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 3pcg_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.519 122.090 120.570 0.002 0.000 2.496 2 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 2 I C 0.390 176.508 176.117 0.002 0.000 1.080 2 I CA 0.101 61.402 61.300 0.002 0.000 1.404 2 I CB 0.210 38.211 38.000 0.002 0.000 1.403 2 I HN 0.276 nan 8.210 nan 0.000 0.539 3 E N 5.881 126.082 120.200 0.002 0.000 2.199 3 E HA 0.437 4.787 4.350 -0.000 0.000 0.265 3 E C -0.691 175.910 176.600 0.001 0.000 0.882 3 E CA -0.880 55.521 56.400 0.001 0.000 0.759 3 E CB 2.569 32.270 29.700 0.001 0.000 1.148 3 E HN 0.192 nan 8.360 nan 0.000 0.412 4 L N 1.429 122.653 121.223 0.002 0.000 2.440 4 L HA 0.411 4.751 4.340 -0.000 0.000 0.262 4 L C 0.503 177.373 176.870 0.001 0.000 1.072 4 L CA -0.750 54.091 54.840 0.001 0.000 0.798 4 L CB 0.236 42.296 42.059 0.002 0.000 1.307 4 L HN 0.458 nan 8.230 nan 0.000 0.475 5 L N 2.138 123.362 121.223 0.001 0.000 2.456 5 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 5 L C -1.793 175.078 176.870 0.001 0.000 1.189 5 L CA -1.484 53.356 54.840 0.000 0.000 0.846 5 L CB 0.051 42.110 42.059 -0.000 0.000 1.111 5 L HN 0.488 nan 8.230 nan 0.000 0.475 6 P HA 0.145 nan 4.420 nan 0.000 0.284 6 P C -0.671 176.630 177.300 0.002 0.000 1.253 6 P CA -0.578 62.523 63.100 0.001 0.000 0.800 6 P CB 0.747 32.447 31.700 0.000 0.000 0.961 7 E N 1.036 121.239 120.200 0.004 0.000 2.398 7 E HA 0.075 4.424 4.350 -0.000 0.000 0.263 7 E C -0.463 176.142 176.600 0.008 0.000 1.046 7 E CA -0.191 56.214 56.400 0.007 0.000 0.908 7 E CB 0.407 30.113 29.700 0.011 0.000 0.963 7 E HN 0.344 nan 8.360 nan 0.000 0.431 8 T N 6.039 120.599 114.554 0.010 0.000 2.902 8 T HA 0.127 4.476 4.350 -0.000 0.000 0.301 8 T C -2.148 172.562 174.700 0.016 0.000 1.012 8 T CA -0.983 61.123 62.100 0.010 0.000 1.151 8 T CB 0.486 69.360 68.868 0.009 0.000 0.946 8 T HN 0.410 nan 8.240 nan 0.000 0.542 9 P HA 0.234 nan 4.420 nan 0.000 0.275 9 P C -0.173 177.143 177.300 0.026 0.000 1.228 9 P CA -0.479 62.630 63.100 0.014 0.000 0.786 9 P CB 0.598 32.302 31.700 0.006 0.000 0.927 10 S N 1.720 117.442 115.700 0.036 0.000 2.603 10 S HA 0.247 4.717 4.470 -0.000 0.000 0.268 10 S C -0.510 174.114 174.600 0.040 0.000 1.317 10 S CA -0.312 57.925 58.200 0.061 0.000 1.012 10 S CB -0.076 63.173 63.200 0.082 0.000 0.926 10 S HN 0.346 nan 8.310 nan 0.000 0.539 11 Q N 1.366 121.197 119.800 0.050 0.000 2.377 11 Q HA 0.239 4.579 4.340 -0.000 0.000 0.279 11 Q C -0.473 175.558 176.000 0.050 0.000 1.049 11 Q CA -0.584 55.238 55.803 0.032 0.000 0.825 11 Q CB 1.577 30.326 28.738 0.018 0.000 1.401 11 Q HN 0.816 nan 8.270 nan 0.000 0.404 12 T N 0.069 114.644 114.554 0.035 0.000 2.908 12 T HA 0.117 4.466 4.350 -0.000 0.000 0.325 12 T C 1.203 175.926 174.700 0.038 0.000 1.092 12 T CA 0.898 63.024 62.100 0.044 0.000 1.125 12 T CB 0.509 69.383 68.868 0.011 0.000 1.016 12 T HN 0.648 nan 8.240 nan 0.000 0.550 13 A N 3.197 126.053 122.820 0.059 0.000 2.014 13 A HA 0.484 4.804 4.320 -0.000 0.000 0.218 13 A C 1.482 179.031 177.584 -0.057 0.000 1.163 13 A CA 1.056 53.088 52.037 -0.009 0.000 0.652 13 A CB -1.367 17.635 19.000 0.003 0.000 0.808 13 A HN 2.049 nan 8.150 nan 0.000 0.449 14 G N -1.415 107.354 108.800 -0.051 0.000 2.814 14 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.677 14 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.677 14 G C -1.401 173.383 174.900 -0.193 0.000 1.429 14 G CA -0.205 44.830 45.100 -0.108 0.000 0.868 14 G HN 0.163 nan 8.290 nan 0.000 0.553 15 P HA 0.006 nan 4.420 nan 0.000 0.226 15 P C 0.682 177.655 177.300 -0.546 0.000 1.153 15 P CA 1.423 64.219 63.100 -0.506 0.000 0.777 15 P CB -0.022 31.189 31.700 -0.814 0.000 0.794 16 Y N -1.451 118.819 120.300 -0.049 0.000 2.625 16 Y HA 0.171 4.720 4.550 -0.001 0.000 0.285 16 Y C 2.150 177.988 175.900 -0.103 0.000 1.168 16 Y CA -0.820 57.257 58.100 -0.039 0.000 1.250 16 Y CB -1.061 37.380 38.460 -0.031 0.000 1.130 16 Y HN -0.232 nan 8.280 nan 0.000 0.526 17 V N 0.155 119.976 119.914 -0.155 0.000 2.453 17 V HA -0.365 3.755 4.120 -0.000 0.000 0.252 17 V C 1.832 177.737 176.094 -0.315 0.000 1.068 17 V CA 2.390 64.507 62.300 -0.305 0.000 1.070 17 V CB -0.255 31.310 31.823 -0.430 0.000 0.664 17 V HN 0.577 nan 8.190 nan 0.000 0.461 18 H N 0.249 119.331 119.070 0.020 0.000 2.422 18 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 18 H C 2.259 177.588 175.328 0.001 0.000 1.098 18 H CA 2.112 58.188 56.048 0.046 0.000 1.315 18 H CB -0.331 29.544 29.762 0.190 0.000 1.382 18 H HN 0.655 nan 8.280 nan 0.000 0.523 19 I N -1.043 119.595 120.570 0.113 0.000 2.361 19 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 19 I C 2.220 178.327 176.117 -0.017 0.000 1.133 19 I CA 1.904 63.233 61.300 0.049 0.000 1.413 19 I CB -0.260 37.767 38.000 0.047 0.000 1.073 19 I HN 0.216 nan 8.210 nan 0.000 0.424 20 G N 1.267 110.027 108.800 -0.067 0.000 2.545 20 G HA2 0.198 4.158 3.960 -0.000 0.000 0.212 20 G HA3 0.198 4.158 3.960 -0.000 0.000 0.212 20 G C 1.467 176.290 174.900 -0.128 0.000 1.144 20 G CA 0.181 45.220 45.100 -0.101 0.000 0.813 20 G HN 0.426 nan 8.290 nan 0.000 0.531 21 L N -0.466 120.639 121.223 -0.197 0.000 2.966 21 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 21 L C 0.885 177.782 176.870 0.045 0.000 1.165 21 L CA 0.168 54.895 54.840 -0.188 0.000 0.978 21 L CB 0.960 42.601 42.059 -0.696 0.000 1.337 21 L HN 0.173 nan 8.230 nan 0.000 0.563 22 A N -0.102 122.747 122.820 0.049 0.000 3.453 22 A HA 0.410 4.730 4.320 -0.000 0.000 0.262 22 A C 0.557 178.069 177.584 -0.120 0.000 1.026 22 A CA -0.316 51.738 52.037 0.027 0.000 0.938 22 A CB 0.152 19.404 19.000 0.418 0.000 1.246 22 A HN 0.052 nan 8.150 nan 0.000 0.546 23 L N 0.354 121.489 121.223 -0.147 0.000 1.978 23 L HA -0.238 4.102 4.340 -0.000 0.000 0.218 23 L C 2.405 179.178 176.870 -0.162 0.000 1.075 23 L CA 2.644 57.412 54.840 -0.119 0.000 0.767 23 L CB -0.607 41.395 42.059 -0.094 0.000 0.890 23 L HN 0.785 nan 8.230 nan 0.000 0.434 24 E N -0.968 119.055 120.200 -0.295 0.000 2.070 24 E HA -0.282 4.067 4.350 -0.000 0.000 0.197 24 E C 2.216 178.683 176.600 -0.222 0.000 1.004 24 E CA 1.305 57.542 56.400 -0.271 0.000 0.805 24 E CB -0.163 29.290 29.700 -0.410 0.000 0.744 24 E HN 0.496 nan 8.360 nan 0.000 0.451 25 A N 0.770 123.402 122.820 -0.313 0.000 1.940 25 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 25 A C 2.285 179.790 177.584 -0.132 0.000 1.176 25 A CA 1.696 53.557 52.037 -0.293 0.000 0.631 25 A CB -0.612 18.143 19.000 -0.409 0.000 0.814 25 A HN 0.375 nan 8.150 nan 0.000 0.446 26 A N -1.573 121.260 122.820 0.021 0.000 2.168 26 A HA 0.361 4.681 4.320 -0.000 0.000 0.215 26 A C 1.831 179.493 177.584 0.130 0.000 1.152 26 A CA 1.323 53.471 52.037 0.185 0.000 0.716 26 A CB -1.067 18.026 19.000 0.155 0.000 0.794 26 A HN 1.985 nan 8.150 nan 0.000 0.465 27 G N -0.596 108.229 108.800 0.042 0.000 2.225 27 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.264 27 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.264 27 G C -0.406 174.502 174.900 0.012 0.000 1.060 27 G CA 0.215 45.332 45.100 0.028 0.000 0.833 27 G HN 0.525 nan 8.290 nan 0.000 0.498 28 N N 0.275 118.970 118.700 -0.007 0.000 2.328 28 N HA 0.634 5.374 4.740 -0.000 0.000 0.299 28 N C -2.536 172.955 175.510 -0.032 0.000 1.179 28 N CA -1.630 51.412 53.050 -0.014 0.000 0.793 28 N CB 1.954 40.437 38.487 -0.007 0.000 1.366 28 N HN 0.081 nan 8.380 nan 0.000 0.493 29 P HA 0.045 nan 4.420 nan 0.000 0.268 29 P C -0.047 177.231 177.300 -0.037 0.000 1.204 29 P CA 0.035 63.117 63.100 -0.030 0.000 0.768 29 P CB 0.143 31.831 31.700 -0.020 0.000 0.842 30 T N 1.461 115.989 114.554 -0.043 0.000 2.862 30 T HA 0.501 4.851 4.350 -0.000 0.000 0.276 30 T C 0.534 175.221 174.700 -0.022 0.000 0.974 30 T CA -0.777 61.296 62.100 -0.045 0.000 0.966 30 T CB 1.087 69.918 68.868 -0.063 0.000 1.072 30 T HN 0.296 nan 8.240 nan 0.000 0.538 31 R N -0.108 120.385 120.500 -0.012 0.000 2.608 31 R HA 0.382 4.722 4.340 -0.000 0.000 0.255 31 R C 0.841 177.150 176.300 0.013 0.000 1.086 31 R CA -0.878 55.223 56.100 0.002 0.000 1.125 31 R CB 0.325 30.629 30.300 0.006 0.000 1.193 31 R HN 0.589 nan 8.270 nan 0.000 0.553 32 D N 0.882 121.294 120.400 0.020 0.000 2.104 32 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 32 D C -0.050 176.277 176.300 0.046 0.000 0.994 32 D CA 1.708 55.725 54.000 0.028 0.000 0.830 32 D CB 0.221 41.037 40.800 0.027 0.000 0.959 32 D HN 0.334 nan 8.370 nan 0.000 0.452 33 Q N 0.567 120.401 119.800 0.057 0.000 2.341 33 Q HA 0.292 4.632 4.340 -0.000 0.000 0.268 33 Q C -0.721 175.341 176.000 0.103 0.000 1.013 33 Q CA -0.472 55.386 55.803 0.092 0.000 0.798 33 Q CB 2.039 30.838 28.738 0.103 0.000 1.253 33 Q HN -0.001 nan 8.270 nan 0.000 0.457 34 E N 2.491 122.770 120.200 0.133 0.000 2.256 34 E HA 0.420 4.770 4.350 -0.000 0.000 0.267 34 E C -0.662 176.091 176.600 0.254 0.000 0.892 34 E CA -0.814 55.673 56.400 0.146 0.000 0.775 34 E CB 2.323 32.077 29.700 0.090 0.000 1.207 34 E HN 0.536 nan 8.360 nan 0.000 0.420 35 I N 2.430 123.154 120.570 0.256 0.000 2.337 35 I HA 0.244 4.413 4.170 -0.000 0.000 0.291 35 I C 0.288 176.691 176.117 0.476 0.000 1.046 35 I CA -0.145 61.344 61.300 0.315 0.000 1.324 35 I CB 0.673 38.765 38.000 0.154 0.000 1.409 35 I HN 0.289 nan 8.210 nan 0.000 0.494 36 W N 5.978 127.377 121.300 0.165 0.000 3.878 36 W HA 0.183 4.843 4.660 -0.001 0.000 0.372 36 W C 0.337 176.906 176.519 0.082 0.000 1.166 36 W CA -0.543 56.869 57.345 0.112 0.000 0.923 36 W CB 1.178 30.706 29.460 0.112 0.000 1.827 36 W HN 0.529 nan 8.180 nan 0.000 0.625 37 N N 1.788 120.057 118.700 -0.717 0.000 2.370 37 N HA 0.003 4.743 4.740 -0.000 0.000 0.198 37 N C -0.288 175.167 175.510 -0.092 0.000 1.156 37 N CA 0.184 52.906 53.050 -0.546 0.000 0.839 37 N CB -0.181 37.788 38.487 -0.863 0.000 0.989 37 N HN 0.196 nan 8.380 nan 0.000 0.468 38 R N 0.391 120.914 120.500 0.039 0.000 2.423 38 R HA 0.310 4.649 4.340 -0.000 0.000 0.293 38 R C 0.297 176.631 176.300 0.055 0.000 1.196 38 R CA -0.421 55.748 56.100 0.115 0.000 1.262 38 R CB 0.255 30.622 30.300 0.111 0.000 1.116 38 R HN -0.005 nan 8.270 nan 0.000 0.566 39 L N 1.599 122.834 121.223 0.019 0.000 2.156 39 L HA 0.191 4.531 4.340 -0.000 0.000 0.208 39 L C 0.796 177.596 176.870 -0.117 0.000 1.095 39 L CA 1.238 56.004 54.840 -0.124 0.000 0.770 39 L CB -0.101 41.847 42.059 -0.185 0.000 0.914 39 L HN 0.503 nan 8.230 nan 0.000 0.439 40 A N -0.942 121.941 122.820 0.105 0.000 2.365 40 A HA 0.560 4.880 4.320 -0.000 0.000 0.318 40 A C -0.268 177.435 177.584 0.198 0.000 1.091 40 A CA -0.673 51.496 52.037 0.220 0.000 0.763 40 A CB 0.785 19.935 19.000 0.251 0.000 1.248 40 A HN 0.023 nan 8.150 nan 0.000 0.442 41 K N 2.170 122.681 120.400 0.186 0.000 2.185 41 K HA 0.307 4.627 4.320 -0.000 0.000 0.271 41 K C -1.818 174.905 176.600 0.205 0.000 1.013 41 K CA -1.724 54.647 56.287 0.140 0.000 0.943 41 K CB 0.926 33.480 32.500 0.090 0.000 0.998 41 K HN 0.326 nan 8.250 nan 0.000 0.468 42 P HA -0.220 nan 4.420 nan 0.000 0.218 42 P C -0.028 177.211 177.300 -0.102 0.000 1.146 42 P CA 1.411 64.479 63.100 -0.053 0.000 0.820 42 P CB 0.046 31.706 31.700 -0.067 0.000 0.778 43 D N -1.758 118.655 120.400 0.021 0.000 2.319 43 D HA 0.191 4.831 4.640 -0.000 0.000 0.230 43 D C 0.360 176.726 176.300 0.109 0.000 1.094 43 D CA -0.330 53.688 54.000 0.030 0.000 0.856 43 D CB -0.531 40.281 40.800 0.019 0.000 0.915 43 D HN 0.055 nan 8.370 nan 0.000 0.517 44 A N 1.173 124.141 122.820 0.247 0.000 2.354 44 A HA 0.507 4.827 4.320 -0.000 0.000 0.269 44 A C -2.238 175.488 177.584 0.238 0.000 1.109 44 A CA -1.311 50.854 52.037 0.213 0.000 0.800 44 A CB 0.258 19.377 19.000 0.198 0.000 1.045 44 A HN 0.106 nan 8.150 nan 0.000 0.489 45 P HA 0.483 nan 4.420 nan 0.000 0.272 45 P C 0.496 177.726 177.300 -0.116 0.000 1.223 45 P CA 1.164 64.256 63.100 -0.013 0.000 0.784 45 P CB 0.736 32.399 31.700 -0.063 0.000 0.923 46 G N 0.587 109.334 108.800 -0.088 0.000 2.525 46 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.685 46 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.685 46 G C -1.107 173.758 174.900 -0.058 0.000 1.290 46 G CA -0.818 44.192 45.100 -0.151 0.000 0.915 46 G HN 0.525 nan 8.290 nan 0.000 0.548 47 E N 1.038 121.178 120.200 -0.100 0.000 2.104 47 E HA 0.124 4.474 4.350 -0.000 0.000 0.278 47 E C 0.201 176.780 176.600 -0.034 0.000 1.127 47 E CA -0.153 56.228 56.400 -0.030 0.000 0.897 47 E CB 0.035 29.692 29.700 -0.073 0.000 1.043 47 E HN 0.428 nan 8.360 nan 0.000 0.410 48 H N 3.827 122.886 119.070 -0.019 0.000 2.764 48 H HA 0.231 4.787 4.556 -0.000 0.000 0.341 48 H C 0.484 175.838 175.328 0.044 0.000 1.072 48 H CA 0.222 56.282 56.048 0.021 0.000 1.444 48 H CB 0.709 30.492 29.762 0.036 0.000 1.458 48 H HN 0.464 nan 8.280 nan 0.000 0.572 49 I N 0.435 121.090 120.570 0.143 0.000 3.095 49 I HA 0.389 4.558 4.170 -0.000 0.000 0.310 49 I C -1.529 174.678 176.117 0.150 0.000 1.196 49 I CA -1.404 59.990 61.300 0.156 0.000 0.985 49 I CB 2.368 40.501 38.000 0.222 0.000 1.250 49 I HN 0.243 nan 8.210 nan 0.000 0.446 50 L N 4.237 125.534 121.223 0.123 0.000 2.325 50 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 50 L C -1.573 175.344 176.870 0.077 0.000 1.004 50 L CA -0.285 54.576 54.840 0.036 0.000 0.823 50 L CB 1.467 43.530 42.059 0.007 0.000 1.236 50 L HN 0.623 nan 8.230 nan 0.000 0.415 51 L N 6.540 127.790 121.223 0.045 0.000 2.317 51 L HA 0.667 5.006 4.340 -0.000 0.000 0.281 51 L C -0.756 176.037 176.870 -0.129 0.000 1.024 51 L CA -0.863 54.038 54.840 0.102 0.000 0.810 51 L CB 1.774 43.997 42.059 0.273 0.000 1.240 51 L HN 0.619 nan 8.230 nan 0.000 0.427 52 L N 0.822 121.833 121.223 -0.353 0.000 2.540 52 L HA 1.037 5.377 4.340 -0.000 0.000 0.256 52 L C -0.823 175.431 176.870 -1.027 0.000 1.001 52 L CA -0.255 54.126 54.840 -0.764 0.000 0.843 52 L CB 1.500 43.323 42.059 -0.393 0.000 1.436 52 L HN 0.652 nan 8.230 nan 0.000 0.410 53 G N 0.996 108.920 108.800 -1.460 0.000 2.451 53 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 53 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 53 G C -2.086 172.393 174.900 -0.701 0.000 1.427 53 G CA -0.586 43.979 45.100 -0.890 0.000 0.792 53 G HN 0.777 nan 8.290 nan 0.000 0.498 54 Q N -1.186 118.479 119.800 -0.225 0.000 2.416 54 Q HA 0.723 5.062 4.340 -0.000 0.000 0.279 54 Q C -1.134 174.833 176.000 -0.055 0.000 1.101 54 Q CA -1.061 54.649 55.803 -0.155 0.000 0.830 54 Q CB 3.212 31.796 28.738 -0.257 0.000 1.402 54 Q HN 0.362 nan 8.270 nan 0.000 0.445 55 V N 1.605 121.424 119.914 -0.158 0.000 2.487 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 55 V C -1.414 174.505 176.094 -0.291 0.000 1.028 55 V CA -0.734 61.534 62.300 -0.054 0.000 0.860 55 V CB 0.892 32.778 31.823 0.105 0.000 0.991 55 V HN 0.608 nan 8.190 nan 0.000 0.427 56 Y N 2.237 122.585 120.300 0.080 0.000 2.468 56 Y HA 0.577 5.127 4.550 -0.001 0.000 0.342 56 Y C 0.293 176.227 175.900 0.056 0.000 1.021 56 Y CA -1.103 57.033 58.100 0.060 0.000 1.079 56 Y CB 1.550 40.024 38.460 0.022 0.000 1.226 56 Y HN 0.822 nan 8.280 nan 0.000 0.460 57 D N -0.234 120.288 120.400 0.204 0.000 2.466 57 D HA 0.221 4.861 4.640 -0.000 0.000 0.262 57 D C 1.368 177.717 176.300 0.082 0.000 1.177 57 D CA -0.539 53.534 54.000 0.122 0.000 1.035 57 D CB 0.590 41.454 40.800 0.106 0.000 1.105 57 D HN 0.660 nan 8.370 nan 0.000 0.551 58 G N -0.898 107.929 108.800 0.045 0.000 2.535 58 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 58 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 58 G C 0.871 175.747 174.900 -0.039 0.000 1.122 58 G CA 0.196 45.302 45.100 0.010 0.000 0.769 58 G HN 0.492 nan 8.290 nan 0.000 0.549 59 N N 0.198 118.846 118.700 -0.087 0.000 2.236 59 N HA 0.114 4.854 4.740 -0.000 0.000 0.196 59 N C 1.586 176.850 175.510 -0.409 0.000 1.114 59 N CA 0.751 53.658 53.050 -0.238 0.000 0.859 59 N CB 0.632 38.966 38.487 -0.256 0.000 0.982 59 N HN 0.342 nan 8.380 nan 0.000 0.493 60 G N 0.889 109.570 108.800 -0.198 0.000 2.143 60 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 60 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 60 G C -0.376 174.580 174.900 0.093 0.000 0.991 60 G CA 0.066 45.109 45.100 -0.094 0.000 0.689 60 G HN 0.546 nan 8.290 nan 0.000 0.522 61 H N -0.840 118.359 119.070 0.215 0.000 2.481 61 H HA 0.596 5.151 4.556 -0.001 0.000 0.339 61 H C 1.015 176.436 175.328 0.157 0.000 1.131 61 H CA -1.045 55.112 56.048 0.181 0.000 1.301 61 H CB 1.133 30.954 29.762 0.099 0.000 1.476 61 H HN 0.180 nan 8.280 nan 0.000 0.529 62 L N 2.307 123.644 121.223 0.190 0.000 2.456 62 L HA 0.026 4.365 4.340 -0.000 0.000 0.272 62 L C -0.223 176.662 176.870 0.025 0.000 1.189 62 L CA -0.288 54.520 54.840 -0.054 0.000 0.846 62 L CB 0.522 42.550 42.059 -0.053 0.000 1.111 62 L HN 0.390 nan 8.230 nan 0.000 0.475 63 V N 4.862 124.767 119.914 -0.016 0.000 2.288 63 V HA 0.201 4.320 4.120 -0.000 0.000 0.266 63 V C 0.896 177.052 176.094 0.103 0.000 1.048 63 V CA -0.262 62.076 62.300 0.064 0.000 0.842 63 V CB 0.697 32.560 31.823 0.066 0.000 1.064 63 V HN 0.684 nan 8.190 nan 0.000 0.472 64 R N 2.427 123.012 120.500 0.141 0.000 2.449 64 R HA 0.129 4.468 4.340 -0.000 0.000 0.262 64 R C -0.078 176.451 176.300 0.382 0.000 1.006 64 R CA 0.203 56.437 56.100 0.222 0.000 1.104 64 R CB 0.073 30.508 30.300 0.224 0.000 1.206 64 R HN 0.847 nan 8.270 nan 0.000 0.538 65 D N -1.397 119.210 120.400 0.344 0.000 2.692 65 D HA -0.030 4.609 4.640 -0.000 0.000 0.290 65 D C -0.005 176.515 176.300 0.368 0.000 1.455 65 D CA -0.425 53.866 54.000 0.484 0.000 0.796 65 D CB 0.003 40.983 40.800 0.299 0.000 1.131 65 D HN -0.037 nan 8.370 nan 0.000 0.467 66 S N -0.175 115.718 115.700 0.322 0.000 2.601 66 S HA 0.595 5.065 4.470 -0.000 0.000 0.271 66 S C -0.387 174.444 174.600 0.385 0.000 1.305 66 S CA -0.787 57.577 58.200 0.273 0.000 1.022 66 S CB 0.967 64.278 63.200 0.185 0.000 0.940 66 S HN 0.232 nan 8.310 nan 0.000 0.525 67 F N 2.106 122.157 119.950 0.169 0.000 2.529 67 F HA 0.735 5.262 4.527 -0.001 0.000 0.320 67 F C -1.829 174.061 175.800 0.151 0.000 1.118 67 F CA -1.186 56.913 58.000 0.165 0.000 0.915 67 F CB 1.163 40.214 39.000 0.085 0.000 1.161 67 F HN 0.560 nan 8.300 nan 0.000 0.445 68 L N 4.812 125.613 121.223 -0.703 0.000 2.370 68 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 68 L C -0.959 175.427 176.870 -0.807 0.000 1.002 68 L CA -0.575 53.910 54.840 -0.593 0.000 0.818 68 L CB 2.261 43.941 42.059 -0.631 0.000 1.325 68 L HN 0.552 nan 8.230 nan 0.000 0.418 69 E N 1.201 121.152 120.200 -0.416 0.000 2.248 69 E HA 0.687 5.037 4.350 -0.000 0.000 0.267 69 E C -1.363 175.111 176.600 -0.210 0.000 0.877 69 E CA -0.849 55.340 56.400 -0.352 0.000 0.759 69 E CB 3.080 32.770 29.700 -0.018 0.000 1.182 69 E HN 0.410 nan 8.360 nan 0.000 0.418 70 V N -0.375 119.354 119.914 -0.308 0.000 2.769 70 V HA 0.667 4.787 4.120 -0.000 0.000 0.312 70 V C -1.032 175.148 176.094 0.143 0.000 1.061 70 V CA -0.817 61.428 62.300 -0.091 0.000 0.931 70 V CB 2.165 33.882 31.823 -0.176 0.000 1.010 70 V HN 0.820 nan 8.190 nan 0.000 0.433 71 W N 5.547 126.886 121.300 0.065 0.000 2.900 71 W HA 0.690 5.350 4.660 0.000 0.000 0.336 71 W C -1.451 175.206 176.519 0.229 0.000 1.064 71 W CA -0.487 56.986 57.345 0.214 0.000 1.237 71 W CB 2.115 31.727 29.460 0.252 0.000 1.391 71 W HN 1.028 nan 8.180 nan 0.000 0.468 72 Q N 3.811 123.547 119.800 -0.107 0.000 2.482 72 Q HA 0.745 5.085 4.340 -0.000 0.000 0.286 72 Q C -1.505 174.146 176.000 -0.582 0.000 1.007 72 Q CA -0.941 54.716 55.803 -0.242 0.000 0.801 72 Q CB 1.948 30.611 28.738 -0.124 0.000 1.455 72 Q HN 0.388 nan 8.270 nan 0.000 0.398 73 A N 1.295 123.548 122.820 -0.945 0.000 2.287 73 A HA 0.491 4.811 4.320 -0.000 0.000 0.273 73 A C -0.318 176.952 177.584 -0.523 0.000 1.091 73 A CA 0.064 51.474 52.037 -1.044 0.000 0.817 73 A CB 0.114 18.465 19.000 -1.081 0.000 1.069 73 A HN 0.890 nan 8.150 nan 0.000 0.492 74 D N -0.318 119.770 120.400 -0.520 0.000 2.447 74 D HA 0.393 5.033 4.640 -0.000 0.000 0.265 74 D C 1.056 176.982 176.300 -0.623 0.000 1.250 74 D CA 0.165 53.634 54.000 -0.886 0.000 1.046 74 D CB 0.288 40.638 40.800 -0.751 0.000 1.095 74 D HN 0.455 nan 8.370 nan 0.000 0.555 75 A N -0.362 122.093 122.820 -0.609 0.000 2.125 75 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 75 A C 1.506 178.913 177.584 -0.295 0.000 1.156 75 A CA 0.972 52.769 52.037 -0.401 0.000 0.671 75 A CB -0.728 18.061 19.000 -0.352 0.000 0.794 75 A HN 0.526 nan 8.150 nan 0.000 0.459 76 N N -0.580 117.952 118.700 -0.280 0.000 2.398 76 N HA 0.138 4.878 4.740 -0.000 0.000 0.188 76 N C 0.997 176.390 175.510 -0.196 0.000 1.122 76 N CA 0.949 53.881 53.050 -0.197 0.000 0.866 76 N CB 0.255 38.649 38.487 -0.155 0.000 0.970 76 N HN 0.610 nan 8.380 nan 0.000 0.462 77 G N 1.017 109.657 108.800 -0.266 0.000 2.182 77 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 77 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 77 G C -0.419 174.317 174.900 -0.273 0.000 1.042 77 G CA -0.181 44.756 45.100 -0.271 0.000 0.775 77 G HN 0.382 nan 8.290 nan 0.000 0.501 78 E N -0.897 119.116 120.200 -0.310 0.000 2.222 78 E HA 0.506 4.856 4.350 -0.000 0.000 0.267 78 E C -0.945 175.474 176.600 -0.302 0.000 0.884 78 E CA -0.967 55.303 56.400 -0.217 0.000 0.764 78 E CB 1.387 31.026 29.700 -0.103 0.000 1.169 78 E HN 0.231 nan 8.360 nan 0.000 0.413 79 Y N 1.864 122.102 120.300 -0.102 0.000 2.365 79 Y HA 0.087 4.637 4.550 -0.000 0.000 0.340 79 Y C 0.261 176.144 175.900 -0.029 0.000 1.016 79 Y CA -0.408 57.582 58.100 -0.183 0.000 1.196 79 Y CB 0.921 39.291 38.460 -0.150 0.000 1.167 79 Y HN 0.208 nan 8.280 nan 0.000 0.509 80 Q N 4.133 123.998 119.800 0.108 0.000 2.509 80 Q HA 0.073 4.412 4.340 -0.000 0.000 0.230 80 Q C 0.406 176.578 176.000 0.285 0.000 1.089 80 Q CA -0.237 55.669 55.803 0.172 0.000 0.901 80 Q CB 0.741 29.574 28.738 0.160 0.000 1.208 80 Q HN 0.830 nan 8.270 nan 0.000 0.529 81 D N 0.506 121.131 120.400 0.374 0.000 2.234 81 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 81 D C 0.228 176.703 176.300 0.291 0.000 0.962 81 D CA 0.195 54.472 54.000 0.462 0.000 0.855 81 D CB 0.263 41.291 40.800 0.380 0.000 0.951 81 D HN 0.280 nan 8.370 nan 0.000 0.500 82 A N 0.698 123.642 122.820 0.207 0.000 2.666 82 A HA 0.176 4.496 4.320 -0.000 0.000 0.301 82 A C -0.779 176.906 177.584 0.167 0.000 1.470 82 A CA -0.518 51.614 52.037 0.157 0.000 1.159 82 A CB -1.184 17.879 19.000 0.106 0.000 1.116 82 A HN 0.281 nan 8.150 nan 0.000 0.548 83 Y N 3.423 123.777 120.300 0.091 0.000 2.465 83 Y HA 0.298 4.848 4.550 -0.000 0.000 0.331 83 Y C 0.227 176.166 175.900 0.066 0.000 1.102 83 Y CA 0.773 58.927 58.100 0.090 0.000 1.358 83 Y CB 0.347 38.866 38.460 0.098 0.000 1.213 83 Y HN 0.703 nan 8.280 nan 0.000 0.525 84 N N 5.720 124.251 118.700 -0.282 0.000 2.493 84 N HA 0.113 4.853 4.740 -0.000 0.000 0.279 84 N C -0.262 175.083 175.510 -0.274 0.000 1.082 84 N CA -0.495 52.472 53.050 -0.137 0.000 0.963 84 N CB 1.196 39.660 38.487 -0.039 0.000 1.627 84 N HN 0.839 nan 8.380 nan 0.000 0.499 85 L N 1.919 123.063 121.223 -0.131 0.000 2.353 85 L HA -0.038 4.301 4.340 -0.000 0.000 0.220 85 L C 1.603 178.436 176.870 -0.061 0.000 1.133 85 L CA 1.065 55.851 54.840 -0.089 0.000 0.798 85 L CB 0.057 42.136 42.059 0.034 0.000 0.922 85 L HN 0.624 nan 8.230 nan 0.000 0.445 86 E N -0.420 119.752 120.200 -0.047 0.000 2.216 86 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 86 E C 0.378 176.961 176.600 -0.029 0.000 0.988 86 E CA -0.123 56.264 56.400 -0.022 0.000 0.834 86 E CB 0.167 29.863 29.700 -0.007 0.000 0.772 86 E HN 0.452 nan 8.360 nan 0.000 0.479 87 N N 0.389 119.052 118.700 -0.061 0.000 2.395 87 N HA -0.047 4.693 4.740 -0.000 0.000 0.246 87 N C 0.463 175.961 175.510 -0.019 0.000 1.246 87 N CA 0.356 53.380 53.050 -0.044 0.000 0.879 87 N CB 0.871 39.307 38.487 -0.086 0.000 1.098 87 N HN 0.053 nan 8.380 nan 0.000 0.444 88 A N 1.083 123.925 122.820 0.035 0.000 2.016 88 A HA 0.039 4.358 4.320 -0.000 0.000 0.217 88 A C 0.281 177.954 177.584 0.149 0.000 1.162 88 A CA 0.896 52.982 52.037 0.082 0.000 0.662 88 A CB -0.112 18.943 19.000 0.092 0.000 0.812 88 A HN 0.562 nan 8.150 nan 0.000 0.450 89 F N 0.012 119.936 119.950 -0.043 0.000 2.574 89 F HA 0.519 5.045 4.527 -0.000 0.000 0.313 89 F C -1.602 174.159 175.800 -0.064 0.000 1.130 89 F CA -1.394 56.572 58.000 -0.057 0.000 0.936 89 F CB 1.474 40.427 39.000 -0.078 0.000 1.219 89 F HN -0.051 nan 8.300 nan 0.000 0.445 90 N N 3.397 121.454 118.700 -1.072 0.000 2.314 90 N HA 0.218 4.958 4.740 -0.000 0.000 0.294 90 N C -0.080 174.796 175.510 -1.057 0.000 1.029 90 N CA -0.392 52.224 53.050 -0.723 0.000 0.845 90 N CB 2.215 40.441 38.487 -0.435 0.000 1.321 90 N HN 0.574 nan 8.380 nan 0.000 0.481 91 S N 0.688 116.121 115.700 -0.445 0.000 2.428 91 S HA 0.036 4.506 4.470 -0.000 0.000 0.230 91 S C 0.331 175.006 174.600 0.125 0.000 1.014 91 S CA 0.625 58.678 58.200 -0.245 0.000 0.957 91 S CB -0.049 62.915 63.200 -0.395 0.000 0.784 91 S HN 0.535 nan 8.310 nan 0.000 0.499 92 F N 0.893 121.005 119.950 0.270 0.000 2.450 92 F HA 0.670 5.196 4.527 -0.001 0.000 0.332 92 F C 0.291 176.225 175.800 0.223 0.000 1.093 92 F CA -0.384 57.852 58.000 0.392 0.000 1.003 92 F CB 1.311 40.576 39.000 0.442 0.000 1.151 92 F HN 0.019 nan 8.300 nan 0.000 0.474 93 G N 4.603 112.947 108.800 -0.760 0.000 2.660 93 G HA2 0.626 4.586 3.960 -0.000 0.000 0.290 93 G HA3 0.626 4.586 3.960 -0.000 0.000 0.290 93 G C -2.002 172.411 174.900 -0.813 0.000 1.432 93 G CA -1.153 43.603 45.100 -0.573 0.000 0.807 93 G HN 0.656 nan 8.290 nan 0.000 0.485 94 R N -0.443 119.750 120.500 -0.510 0.000 2.725 94 R HA 0.820 5.159 4.340 -0.000 0.000 0.277 94 R C -1.241 174.598 176.300 -0.768 0.000 0.987 94 R CA -0.767 55.036 56.100 -0.495 0.000 0.901 94 R CB 2.312 32.597 30.300 -0.025 0.000 1.207 94 R HN 0.621 nan 8.270 nan 0.000 0.463 95 T N -0.336 113.772 114.554 -0.742 0.000 2.762 95 T HA 0.804 5.154 4.350 -0.000 0.000 0.301 95 T C -1.797 172.771 174.700 -0.221 0.000 1.299 95 T CA -0.362 61.270 62.100 -0.781 0.000 1.005 95 T CB 1.992 70.538 68.868 -0.536 0.000 1.377 95 T HN 0.759 nan 8.240 nan 0.000 0.504 96 A N 1.048 123.929 122.820 0.102 0.000 2.606 96 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 96 A C -0.197 177.541 177.584 0.257 0.000 1.082 96 A CA -0.415 51.809 52.037 0.311 0.000 0.685 96 A CB 1.141 20.490 19.000 0.581 0.000 1.284 96 A HN 1.143 nan 8.150 nan 0.000 0.408 97 T N -0.399 114.303 114.554 0.245 0.000 2.882 97 T HA 0.567 4.917 4.350 -0.000 0.000 0.287 97 T C 0.486 175.190 174.700 0.007 0.000 0.992 97 T CA 0.297 62.512 62.100 0.191 0.000 1.076 97 T CB 0.663 69.670 68.868 0.232 0.000 0.961 97 T HN 1.547 nan 8.240 nan 0.000 0.490 98 T N 1.148 115.700 114.554 -0.004 0.000 2.902 98 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 98 T C 0.638 175.351 174.700 0.022 0.000 1.012 98 T CA -0.621 61.429 62.100 -0.083 0.000 1.151 98 T CB -0.169 68.690 68.868 -0.014 0.000 0.946 98 T HN 0.437 nan 8.240 nan 0.000 0.542 99 F N 1.507 121.482 119.950 0.042 0.000 2.451 99 F HA 0.037 4.563 4.527 -0.001 0.000 0.299 99 F C 1.858 177.681 175.800 0.037 0.000 1.101 99 F CA 0.191 58.219 58.000 0.046 0.000 1.436 99 F CB -0.662 38.364 39.000 0.044 0.000 1.074 99 F HN 0.703 nan 8.300 nan 0.000 0.553 100 D N 0.067 120.569 120.400 0.169 0.000 2.525 100 D HA 0.119 4.758 4.640 -0.000 0.000 0.261 100 D C 2.206 178.549 176.300 0.072 0.000 1.379 100 D CA 0.605 54.669 54.000 0.107 0.000 1.074 100 D CB -0.967 39.881 40.800 0.080 0.000 0.939 100 D HN 0.042 nan 8.370 nan 0.000 0.272 101 A N 0.258 123.106 122.820 0.047 0.000 1.986 101 A HA 0.128 4.448 4.320 -0.000 0.000 0.220 101 A C 1.961 179.556 177.584 0.019 0.000 1.171 101 A CA 2.798 54.851 52.037 0.028 0.000 0.640 101 A CB -1.418 17.591 19.000 0.015 0.000 0.811 101 A HN 1.072 nan 8.150 nan 0.000 0.451 102 G N -0.925 107.894 108.800 0.031 0.000 2.225 102 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 102 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 102 G C -0.153 174.748 174.900 0.001 0.000 1.060 102 G CA 0.613 45.732 45.100 0.032 0.000 0.833 102 G HN 0.875 nan 8.290 nan 0.000 0.498 103 E N -0.020 120.175 120.200 -0.007 0.000 2.199 103 E HA 0.633 4.982 4.350 -0.000 0.000 0.269 103 E C 0.660 177.255 176.600 -0.008 0.000 0.899 103 E CA -1.426 54.923 56.400 -0.085 0.000 0.772 103 E CB 1.153 30.779 29.700 -0.125 0.000 1.155 103 E HN 0.430 nan 8.360 nan 0.000 0.408 104 W N 2.639 123.932 121.300 -0.012 0.000 2.578 104 W HA 0.685 5.345 4.660 -0.000 0.000 0.353 104 W C -0.931 175.558 176.519 -0.049 0.000 1.088 104 W CA -0.890 56.437 57.345 -0.030 0.000 1.235 104 W CB 0.806 30.243 29.460 -0.038 0.000 1.362 104 W HN 0.560 nan 8.180 nan 0.000 0.592 105 T N -0.087 114.622 114.554 0.259 0.000 2.900 105 T HA 0.689 5.038 4.350 -0.000 0.000 0.303 105 T C -1.890 172.846 174.700 0.061 0.000 1.142 105 T CA -0.752 61.381 62.100 0.056 0.000 1.007 105 T CB 2.204 71.031 68.868 -0.068 0.000 1.156 105 T HN 0.548 nan 8.240 nan 0.000 0.490 106 L N 1.792 122.968 121.223 -0.078 0.000 2.513 106 L HA 0.521 4.861 4.340 -0.000 0.000 0.261 106 L C -1.439 175.258 176.870 -0.289 0.000 0.945 106 L CA -0.421 54.348 54.840 -0.119 0.000 0.848 106 L CB 2.142 44.248 42.059 0.079 0.000 1.334 106 L HN 0.890 nan 8.230 nan 0.000 0.407 107 H N 3.118 122.217 119.070 0.048 0.000 2.551 107 H HA 0.643 5.199 4.556 -0.000 0.000 0.321 107 H C -0.548 174.829 175.328 0.081 0.000 1.028 107 H CA -0.231 55.866 56.048 0.081 0.000 1.215 107 H CB 1.941 31.752 29.762 0.082 0.000 1.414 107 H HN 0.658 nan 8.280 nan 0.000 0.480 108 T N 1.604 116.256 114.554 0.164 0.000 2.612 108 T HA 0.467 4.816 4.350 -0.000 0.000 0.296 108 T C -1.106 173.606 174.700 0.020 0.000 1.148 108 T CA -0.373 61.808 62.100 0.135 0.000 1.077 108 T CB 1.068 70.014 68.868 0.129 0.000 1.591 108 T HN 0.385 nan 8.240 nan 0.000 0.479 109 V N 0.042 119.929 119.914 -0.045 0.000 3.001 109 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 109 V C -0.393 175.578 176.094 -0.205 0.000 1.099 109 V CA -1.089 61.068 62.300 -0.239 0.000 0.989 109 V CB 1.664 33.199 31.823 -0.481 0.000 1.040 109 V HN 0.941 nan 8.190 nan 0.000 0.434 110 K N 3.472 123.710 120.400 -0.269 0.000 2.379 110 K HA 0.372 4.692 4.320 -0.000 0.000 0.284 110 K C -2.373 174.005 176.600 -0.370 0.000 1.044 110 K CA -1.516 54.532 56.287 -0.398 0.000 0.974 110 K CB 0.788 32.990 32.500 -0.497 0.000 0.962 110 K HN 0.654 nan 8.250 nan 0.000 0.474 111 P HA 0.060 nan 4.420 nan 0.000 0.271 111 P C -0.174 176.944 177.300 -0.303 0.000 1.216 111 P CA -0.313 62.592 63.100 -0.325 0.000 0.776 111 P CB 0.978 32.503 31.700 -0.292 0.000 0.881 112 G N 1.582 110.192 108.800 -0.316 0.000 2.616 112 G HA2 0.351 4.311 3.960 -0.000 0.000 0.268 112 G HA3 0.351 4.311 3.960 -0.000 0.000 0.268 112 G C -0.482 174.297 174.900 -0.203 0.000 1.213 112 G CA -0.524 44.433 45.100 -0.239 0.000 0.926 112 G HN 0.369 nan 8.290 nan 0.000 0.523 113 V N 0.020 119.858 119.914 -0.127 0.000 2.649 113 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 113 V C 0.608 176.667 176.094 -0.059 0.000 1.055 113 V CA -0.222 62.041 62.300 -0.061 0.000 1.023 113 V CB 1.105 32.916 31.823 -0.020 0.000 0.992 113 V HN 0.750 nan 8.190 nan 0.000 0.480 114 V N 2.494 122.407 119.914 -0.002 0.000 2.914 114 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 114 V C -0.498 175.638 176.094 0.069 0.000 1.084 114 V CA -1.066 61.255 62.300 0.034 0.000 0.963 114 V CB 2.293 34.164 31.823 0.080 0.000 1.025 114 V HN 0.729 nan 8.190 nan 0.000 0.432 115 N N 2.890 121.624 118.700 0.056 0.000 2.492 115 N HA 0.387 5.127 4.740 -0.000 0.000 0.289 115 N C -0.331 175.205 175.510 0.045 0.000 1.133 115 N CA -0.369 52.707 53.050 0.043 0.000 0.961 115 N CB 1.310 39.813 38.487 0.027 0.000 1.186 115 N HN 1.035 nan 8.380 nan 0.000 0.493 116 N N -0.455 118.259 118.700 0.024 0.000 2.364 116 N HA 0.203 4.943 4.740 -0.000 0.000 0.264 116 N C 0.814 176.326 175.510 0.004 0.000 1.263 116 N CA -0.345 52.707 53.050 0.003 0.000 0.959 116 N CB -0.011 38.466 38.487 -0.017 0.000 1.204 116 N HN 0.442 nan 8.380 nan 0.000 0.550 117 A N -0.226 122.590 122.820 -0.006 0.000 1.948 117 A HA -0.072 4.247 4.320 -0.000 0.000 0.220 117 A C 2.059 179.644 177.584 0.001 0.000 1.177 117 A CA 2.358 54.394 52.037 -0.002 0.000 0.636 117 A CB -1.505 17.490 19.000 -0.008 0.000 0.815 117 A HN 0.913 nan 8.150 nan 0.000 0.449 118 A N -2.173 120.647 122.820 -0.001 0.000 2.206 118 A HA 0.383 4.703 4.320 -0.000 0.000 0.211 118 A C 1.870 179.456 177.584 0.004 0.000 1.158 118 A CA 1.321 53.359 52.037 0.001 0.000 0.761 118 A CB -0.862 18.137 19.000 -0.002 0.000 0.801 118 A HN 1.964 nan 8.150 nan 0.000 0.473 119 G N -1.991 106.813 108.800 0.006 0.000 2.157 119 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.239 119 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.239 119 G C 0.063 174.968 174.900 0.009 0.000 0.982 119 G CA 0.036 45.141 45.100 0.009 0.000 0.650 119 G HN 0.833 nan 8.290 nan 0.000 0.527 120 V N 2.654 122.573 119.914 0.008 0.000 2.432 120 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 120 V C -1.384 174.721 176.094 0.017 0.000 1.043 120 V CA -1.691 60.614 62.300 0.010 0.000 0.925 120 V CB 1.475 33.301 31.823 0.005 0.000 0.985 120 V HN 0.203 nan 8.190 nan 0.000 0.466 121 P HA 0.186 nan 4.420 nan 0.000 0.271 121 P C -0.663 176.667 177.300 0.050 0.000 1.216 121 P CA -0.004 63.116 63.100 0.034 0.000 0.771 121 P CB 0.649 32.365 31.700 0.026 0.000 0.864 122 M N 1.845 121.493 119.600 0.080 0.000 2.478 122 M HA 0.511 4.991 4.480 -0.000 0.000 0.327 122 M C 0.709 177.120 176.300 0.185 0.000 1.187 122 M CA -0.890 54.478 55.300 0.113 0.000 1.022 122 M CB 1.600 34.246 32.600 0.077 0.000 1.629 122 M HN 0.301 nan 8.290 nan 0.000 0.461 123 A N 2.381 125.360 122.820 0.265 0.000 2.425 123 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 123 A C -2.416 175.376 177.584 0.346 0.000 1.077 123 A CA -1.139 51.085 52.037 0.311 0.000 0.781 123 A CB -0.836 18.407 19.000 0.406 0.000 1.020 123 A HN 0.450 nan 8.150 nan 0.000 0.494 124 P HA 0.095 nan 4.420 nan 0.000 0.261 124 P C -0.590 176.803 177.300 0.154 0.000 1.173 124 P CA 1.089 64.272 63.100 0.138 0.000 0.760 124 P CB 0.191 31.942 31.700 0.086 0.000 0.783 125 H N 1.869 120.853 119.070 -0.143 0.000 3.037 125 H HA 0.545 5.100 4.556 -0.000 0.000 0.355 125 H C -1.359 173.812 175.328 -0.261 0.000 1.263 125 H CA -1.080 54.690 56.048 -0.462 0.000 1.129 125 H CB 0.805 30.000 29.762 -0.946 0.000 1.861 125 H HN 0.160 nan 8.280 nan 0.000 0.546 126 I N 2.177 122.570 120.570 -0.295 0.000 2.406 126 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 126 I C -0.358 175.735 176.117 -0.041 0.000 0.999 126 I CA -0.791 60.409 61.300 -0.167 0.000 1.124 126 I CB 1.519 39.428 38.000 -0.152 0.000 1.289 126 I HN 0.378 nan 8.210 nan 0.000 0.441 127 N N 7.789 126.554 118.700 0.109 0.000 2.458 127 N HA 0.466 5.206 4.740 -0.000 0.000 0.270 127 N C -0.694 174.933 175.510 0.194 0.000 1.102 127 N CA 0.007 53.188 53.050 0.218 0.000 0.967 127 N CB 1.823 40.513 38.487 0.337 0.000 1.078 127 N HN 0.435 nan 8.380 nan 0.000 0.471 128 I N 0.886 121.580 120.570 0.207 0.000 2.569 128 I HA 0.233 4.403 4.170 -0.000 0.000 0.296 128 I C -0.128 176.120 176.117 0.219 0.000 1.028 128 I CA -0.617 60.767 61.300 0.141 0.000 1.082 128 I CB 1.861 39.908 38.000 0.079 0.000 1.264 128 I HN 0.223 nan 8.210 nan 0.000 0.429 129 S N 5.939 121.717 115.700 0.130 0.000 2.519 129 S HA 0.570 5.040 4.470 -0.000 0.000 0.309 129 S C -0.804 173.719 174.600 -0.129 0.000 1.100 129 S CA -0.479 57.733 58.200 0.021 0.000 1.059 129 S CB 1.782 65.028 63.200 0.077 0.000 1.008 129 S HN 0.398 nan 8.310 nan 0.000 0.478 130 L N 4.062 125.116 121.223 -0.282 0.000 2.307 130 L HA 0.778 5.118 4.340 -0.000 0.000 0.284 130 L C -1.790 174.874 176.870 -0.342 0.000 1.023 130 L CA -0.155 54.570 54.840 -0.191 0.000 0.810 130 L CB 0.296 42.291 42.059 -0.106 0.000 1.231 130 L HN 0.541 nan 8.230 nan 0.000 0.423 131 F N 4.151 124.134 119.950 0.055 0.000 2.563 131 F HA 0.936 5.462 4.527 -0.001 0.000 0.316 131 F C 0.200 176.052 175.800 0.087 0.000 1.076 131 F CA -0.106 57.953 58.000 0.099 0.000 0.921 131 F CB 2.152 41.277 39.000 0.209 0.000 1.209 131 F HN 0.755 nan 8.300 nan 0.000 0.462 132 A N 1.634 124.585 122.820 0.218 0.000 2.522 132 A HA 0.563 4.883 4.320 -0.000 0.000 0.294 132 A C -1.155 176.461 177.584 0.053 0.000 1.001 132 A CA -1.235 50.875 52.037 0.121 0.000 0.642 132 A CB 1.121 20.182 19.000 0.102 0.000 1.326 132 A HN 0.889 nan 8.150 nan 0.000 0.435 133 R N 0.461 120.967 120.500 0.010 0.000 2.679 133 R HA 0.448 4.788 4.340 -0.000 0.000 0.268 133 R C 0.926 177.223 176.300 -0.006 0.000 1.044 133 R CA 0.894 56.981 56.100 -0.023 0.000 1.105 133 R CB 0.208 30.467 30.300 -0.068 0.000 0.989 133 R HN 2.589 nan 8.270 nan 0.000 0.447 134 G N 2.217 111.009 108.800 -0.013 0.000 2.179 134 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.260 134 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.260 134 G C 0.079 174.965 174.900 -0.024 0.000 0.977 134 G CA 0.284 45.376 45.100 -0.014 0.000 0.641 134 G HN 0.598 nan 8.290 nan 0.000 0.533 135 I N 1.717 122.275 120.570 -0.021 0.000 2.371 135 I HA 0.261 4.431 4.170 -0.000 0.000 0.282 135 I C 0.926 177.026 176.117 -0.029 0.000 1.031 135 I CA -0.991 60.279 61.300 -0.051 0.000 1.180 135 I CB 1.179 39.132 38.000 -0.078 0.000 1.336 135 I HN -0.077 nan 8.210 nan 0.000 0.467 136 N N 5.182 123.857 118.700 -0.042 0.000 2.244 136 N HA 0.011 4.751 4.740 -0.000 0.000 0.183 136 N C 0.304 175.803 175.510 -0.017 0.000 1.016 136 N CA 1.276 54.312 53.050 -0.023 0.000 0.866 136 N CB 0.645 39.113 38.487 -0.032 0.000 0.980 136 N HN 0.527 nan 8.380 nan 0.000 0.430 137 I N 1.434 121.959 120.570 -0.075 0.000 2.569 137 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 137 I C -0.409 175.541 176.117 -0.279 0.000 1.088 137 I CA -0.911 60.317 61.300 -0.120 0.000 1.047 137 I CB 1.419 39.322 38.000 -0.161 0.000 1.237 137 I HN 0.110 nan 8.210 nan 0.000 0.421 138 H N 6.669 125.525 119.070 -0.357 0.000 2.929 138 H HA 0.187 4.743 4.556 -0.001 0.000 0.358 138 H C -1.292 173.619 175.328 -0.696 0.000 1.111 138 H CA -0.183 55.440 56.048 -0.709 0.000 1.409 138 H CB 0.422 29.258 29.762 -1.544 0.000 1.373 138 H HN 0.484 nan 8.280 nan 0.000 0.610 139 L N 3.110 123.935 121.223 -0.664 0.000 2.307 139 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 139 L C 0.372 177.005 176.870 -0.394 0.000 1.051 139 L CA -0.602 53.865 54.840 -0.622 0.000 0.804 139 L CB 0.900 42.422 42.059 -0.895 0.000 1.197 139 L HN 0.562 nan 8.230 nan 0.000 0.431 140 H N 1.355 120.441 119.070 0.028 0.000 2.457 140 H HA 0.524 5.080 4.556 -0.001 0.000 0.335 140 H C -0.392 175.232 175.328 0.494 0.000 1.115 140 H CA -0.210 56.010 56.048 0.287 0.000 1.219 140 H CB 2.311 32.308 29.762 0.392 0.000 1.471 140 H HN 0.527 nan 8.280 nan 0.000 0.491 141 T N 2.001 116.933 114.554 0.630 0.000 2.731 141 T HA 0.519 4.869 4.350 -0.000 0.000 0.300 141 T C -0.989 174.020 174.700 0.515 0.000 1.283 141 T CA -0.786 61.648 62.100 0.557 0.000 1.005 141 T CB 1.787 70.892 68.868 0.395 0.000 1.420 141 T HN 0.618 nan 8.240 nan 0.000 0.503 142 R N 0.900 121.679 120.500 0.465 0.000 2.744 142 R HA 0.646 4.986 4.340 -0.000 0.000 0.279 142 R C -1.283 174.951 176.300 -0.110 0.000 0.977 142 R CA -0.882 55.330 56.100 0.187 0.000 0.906 142 R CB 2.137 32.538 30.300 0.169 0.000 1.197 142 R HN 0.531 nan 8.270 nan 0.000 0.463 143 L N 2.973 123.918 121.223 -0.464 0.000 2.305 143 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 143 L C -1.495 174.873 176.870 -0.836 0.000 1.013 143 L CA -0.598 53.696 54.840 -0.910 0.000 0.819 143 L CB 0.632 41.997 42.059 -1.156 0.000 1.227 143 L HN 0.572 nan 8.230 nan 0.000 0.417 144 Y N 3.572 123.489 120.300 -0.638 0.000 2.567 144 Y HA 0.535 5.085 4.550 -0.001 0.000 0.333 144 Y C -0.577 174.882 175.900 -0.735 0.000 1.106 144 Y CA -0.363 57.417 58.100 -0.534 0.000 1.157 144 Y CB 1.729 40.092 38.460 -0.162 0.000 1.277 144 Y HN 0.362 nan 8.280 nan 0.000 0.490 145 F N 0.945 120.900 119.950 0.010 0.000 2.436 145 F HA 0.214 4.741 4.527 -0.000 0.000 0.340 145 F C 1.021 176.861 175.800 0.065 0.000 1.113 145 F CA -1.163 56.768 58.000 -0.116 0.000 1.022 145 F CB 1.019 39.813 39.000 -0.344 0.000 1.128 145 F HN 0.567 nan 8.300 nan 0.000 0.466 146 D N 0.434 121.018 120.400 0.306 0.000 2.263 146 D HA -0.210 4.430 4.640 -0.000 0.000 0.208 146 D C 0.890 177.326 176.300 0.227 0.000 0.971 146 D CA 1.230 55.375 54.000 0.242 0.000 0.867 146 D CB -0.493 40.436 40.800 0.214 0.000 0.929 146 D HN 0.591 nan 8.370 nan 0.000 0.492 147 D N -0.241 120.334 120.400 0.291 0.000 2.319 147 D HA -0.043 4.596 4.640 -0.000 0.000 0.230 147 D C 0.394 176.781 176.300 0.145 0.000 1.094 147 D CA 0.016 54.134 54.000 0.196 0.000 0.856 147 D CB -0.175 40.747 40.800 0.204 0.000 0.915 147 D HN 0.117 nan 8.370 nan 0.000 0.517 148 E N 0.070 120.369 120.200 0.164 0.000 2.869 148 E HA 0.308 4.658 4.350 -0.000 0.000 0.207 148 E C 1.254 177.919 176.600 0.108 0.000 0.986 148 E CA -0.237 56.242 56.400 0.131 0.000 1.131 148 E CB 0.902 30.712 29.700 0.183 0.000 1.098 148 E HN 0.292 nan 8.360 nan 0.000 0.459 149 A N 0.845 123.718 122.820 0.088 0.000 1.927 149 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 149 A C 2.095 179.703 177.584 0.040 0.000 1.185 149 A CA 1.634 53.706 52.037 0.058 0.000 0.639 149 A CB -0.252 18.777 19.000 0.049 0.000 0.820 149 A HN 0.271 nan 8.150 nan 0.000 0.451 150 Q N -0.898 118.926 119.800 0.040 0.000 2.050 150 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 150 Q C 2.487 178.505 176.000 0.031 0.000 0.980 150 Q CA 1.474 57.294 55.803 0.028 0.000 0.840 150 Q CB -0.395 28.357 28.738 0.023 0.000 0.898 150 Q HN 0.702 nan 8.270 nan 0.000 0.424 151 A N 1.492 124.341 122.820 0.047 0.000 1.898 151 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 151 A C 1.770 179.388 177.584 0.057 0.000 1.181 151 A CA 1.510 53.583 52.037 0.060 0.000 0.620 151 A CB -0.493 18.558 19.000 0.085 0.000 0.819 151 A HN 0.280 nan 8.150 nan 0.000 0.442 152 N N 0.786 119.518 118.700 0.053 0.000 2.104 152 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 152 N C 1.806 177.282 175.510 -0.058 0.000 1.024 152 N CA 1.654 54.693 53.050 -0.018 0.000 0.853 152 N CB -0.650 37.824 38.487 -0.023 0.000 1.008 152 N HN 0.472 nan 8.380 nan 0.000 0.424 153 A N 1.007 123.813 122.820 -0.023 0.000 1.972 153 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 153 A C 1.748 179.318 177.584 -0.023 0.000 1.169 153 A CA 1.350 53.372 52.037 -0.025 0.000 0.635 153 A CB -0.165 18.830 19.000 -0.008 0.000 0.810 153 A HN 0.277 nan 8.150 nan 0.000 0.446 154 K N -1.328 119.066 120.400 -0.010 0.000 2.372 154 K HA 0.145 4.465 4.320 -0.000 0.000 0.200 154 K C -0.007 176.590 176.600 -0.004 0.000 1.022 154 K CA -0.275 56.010 56.287 -0.005 0.000 1.125 154 K CB -0.064 32.440 32.500 0.006 0.000 0.855 154 K HN 0.406 nan 8.250 nan 0.000 0.524 155 C N 3.687 122.978 119.300 -0.014 0.000 2.648 155 C HA 0.120 4.580 4.460 -0.000 0.000 0.415 155 C C -0.978 173.997 174.990 -0.026 0.000 1.366 155 C CA -1.788 57.228 59.018 -0.004 0.000 1.756 155 C CB 0.417 28.156 27.740 -0.002 0.000 2.549 155 C HN 0.316 nan 8.230 nan 0.000 0.597 156 P HA -0.076 nan 4.420 nan 0.000 0.221 156 P C 1.447 178.724 177.300 -0.038 0.000 1.150 156 P CA 1.226 64.312 63.100 -0.024 0.000 0.800 156 P CB 0.044 31.732 31.700 -0.020 0.000 0.787 157 V N -0.441 119.441 119.914 -0.054 0.000 2.379 157 V HA -0.122 3.998 4.120 -0.000 0.000 0.243 157 V C 2.478 178.556 176.094 -0.026 0.000 1.035 157 V CA 1.038 63.290 62.300 -0.080 0.000 1.035 157 V CB -1.114 30.602 31.823 -0.180 0.000 0.673 157 V HN -0.010 nan 8.190 nan 0.000 0.457 158 L N 0.767 121.945 121.223 -0.074 0.000 2.083 158 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 158 L C 2.090 178.927 176.870 -0.054 0.000 1.083 158 L CA 1.761 56.523 54.840 -0.129 0.000 0.752 158 L CB -0.995 40.832 42.059 -0.386 0.000 0.899 158 L HN 0.334 nan 8.230 nan 0.000 0.433 159 N N -0.884 117.790 118.700 -0.043 0.000 2.512 159 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 159 N C 1.743 177.255 175.510 0.003 0.000 1.073 159 N CA 0.631 53.667 53.050 -0.022 0.000 0.911 159 N CB 0.005 38.478 38.487 -0.022 0.000 0.964 159 N HN 0.382 nan 8.380 nan 0.000 0.447 160 L N 0.454 121.690 121.223 0.022 0.000 2.395 160 L HA 0.120 4.460 4.340 -0.000 0.000 0.218 160 L C 0.453 177.361 176.870 0.064 0.000 1.130 160 L CA 0.275 55.142 54.840 0.046 0.000 0.826 160 L CB 0.031 42.125 42.059 0.057 0.000 0.941 160 L HN -0.005 nan 8.230 nan 0.000 0.451 161 I N 0.158 120.767 120.570 0.065 0.000 2.379 161 I HA -0.035 4.135 4.170 -0.000 0.000 0.290 161 I C 1.370 177.498 176.117 0.018 0.000 1.063 161 I CA -0.030 61.300 61.300 0.051 0.000 1.351 161 I CB 0.904 38.930 38.000 0.044 0.000 1.410 161 I HN 0.150 nan 8.210 nan 0.000 0.505 162 E N 4.207 124.417 120.200 0.017 0.000 2.035 162 E HA -0.210 4.140 4.350 -0.000 0.000 0.204 162 E C 0.341 176.940 176.600 -0.003 0.000 1.025 162 E CA 1.272 57.677 56.400 0.007 0.000 0.835 162 E CB 0.072 29.777 29.700 0.007 0.000 0.764 162 E HN 0.567 nan 8.360 nan 0.000 0.457 163 Q N 0.289 120.084 119.800 -0.008 0.000 2.307 163 Q HA 0.088 4.428 4.340 -0.000 0.000 0.259 163 Q C -1.880 174.108 176.000 -0.021 0.000 0.998 163 Q CA -1.574 54.220 55.803 -0.015 0.000 0.923 163 Q CB 1.042 29.769 28.738 -0.019 0.000 1.196 163 Q HN 0.042 nan 8.270 nan 0.000 0.416 164 P HA -0.231 nan 4.420 nan 0.000 0.216 164 P C 0.756 178.040 177.300 -0.027 0.000 1.154 164 P CA 1.513 64.599 63.100 -0.024 0.000 0.865 164 P CB 0.469 32.157 31.700 -0.019 0.000 0.789 165 Q N -0.696 119.089 119.800 -0.026 0.000 2.135 165 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 165 Q C 2.128 178.105 176.000 -0.037 0.000 0.981 165 Q CA 1.426 57.212 55.803 -0.028 0.000 0.856 165 Q CB -0.768 27.953 28.738 -0.027 0.000 0.902 165 Q HN 0.319 nan 8.270 nan 0.000 0.425 166 R N 0.344 120.818 120.500 -0.042 0.000 2.115 166 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 166 R C 2.221 178.486 176.300 -0.059 0.000 1.111 166 R CA 0.956 57.020 56.100 -0.060 0.000 0.976 166 R CB -0.208 30.052 30.300 -0.067 0.000 0.870 166 R HN 0.248 nan 8.270 nan 0.000 0.445 167 R N 1.085 121.556 120.500 -0.047 0.000 2.105 167 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 167 R C 1.967 178.244 176.300 -0.039 0.000 1.135 167 R CA 1.471 57.540 56.100 -0.051 0.000 0.967 167 R CB -0.180 30.081 30.300 -0.066 0.000 0.861 167 R HN 0.366 nan 8.270 nan 0.000 0.442 168 E N -0.234 119.950 120.200 -0.027 0.000 2.265 168 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 168 E C 1.875 178.487 176.600 0.020 0.000 0.996 168 E CA 1.594 57.992 56.400 -0.003 0.000 0.832 168 E CB -0.077 29.619 29.700 -0.006 0.000 0.756 168 E HN 0.481 nan 8.360 nan 0.000 0.491 169 T N -1.042 113.509 114.554 -0.004 0.000 3.007 169 T HA -0.069 4.280 4.350 -0.000 0.000 0.270 169 T C 1.582 176.354 174.700 0.121 0.000 1.107 169 T CA 0.628 62.722 62.100 -0.010 0.000 1.118 169 T CB -0.093 68.716 68.868 -0.099 0.000 0.889 169 T HN 0.106 nan 8.240 nan 0.000 0.506 170 L N 0.318 121.647 121.223 0.178 0.000 2.628 170 L HA 0.467 4.807 4.340 -0.000 0.000 0.229 170 L C 0.262 177.330 176.870 0.331 0.000 1.137 170 L CA -0.144 54.913 54.840 0.360 0.000 0.909 170 L CB -0.046 42.173 42.059 0.266 0.000 1.137 170 L HN 0.288 nan 8.230 nan 0.000 0.470 171 I N 0.783 121.508 120.570 0.258 0.000 2.321 171 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 171 I C 0.554 176.821 176.117 0.250 0.000 0.998 171 I CA -0.418 60.990 61.300 0.180 0.000 1.227 171 I CB 1.520 39.587 38.000 0.111 0.000 1.368 171 I HN -0.047 nan 8.210 nan 0.000 0.466 172 A N 5.141 128.063 122.820 0.170 0.000 2.388 172 A HA 0.616 4.936 4.320 -0.000 0.000 0.257 172 A C 0.334 178.113 177.584 0.326 0.000 1.095 172 A CA -0.487 51.714 52.037 0.273 0.000 0.791 172 A CB 0.322 19.385 19.000 0.104 0.000 1.029 172 A HN 0.753 nan 8.150 nan 0.000 0.489 173 K N 2.732 123.319 120.400 0.312 0.000 2.264 173 K HA 0.427 4.747 4.320 -0.000 0.000 0.277 173 K C 0.199 176.938 176.600 0.232 0.000 1.067 173 K CA -0.551 55.885 56.287 0.249 0.000 0.900 173 K CB 0.353 32.938 32.500 0.142 0.000 1.124 173 K HN 0.909 nan 8.250 nan 0.000 0.469 174 R N 1.266 121.887 120.500 0.202 0.000 2.623 174 R HA 0.344 4.684 4.340 -0.000 0.000 0.271 174 R C 0.150 176.370 176.300 -0.134 0.000 1.043 174 R CA 0.834 56.810 56.100 -0.207 0.000 1.083 174 R CB -0.214 29.925 30.300 -0.269 0.000 0.974 174 R HN 1.012 nan 8.270 nan 0.000 0.436 175 C N 0.428 119.605 119.300 -0.205 0.000 3.276 175 C HA 0.675 5.135 4.460 -0.000 0.000 0.370 175 C C -1.028 173.879 174.990 -0.138 0.000 1.624 175 C CA -1.016 57.932 59.018 -0.117 0.000 1.179 175 C CB 1.416 29.119 27.740 -0.062 0.000 1.909 175 C HN 0.905 nan 8.230 nan 0.000 0.434 176 E N -0.347 119.803 120.200 -0.084 0.000 2.292 176 E HA 0.718 5.068 4.350 -0.000 0.000 0.272 176 E C -1.905 174.671 176.600 -0.040 0.000 0.881 176 E CA -0.461 55.900 56.400 -0.066 0.000 0.754 176 E CB 2.315 31.984 29.700 -0.051 0.000 1.201 176 E HN 0.651 nan 8.360 nan 0.000 0.425 177 V N 4.536 124.433 119.914 -0.027 0.000 2.443 177 V HA 0.219 4.339 4.120 -0.000 0.000 0.293 177 V C -0.828 175.267 176.094 0.001 0.000 1.021 177 V CA -0.651 61.642 62.300 -0.011 0.000 0.848 177 V CB 1.645 33.464 31.823 -0.006 0.000 0.998 177 V HN 0.927 nan 8.190 nan 0.000 0.424 178 D N 4.311 124.712 120.400 0.001 0.000 2.689 178 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 178 D C 1.313 177.614 176.300 0.002 0.000 1.148 178 D CA 1.581 55.584 54.000 0.005 0.000 0.656 178 D CB -0.930 39.879 40.800 0.015 0.000 1.050 178 D HN 1.420 nan 8.370 nan 0.000 0.426 179 G N -0.222 108.575 108.800 -0.006 0.000 2.225 179 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 179 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 179 G C 0.253 175.149 174.900 -0.008 0.000 1.024 179 G CA 1.110 46.204 45.100 -0.010 0.000 0.784 179 G HN 0.643 nan 8.290 nan 0.000 0.507 180 K N 0.437 120.834 120.400 -0.005 0.000 2.270 180 K HA 0.657 4.977 4.320 -0.000 0.000 0.255 180 K C 0.427 177.016 176.600 -0.018 0.000 0.936 180 K CA -0.386 55.904 56.287 0.005 0.000 0.809 180 K CB 1.041 33.561 32.500 0.032 0.000 1.131 180 K HN -0.007 nan 8.250 nan 0.000 0.427 181 T N 2.493 117.034 114.554 -0.022 0.000 2.853 181 T HA 0.485 4.834 4.350 -0.000 0.000 0.298 181 T C -0.442 174.215 174.700 -0.072 0.000 0.978 181 T CA 0.048 62.099 62.100 -0.081 0.000 1.152 181 T CB 0.627 69.448 68.868 -0.078 0.000 0.914 181 T HN 0.637 nan 8.240 nan 0.000 0.539 182 A N 3.216 125.934 122.820 -0.169 0.000 2.498 182 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 182 A C -1.814 175.633 177.584 -0.227 0.000 1.075 182 A CA -0.894 51.087 52.037 -0.094 0.000 0.714 182 A CB 1.353 20.322 19.000 -0.051 0.000 1.299 182 A HN 0.752 nan 8.150 nan 0.000 0.407 183 Y N -0.056 120.287 120.300 0.072 0.000 2.421 183 Y HA 0.615 5.165 4.550 -0.000 0.000 0.339 183 Y C 0.198 176.135 175.900 0.062 0.000 0.996 183 Y CA -0.500 57.666 58.100 0.110 0.000 1.046 183 Y CB 2.024 40.609 38.460 0.208 0.000 1.226 183 Y HN 0.795 nan 8.280 nan 0.000 0.445 184 R N 3.125 123.751 120.500 0.210 0.000 2.265 184 R HA 0.548 4.887 4.340 -0.000 0.000 0.319 184 R C -1.930 174.508 176.300 0.230 0.000 1.006 184 R CA -0.476 55.687 56.100 0.105 0.000 0.880 184 R CB 0.571 30.896 30.300 0.042 0.000 1.077 184 R HN 0.661 nan 8.270 nan 0.000 0.454 185 F N 4.705 124.656 119.950 0.002 0.000 2.771 185 F HA 0.334 4.861 4.527 -0.001 0.000 0.365 185 F C -1.271 174.618 175.800 0.149 0.000 1.169 185 F CA -0.940 57.124 58.000 0.107 0.000 1.093 185 F CB 0.955 40.067 39.000 0.187 0.000 1.363 185 F HN 0.516 nan 8.300 nan 0.000 0.496 186 D N 5.911 126.161 120.400 -0.251 0.000 2.264 186 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 186 D C -0.115 175.966 176.300 -0.365 0.000 1.070 186 D CA 0.224 54.135 54.000 -0.149 0.000 0.912 186 D CB 2.169 43.001 40.800 0.053 0.000 1.193 186 D HN 0.414 nan 8.370 nan 0.000 0.427 187 I N 2.035 122.555 120.570 -0.083 0.000 2.389 187 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 187 I C 0.148 176.344 176.117 0.131 0.000 0.999 187 I CA -0.688 60.582 61.300 -0.051 0.000 1.129 187 I CB 1.251 39.315 38.000 0.105 0.000 1.288 187 I HN -0.033 nan 8.210 nan 0.000 0.444 188 R N 6.374 126.914 120.500 0.066 0.000 2.275 188 R HA 0.455 4.794 4.340 -0.000 0.000 0.326 188 R C 0.651 177.056 176.300 0.175 0.000 0.973 188 R CA -0.530 55.645 56.100 0.124 0.000 0.854 188 R CB 1.711 32.022 30.300 0.019 0.000 1.156 188 R HN 0.677 nan 8.270 nan 0.000 0.487 189 I N 0.845 121.565 120.570 0.250 0.000 2.315 189 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 189 I C 0.993 177.261 176.117 0.251 0.000 1.117 189 I CA 1.464 62.956 61.300 0.319 0.000 1.404 189 I CB 0.133 38.218 38.000 0.142 0.000 1.071 189 I HN 0.526 nan 8.210 nan 0.000 0.419 190 Q N -0.481 119.400 119.800 0.135 0.000 2.377 190 Q HA 0.466 4.805 4.340 -0.000 0.000 0.279 190 Q C -0.325 175.694 176.000 0.032 0.000 1.049 190 Q CA 0.095 55.945 55.803 0.078 0.000 0.825 190 Q CB 2.223 30.993 28.738 0.053 0.000 1.401 190 Q HN 0.296 nan 8.270 nan 0.000 0.404 191 G N 2.262 111.069 108.800 0.012 0.000 2.484 191 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 191 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 191 G C -0.635 174.247 174.900 -0.030 0.000 1.250 191 G CA -0.032 45.060 45.100 -0.014 0.000 0.926 191 G HN 0.844 nan 8.290 nan 0.000 0.581 192 E N 1.440 121.613 120.200 -0.045 0.000 2.417 192 E HA 0.389 4.738 4.350 -0.000 0.000 0.261 192 E C 1.295 177.853 176.600 -0.070 0.000 1.000 192 E CA 0.860 57.226 56.400 -0.056 0.000 0.919 192 E CB -0.262 29.401 29.700 -0.063 0.000 0.955 192 E HN 2.515 nan 8.360 nan 0.000 0.455 193 G N 3.687 112.445 108.800 -0.070 0.000 2.153 193 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.252 193 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.252 193 G C 0.099 174.943 174.900 -0.093 0.000 0.994 193 G CA 0.455 45.505 45.100 -0.083 0.000 0.698 193 G HN 0.739 nan 8.290 nan 0.000 0.521 194 E N 1.120 121.273 120.200 -0.078 0.000 2.558 194 E HA 0.231 4.581 4.350 -0.000 0.000 0.255 194 E C 0.738 177.222 176.600 -0.194 0.000 0.968 194 E CA 0.519 56.869 56.400 -0.082 0.000 0.939 194 E CB 0.210 29.888 29.700 -0.036 0.000 0.921 194 E HN 0.289 nan 8.360 nan 0.000 0.477 195 T N 3.087 117.448 114.554 -0.322 0.000 2.926 195 T HA 0.087 4.437 4.350 -0.000 0.000 0.307 195 T C -0.025 174.164 174.700 -0.853 0.000 1.059 195 T CA -0.725 61.045 62.100 -0.551 0.000 1.122 195 T CB 0.997 69.457 68.868 -0.681 0.000 0.972 195 T HN 0.260 nan 8.240 nan 0.000 0.545 196 V N 3.649 123.188 119.914 -0.625 0.000 2.572 196 V HA 0.244 4.364 4.120 -0.000 0.000 0.291 196 V C -0.340 175.216 176.094 -0.895 0.000 1.039 196 V CA 0.107 62.030 62.300 -0.628 0.000 1.055 196 V CB -0.467 31.064 31.823 -0.486 0.000 0.969 196 V HN 0.612 nan 8.190 nan 0.000 0.482 197 F N 4.284 124.015 119.950 -0.364 0.000 2.508 197 F HA 0.720 5.246 4.527 -0.000 0.000 0.325 197 F C -0.144 175.470 175.800 -0.309 0.000 1.090 197 F CA -0.964 56.870 58.000 -0.278 0.000 0.945 197 F CB 1.405 40.333 39.000 -0.120 0.000 1.156 197 F HN 0.263 nan 8.300 nan 0.000 0.463 198 F N 0.359 120.517 119.950 0.348 0.000 2.509 198 F HA 0.530 5.057 4.527 -0.001 0.000 0.334 198 F C -0.223 175.687 175.800 0.184 0.000 1.060 198 F CA -0.868 57.301 58.000 0.282 0.000 0.997 198 F CB 1.037 40.258 39.000 0.369 0.000 1.271 198 F HN 0.261 nan 8.300 nan 0.000 0.488 199 D N 0.329 120.949 120.400 0.366 0.000 2.896 199 D HA 0.558 5.197 4.640 -0.000 0.000 0.241 199 D C -1.277 175.111 176.300 0.146 0.000 1.188 199 D CA -0.238 53.807 54.000 0.074 0.000 0.879 199 D CB 1.342 42.179 40.800 0.061 0.000 1.553 199 D HN 0.302 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.955 119.950 0.009 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 200 F CB 0.000 38.941 39.000 -0.099 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574