 -0.471 0.000 2.736 187 Y HA 0.370 4.920 4.550 -0.000 0.000 0.293 187 Y C 1.313 177.046 175.900 -0.277 0.000 1.062 187 Y CA -0.474 57.306 58.100 -0.533 0.000 1.247 187 Y CB 0.512 38.631 38.460 -0.568 0.000 1.200 187 Y HN 0.097 nan 8.280 nan 0.000 0.552 188 G N 0.088 108.813 108.800 -0.125 0.000 2.509 188 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 188 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 188 G C 1.473 176.367 174.900 -0.010 0.000 1.124 188 G CA 0.302 45.373 45.100 -0.050 0.000 0.776 188 G HN 0.309 nan 8.290 nan 0.000 0.547 189 K N 0.670 121.061 120.400 -0.016 0.000 2.458 189 K HA 0.358 4.678 4.320 -0.000 0.000 0.194 189 K C 1.062 177.775 176.600 0.188 0.000 1.024 189 K CA -0.165 56.163 56.287 0.067 0.000 1.108 189 K CB 0.432 32.975 32.500 0.072 0.000 0.846 189 K HN 0.256 nan 8.250 nan 0.000 0.518 190 A N 1.827 124.760 122.820 0.190 0.000 2.540 190 A HA -0.048 4.272 4.320 -0.000 0.000 0.239 190 A C 1.122 178.820 177.584 0.190 0.000 1.061 190 A CA 0.258 52.485 52.037 0.317 0.000 0.758 190 A CB 0.364 19.505 19.000 0.236 0.000 0.991 190 A HN 0.261 nan 8.150 nan 0.000 0.502 191 K N 1.538 122.039 120.400 0.167 0.000 2.168 191 K HA 0.273 4.593 4.320 -0.000 0.000 0.201 191 K C -0.231 176.398 176.600 0.048 0.000 1.049 191 K CA 0.708 57.041 56.287 0.078 0.000 0.974 191 K CB -0.033 32.491 32.500 0.040 0.000 0.792 191 K HN 0.715 nan 8.250 nan 0.000 0.463 192 L N 1.238 122.488 121.223 0.045 0.000 2.431 192 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 192 L C -1.332 175.559 176.870 0.036 0.000 0.978 192 L CA -1.179 53.673 54.840 0.020 0.000 0.822 192 L CB 2.432 44.482 42.059 -0.015 0.000 1.310 192 L HN -0.274 nan 8.230 nan 0.000 0.409 193 V N 3.307 123.233 119.914 0.020 0.000 2.448 193 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 193 V C -0.299 175.781 176.094 -0.024 0.000 1.025 193 V CA -0.600 61.704 62.300 0.006 0.000 0.859 193 V CB 2.269 34.094 31.823 0.003 0.000 0.988 193 V HN 0.431 nan 8.190 nan 0.000 0.431 194 V N 8.158 128.054 119.914 -0.029 0.000 2.313 194 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 194 V C -2.363 173.644 176.094 -0.145 0.000 1.017 194 V CA -1.774 60.511 62.300 -0.025 0.000 0.823 194 V CB 1.506 33.402 31.823 0.121 0.000 1.010 194 V HN 0.725 nan 8.190 nan 0.000 0.443 195 P HA 0.342 nan 4.420 nan 0.000 0.278 195 P C 0.727 177.955 177.300 -0.120 0.000 1.258 195 P CA -0.248 62.745 63.100 -0.177 0.000 0.811 195 P CB 1.052 32.696 31.700 -0.093 0.000 1.063 196 S N -0.442 115.096 115.700 -0.271 0.000 2.377 196 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 196 S C 0.990 175.319 174.600 -0.452 0.000 1.030 196 S CA 1.165 59.155 58.200 -0.350 0.000 0.970 196 S CB -0.590 62.230 63.200 -0.635 0.000 0.830 196 S HN 0.542 nan 8.310 nan 0.000 0.473 197 H N 0.382 119.421 119.070 -0.052 0.000 2.674 197 H HA 0.426 4.982 4.556 -0.000 0.000 0.274 197 H C 0.318 175.655 175.328 0.015 0.000 1.121 197 H CA 0.089 56.079 56.048 -0.097 0.000 1.132 197 H CB 0.211 29.887 29.762 -0.143 0.000 1.606 197 H HN 0.388 nan 8.280 nan 0.000 0.558 198 S N -0.252 115.576 115.700 0.213 0.000 2.671 198 S HA 0.366 4.836 4.470 -0.000 0.000 0.277 198 S C -0.422 174.312 174.600 0.224 0.000 1.165 198 S CA -1.071 57.271 58.200 0.237 0.000 0.822 198 S CB 2.761 66.096 63.200 0.224 0.000 1.150 198 S HN -0.050 nan 8.310 nan 0.000 0.479 199 E N 0.757 121.064 120.200 0.179 0.000 2.408 199 E HA 0.280 4.630 4.350 -0.000 0.000 0.259 199 E C -0.006 176.593 176.600 -0.002 0.000 1.110 199 E CA -0.394 56.041 56.400 0.058 0.000 0.929 199 E CB 0.281 30.030 29.700 0.082 0.000 0.971 199 E HN 0.498 nan 8.360 nan 0.000 0.438 200 V N 1.015 120.887 119.914 -0.071 0.000 2.740 200 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 200 V C 0.966 177.052 176.094 -0.013 0.000 1.054 200 V CA 0.904 63.168 62.300 -0.059 0.000 1.106 200 V CB 0.817 32.591 31.823 -0.082 0.000 0.957 200 V HN 0.812 nan 8.190 nan 0.000 0.486 201 G N 3.089 111.885 108.800 -0.007 0.000 2.815 201 G HA2 0.640 4.600 3.960 -0.000 0.000 0.305 201 G HA3 0.640 4.600 3.960 -0.000 0.000 0.305 201 G C -1.338 173.567 174.900 0.009 0.000 1.277 201 G CA -0.154 44.953 45.100 0.010 0.000 0.795 201 G HN 0.715 nan 8.290 nan 0.000 0.528 202 D N -1.340 119.070 120.400 0.017 0.000 2.589 202 D HA 0.555 5.194 4.640 -0.000 0.000 0.268 202 D C 1.719 178.037 176.300 0.029 0.000 1.182 202 D CA 0.280 54.295 54.000 0.025 0.000 1.087 202 D CB 0.363 41.179 40.800 0.027 0.000 1.186 202 D HN 0.632 nan 8.370 nan 0.000 0.620 203 A N -0.366 122.477 122.820 0.040 0.000 2.084 203 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 203 A C 1.986 179.585 177.584 0.024 0.000 1.161 203 A CA 2.419 54.480 52.037 0.040 0.000 0.653 203 A CB -1.432 17.594 19.000 0.042 0.000 0.802 203 A HN 0.585 nan 8.150 nan 0.000 0.457 204 S N 0.019 115.730 115.700 0.017 0.000 2.442 204 S HA -0.082 4.388 4.470 -0.000 0.000 0.236 204 S C 1.658 176.255 174.600 -0.004 0.000 1.007 204 S CA 1.300 59.506 58.200 0.009 0.000 0.965 204 S CB -0.708 62.501 63.200 0.014 0.000 0.773 204 S HN 0.532 nan 8.310 nan 0.000 0.504 205 L N 0.417 121.633 121.223 -0.011 0.000 2.201 205 L HA 0.023 4.362 4.340 -0.000 0.000 0.212 205 L C 2.408 179.263 176.870 -0.026 0.000 1.105 205 L CA 0.769 55.582 54.840 -0.046 0.000 0.775 205 L CB -0.719 41.305 42.059 -0.058 0.000 0.913 205 L HN 0.339 nan 8.230 nan 0.000 0.440 206 L N 0.101 121.333 121.223 0.014 0.000 2.027 206 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 206 L C 2.714 179.600 176.870 0.027 0.000 1.074 206 L CA 1.378 56.248 54.840 0.050 0.000 0.745 206 L CB -0.542 41.552 42.059 0.059 0.000 0.898 206 L HN 0.239 nan 8.230 nan 0.000 0.433 207 K N 0.820 121.223 120.400 0.005 0.000 2.026 207 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 207 K C 2.154 178.734 176.600 -0.034 0.000 1.048 207 K CA 1.344 57.626 56.287 -0.008 0.000 0.929 207 K CB -0.108 32.388 32.500 -0.006 0.000 0.713 207 K HN 0.196 nan 8.250 nan 0.000 0.439 208 L N 0.462 121.655 121.223 -0.050 0.000 2.046 208 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 208 L C 2.471 179.261 176.870 -0.133 0.000 1.077 208 L CA 1.682 56.471 54.840 -0.085 0.000 0.747 208 L CB -0.816 41.178 42.059 -0.109 0.000 0.896 208 L HN 0.313 nan 8.230 nan 0.000 0.432 209 T N 0.441 114.917 114.554 -0.129 0.000 2.684 209 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 209 T C 1.823 176.393 174.700 -0.218 0.000 1.036 209 T CA 1.547 63.537 62.100 -0.183 0.000 1.148 209 T CB -0.322 68.507 68.868 -0.065 0.000 0.863 209 T HN 0.122 nan 8.240 nan 0.000 0.436 210 L N 1.426 122.590 121.223 -0.098 0.000 1.970 210 L HA -0.114 4.225 4.340 -0.000 0.000 0.212 210 L C 2.331 179.121 176.870 -0.134 0.000 1.071 210 L CA 1.911 56.701 54.840 -0.082 0.000 0.751 210 L CB -0.892 41.160 42.059 -0.012 0.000 0.889 210 L HN 0.268 nan 8.230 nan 0.000 0.432 211 E N -1.002 119.134 120.200 -0.107 0.000 2.086 211 E HA -0.291 4.059 4.350 -0.000 0.000 0.200 211 E C 2.173 178.682 176.600 -0.151 0.000 1.012 211 E CA 1.650 57.989 56.400 -0.102 0.000 0.812 211 E CB -0.164 29.492 29.700 -0.073 0.000 0.743 211 E HN 0.556 nan 8.360 nan 0.000 0.453 212 Q N -0.296 119.379 119.800 -0.209 0.000 2.084 212 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 212 Q C 2.173 177.944 176.000 -0.382 0.000 0.978 212 Q CA 1.361 57.002 55.803 -0.270 0.000 0.844 212 Q CB -0.335 28.210 28.738 -0.322 0.000 0.898 212 Q HN 0.286 nan 8.270 nan 0.000 0.426 213 A N 0.378 122.893 122.820 -0.508 0.000 1.858 213 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 213 A C 2.467 179.882 177.584 -0.283 0.000 1.190 213 A CA 1.587 53.262 52.037 -0.603 0.000 0.617 213 A CB -0.836 17.757 19.000 -0.679 0.000 0.827 213 A HN 0.196 nan 8.150 nan 0.000 0.443 214 V N 0.444 120.247 119.914 -0.185 0.000 2.282 214 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 214 V C 2.592 178.629 176.094 -0.095 0.000 1.057 214 V CA 2.611 64.851 62.300 -0.101 0.000 1.032 214 V CB -0.707 31.073 31.823 -0.071 0.000 0.645 214 V HN 0.718 nan 8.190 nan 0.000 0.447 215 K N -0.012 120.321 120.400 -0.113 0.000 2.032 215 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 215 K C 2.193 178.738 176.600 -0.091 0.000 1.048 215 K CA 1.761 57.995 56.287 -0.089 0.000 0.927 215 K CB -0.720 31.724 32.500 -0.093 0.000 0.712 215 K HN 0.489 nan 8.250 nan 0.000 0.441 216 G N 1.718 110.432 108.800 -0.143 0.000 2.446 216 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 216 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 216 G C 1.397 176.259 174.900 -0.064 0.000 1.168 216 G CA 1.062 46.087 45.100 -0.124 0.000 0.771 216 G HN 0.336 nan 8.290 nan 0.000 0.551 217 L N 1.412 122.599 121.223 -0.060 0.000 2.027 217 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 217 L C 2.262 179.125 176.870 -0.012 0.000 1.074 217 L CA 2.537 57.368 54.840 -0.014 0.000 0.745 217 L CB -1.188 40.870 42.059 -0.002 0.000 0.898 217 L HN 0.296 nan 8.230 nan 0.000 0.433 218 N N 0.017 118.703 118.700 -0.023 0.000 2.192 218 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 218 N C 1.251 176.754 175.510 -0.011 0.000 1.013 218 N CA 1.210 54.250 53.050 -0.016 0.000 0.863 218 N CB -0.214 38.260 38.487 -0.022 0.000 0.990 218 N HN 0.422 nan 8.380 nan 0.000 0.430 219 E N 0.790 120.981 120.200 -0.015 0.000 2.428 219 E HA -0.051 4.298 4.350 -0.000 0.000 0.199 219 E C 0.410 177.012 176.600 0.002 0.000 1.172 219 E CA 0.100 56.495 56.400 -0.007 0.000 0.941 219 E CB -1.025 28.669 29.700 -0.010 0.000 1.001 219 E HN 0.338 nan 8.360 nan 0.000 0.501 220 S N 0.000 115.702 115.700 0.003 0.000 2.498 220 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 220 S CA 0.000 58.206 58.200 0.010 0.000 1.107 220 S CB 0.000 63.206 63.200 0.009 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517