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 3bl5_1_D DATA FIRST_RESID 3 DATA SEQUENCE KEKAIVVFSG GQDSTTCLLW ALKEFEEVET VTFHYNQRHS QEVEVAKSIA DATA SEQUENCE EKLGVKNHLL DMSLLNQLAP NALTXXXXXX XXXXXXXXST FVPGRNLVFL DATA SEQUENCE SFASILAYQI GARHIITGVC EXXXXGYPDC RDEFVKSCNV TVNLAMEKPF DATA SEQUENCE VIHTPLMWLN KAETWKLADE LGALDFVKNN TLTCYNGIIA DGCGECPACH DATA SEQUENCE LRSKGYEEYM VMK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.661 176.600 0.101 0.000 0.988 3 K CA 0.000 56.320 56.287 0.056 0.000 0.838 3 K CB 0.000 32.528 32.500 0.046 0.000 1.064 4 E N 0.481 120.787 120.200 0.178 0.000 2.458 4 E HA 0.391 4.742 4.350 0.000 0.000 0.278 4 E C -1.253 175.466 176.600 0.199 0.000 1.004 4 E CA -1.086 55.426 56.400 0.187 0.000 0.823 4 E CB 1.874 31.722 29.700 0.245 0.000 1.396 4 E HN 0.267 nan 8.360 nan 0.000 0.463 5 K N 0.004 120.465 120.400 0.102 0.000 2.185 5 K HA 0.597 4.918 4.320 0.000 0.000 0.271 5 K C -1.115 175.455 176.600 -0.049 0.000 1.013 5 K CA -0.251 56.054 56.287 0.030 0.000 0.943 5 K CB 1.285 33.782 32.500 -0.003 0.000 0.998 5 K HN 0.569 nan 8.250 nan 0.000 0.468 6 A N 3.424 126.150 122.820 -0.157 0.000 2.422 6 A HA 0.509 4.830 4.320 0.000 0.000 0.302 6 A C -1.589 175.880 177.584 -0.190 0.000 1.041 6 A CA -0.732 51.110 52.037 -0.325 0.000 0.708 6 A CB 1.022 19.484 19.000 -0.898 0.000 1.257 6 A HN 0.623 nan 8.150 nan 0.000 0.414 7 I N 2.811 123.292 120.570 -0.148 0.000 2.355 7 I HA 0.530 4.700 4.170 0.000 0.000 0.288 7 I C -0.933 175.138 176.117 -0.078 0.000 0.999 7 I CA -0.544 60.693 61.300 -0.107 0.000 1.163 7 I CB 1.578 39.506 38.000 -0.120 0.000 1.316 7 I HN 0.323 nan 8.210 nan 0.000 0.454 8 V N 8.161 128.040 119.914 -0.058 0.000 2.383 8 V HA 0.279 4.399 4.120 0.000 0.000 0.275 8 V C 0.097 176.193 176.094 0.005 0.000 1.036 8 V CA -0.804 61.486 62.300 -0.016 0.000 0.889 8 V CB 1.333 33.138 31.823 -0.030 0.000 0.985 8 V HN 0.450 nan 8.190 nan 0.000 0.459 9 V N 6.810 126.733 119.914 0.016 0.000 2.403 9 V HA 0.131 4.251 4.120 0.000 0.000 0.265 9 V C -0.163 175.980 176.094 0.081 0.000 1.034 9 V CA 0.333 62.624 62.300 -0.014 0.000 1.036 9 V CB -0.034 31.813 31.823 0.039 0.000 1.032 9 V HN 0.630 nan 8.190 nan 0.000 0.478 10 F N 4.886 124.744 119.950 -0.155 0.000 2.480 10 F HA 0.587 5.114 4.527 0.000 0.000 0.329 10 F C 0.882 176.606 175.800 -0.126 0.000 1.091 10 F CA -0.618 57.316 58.000 -0.110 0.000 0.972 10 F CB 2.399 41.353 39.000 -0.077 0.000 1.150 10 F HN 0.432 nan 8.300 nan 0.000 0.467 11 S N 1.730 117.092 115.700 -0.563 0.000 2.649 11 S HA 0.359 4.830 4.470 0.000 0.000 0.246 11 S C 1.117 175.245 174.600 -0.787 0.000 1.057 11 S CA 0.274 58.136 58.200 -0.563 0.000 1.051 11 S CB 0.168 63.214 63.200 -0.257 0.000 1.018 11 S HN 1.805 nan 8.310 nan 0.000 0.569 12 G N 0.808 108.825 108.800 -1.306 0.000 2.157 12 G HA2 -0.083 3.877 3.960 0.000 0.000 0.248 12 G HA3 -0.083 3.877 3.960 0.000 0.000 0.248 12 G C 0.535 175.287 174.900 -0.246 0.000 0.979 12 G CA -0.029 44.621 45.100 -0.750 0.000 0.650 12 G HN 1.133 nan 8.290 nan 0.000 0.529 13 G N -1.276 107.413 108.800 -0.184 0.000 2.580 13 G HA2 0.490 4.450 3.960 0.000 0.000 0.278 13 G HA3 0.490 4.450 3.960 0.000 0.000 0.278 13 G C 0.786 175.641 174.900 -0.075 0.000 1.212 13 G CA 0.764 45.797 45.100 -0.110 0.000 0.939 13 G HN 0.375 nan 8.290 nan 0.000 0.513 14 Q N -0.776 118.947 119.800 -0.128 0.000 2.014 14 Q HA -0.197 4.143 4.340 0.000 0.000 0.207 14 Q C 1.925 177.828 176.000 -0.161 0.000 0.993 14 Q CA 2.474 58.153 55.803 -0.207 0.000 0.850 14 Q CB -0.187 28.346 28.738 -0.342 0.000 0.916 14 Q HN 0.692 nan 8.270 nan 0.000 0.417 15 D N -0.137 120.180 120.400 -0.139 0.000 2.137 15 D HA -0.189 4.452 4.640 0.000 0.000 0.193 15 D C 2.078 178.370 176.300 -0.013 0.000 0.993 15 D CA 2.269 56.211 54.000 -0.098 0.000 0.846 15 D CB -0.429 40.321 40.800 -0.084 0.000 0.990 15 D HN 0.386 nan 8.370 nan 0.000 0.448 16 S N -0.465 115.267 115.700 0.052 0.000 2.387 16 S HA -0.227 4.243 4.470 0.000 0.000 0.230 16 S C 2.054 176.804 174.600 0.251 0.000 1.035 16 S CA 1.795 60.099 58.200 0.173 0.000 1.014 16 S CB -1.060 62.294 63.200 0.256 0.000 0.836 16 S HN 0.192 nan 8.310 nan 0.000 0.466 17 T N 2.265 116.999 114.554 0.300 0.000 2.674 17 T HA -0.084 4.267 4.350 0.000 0.000 0.265 17 T C 2.048 176.788 174.700 0.067 0.000 1.039 17 T CA 1.962 64.207 62.100 0.241 0.000 1.150 17 T CB -1.067 67.934 68.868 0.223 0.000 0.864 17 T HN 0.598 nan 8.240 nan 0.000 0.427 18 T N 1.249 115.822 114.554 0.031 0.000 2.759 18 T HA -0.132 4.218 4.350 0.000 0.000 0.269 18 T C 2.279 177.028 174.700 0.083 0.000 1.042 18 T CA 1.088 63.206 62.100 0.030 0.000 1.140 18 T CB -0.751 68.084 68.868 -0.056 0.000 0.864 18 T HN 0.431 nan 8.240 nan 0.000 0.455 19 C N 0.885 120.217 119.300 0.054 0.000 2.425 19 C HA 0.042 4.503 4.460 0.000 0.000 0.277 19 C C 2.581 177.694 174.990 0.204 0.000 1.280 19 C CA 0.157 59.235 59.018 0.100 0.000 1.744 19 C CB -1.286 26.478 27.740 0.040 0.000 1.989 19 C HN 0.469 nan 8.230 nan 0.000 0.491 20 L N 0.591 121.847 121.223 0.056 0.000 2.027 20 L HA -0.022 4.318 4.340 0.000 0.000 0.206 20 L C 2.266 179.157 176.870 0.034 0.000 1.074 20 L CA 1.796 56.610 54.840 -0.044 0.000 0.745 20 L CB -0.918 40.918 42.059 -0.371 0.000 0.898 20 L HN 0.284 nan 8.230 nan 0.000 0.433 21 L N -1.842 119.424 121.223 0.071 0.000 2.042 21 L HA -0.251 4.089 4.340 0.000 0.000 0.210 21 L C 2.439 179.381 176.870 0.120 0.000 1.076 21 L CA 1.859 56.754 54.840 0.091 0.000 0.749 21 L CB -0.818 41.320 42.059 0.132 0.000 0.893 21 L HN 0.538 nan 8.230 nan 0.000 0.432 22 W N 0.782 122.084 121.300 0.003 0.000 2.363 22 W HA -0.203 4.457 4.660 0.000 0.000 0.296 22 W C 2.398 178.938 176.519 0.034 0.000 1.212 22 W CA 1.556 58.907 57.345 0.010 0.000 1.260 22 W CB -0.050 29.418 29.460 0.014 0.000 1.131 22 W HN 0.085 nan 8.180 nan 0.000 0.530 23 A N 0.183 123.116 122.820 0.188 0.000 2.014 23 A HA -0.094 4.226 4.320 0.000 0.000 0.218 23 A C 1.999 179.583 177.584 0.000 0.000 1.163 23 A CA 1.366 53.449 52.037 0.077 0.000 0.652 23 A CB -0.904 18.239 19.000 0.239 0.000 0.808 23 A HN 0.405 nan 8.150 nan 0.000 0.449 24 L N -0.710 120.491 121.223 -0.038 0.000 2.191 24 L HA -0.144 4.196 4.340 0.000 0.000 0.212 24 L C 1.561 178.362 176.870 -0.115 0.000 1.103 24 L CA 1.622 56.430 54.840 -0.054 0.000 0.769 24 L CB -0.140 41.891 42.059 -0.046 0.000 0.908 24 L HN 0.472 nan 8.230 nan 0.000 0.438 25 K N -2.195 118.075 120.400 -0.217 0.000 2.514 25 K HA 0.169 4.490 4.320 0.000 0.000 0.207 25 K C 0.845 177.186 176.600 -0.431 0.000 1.035 25 K CA 0.079 56.212 56.287 -0.257 0.000 1.113 25 K CB 0.345 32.726 32.500 -0.198 0.000 0.846 25 K HN -0.061 nan 8.250 nan 0.000 0.491 26 E N -0.046 119.785 120.200 -0.615 0.000 2.391 26 E HA 0.268 4.618 4.350 0.000 0.000 0.206 26 E C -0.553 175.368 176.600 -1.131 0.000 0.851 26 E CA 0.403 56.174 56.400 -1.049 0.000 1.059 26 E CB 0.386 29.042 29.700 -1.741 0.000 1.065 26 E HN 0.251 nan 8.360 nan 0.000 0.512 27 F N 0.406 120.165 119.950 -0.319 0.000 2.593 27 F HA 0.346 4.873 4.527 0.000 0.000 0.320 27 F C 1.486 177.206 175.800 -0.133 0.000 1.060 27 F CA -0.920 56.964 58.000 -0.194 0.000 0.940 27 F CB 1.108 40.015 39.000 -0.155 0.000 1.268 27 F HN -0.346 nan 8.300 nan 0.000 0.475 28 E N 0.180 120.439 120.200 0.099 0.000 2.021 28 E HA -0.032 4.318 4.350 0.000 0.000 0.189 28 E C -0.133 176.494 176.600 0.045 0.000 0.980 28 E CA 0.904 57.327 56.400 0.038 0.000 0.803 28 E CB -0.063 29.651 29.700 0.022 0.000 0.766 28 E HN 0.612 nan 8.360 nan 0.000 0.449 29 E N 1.160 121.398 120.200 0.063 0.000 2.167 29 E HA 0.331 4.681 4.350 0.000 0.000 0.284 29 E C -1.019 175.591 176.600 0.018 0.000 1.016 29 E CA -0.240 56.180 56.400 0.033 0.000 0.817 29 E CB 1.737 31.453 29.700 0.027 0.000 1.080 29 E HN -0.174 nan 8.360 nan 0.000 0.397 30 V N 3.888 123.801 119.914 -0.001 0.000 2.588 30 V HA 0.349 4.469 4.120 0.000 0.000 0.304 30 V C -0.327 175.754 176.094 -0.022 0.000 1.042 30 V CA -0.671 61.611 62.300 -0.029 0.000 0.877 30 V CB 2.022 33.830 31.823 -0.025 0.000 0.996 30 V HN 0.675 nan 8.190 nan 0.000 0.425 31 E N 1.352 121.537 120.200 -0.025 0.000 2.392 31 E HA 0.758 5.109 4.350 0.000 0.000 0.269 31 E C -0.957 175.645 176.600 0.004 0.000 0.924 31 E CA -0.718 55.694 56.400 0.021 0.000 0.784 31 E CB 2.778 32.527 29.700 0.081 0.000 1.292 31 E HN 0.829 nan 8.360 nan 0.000 0.447 32 T N -2.184 112.407 114.554 0.063 0.000 2.907 32 T HA 0.698 5.048 4.350 0.000 0.000 0.292 32 T C -0.608 174.132 174.700 0.065 0.000 1.043 32 T CA -0.814 61.315 62.100 0.047 0.000 1.003 32 T CB 1.188 70.095 68.868 0.066 0.000 1.084 32 T HN 0.236 nan 8.240 nan 0.000 0.483 33 V N -0.183 119.698 119.914 -0.056 0.000 2.604 33 V HA 0.846 4.966 4.120 0.000 0.000 0.305 33 V C -0.343 175.534 176.094 -0.362 0.000 1.043 33 V CA -0.753 61.410 62.300 -0.229 0.000 0.888 33 V CB 1.481 33.052 31.823 -0.420 0.000 0.995 33 V HN 1.110 nan 8.190 nan 0.000 0.429 34 T N 4.465 118.774 114.554 -0.408 0.000 2.848 34 T HA 0.694 5.044 4.350 0.000 0.000 0.285 34 T C -0.958 173.430 174.700 -0.520 0.000 0.995 34 T CA -0.069 61.785 62.100 -0.410 0.000 0.970 34 T CB 1.087 69.841 68.868 -0.190 0.000 0.976 34 T HN 0.431 nan 8.240 nan 0.000 0.441 35 F N 4.002 123.762 119.950 -0.316 0.000 2.408 35 F HA 0.564 5.091 4.527 0.000 0.000 0.344 35 F C 0.925 176.469 175.800 -0.426 0.000 1.112 35 F CA -0.615 57.115 58.000 -0.451 0.000 1.096 35 F CB 0.834 39.462 39.000 -0.620 0.000 1.129 35 F HN 0.744 nan 8.300 nan 0.000 0.486 36 H N -0.187 118.715 119.070 -0.280 0.000 3.476 36 H HA 0.676 5.232 4.556 0.000 0.000 0.317 36 H C -2.126 172.775 175.328 -0.712 0.000 1.674 36 H CA -1.797 54.032 56.048 -0.364 0.000 1.247 36 H CB 0.890 30.566 29.762 -0.145 0.000 1.740 36 H HN 0.395 nan 8.280 nan 0.000 0.667 37 Y N 0.073 120.632 120.300 0.432 0.000 2.359 37 Y HA 0.238 4.788 4.550 0.000 0.000 0.336 37 Y C 0.549 176.554 175.900 0.174 0.000 1.098 37 Y CA -0.210 58.046 58.100 0.261 0.000 1.272 37 Y CB 0.773 39.300 38.460 0.112 0.000 1.112 37 Y HN 1.085 nan 8.280 nan 0.000 0.481 38 N N 1.029 119.908 118.700 0.297 0.000 3.868 38 N HA -0.266 4.474 4.740 0.000 0.000 0.231 38 N C -0.618 174.855 175.510 -0.063 0.000 0.341 38 N CA 2.078 55.202 53.050 0.123 0.000 2.585 38 N CB -0.753 37.800 38.487 0.111 0.000 1.514 38 N HN 0.582 nan 8.380 nan 0.000 0.328 39 Q N 1.945 121.698 119.800 -0.080 0.000 2.323 39 Q HA 0.403 4.743 4.340 0.000 0.000 0.257 39 Q C -0.206 175.478 176.000 -0.528 0.000 1.022 39 Q CA -0.219 55.489 55.803 -0.158 0.000 0.919 39 Q CB 0.629 29.460 28.738 0.156 0.000 1.220 39 Q HN 0.432 nan 8.270 nan 0.000 0.427 40 R N 3.100 123.034 120.500 -0.944 0.000 4.160 40 R HA -0.005 4.335 4.340 0.000 0.000 0.216 40 R C -0.566 175.208 176.300 -0.875 0.000 2.009 40 R CA 0.103 55.658 56.100 -0.909 0.000 1.664 40 R CB -0.829 29.069 30.300 -0.671 0.000 1.216 40 R HN 0.647 nan 8.270 nan 0.000 0.648 41 H N -1.437 117.555 119.070 -0.129 0.000 2.651 41 H HA 0.188 4.744 4.556 0.000 0.000 0.241 41 H C -0.220 175.079 175.328 -0.047 0.000 1.225 41 H CA -0.430 55.577 56.048 -0.069 0.000 0.942 41 H CB 0.538 30.269 29.762 -0.053 0.000 1.996 41 H HN 0.085 nan 8.280 nan 0.000 0.600 42 S N 1.501 117.193 115.700 -0.014 0.000 2.646 42 S HA 0.057 4.527 4.470 0.000 0.000 0.276 42 S C 1.426 176.027 174.600 0.002 0.000 1.222 42 S CA -0.615 57.590 58.200 0.009 0.000 1.014 42 S CB 1.333 64.542 63.200 0.015 0.000 0.991 42 S HN 0.496 nan 8.310 nan 0.000 0.533 43 Q N 1.205 121.009 119.800 0.005 0.000 2.431 43 Q HA 0.055 4.395 4.340 0.000 0.000 0.210 43 Q C 0.087 176.070 176.000 -0.028 0.000 0.958 43 Q CA 0.820 56.620 55.803 -0.007 0.000 0.957 43 Q CB -0.075 28.662 28.738 -0.002 0.000 1.007 43 Q HN 0.678 nan 8.270 nan 0.000 0.511 44 E N 0.612 120.793 120.200 -0.033 0.000 2.134 44 E HA -0.023 4.327 4.350 0.000 0.000 0.194 44 E C 1.847 178.384 176.600 -0.105 0.000 0.937 44 E CA 0.926 57.285 56.400 -0.067 0.000 0.874 44 E CB -0.287 29.390 29.700 -0.038 0.000 0.853 44 E HN 0.138 nan 8.360 nan 0.000 0.471 45 V N 1.040 120.910 119.914 -0.073 0.000 2.594 45 V HA -0.218 3.902 4.120 0.000 0.000 0.253 45 V C 1.788 177.839 176.094 -0.072 0.000 1.069 45 V CA 1.888 64.138 62.300 -0.082 0.000 1.082 45 V CB 0.003 31.786 31.823 -0.067 0.000 0.680 45 V HN 0.133 nan 8.190 nan 0.000 0.469 46 E N 0.107 120.276 120.200 -0.052 0.000 2.028 46 E HA -0.115 4.236 4.350 0.000 0.000 0.191 46 E C 2.123 178.707 176.600 -0.027 0.000 0.988 46 E CA 1.887 58.272 56.400 -0.024 0.000 0.799 46 E CB -0.491 29.206 29.700 -0.005 0.000 0.755 46 E HN 0.495 nan 8.360 nan 0.000 0.447 47 V N 0.971 120.853 119.914 -0.053 0.000 2.332 47 V HA -0.287 3.833 4.120 0.000 0.000 0.248 47 V C 2.265 178.317 176.094 -0.071 0.000 1.055 47 V CA 1.818 64.082 62.300 -0.060 0.000 1.038 47 V CB -1.029 30.736 31.823 -0.096 0.000 0.651 47 V HN 0.361 nan 8.190 nan 0.000 0.450 48 A N 0.243 122.959 122.820 -0.173 0.000 1.845 48 A HA -0.233 4.088 4.320 0.000 0.000 0.215 48 A C 2.292 179.922 177.584 0.077 0.000 1.195 48 A CA 2.008 53.889 52.037 -0.261 0.000 0.616 48 A CB -0.523 18.221 19.000 -0.428 0.000 0.832 48 A HN 0.513 nan 8.150 nan 0.000 0.443 49 K N -0.097 120.323 120.400 0.033 0.000 2.160 49 K HA -0.151 4.169 4.320 0.000 0.000 0.206 49 K C 2.417 179.075 176.600 0.097 0.000 1.047 49 K CA 1.419 57.749 56.287 0.071 0.000 0.930 49 K CB -0.325 32.191 32.500 0.027 0.000 0.720 49 K HN 0.494 nan 8.250 nan 0.000 0.450 50 S N 1.481 117.233 115.700 0.085 0.000 2.344 50 S HA -0.117 4.353 4.470 0.000 0.000 0.217 50 S C 2.046 176.745 174.600 0.165 0.000 1.033 50 S CA 0.925 59.185 58.200 0.100 0.000 1.017 50 S CB -0.247 62.996 63.200 0.072 0.000 0.941 50 S HN 0.216 nan 8.310 nan 0.000 0.430 51 I N 2.061 122.762 120.570 0.219 0.000 2.194 51 I HA -0.228 3.942 4.170 0.000 0.000 0.246 51 I C 2.815 179.112 176.117 0.300 0.000 1.093 51 I CA 1.124 62.624 61.300 0.334 0.000 1.355 51 I CB -0.769 37.465 38.000 0.391 0.000 1.046 51 I HN 0.428 nan 8.210 nan 0.000 0.413 52 A N 0.618 123.612 122.820 0.289 0.000 1.842 52 A HA -0.290 4.030 4.320 0.000 0.000 0.217 52 A C 2.348 179.992 177.584 0.100 0.000 1.206 52 A CA 1.996 54.130 52.037 0.161 0.000 0.630 52 A CB -0.865 18.244 19.000 0.182 0.000 0.839 52 A HN 0.405 nan 8.150 nan 0.000 0.447 53 E N 0.040 120.296 120.200 0.094 0.000 2.086 53 E HA -0.272 4.078 4.350 0.000 0.000 0.205 53 E C 2.043 178.677 176.600 0.057 0.000 1.027 53 E CA 1.811 58.247 56.400 0.060 0.000 0.830 53 E CB -0.304 29.431 29.700 0.058 0.000 0.751 53 E HN 0.490 nan 8.360 nan 0.000 0.456 54 K N -0.031 120.425 120.400 0.094 0.000 2.032 54 K HA -0.200 4.120 4.320 0.000 0.000 0.218 54 K C 1.654 178.256 176.600 0.005 0.000 1.054 54 K CA 1.590 57.923 56.287 0.077 0.000 0.941 54 K CB -0.531 32.081 32.500 0.187 0.000 0.720 54 K HN 0.195 nan 8.250 nan 0.000 0.449 55 L N -1.691 119.539 121.223 0.012 0.000 3.048 55 L HA 0.430 4.771 4.340 0.000 0.000 0.234 55 L C 0.651 177.503 176.870 -0.029 0.000 1.318 55 L CA 0.008 54.820 54.840 -0.047 0.000 1.109 55 L CB 0.417 42.426 42.059 -0.083 0.000 1.480 55 L HN 0.356 nan 8.230 nan 0.000 0.495 56 G N 0.518 109.309 108.800 -0.016 0.000 2.622 56 G HA2 -0.208 3.752 3.960 0.000 0.000 0.307 56 G HA3 -0.208 3.752 3.960 0.000 0.000 0.307 56 G C 0.341 175.235 174.900 -0.010 0.000 1.226 56 G CA 1.656 46.748 45.100 -0.014 0.000 0.997 56 G HN 2.080 nan 8.290 nan 0.000 0.551 57 V N -2.937 116.967 119.914 -0.017 0.000 3.914 57 V HA -0.158 3.963 4.120 0.000 0.000 0.523 57 V C 0.586 176.679 176.094 -0.002 0.000 0.683 57 V CA 1.788 64.079 62.300 -0.015 0.000 2.047 57 V CB -1.444 30.354 31.823 -0.041 0.000 2.437 57 V HN 1.234 nan 8.190 nan 0.000 0.515 58 K N 3.356 123.757 120.400 0.001 0.000 2.285 58 K HA 0.305 4.626 4.320 0.000 0.000 0.255 58 K C 0.450 177.059 176.600 0.016 0.000 1.000 58 K CA 0.511 56.785 56.287 -0.022 0.000 0.887 58 K CB 0.199 32.665 32.500 -0.057 0.000 0.997 58 K HN 1.038 nan 8.250 nan 0.000 0.510 59 N N 0.983 119.667 118.700 -0.027 0.000 2.653 59 N HA 0.064 4.804 4.740 0.000 0.000 0.261 59 N C -1.248 174.258 175.510 -0.006 0.000 1.216 59 N CA -0.278 52.802 53.050 0.049 0.000 0.784 59 N CB 0.488 39.022 38.487 0.078 0.000 1.327 59 N HN 0.477 nan 8.380 nan 0.000 0.539 60 H N 2.069 121.119 119.070 -0.035 0.000 2.671 60 H HA 0.329 4.885 4.556 0.000 0.000 0.372 60 H C -0.194 175.085 175.328 -0.083 0.000 1.227 60 H CA -0.143 55.878 56.048 -0.046 0.000 1.426 60 H CB 1.586 31.316 29.762 -0.053 0.000 1.480 60 H HN 0.292 nan 8.280 nan 0.000 0.611 61 L N 2.201 123.457 121.223 0.054 0.000 2.381 61 L HA 0.280 4.621 4.340 0.000 0.000 0.268 61 L C -1.056 175.760 176.870 -0.090 0.000 0.997 61 L CA -0.933 53.887 54.840 -0.032 0.000 0.818 61 L CB 2.036 44.157 42.059 0.103 0.000 1.310 61 L HN 0.225 nan 8.230 nan 0.000 0.416 62 L N 2.134 123.206 121.223 -0.252 0.000 2.381 62 L HA 0.354 4.695 4.340 0.000 0.000 0.274 62 L C -0.548 176.062 176.870 -0.434 0.000 0.988 62 L CA -0.350 54.412 54.840 -0.130 0.000 0.824 62 L CB 1.622 43.799 42.059 0.197 0.000 1.263 62 L HN 0.480 nan 8.230 nan 0.000 0.410 63 D N 4.179 124.385 120.400 -0.324 0.000 2.402 63 D HA 0.138 4.778 4.640 0.000 0.000 0.235 63 D C 0.637 176.830 176.300 -0.178 0.000 1.226 63 D CA -0.180 53.633 54.000 -0.312 0.000 0.918 63 D CB 0.768 41.583 40.800 0.025 0.000 1.043 63 D HN 0.205 nan 8.370 nan 0.000 0.506 64 M N 2.134 121.538 119.600 -0.326 0.000 2.571 64 M HA 0.002 4.482 4.480 0.000 0.000 0.235 64 M C 1.753 178.051 176.300 -0.003 0.000 1.216 64 M CA 0.020 55.159 55.300 -0.269 0.000 0.979 64 M CB -1.032 31.360 32.600 -0.347 0.000 1.616 64 M HN 0.277 nan 8.290 nan 0.000 0.469 65 S N 0.732 116.516 115.700 0.139 0.000 2.370 65 S HA -0.162 4.308 4.470 0.000 0.000 0.226 65 S C 1.808 176.511 174.600 0.172 0.000 1.033 65 S CA 0.946 59.375 58.200 0.382 0.000 1.011 65 S CB -0.894 62.471 63.200 0.275 0.000 0.852 65 S HN 0.661 nan 8.310 nan 0.000 0.457 66 L N 0.508 121.779 121.223 0.080 0.000 2.447 66 L HA 0.063 4.403 4.340 0.000 0.000 0.225 66 L C 2.081 178.945 176.870 -0.010 0.000 1.148 66 L CA 0.846 55.705 54.840 0.032 0.000 0.808 66 L CB -0.297 41.779 42.059 0.029 0.000 0.928 66 L HN 0.314 nan 8.230 nan 0.000 0.448 67 L N 0.213 121.422 121.223 -0.024 0.000 2.456 67 L HA -0.099 4.242 4.340 0.000 0.000 0.224 67 L C 1.849 178.665 176.870 -0.090 0.000 1.148 67 L CA 1.299 56.080 54.840 -0.099 0.000 0.825 67 L CB -0.741 41.222 42.059 -0.160 0.000 0.937 67 L HN 0.347 nan 8.230 nan 0.000 0.450 68 N N -0.638 118.034 118.700 -0.047 0.000 2.461 68 N HA -0.089 4.652 4.740 0.000 0.000 0.188 68 N C 1.372 176.838 175.510 -0.073 0.000 1.134 68 N CA 0.349 53.352 53.050 -0.077 0.000 0.878 68 N CB 0.093 38.536 38.487 -0.075 0.000 0.972 68 N HN 0.599 nan 8.380 nan 0.000 0.456 69 Q N 0.288 120.052 119.800 -0.059 0.000 2.226 69 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 69 Q C 1.584 177.541 176.000 -0.072 0.000 0.975 69 Q CA 0.802 56.574 55.803 -0.052 0.000 0.866 69 Q CB 0.039 28.754 28.738 -0.040 0.000 0.915 69 Q HN 0.402 nan 8.270 nan 0.000 0.440 70 L N -0.095 121.067 121.223 -0.102 0.000 2.509 70 L HA 0.172 4.512 4.340 0.000 0.000 0.222 70 L C 0.832 177.608 176.870 -0.158 0.000 1.123 70 L CA -0.614 54.147 54.840 -0.131 0.000 0.856 70 L CB -0.134 41.825 42.059 -0.165 0.000 0.985 70 L HN 0.006 nan 8.230 nan 0.000 0.456 71 A N 0.697 123.432 122.820 -0.142 0.000 2.511 71 A HA 0.211 4.532 4.320 0.000 0.000 0.242 71 A C -1.500 176.030 177.584 -0.090 0.000 1.069 71 A CA -0.979 50.976 52.037 -0.136 0.000 0.763 71 A CB 0.030 18.968 19.000 -0.104 0.000 1.001 71 A HN -0.028 nan 8.150 nan 0.000 0.498 72 P HA -0.312 nan 4.420 nan 0.000 0.211 72 P C 1.338 178.625 177.300 -0.022 0.000 0.906 72 P CA 1.968 65.053 63.100 -0.025 0.000 1.017 72 P CB -0.194 31.524 31.700 0.030 0.000 0.717 73 N N -0.091 118.602 118.700 -0.011 0.000 2.405 73 N HA -0.176 4.564 4.740 0.000 0.000 0.189 73 N C 1.272 176.769 175.510 -0.021 0.000 1.021 73 N CA 1.895 54.937 53.050 -0.013 0.000 0.891 73 N CB -1.043 37.438 38.487 -0.010 0.000 0.955 73 N HN 0.172 nan 8.380 nan 0.000 0.443 74 A N 0.306 123.108 122.820 -0.030 0.000 2.235 74 A HA 0.192 4.512 4.320 0.000 0.000 0.208 74 A C 1.840 179.406 177.584 -0.030 0.000 1.172 74 A CA -0.063 51.955 52.037 -0.032 0.000 0.786 74 A CB -0.379 18.596 19.000 -0.042 0.000 0.804 74 A HN 0.291 nan 8.150 nan 0.000 0.479 75 L N 0.882 122.087 121.223 -0.030 0.000 2.688 75 L HA 0.165 4.505 4.340 0.000 0.000 0.234 75 L C 0.356 177.214 176.870 -0.020 0.000 1.192 75 L CA 0.295 55.119 54.840 -0.028 0.000 0.984 75 L CB -0.481 41.559 42.059 -0.031 0.000 1.232 75 L HN 0.529 nan 8.230 nan 0.000 0.465 92 T N -1.016 113.590 114.554 0.086 0.000 3.403 92 T HA 0.394 4.745 4.350 0.000 0.000 0.308 92 T C 0.036 174.764 174.700 0.046 0.000 0.952 92 T CA -0.503 61.614 62.100 0.028 0.000 0.970 92 T CB -0.594 68.257 68.868 -0.029 0.000 1.189 92 T HN 0.367 nan 8.240 nan 0.000 0.528 93 F N 1.451 121.345 119.950 -0.094 0.000 2.371 93 F HA 0.819 5.346 4.527 0.000 0.000 0.329 93 F C -0.945 174.792 175.800 -0.106 0.000 1.107 93 F CA -1.323 56.612 58.000 -0.107 0.000 1.137 93 F CB 1.243 40.184 39.000 -0.098 0.000 1.214 93 F HN -0.129 nan 8.300 nan 0.000 0.536 94 V N 4.987 124.521 119.914 -0.634 0.000 2.334 94 V HA 0.327 4.447 4.120 0.000 0.000 0.281 94 V C -1.999 173.627 176.094 -0.781 0.000 1.016 94 V CA -1.905 59.957 62.300 -0.730 0.000 0.832 94 V CB 1.016 32.591 31.823 -0.412 0.000 0.999 94 V HN 0.693 nan 8.190 nan 0.000 0.439 95 P HA 0.105 nan 4.420 nan 0.000 0.268 95 P C 0.705 177.856 177.300 -0.248 0.000 1.205 95 P CA 0.753 63.624 63.100 -0.383 0.000 0.771 95 P CB 0.848 32.404 31.700 -0.240 0.000 0.858 96 G N 3.699 112.403 108.800 -0.161 0.000 2.386 96 G HA2 -0.300 3.660 3.960 0.000 0.000 0.295 96 G HA3 -0.300 3.660 3.960 0.000 0.000 0.295 96 G C 0.985 175.708 174.900 -0.296 0.000 0.979 96 G CA 0.609 45.558 45.100 -0.253 0.000 1.193 96 G HN 0.811 nan 8.290 nan 0.000 0.508 97 R N -0.834 119.472 120.500 -0.324 0.000 2.240 97 R HA 0.077 4.417 4.340 0.000 0.000 0.203 97 R C 1.842 177.813 176.300 -0.549 0.000 1.011 97 R CA 0.695 56.495 56.100 -0.500 0.000 1.007 97 R CB -0.192 29.743 30.300 -0.607 0.000 0.911 97 R HN 0.274 nan 8.270 nan 0.000 0.468 98 N N 1.658 120.215 118.700 -0.238 0.000 2.205 98 N HA -0.156 4.584 4.740 0.000 0.000 0.186 98 N C 1.688 177.274 175.510 0.126 0.000 1.015 98 N CA 0.951 54.029 53.050 0.047 0.000 0.862 98 N CB -0.133 38.454 38.487 0.166 0.000 0.986 98 N HN 0.284 nan 8.380 nan 0.000 0.429 99 L N 0.526 121.790 121.223 0.070 0.000 1.990 99 L HA -0.204 4.136 4.340 0.000 0.000 0.213 99 L C 1.937 178.847 176.870 0.066 0.000 1.072 99 L CA 1.248 56.233 54.840 0.242 0.000 0.755 99 L CB -0.277 41.847 42.059 0.108 0.000 0.889 99 L HN -0.051 nan 8.230 nan 0.000 0.432 100 V N -0.352 119.470 119.914 -0.152 0.000 2.343 100 V HA -0.310 3.810 4.120 0.000 0.000 0.247 100 V C 2.301 178.275 176.094 -0.199 0.000 1.051 100 V CA 1.883 64.044 62.300 -0.231 0.000 1.036 100 V CB -0.753 30.739 31.823 -0.551 0.000 0.654 100 V HN 0.296 nan 8.190 nan 0.000 0.451 101 F N -0.071 119.728 119.950 -0.251 0.000 2.134 101 F HA -0.099 4.428 4.527 0.000 0.000 0.299 101 F C 2.155 178.000 175.800 0.075 0.000 1.097 101 F CA 1.056 58.858 58.000 -0.331 0.000 1.264 101 F CB -1.026 37.804 39.000 -0.284 0.000 1.001 101 F HN 0.061 nan 8.300 nan 0.000 0.479 102 L N -1.331 120.063 121.223 0.284 0.000 2.093 102 L HA -0.181 4.159 4.340 0.000 0.000 0.208 102 L C 2.487 179.448 176.870 0.153 0.000 1.085 102 L CA 1.043 56.004 54.840 0.202 0.000 0.755 102 L CB -0.887 41.254 42.059 0.137 0.000 0.904 102 L HN 0.042 nan 8.230 nan 0.000 0.435 103 S N -0.141 115.663 115.700 0.173 0.000 2.353 103 S HA -0.171 4.299 4.470 0.000 0.000 0.222 103 S C 1.845 176.551 174.600 0.178 0.000 1.035 103 S CA 1.602 59.891 58.200 0.149 0.000 1.025 103 S CB -0.388 62.929 63.200 0.195 0.000 0.902 103 S HN 0.269 nan 8.310 nan 0.000 0.440 104 F N 1.450 121.425 119.950 0.041 0.000 2.146 104 F HA -0.076 4.452 4.527 0.000 0.000 0.298 104 F C 2.583 178.448 175.800 0.110 0.000 1.096 104 F CA 0.661 58.716 58.000 0.091 0.000 1.275 104 F CB -0.373 38.727 39.000 0.165 0.000 1.008 104 F HN 0.195 nan 8.300 nan 0.000 0.480 105 A N -0.879 122.156 122.820 0.358 0.000 2.019 105 A HA -0.162 4.158 4.320 0.000 0.000 0.219 105 A C 2.249 179.800 177.584 -0.056 0.000 1.164 105 A CA 2.007 54.135 52.037 0.151 0.000 0.644 105 A CB -0.806 18.290 19.000 0.160 0.000 0.805 105 A HN 0.314 nan 8.150 nan 0.000 0.449 106 S N -0.512 115.117 115.700 -0.118 0.000 2.395 106 S HA 0.037 4.507 4.470 0.000 0.000 0.225 106 S C 1.747 176.178 174.600 -0.281 0.000 1.027 106 S CA 0.986 58.953 58.200 -0.388 0.000 0.965 106 S CB -0.333 62.631 63.200 -0.394 0.000 0.812 106 S HN 0.564 nan 8.310 nan 0.000 0.482 107 I N 1.575 122.056 120.570 -0.150 0.000 2.252 107 I HA -0.119 4.051 4.170 0.000 0.000 0.245 107 I C 2.369 178.461 176.117 -0.040 0.000 1.102 107 I CA 0.747 61.971 61.300 -0.128 0.000 1.385 107 I CB -0.271 37.581 38.000 -0.246 0.000 1.064 107 I HN 0.282 nan 8.210 nan 0.000 0.414 108 L N 1.466 122.652 121.223 -0.061 0.000 1.989 108 L HA -0.219 4.121 4.340 0.000 0.000 0.211 108 L C 2.755 179.587 176.870 -0.062 0.000 1.071 108 L CA 2.482 57.281 54.840 -0.067 0.000 0.749 108 L CB -1.063 40.935 42.059 -0.102 0.000 0.890 108 L HN 0.243 nan 8.230 nan 0.000 0.431 109 A N -0.541 122.219 122.820 -0.100 0.000 1.884 109 A HA -0.356 3.965 4.320 0.000 0.000 0.219 109 A C 2.217 179.855 177.584 0.089 0.000 1.197 109 A CA 2.138 54.127 52.037 -0.081 0.000 0.637 109 A CB -1.413 17.448 19.000 -0.232 0.000 0.827 109 A HN 0.660 nan 8.150 nan 0.000 0.450 110 Y N 0.585 120.913 120.300 0.047 0.000 2.114 110 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 110 Y C 2.636 178.584 175.900 0.080 0.000 1.165 110 Y CA 2.498 60.727 58.100 0.215 0.000 1.148 110 Y CB -0.283 38.325 38.460 0.248 0.000 0.972 110 Y HN 0.373 nan 8.280 nan 0.000 0.504 111 Q N 0.392 120.393 119.800 0.336 0.000 2.050 111 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 111 Q C 2.296 178.330 176.000 0.058 0.000 0.980 111 Q CA 2.048 57.970 55.803 0.198 0.000 0.840 111 Q CB -0.780 28.038 28.738 0.132 0.000 0.898 111 Q HN 0.841 nan 8.270 nan 0.000 0.424 112 I N -2.239 118.344 120.570 0.021 0.000 3.680 112 I HA 0.281 4.451 4.170 0.000 0.000 0.306 112 I C 0.548 176.656 176.117 -0.014 0.000 1.260 112 I CA 0.522 61.823 61.300 0.002 0.000 1.201 112 I CB -0.765 37.217 38.000 -0.030 0.000 1.009 112 I HN 0.159 nan 8.210 nan 0.000 0.467 113 G N 1.841 110.620 108.800 -0.036 0.000 2.359 113 G HA2 -0.100 3.861 3.960 0.000 0.000 0.298 113 G HA3 -0.100 3.861 3.960 0.000 0.000 0.298 113 G C 0.042 174.924 174.900 -0.030 0.000 1.030 113 G CA 0.196 45.258 45.100 -0.063 0.000 1.149 113 G HN 1.043 nan 8.290 nan 0.000 0.512 114 A N 0.113 122.940 122.820 0.011 0.000 2.350 114 A HA 0.878 5.199 4.320 0.000 0.000 0.324 114 A C 0.908 178.533 177.584 0.068 0.000 1.118 114 A CA 0.071 52.107 52.037 -0.002 0.000 0.783 114 A CB 1.270 20.248 19.000 -0.037 0.000 1.236 114 A HN 0.471 nan 8.150 nan 0.000 0.457 115 R N 0.340 120.787 120.500 -0.088 0.000 2.146 115 R HA 0.053 4.394 4.340 0.000 0.000 0.206 115 R C -0.342 175.844 176.300 -0.189 0.000 1.049 115 R CA 0.417 56.428 56.100 -0.147 0.000 1.029 115 R CB -0.010 30.017 30.300 -0.455 0.000 0.949 115 R HN 0.851 nan 8.270 nan 0.000 0.471 116 H N 0.592 119.722 119.070 0.101 0.000 2.562 116 H HA 0.273 4.829 4.556 0.000 0.000 0.314 116 H C -0.395 174.910 175.328 -0.039 0.000 1.079 116 H CA -0.195 55.889 56.048 0.060 0.000 1.349 116 H CB 1.193 30.799 29.762 -0.261 0.000 1.432 116 H HN 0.096 nan 8.280 nan 0.000 0.479 117 I N 5.105 125.770 120.570 0.159 0.000 2.390 117 I HA 0.158 4.328 4.170 0.000 0.000 0.283 117 I C -0.308 175.889 176.117 0.134 0.000 1.016 117 I CA -0.635 60.695 61.300 0.049 0.000 1.151 117 I CB 0.924 38.906 38.000 -0.029 0.000 1.293 117 I HN 0.247 nan 8.210 nan 0.000 0.458 118 I N 5.020 125.644 120.570 0.090 0.000 2.428 118 I HA 0.456 4.626 4.170 0.000 0.000 0.296 118 I C 0.434 176.602 176.117 0.086 0.000 0.985 118 I CA 0.041 61.426 61.300 0.143 0.000 1.260 118 I CB 1.833 39.946 38.000 0.187 0.000 1.389 118 I HN 0.447 nan 8.210 nan 0.000 0.484 119 T N 2.709 117.303 114.554 0.066 0.000 2.956 119 T HA 0.510 4.860 4.350 0.000 0.000 0.312 119 T C 0.753 175.456 174.700 0.004 0.000 1.151 119 T CA -0.377 61.751 62.100 0.047 0.000 1.024 119 T CB 1.313 70.218 68.868 0.062 0.000 1.140 119 T HN 0.741 nan 8.240 nan 0.000 0.473 120 G N 1.951 110.757 108.800 0.010 0.000 2.813 120 G HA2 0.220 4.180 3.960 0.000 0.000 0.209 120 G HA3 0.220 4.180 3.960 0.000 0.000 0.209 120 G C 0.766 175.642 174.900 -0.040 0.000 1.150 120 G CA 0.566 45.650 45.100 -0.027 0.000 0.785 120 G HN 1.107 nan 8.290 nan 0.000 0.535 121 V N -0.107 119.801 119.914 -0.011 0.000 2.814 121 V HA 0.390 4.510 4.120 0.000 0.000 0.307 121 V C 0.653 176.700 176.094 -0.078 0.000 1.089 121 V CA -1.225 61.069 62.300 -0.010 0.000 1.212 121 V CB -0.448 31.402 31.823 0.045 0.000 0.912 121 V HN 0.538 nan 8.190 nan 0.000 0.497 122 C N 2.763 122.015 119.300 -0.079 0.000 3.307 122 C HA 1.011 5.472 4.460 0.000 0.000 0.350 122 C C -0.466 174.451 174.990 -0.120 0.000 1.549 122 C CA -0.050 58.878 59.018 -0.150 0.000 1.396 122 C CB 1.565 29.227 27.740 -0.130 0.000 1.970 122 C HN 1.401 nan 8.230 nan 0.000 0.441 129 Y N 1.289 121.588 120.300 -0.001 0.000 2.387 129 Y HA 0.428 4.978 4.550 0.000 0.000 0.330 129 Y C -0.875 175.005 175.900 -0.032 0.000 1.133 129 Y CA -2.067 56.023 58.100 -0.017 0.000 1.152 129 Y CB 1.758 40.207 38.460 -0.017 0.000 1.215 129 Y HN -0.112 nan 8.280 nan 0.000 0.466 130 P HA -0.247 nan 4.420 nan 0.000 0.216 130 P C 0.497 177.750 177.300 -0.078 0.000 1.157 130 P CA 2.083 65.188 63.100 0.008 0.000 0.880 130 P CB 0.145 31.835 31.700 -0.018 0.000 0.791 131 D N -1.229 119.035 120.400 -0.226 0.000 2.395 131 D HA -0.016 4.625 4.640 0.000 0.000 0.250 131 D C 0.718 176.954 176.300 -0.106 0.000 1.203 131 D CA -0.157 53.468 54.000 -0.625 0.000 0.872 131 D CB -1.127 39.192 40.800 -0.802 0.000 0.941 131 D HN 0.155 nan 8.370 nan 0.000 0.504 132 C N -0.216 119.130 119.300 0.077 0.000 3.642 132 C HA 0.280 4.740 4.460 0.000 0.000 0.305 132 C C 0.850 175.910 174.990 0.118 0.000 1.492 132 C CA -0.537 58.558 59.018 0.129 0.000 1.809 132 C CB -0.356 27.448 27.740 0.107 0.000 2.639 132 C HN 0.181 nan 8.230 nan 0.000 0.672 133 R N 1.509 122.102 120.500 0.156 0.000 2.490 133 R HA 0.176 4.517 4.340 0.000 0.000 0.280 133 R C 0.963 177.327 176.300 0.106 0.000 1.077 133 R CA 0.070 56.240 56.100 0.118 0.000 1.065 133 R CB 0.491 30.876 30.300 0.142 0.000 1.003 133 R HN 0.204 nan 8.270 nan 0.000 0.470 134 D N 1.649 122.052 120.400 0.005 0.000 2.133 134 D HA -0.232 4.409 4.640 0.000 0.000 0.195 134 D C 1.338 177.675 176.300 0.062 0.000 0.997 134 D CA 1.629 55.618 54.000 -0.018 0.000 0.840 134 D CB 0.285 41.111 40.800 0.043 0.000 0.947 134 D HN 0.647 nan 8.370 nan 0.000 0.452 135 E N -1.245 119.026 120.200 0.118 0.000 2.033 135 E HA -0.215 4.135 4.350 0.000 0.000 0.199 135 E C 1.927 178.582 176.600 0.091 0.000 1.011 135 E CA 1.102 57.569 56.400 0.112 0.000 0.815 135 E CB -0.320 29.460 29.700 0.133 0.000 0.755 135 E HN 0.391 nan 8.360 nan 0.000 0.451 136 F N 1.127 121.097 119.950 0.033 0.000 2.069 136 F HA -0.237 4.290 4.527 0.000 0.000 0.298 136 F C 2.064 177.877 175.800 0.022 0.000 1.113 136 F CA 1.465 59.481 58.000 0.027 0.000 1.214 136 F CB -0.726 38.290 39.000 0.026 0.000 0.978 136 F HN -0.133 nan 8.300 nan 0.000 0.474 137 V N 1.081 120.760 119.914 -0.392 0.000 2.324 137 V HA -0.359 3.761 4.120 0.000 0.000 0.250 137 V C 2.467 178.363 176.094 -0.330 0.000 1.060 137 V CA 2.462 64.488 62.300 -0.457 0.000 1.042 137 V CB -0.927 30.804 31.823 -0.154 0.000 0.650 137 V HN 0.336 nan 8.190 nan 0.000 0.450 138 K N 0.108 120.404 120.400 -0.173 0.000 2.025 138 K HA -0.158 4.162 4.320 0.000 0.000 0.207 138 K C 2.525 179.060 176.600 -0.108 0.000 1.049 138 K CA 1.655 57.885 56.287 -0.095 0.000 0.933 138 K CB -0.440 32.050 32.500 -0.018 0.000 0.714 138 K HN 0.439 nan 8.250 nan 0.000 0.438 139 S N 0.756 116.384 115.700 -0.119 0.000 2.399 139 S HA -0.193 4.277 4.470 0.000 0.000 0.231 139 S C 2.210 176.728 174.600 -0.137 0.000 1.022 139 S CA 1.276 59.425 58.200 -0.084 0.000 0.983 139 S CB -0.444 62.739 63.200 -0.028 0.000 0.803 139 S HN 0.467 nan 8.310 nan 0.000 0.480 140 C N 1.616 120.727 119.300 -0.314 0.000 2.432 140 C HA -0.006 4.454 4.460 0.000 0.000 0.277 140 C C 2.596 177.496 174.990 -0.150 0.000 1.249 140 C CA 1.344 60.169 59.018 -0.322 0.000 1.725 140 C CB -2.128 25.200 27.740 -0.688 0.000 2.028 140 C HN 0.847 nan 8.230 nan 0.000 0.477 141 N N -0.501 118.120 118.700 -0.131 0.000 2.205 141 N HA -0.133 4.607 4.740 0.000 0.000 0.186 141 N C 1.569 177.089 175.510 0.017 0.000 1.015 141 N CA 1.538 54.567 53.050 -0.035 0.000 0.862 141 N CB 0.107 38.575 38.487 -0.031 0.000 0.986 141 N HN 0.401 nan 8.380 nan 0.000 0.429 142 V N 0.225 120.135 119.914 -0.007 0.000 2.323 142 V HA -0.173 3.947 4.120 0.000 0.000 0.244 142 V C 2.187 178.296 176.094 0.026 0.000 1.041 142 V CA 1.817 64.126 62.300 0.014 0.000 1.025 142 V CB -0.794 31.031 31.823 0.003 0.000 0.656 142 V HN 0.414 nan 8.190 nan 0.000 0.451 143 T N 1.054 115.614 114.554 0.010 0.000 2.720 143 T HA -0.192 4.159 4.350 0.000 0.000 0.268 143 T C 1.950 176.677 174.700 0.045 0.000 1.037 143 T CA 1.988 64.101 62.100 0.021 0.000 1.144 143 T CB -0.389 68.486 68.868 0.011 0.000 0.864 143 T HN 0.507 nan 8.240 nan 0.000 0.444 144 V N 1.159 121.111 119.914 0.063 0.000 2.358 144 V HA -0.122 3.998 4.120 0.000 0.000 0.246 144 V C 2.098 178.327 176.094 0.225 0.000 1.047 144 V CA 1.705 64.079 62.300 0.123 0.000 1.035 144 V CB -1.037 30.843 31.823 0.095 0.000 0.658 144 V HN 0.239 nan 8.190 nan 0.000 0.452 145 N N 0.994 119.822 118.700 0.212 0.000 2.149 145 N HA -0.066 4.675 4.740 0.000 0.000 0.188 145 N C 1.718 177.266 175.510 0.064 0.000 1.019 145 N CA 1.871 55.004 53.050 0.139 0.000 0.857 145 N CB -0.574 37.956 38.487 0.071 0.000 0.997 145 N HN 0.495 nan 8.380 nan 0.000 0.426 146 L N -0.369 120.887 121.223 0.055 0.000 2.179 146 L HA 0.051 4.391 4.340 0.000 0.000 0.208 146 L C 2.101 178.988 176.870 0.029 0.000 1.096 146 L CA 0.685 55.542 54.840 0.030 0.000 0.779 146 L CB -0.330 41.742 42.059 0.023 0.000 0.922 146 L HN 0.171 nan 8.230 nan 0.000 0.443 147 A N -0.546 122.299 122.820 0.042 0.000 2.016 147 A HA -0.037 4.283 4.320 0.000 0.000 0.217 147 A C 1.834 179.426 177.584 0.013 0.000 1.162 147 A CA 1.097 53.146 52.037 0.021 0.000 0.662 147 A CB -0.108 18.902 19.000 0.017 0.000 0.812 147 A HN 0.424 nan 8.150 nan 0.000 0.450 148 M N -1.050 118.587 119.600 0.061 0.000 2.603 148 M HA 0.196 4.676 4.480 0.000 0.000 0.380 148 M C -0.651 175.701 176.300 0.088 0.000 1.158 148 M CA -0.096 55.240 55.300 0.060 0.000 0.921 148 M CB 0.471 33.145 32.600 0.124 0.000 1.417 148 M HN 0.299 nan 8.290 nan 0.000 0.523 149 E N 2.247 122.465 120.200 0.030 0.000 2.149 149 E HA -0.190 4.160 4.350 0.000 0.000 0.191 149 E C -0.716 175.840 176.600 -0.074 0.000 1.384 149 E CA 0.793 57.188 56.400 -0.009 0.000 0.698 149 E CB -0.608 29.097 29.700 0.008 0.000 1.086 149 E HN 0.281 nan 8.360 nan 0.000 0.338 150 K N -0.084 120.195 120.400 -0.201 0.000 2.525 150 K HA 0.262 4.582 4.320 0.000 0.000 0.254 150 K C -2.687 173.588 176.600 -0.541 0.000 0.934 150 K CA -2.104 53.894 56.287 -0.482 0.000 0.802 150 K CB 1.795 33.745 32.500 -0.917 0.000 1.295 150 K HN -0.236 nan 8.250 nan 0.000 0.433 151 P HA 0.105 nan 4.420 nan 0.000 0.246 151 P C -0.527 176.673 177.300 -0.166 0.000 1.675 151 P CA 0.040 63.014 63.100 -0.211 0.000 0.908 151 P CB -0.631 30.989 31.700 -0.134 0.000 1.890 152 F N -0.196 119.747 119.950 -0.011 0.000 2.545 152 F HA 0.114 4.641 4.527 0.000 0.000 0.348 152 F C 1.096 176.896 175.800 0.001 0.000 1.163 152 F CA -0.217 57.772 58.000 -0.019 0.000 1.331 152 F CB 0.625 39.625 39.000 0.000 0.000 1.138 152 F HN -0.212 nan 8.300 nan 0.000 0.602 153 V N 4.650 124.725 119.914 0.269 0.000 2.419 153 V HA 0.265 4.385 4.120 0.000 0.000 0.287 153 V C -0.167 175.994 176.094 0.112 0.000 1.017 153 V CA -0.651 61.742 62.300 0.155 0.000 0.844 153 V CB 1.333 33.327 31.823 0.286 0.000 1.011 153 V HN 0.499 nan 8.190 nan 0.000 0.429 154 I N 5.194 125.771 120.570 0.011 0.000 2.308 154 I HA 0.290 4.460 4.170 0.000 0.000 0.293 154 I C 0.240 176.333 176.117 -0.040 0.000 1.078 154 I CA -0.154 61.161 61.300 0.026 0.000 1.292 154 I CB 0.161 38.151 38.000 -0.016 0.000 1.423 154 I HN 0.562 nan 8.210 nan 0.000 0.493 155 H N 4.995 124.134 119.070 0.116 0.000 2.604 155 H HA 0.202 4.758 4.556 0.000 0.000 0.306 155 H C 0.307 175.619 175.328 -0.027 0.000 1.075 155 H CA -0.249 55.860 56.048 0.102 0.000 1.357 155 H CB 1.257 31.175 29.762 0.260 0.000 1.426 155 H HN 0.503 nan 8.280 nan 0.000 0.470 156 T N 0.654 115.197 114.554 -0.018 0.000 3.390 156 T HA 0.122 4.473 4.350 0.000 0.000 0.315 156 T C -1.671 172.884 174.700 -0.241 0.000 1.799 156 T CA -1.782 60.241 62.100 -0.128 0.000 1.553 156 T CB 0.633 69.409 68.868 -0.155 0.000 1.002 156 T HN 0.367 nan 8.240 nan 0.000 0.715 157 P HA -0.085 nan 4.420 nan 0.000 0.225 157 P C 0.699 177.773 177.300 -0.376 0.000 1.141 157 P CA 0.768 63.529 63.100 -0.564 0.000 0.774 157 P CB 0.078 31.003 31.700 -1.292 0.000 0.760 158 L N -2.889 118.160 121.223 -0.291 0.000 3.069 158 L HA 0.282 4.622 4.340 0.000 0.000 0.271 158 L C 2.179 178.909 176.870 -0.235 0.000 1.201 158 L CA -0.340 54.372 54.840 -0.214 0.000 1.015 158 L CB -0.346 41.605 42.059 -0.180 0.000 1.371 158 L HN -0.171 nan 8.230 nan 0.000 0.574 159 M N 0.929 120.301 119.600 -0.381 0.000 2.143 159 M HA -0.180 4.300 4.480 0.000 0.000 0.258 159 M C 0.666 176.525 176.300 -0.736 0.000 1.071 159 M CA 2.215 57.097 55.300 -0.698 0.000 1.088 159 M CB -0.366 31.586 32.600 -1.080 0.000 1.360 159 M HN 0.307 nan 8.290 nan 0.000 0.404 160 W N 0.465 121.751 121.300 -0.022 0.000 2.390 160 W HA 0.494 5.154 4.660 0.001 0.000 0.397 160 W C -0.956 175.556 176.519 -0.011 0.000 0.839 160 W CA -0.789 56.551 57.345 -0.009 0.000 2.576 160 W CB 0.060 29.517 29.460 -0.005 0.000 1.346 160 W HN -0.083 nan 8.180 nan 0.000 0.708 161 L N 2.018 123.303 121.223 0.103 0.000 2.341 161 L HA 0.484 4.824 4.340 0.000 0.000 0.267 161 L C -0.067 176.829 176.870 0.044 0.000 1.009 161 L CA -1.151 53.727 54.840 0.065 0.000 0.819 161 L CB 1.754 43.814 42.059 0.002 0.000 1.323 161 L HN 0.002 nan 8.230 nan 0.000 0.425 162 N N 0.162 118.895 118.700 0.055 0.000 2.530 162 N HA 0.259 4.999 4.740 0.000 0.000 0.283 162 N C 0.315 175.851 175.510 0.044 0.000 1.238 162 N CA -0.861 52.223 53.050 0.057 0.000 0.971 162 N CB 0.786 39.322 38.487 0.081 0.000 1.195 162 N HN 0.290 nan 8.380 nan 0.000 0.583 163 K N -0.054 120.385 120.400 0.065 0.000 2.020 163 K HA -0.087 4.233 4.320 0.000 0.000 0.212 163 K C 1.796 178.506 176.600 0.184 0.000 1.050 163 K CA 2.096 58.431 56.287 0.080 0.000 0.929 163 K CB -1.038 31.555 32.500 0.156 0.000 0.714 163 K HN 0.661 nan 8.250 nan 0.000 0.443 164 A N 0.831 123.791 122.820 0.234 0.000 1.892 164 A HA -0.256 4.065 4.320 0.000 0.000 0.218 164 A C 1.996 179.682 177.584 0.171 0.000 1.188 164 A CA 2.167 54.373 52.037 0.281 0.000 0.631 164 A CB -0.650 18.476 19.000 0.211 0.000 0.822 164 A HN 0.527 nan 8.150 nan 0.000 0.447 165 E N -0.881 119.377 120.200 0.096 0.000 2.150 165 E HA -0.114 4.236 4.350 0.000 0.000 0.193 165 E C 2.010 178.589 176.600 -0.035 0.000 0.985 165 E CA 1.476 57.899 56.400 0.038 0.000 0.814 165 E CB -0.336 29.394 29.700 0.050 0.000 0.752 165 E HN 0.690 nan 8.360 nan 0.000 0.466 166 T N -0.007 114.506 114.554 -0.068 0.000 2.867 166 T HA -0.148 4.202 4.350 0.000 0.000 0.268 166 T C 1.324 175.900 174.700 -0.207 0.000 1.057 166 T CA 0.857 62.860 62.100 -0.162 0.000 1.136 166 T CB -0.323 68.399 68.868 -0.242 0.000 0.874 166 T HN 0.335 nan 8.240 nan 0.000 0.466 167 W N 1.688 122.868 121.300 -0.199 0.000 2.379 167 W HA -0.019 4.641 4.660 0.000 0.000 0.307 167 W C 2.624 178.756 176.519 -0.645 0.000 1.200 167 W CA 0.644 57.793 57.345 -0.326 0.000 1.297 167 W CB -0.110 29.148 29.460 -0.335 0.000 1.140 167 W HN 0.108 nan 8.180 nan 0.000 0.507 168 K N 0.755 120.783 120.400 -0.620 0.000 2.063 168 K HA -0.233 4.088 4.320 0.000 0.000 0.208 168 K C 1.835 178.354 176.600 -0.135 0.000 1.048 168 K CA 1.689 57.651 56.287 -0.543 0.000 0.928 168 K CB -0.869 31.530 32.500 -0.168 0.000 0.713 168 K HN 0.105 nan 8.250 nan 0.000 0.442 169 L N 0.453 121.630 121.223 -0.078 0.000 2.027 169 L HA 0.055 4.395 4.340 0.000 0.000 0.206 169 L C 2.201 179.095 176.870 0.039 0.000 1.074 169 L CA 2.186 57.029 54.840 0.004 0.000 0.745 169 L CB -1.157 40.895 42.059 -0.012 0.000 0.898 169 L HN 0.256 nan 8.230 nan 0.000 0.433 170 A N -0.804 122.027 122.820 0.018 0.000 1.908 170 A HA -0.290 4.030 4.320 0.000 0.000 0.218 170 A C 2.085 179.746 177.584 0.129 0.000 1.181 170 A CA 2.035 54.122 52.037 0.083 0.000 0.627 170 A CB -1.035 18.020 19.000 0.093 0.000 0.818 170 A HN 0.582 nan 8.150 nan 0.000 0.445 171 D N -0.773 119.695 120.400 0.114 0.000 2.084 171 D HA -0.172 4.468 4.640 0.000 0.000 0.196 171 D C 1.960 178.341 176.300 0.134 0.000 0.985 171 D CA 1.583 55.679 54.000 0.160 0.000 0.826 171 D CB -0.190 40.739 40.800 0.215 0.000 0.978 171 D HN 0.420 nan 8.370 nan 0.000 0.456 172 E N 0.111 120.376 120.200 0.110 0.000 2.065 172 E HA -0.176 4.175 4.350 0.000 0.000 0.201 172 E C 1.929 178.585 176.600 0.093 0.000 1.016 172 E CA 0.984 57.445 56.400 0.101 0.000 0.818 172 E CB -0.605 29.151 29.700 0.094 0.000 0.749 172 E HN 0.238 nan 8.360 nan 0.000 0.453 173 L N 0.184 121.467 121.223 0.101 0.000 2.551 173 L HA -0.011 4.329 4.340 0.000 0.000 0.230 173 L C 1.299 178.218 176.870 0.081 0.000 1.163 173 L CA 1.647 56.542 54.840 0.092 0.000 0.826 173 L CB -1.842 40.286 42.059 0.115 0.000 0.943 173 L HN 0.563 nan 8.230 nan 0.000 0.452 174 G N -0.059 108.799 108.800 0.095 0.000 2.298 174 G HA2 -0.157 3.803 3.960 0.000 0.000 0.287 174 G HA3 -0.157 3.803 3.960 0.000 0.000 0.287 174 G C 0.579 175.543 174.900 0.107 0.000 1.075 174 G CA 0.448 45.603 45.100 0.091 0.000 0.960 174 G HN 0.621 nan 8.290 nan 0.000 0.502 175 A N -0.814 122.097 122.820 0.152 0.000 2.596 175 A HA 0.571 4.891 4.320 0.000 0.000 0.276 175 A C 1.597 179.340 177.584 0.266 0.000 0.962 175 A CA 1.055 53.216 52.037 0.206 0.000 1.010 175 A CB -0.036 19.099 19.000 0.224 0.000 1.220 175 A HN 1.343 nan 8.150 nan 0.000 0.549 176 L N 0.361 121.738 121.223 0.256 0.000 2.089 176 L HA -0.203 4.137 4.340 0.000 0.000 0.213 176 L C 1.545 178.615 176.870 0.332 0.000 1.079 176 L CA 2.770 57.810 54.840 0.334 0.000 0.758 176 L CB -0.330 41.926 42.059 0.329 0.000 0.891 176 L HN 0.427 nan 8.230 nan 0.000 0.433 177 D N -1.270 119.289 120.400 0.264 0.000 2.084 177 D HA -0.205 4.436 4.640 0.000 0.000 0.196 177 D C 1.987 178.444 176.300 0.261 0.000 0.985 177 D CA 1.362 55.498 54.000 0.227 0.000 0.826 177 D CB -0.459 40.452 40.800 0.184 0.000 0.978 177 D HN 0.352 nan 8.370 nan 0.000 0.456 178 F N 1.680 121.698 119.950 0.114 0.000 2.091 178 F HA -0.231 4.296 4.527 0.000 0.000 0.299 178 F C 2.176 178.043 175.800 0.112 0.000 1.103 178 F CA 1.038 59.096 58.000 0.096 0.000 1.228 178 F CB -0.505 38.542 39.000 0.078 0.000 0.984 178 F HN -0.197 nan 8.300 nan 0.000 0.477 179 V N 0.240 120.202 119.914 0.079 0.000 2.358 179 V HA -0.258 3.862 4.120 0.000 0.000 0.246 179 V C 2.403 178.549 176.094 0.086 0.000 1.047 179 V CA 2.017 64.302 62.300 -0.025 0.000 1.035 179 V CB -0.721 31.141 31.823 0.064 0.000 0.658 179 V HN 0.223 nan 8.190 nan 0.000 0.452 180 K N 1.572 122.130 120.400 0.264 0.000 2.044 180 K HA -0.178 4.142 4.320 0.000 0.000 0.210 180 K C 1.588 178.235 176.600 0.078 0.000 1.049 180 K CA 2.127 58.565 56.287 0.251 0.000 0.927 180 K CB -0.372 32.219 32.500 0.151 0.000 0.713 180 K HN 0.567 nan 8.250 nan 0.000 0.443 181 N N -0.587 118.135 118.700 0.037 0.000 2.282 181 N HA 0.025 4.765 4.740 0.000 0.000 0.185 181 N C 0.367 175.850 175.510 -0.045 0.000 1.099 181 N CA 0.449 53.499 53.050 0.001 0.000 0.878 181 N CB 0.308 38.814 38.487 0.032 0.000 0.993 181 N HN 0.237 nan 8.380 nan 0.000 0.481 182 N N 0.044 118.659 118.700 -0.142 0.000 2.348 182 N HA -0.012 4.728 4.740 0.000 0.000 0.183 182 N C 0.259 175.652 175.510 -0.195 0.000 1.094 182 N CA 0.259 53.184 53.050 -0.209 0.000 0.885 182 N CB 0.382 38.603 38.487 -0.444 0.000 1.065 182 N HN 0.167 nan 8.380 nan 0.000 0.472 183 T N -0.610 113.832 114.554 -0.186 0.000 2.882 183 T HA 0.439 4.789 4.350 0.000 0.000 0.287 183 T C -0.170 174.472 174.700 -0.097 0.000 1.014 183 T CA -0.739 61.279 62.100 -0.137 0.000 1.049 183 T CB 1.306 70.097 68.868 -0.128 0.000 1.001 183 T HN -0.034 nan 8.240 nan 0.000 0.525 184 L N 1.720 122.882 121.223 -0.101 0.000 2.305 184 L HA 0.597 4.937 4.340 0.000 0.000 0.284 184 L C 0.485 177.303 176.870 -0.087 0.000 1.013 184 L CA 0.222 55.012 54.840 -0.083 0.000 0.819 184 L CB 1.517 43.528 42.059 -0.079 0.000 1.227 184 L HN 0.923 nan 8.230 nan 0.000 0.417 185 T N 2.271 116.773 114.554 -0.086 0.000 3.058 185 T HA 0.059 4.409 4.350 0.000 0.000 0.247 185 T C 0.548 175.147 174.700 -0.168 0.000 0.987 185 T CA 0.442 62.471 62.100 -0.117 0.000 1.062 185 T CB -0.056 68.742 68.868 -0.115 0.000 1.048 185 T HN 0.681 nan 8.240 nan 0.000 0.468 186 C N 2.885 122.099 119.300 -0.143 0.000 2.502 186 C HA -0.047 4.413 4.460 0.000 0.000 0.404 186 C C 1.364 176.312 174.990 -0.069 0.000 1.409 186 C CA -0.128 58.795 59.018 -0.159 0.000 1.648 186 C CB -1.070 26.618 27.740 -0.086 0.000 2.571 186 C HN 0.540 nan 8.230 nan 0.000 0.601 187 Y N 3.383 123.661 120.300 -0.037 0.000 2.619 187 Y HA 0.114 4.664 4.550 0.000 0.000 0.308 187 Y C 1.554 177.436 175.900 -0.029 0.000 1.192 187 Y CA 0.760 58.841 58.100 -0.031 0.000 1.319 187 Y CB -0.596 37.847 38.460 -0.029 0.000 1.030 187 Y HN 0.658 nan 8.280 nan 0.000 0.517 188 N N -0.589 118.170 118.700 0.097 0.000 2.553 188 N HA 0.152 4.893 4.740 0.000 0.000 0.298 188 N C 1.027 176.551 175.510 0.022 0.000 1.596 188 N CA 0.521 53.601 53.050 0.051 0.000 0.910 188 N CB 0.833 39.340 38.487 0.033 0.000 1.336 188 N HN 0.271 nan 8.380 nan 0.000 0.497 189 G N 1.157 109.970 108.800 0.021 0.000 2.380 189 G HA2 -0.263 3.697 3.960 0.000 0.000 0.298 189 G HA3 -0.263 3.697 3.960 0.000 0.000 0.298 189 G C 0.069 174.964 174.900 -0.008 0.000 0.989 189 G CA 0.238 45.340 45.100 0.003 0.000 0.836 189 G HN 0.371 nan 8.290 nan 0.000 0.511 190 I N 1.369 121.930 120.570 -0.015 0.000 2.307 190 I HA 0.293 4.463 4.170 0.000 0.000 0.289 190 I C 1.014 177.114 176.117 -0.029 0.000 1.021 190 I CA -1.611 59.677 61.300 -0.020 0.000 1.224 190 I CB 0.603 38.590 38.000 -0.021 0.000 1.376 190 I HN -0.092 nan 8.210 nan 0.000 0.470 191 I N 4.430 124.983 120.570 -0.027 0.000 3.205 191 I HA -0.029 4.142 4.170 0.000 0.000 0.287 191 I C 1.609 177.707 176.117 -0.033 0.000 1.266 191 I CA 0.820 62.100 61.300 -0.034 0.000 1.378 191 I CB -0.338 37.645 38.000 -0.029 0.000 1.347 191 I HN 0.876 nan 8.210 nan 0.000 0.603 192 A N 4.553 127.352 122.820 -0.034 0.000 5.251 192 A HA -0.352 3.968 4.320 0.000 0.000 0.334 192 A C 1.497 179.069 177.584 -0.020 0.000 1.764 192 A CA 1.942 53.965 52.037 -0.022 0.000 0.708 192 A CB -1.860 17.124 19.000 -0.026 0.000 1.420 192 A HN 0.731 nan 8.150 nan 0.000 0.394 193 D N 1.483 121.861 120.400 -0.035 0.000 2.265 193 D HA 0.324 4.965 4.640 0.000 0.000 0.208 193 D C 1.554 177.832 176.300 -0.036 0.000 0.977 193 D CA 2.518 56.494 54.000 -0.040 0.000 0.871 193 D CB -0.908 39.859 40.800 -0.055 0.000 0.925 193 D HN 1.771 nan 8.370 nan 0.000 0.485 194 G N 0.363 109.141 108.800 -0.037 0.000 2.622 194 G HA2 -0.394 3.566 3.960 0.000 0.000 0.272 194 G HA3 -0.394 3.566 3.960 0.000 0.000 0.272 194 G C 1.544 176.418 174.900 -0.044 0.000 1.308 194 G CA 0.928 46.002 45.100 -0.043 0.000 0.919 194 G HN 0.590 nan 8.290 nan 0.000 0.565 195 C N -0.586 118.683 119.300 -0.052 0.000 2.403 195 C HA 0.336 4.796 4.460 0.000 0.000 0.282 195 C C 2.939 177.891 174.990 -0.062 0.000 1.297 195 C CA 1.596 60.584 59.018 -0.049 0.000 1.785 195 C CB -1.560 26.151 27.740 -0.048 0.000 1.963 195 C HN 2.912 nan 8.230 nan 0.000 0.507 196 G N 0.490 109.233 108.800 -0.094 0.000 2.196 196 G HA2 -0.314 3.646 3.960 0.000 0.000 0.268 196 G HA3 -0.314 3.646 3.960 0.000 0.000 0.268 196 G C 0.415 175.214 174.900 -0.169 0.000 0.975 196 G CA 0.880 45.926 45.100 -0.089 0.000 0.648 196 G HN 0.765 nan 8.290 nan 0.000 0.538 197 E N -0.636 119.435 120.200 -0.215 0.000 2.693 197 E HA 0.367 4.717 4.350 0.000 0.000 0.214 197 E C 0.754 177.185 176.600 -0.282 0.000 0.990 197 E CA 0.122 56.403 56.400 -0.199 0.000 1.047 197 E CB 0.419 30.098 29.700 -0.035 0.000 1.039 197 E HN 0.781 nan 8.360 nan 0.000 0.475 198 C N -2.483 116.563 119.300 -0.425 0.000 2.707 198 C HA 0.552 5.013 4.460 0.000 0.000 0.313 198 C C -1.756 173.067 174.990 -0.278 0.000 1.209 198 C CA -2.269 56.620 59.018 -0.216 0.000 1.635 198 C CB 2.312 30.023 27.740 -0.049 0.000 2.206 198 C HN -0.052 nan 8.230 nan 0.000 0.485 199 P HA -0.207 nan 4.420 nan 0.000 0.214 199 P C 1.848 179.093 177.300 -0.091 0.000 1.172 199 P CA 3.595 66.738 63.100 0.071 0.000 0.925 199 P CB -0.092 31.737 31.700 0.214 0.000 0.793 200 A N -1.324 121.244 122.820 -0.420 0.000 1.873 200 A HA -0.313 4.007 4.320 0.000 0.000 0.218 200 A C 2.517 179.943 177.584 -0.264 0.000 1.193 200 A CA 2.247 53.972 52.037 -0.519 0.000 0.629 200 A CB -1.841 16.460 19.000 -1.164 0.000 0.826 200 A HN 0.259 nan 8.150 nan 0.000 0.447 201 C N -1.606 117.526 119.300 -0.281 0.000 2.413 201 C HA -0.132 4.328 4.460 0.000 0.000 0.277 201 C C 2.553 177.528 174.990 -0.025 0.000 1.228 201 C CA 1.247 60.169 59.018 -0.161 0.000 1.731 201 C CB -1.734 25.877 27.740 -0.216 0.000 2.042 201 C HN 0.764 nan 8.230 nan 0.000 0.468 202 H N -0.515 118.545 119.070 -0.017 0.000 2.265 202 H HA -0.217 4.340 4.556 0.000 0.000 0.295 202 H C 2.066 177.422 175.328 0.047 0.000 1.084 202 H CA 1.747 57.807 56.048 0.020 0.000 1.261 202 H CB -0.337 29.438 29.762 0.021 0.000 1.360 202 H HN 0.329 nan 8.280 nan 0.000 0.487 203 L N 1.445 122.774 121.223 0.176 0.000 2.043 203 L HA -0.213 4.127 4.340 0.000 0.000 0.212 203 L C 2.411 179.381 176.870 0.167 0.000 1.075 203 L CA 1.766 56.686 54.840 0.135 0.000 0.752 203 L CB -0.569 41.542 42.059 0.087 0.000 0.891 203 L HN 0.133 nan 8.230 nan 0.000 0.432 204 R N -1.187 119.405 120.500 0.154 0.000 2.096 204 R HA -0.154 4.186 4.340 0.000 0.000 0.235 204 R C 2.437 178.989 176.300 0.420 0.000 1.127 204 R CA 1.584 57.841 56.100 0.262 0.000 0.968 204 R CB -0.472 29.925 30.300 0.163 0.000 0.861 204 R HN 0.516 nan 8.270 nan 0.000 0.440 205 S N 0.373 116.231 115.700 0.264 0.000 2.357 205 S HA -0.122 4.348 4.470 0.000 0.000 0.221 205 S C 1.909 176.644 174.600 0.226 0.000 1.031 205 S CA 1.232 59.565 58.200 0.221 0.000 0.982 205 S CB -0.229 63.064 63.200 0.154 0.000 0.853 205 S HN 0.403 nan 8.310 nan 0.000 0.458 206 K N 0.447 120.964 120.400 0.195 0.000 2.063 206 K HA -0.096 4.225 4.320 0.000 0.000 0.208 206 K C 2.042 178.751 176.600 0.183 0.000 1.048 206 K CA 1.614 57.991 56.287 0.150 0.000 0.928 206 K CB -0.933 31.638 32.500 0.119 0.000 0.713 206 K HN 0.460 nan 8.250 nan 0.000 0.442 207 G N -0.256 108.713 108.800 0.281 0.000 2.448 207 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 207 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 207 G C 1.382 176.498 174.900 0.359 0.000 1.135 207 G CA 0.516 45.836 45.100 0.367 0.000 0.784 207 G HN 0.438 nan 8.290 nan 0.000 0.543 208 Y N 1.293 121.624 120.300 0.052 0.000 2.293 208 Y HA -0.021 4.529 4.550 0.000 0.000 0.291 208 Y C 2.647 178.401 175.900 -0.244 0.000 1.137 208 Y CA 1.629 59.368 58.100 -0.601 0.000 1.202 208 Y CB 0.228 38.259 38.460 -0.715 0.000 0.990 208 Y HN 0.137 nan 8.280 nan 0.000 0.537 209 E N 0.528 120.679 120.200 -0.082 0.000 2.033 209 E HA -0.158 4.192 4.350 0.000 0.000 0.189 209 E C 2.040 178.572 176.600 -0.113 0.000 0.979 209 E CA 1.389 57.717 56.400 -0.120 0.000 0.802 209 E CB -0.444 29.256 29.700 0.000 0.000 0.763 209 E HN 0.631 nan 8.360 nan 0.000 0.449 210 E N 0.316 120.512 120.200 -0.008 0.000 2.108 210 E HA -0.260 4.090 4.350 0.000 0.000 0.203 210 E C 2.064 178.674 176.600 0.016 0.000 1.022 210 E CA 1.575 57.989 56.400 0.023 0.000 0.823 210 E CB -0.448 29.303 29.700 0.085 0.000 0.744 210 E HN 0.238 nan 8.360 nan 0.000 0.456 211 Y N 1.153 121.389 120.300 -0.108 0.000 2.181 211 Y HA -0.235 4.316 4.550 0.000 0.000 0.288 211 Y C 2.168 177.946 175.900 -0.203 0.000 1.146 211 Y CA 1.393 59.418 58.100 -0.125 0.000 1.164 211 Y CB -0.153 38.230 38.460 -0.129 0.000 0.982 211 Y HN -0.035 nan 8.280 nan 0.000 0.515 212 M N 0.074 119.348 119.600 -0.544 0.000 2.080 212 M HA -0.174 4.306 4.480 0.000 0.000 0.260 212 M C 2.536 178.603 176.300 -0.387 0.000 1.068 212 M CA 1.930 56.877 55.300 -0.588 0.000 1.109 212 M CB -1.962 30.364 32.600 -0.456 0.000 1.342 212 M HN 0.389 nan 8.290 nan 0.000 0.405 213 V N -0.487 119.283 119.914 -0.240 0.000 2.278 213 V HA -0.291 3.829 4.120 0.000 0.000 0.251 213 V C 2.067 178.067 176.094 -0.156 0.000 1.062 213 V CA 2.118 64.327 62.300 -0.153 0.000 1.038 213 V CB -1.081 30.691 31.823 -0.086 0.000 0.646 213 V HN 0.526 nan 8.190 nan 0.000 0.447 214 M N -0.484 119.015 119.600 -0.168 0.000 2.700 214 M HA 0.101 4.581 4.480 0.000 0.000 0.249 214 M C 0.727 176.916 176.300 -0.184 0.000 1.082 214 M CA 0.567 55.793 55.300 -0.123 0.000 1.077 214 M CB -0.677 31.901 32.600 -0.037 0.000 1.477 214 M HN 0.447 nan 8.290 nan 0.000 0.529 215 K N 0.000 120.230 120.400 -0.283 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.127 56.287 -0.266 0.000 0.838 215 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543