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 1rzi_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPXSL SASVGDRVTI TcRASQSISS YLNWYQQKPG KVPKLLIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS YSTSHTFGQG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.127 176.117 0.017 0.000 1.063 2 I CA 0.000 61.317 61.300 0.028 0.000 1.566 2 I CB 0.000 38.018 38.000 0.030 0.000 1.214 3 Q N 2.611 122.422 119.800 0.018 0.000 2.431 3 Q HA 0.482 4.822 4.340 -0.000 0.000 0.249 3 Q C -0.629 175.380 176.000 0.016 0.000 1.025 3 Q CA -0.148 55.667 55.803 0.020 0.000 0.835 3 Q CB 0.842 29.596 28.738 0.026 0.000 1.207 3 Q HN 0.042 nan 8.270 nan 0.000 0.490 4 M N 2.633 122.237 119.600 0.007 0.000 2.383 4 M HA 0.200 4.680 4.480 -0.000 0.000 0.337 4 M C -0.465 175.853 176.300 0.030 0.000 1.422 4 M CA 0.066 55.364 55.300 -0.004 0.000 1.333 4 M CB -0.177 32.393 32.600 -0.049 0.000 1.488 4 M HN 0.318 nan 8.290 nan 0.000 0.454 5 T N 4.685 119.265 114.554 0.044 0.000 2.747 5 T HA 0.386 4.736 4.350 -0.000 0.000 0.301 5 T C 0.568 175.317 174.700 0.082 0.000 0.952 5 T CA -0.241 61.896 62.100 0.061 0.000 0.983 5 T CB 0.691 69.593 68.868 0.056 0.000 0.930 5 T HN 0.526 nan 8.240 nan 0.000 0.494 6 Q N 1.461 121.317 119.800 0.094 0.000 2.699 6 Q HA 0.754 5.094 4.340 -0.000 0.000 0.240 6 Q C -0.403 175.665 176.000 0.112 0.000 1.033 6 Q CA -1.107 54.771 55.803 0.125 0.000 0.938 6 Q CB 1.738 30.566 28.738 0.150 0.000 1.312 6 Q HN 0.664 nan 8.270 nan 0.000 0.507 7 S N 0.186 115.957 115.700 0.120 0.000 2.382 7 S HA 0.655 5.125 4.470 -0.000 0.000 0.228 7 S C -2.951 171.707 174.600 0.097 0.000 0.996 7 S CA -0.706 57.551 58.200 0.095 0.000 1.094 7 S CB 1.782 65.030 63.200 0.080 0.000 1.209 7 S HN 0.539 nan 8.310 nan 0.000 0.420 11 L N 4.733 126.039 121.223 0.138 0.000 2.415 11 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 11 L C -0.834 176.147 176.870 0.186 0.000 0.984 11 L CA -0.197 54.729 54.840 0.143 0.000 0.853 11 L CB 1.495 43.637 42.059 0.137 0.000 1.215 11 L HN 0.722 nan 8.230 nan 0.000 0.419 12 S N 4.140 119.941 115.700 0.168 0.000 2.422 12 S HA 0.865 5.335 4.470 -0.000 0.000 0.298 12 S C 0.085 174.796 174.600 0.186 0.000 1.118 12 S CA -0.453 57.864 58.200 0.197 0.000 1.083 12 S CB 1.529 64.843 63.200 0.190 0.000 0.971 12 S HN 0.783 nan 8.310 nan 0.000 0.478 13 A N 2.569 125.531 122.820 0.236 0.000 2.594 13 A HA 0.842 5.162 4.320 -0.000 0.000 0.291 13 A C -0.518 177.202 177.584 0.227 0.000 1.105 13 A CA -0.764 51.398 52.037 0.207 0.000 0.694 13 A CB 1.424 20.538 19.000 0.190 0.000 1.291 13 A HN 0.550 nan 8.150 nan 0.000 0.410 14 S N 0.132 115.926 115.700 0.158 0.000 2.489 14 S HA 0.486 4.956 4.470 -0.000 0.000 0.291 14 S C 0.040 174.739 174.600 0.166 0.000 1.151 14 S CA -0.486 57.789 58.200 0.126 0.000 1.082 14 S CB 1.243 64.474 63.200 0.052 0.000 1.019 14 S HN 0.813 nan 8.310 nan 0.000 0.492 15 V N 3.104 123.139 119.914 0.201 0.000 2.726 15 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 15 V C 1.568 177.701 176.094 0.064 0.000 1.115 15 V CA 1.552 63.954 62.300 0.170 0.000 1.264 15 V CB -0.521 31.388 31.823 0.144 0.000 0.867 15 V HN 1.306 nan 8.190 nan 0.000 0.498 16 G N 2.860 111.670 108.800 0.017 0.000 2.176 16 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.232 16 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.232 16 G C 0.022 174.908 174.900 -0.022 0.000 0.986 16 G CA 0.101 45.193 45.100 -0.014 0.000 0.643 16 G HN 0.676 nan 8.290 nan 0.000 0.522 17 D N -0.192 120.203 120.400 -0.008 0.000 2.398 17 D HA 0.439 5.079 4.640 -0.000 0.000 0.247 17 D C 0.720 176.990 176.300 -0.050 0.000 1.227 17 D CA -0.134 53.859 54.000 -0.012 0.000 0.980 17 D CB 0.609 41.424 40.800 0.024 0.000 1.106 17 D HN 0.253 nan 8.370 nan 0.000 0.493 18 R N 0.928 121.403 120.500 -0.042 0.000 2.287 18 R HA 0.367 4.707 4.340 -0.000 0.000 0.316 18 R C -1.170 175.095 176.300 -0.057 0.000 1.050 18 R CA -0.489 55.574 56.100 -0.062 0.000 0.983 18 R CB 0.324 30.594 30.300 -0.049 0.000 1.140 18 R HN 0.089 nan 8.270 nan 0.000 0.528 19 V N 2.880 122.743 119.914 -0.085 0.000 2.644 19 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 19 V C 0.185 176.219 176.094 -0.100 0.000 1.053 19 V CA -0.315 61.938 62.300 -0.078 0.000 0.987 19 V CB 1.974 33.737 31.823 -0.099 0.000 1.006 19 V HN 0.725 nan 8.190 nan 0.000 0.472 20 T N 4.807 119.315 114.554 -0.078 0.000 3.428 20 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 20 T C -0.180 174.481 174.700 -0.065 0.000 1.323 20 T CA -0.176 61.871 62.100 -0.088 0.000 1.647 20 T CB -0.186 68.648 68.868 -0.056 0.000 0.871 20 T HN 0.384 nan 8.240 nan 0.000 0.627 21 I N 3.742 124.247 120.570 -0.109 0.000 2.581 21 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 21 I C 1.655 177.801 176.117 0.047 0.000 1.129 21 I CA 0.046 61.328 61.300 -0.031 0.000 1.397 21 I CB 0.475 38.433 38.000 -0.070 0.000 1.399 21 I HN 0.496 nan 8.210 nan 0.000 0.537 22 T N 2.943 117.592 114.554 0.158 0.000 2.891 22 T HA 0.543 4.893 4.350 -0.000 0.000 0.294 22 T C -0.240 174.715 174.700 0.424 0.000 1.065 22 T CA -0.686 61.567 62.100 0.255 0.000 0.936 22 T CB 1.915 70.879 68.868 0.159 0.000 1.415 22 T HN 0.749 nan 8.240 nan 0.000 0.572 23 c N 0.550 119.363 118.600 0.355 0.000 3.259 23 c HA 0.586 5.156 4.570 -0.000 0.000 0.451 23 c C -1.510 172.716 174.090 0.226 0.000 0.923 23 c CA -0.631 55.858 56.329 0.266 0.000 1.168 23 c CB -0.136 42.493 42.510 0.198 0.000 1.590 23 c HN 1.168 nan 8.230 nan 0.000 0.644 24 R N 3.463 124.051 120.500 0.146 0.000 2.744 24 R HA 0.851 5.191 4.340 -0.000 0.000 0.279 24 R C -0.622 175.729 176.300 0.084 0.000 0.977 24 R CA -0.279 55.901 56.100 0.134 0.000 0.906 24 R CB 2.104 32.463 30.300 0.098 0.000 1.197 24 R HN 0.965 nan 8.270 nan 0.000 0.463 25 A N 0.669 123.538 122.820 0.083 0.000 2.330 25 A HA 0.334 4.654 4.320 -0.000 0.000 0.327 25 A C 0.969 178.577 177.584 0.039 0.000 1.155 25 A CA -0.628 51.434 52.037 0.041 0.000 0.803 25 A CB 1.158 20.168 19.000 0.018 0.000 1.208 25 A HN 0.902 nan 8.150 nan 0.000 0.477 26 S N 1.632 117.351 115.700 0.031 0.000 2.428 26 S HA -0.200 4.270 4.470 -0.000 0.000 0.240 26 S C 0.804 175.419 174.600 0.026 0.000 1.036 26 S CA 1.833 60.050 58.200 0.028 0.000 1.009 26 S CB -0.367 62.849 63.200 0.026 0.000 0.803 26 S HN 0.768 nan 8.310 nan 0.000 0.486 27 Q N 0.185 120.001 119.800 0.026 0.000 3.156 27 Q HA 0.696 5.036 4.340 -0.000 0.000 0.301 27 Q C -0.783 175.219 176.000 0.005 0.000 1.026 27 Q CA -0.635 55.181 55.803 0.021 0.000 0.827 27 Q CB 1.204 29.963 28.738 0.036 0.000 1.490 27 Q HN 0.185 nan 8.270 nan 0.000 0.492 28 S N 0.207 115.891 115.700 -0.026 0.000 2.433 28 S HA 0.453 4.923 4.470 -0.000 0.000 0.310 28 S C 0.236 174.643 174.600 -0.322 0.000 1.097 28 S CA -0.634 57.509 58.200 -0.095 0.000 1.103 28 S CB 0.035 63.184 63.200 -0.086 0.000 0.992 28 S HN 0.632 nan 8.310 nan 0.000 0.469 29 I N 3.101 123.439 120.570 -0.387 0.000 3.956 29 I HA 0.331 4.501 4.170 -0.000 0.000 0.333 29 I C 0.767 176.333 176.117 -0.920 0.000 1.302 29 I CA 0.306 61.061 61.300 -0.909 0.000 1.122 29 I CB 0.102 37.867 38.000 -0.393 0.000 1.013 29 I HN 0.752 nan 8.210 nan 0.000 0.405 30 S N 1.416 116.893 115.700 -0.371 0.000 4.156 30 S HA -0.270 4.200 4.470 -0.000 0.000 0.623 30 S C 0.974 175.727 174.600 0.256 0.000 1.869 30 S CA 1.044 59.185 58.200 -0.098 0.000 4.246 30 S CB -1.885 61.216 63.200 -0.165 0.000 0.202 30 S HN 0.601 nan 8.310 nan 0.000 0.460 31 S N -0.171 115.723 115.700 0.324 0.000 2.733 31 S HA 0.357 4.827 4.470 -0.000 0.000 0.247 31 S C 0.471 175.211 174.600 0.233 0.000 1.043 31 S CA 0.294 58.731 58.200 0.394 0.000 1.066 31 S CB 0.228 63.583 63.200 0.259 0.000 1.045 31 S HN 0.577 nan 8.310 nan 0.000 0.586 32 Y N 2.246 122.482 120.300 -0.108 0.000 2.751 32 Y HA 0.159 4.709 4.550 -0.000 0.000 0.310 32 Y C 1.002 176.711 175.900 -0.318 0.000 1.176 32 Y CA -0.635 57.377 58.100 -0.148 0.000 1.360 32 Y CB -0.530 37.895 38.460 -0.058 0.000 0.999 32 Y HN 0.242 nan 8.280 nan 0.000 0.532 33 L N 2.228 123.176 121.223 -0.458 0.000 2.453 33 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 33 L C -0.536 176.093 176.870 -0.402 0.000 1.182 33 L CA 0.722 55.113 54.840 -0.749 0.000 0.858 33 L CB 0.090 41.049 42.059 -1.834 0.000 1.120 33 L HN 0.237 nan 8.230 nan 0.000 0.474 34 N N 4.303 122.783 118.700 -0.366 0.000 2.312 34 N HA 0.439 5.179 4.740 -0.000 0.000 0.296 34 N C -1.643 173.741 175.510 -0.210 0.000 1.193 34 N CA -0.308 52.651 53.050 -0.151 0.000 0.773 34 N CB 1.328 39.796 38.487 -0.031 0.000 1.435 34 N HN 0.503 nan 8.380 nan 0.000 0.484 35 W N 0.611 121.924 121.300 0.021 0.000 2.702 35 W HA 0.504 5.164 4.660 -0.000 0.000 0.331 35 W C -0.815 175.774 176.519 0.117 0.000 1.049 35 W CA -0.433 57.004 57.345 0.153 0.000 1.230 35 W CB 0.958 30.466 29.460 0.080 0.000 1.408 35 W HN 0.327 nan 8.180 nan 0.000 0.492 36 Y N 1.138 121.678 120.300 0.400 0.000 2.499 36 Y HA 0.389 4.939 4.550 -0.000 0.000 0.347 36 Y C -0.140 175.916 175.900 0.260 0.000 0.987 36 Y CA -1.673 56.610 58.100 0.304 0.000 1.044 36 Y CB 2.051 40.695 38.460 0.306 0.000 1.245 36 Y HN 0.293 nan 8.280 nan 0.000 0.461 37 Q N 3.038 122.983 119.800 0.241 0.000 2.331 37 Q HA 0.389 4.728 4.340 -0.000 0.000 0.267 37 Q C -1.469 174.527 176.000 -0.005 0.000 1.006 37 Q CA -0.716 55.022 55.803 -0.108 0.000 0.818 37 Q CB 1.930 30.593 28.738 -0.125 0.000 1.276 37 Q HN 0.858 nan 8.270 nan 0.000 0.450 38 Q N 3.427 123.187 119.800 -0.067 0.000 2.394 38 Q HA 0.467 4.807 4.340 -0.000 0.000 0.273 38 Q C -1.502 174.485 176.000 -0.022 0.000 1.089 38 Q CA -0.619 55.219 55.803 0.057 0.000 0.812 38 Q CB 1.890 30.782 28.738 0.257 0.000 1.353 38 Q HN 0.541 nan 8.270 nan 0.000 0.438 39 K N 2.612 123.026 120.400 0.022 0.000 2.281 39 K HA 0.527 4.847 4.320 -0.000 0.000 0.242 39 K C -2.610 174.017 176.600 0.044 0.000 0.971 39 K CA -2.132 54.172 56.287 0.027 0.000 0.834 39 K CB 1.440 33.964 32.500 0.040 0.000 1.181 39 K HN 0.426 nan 8.250 nan 0.000 0.435 40 P HA -0.083 nan 4.420 nan 0.000 0.258 40 P C 0.462 177.787 177.300 0.041 0.000 1.172 40 P CA 1.238 64.367 63.100 0.049 0.000 0.762 40 P CB 0.161 31.892 31.700 0.052 0.000 0.764 41 G N 1.796 110.618 108.800 0.037 0.000 2.189 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 41 G C 0.419 175.335 174.900 0.027 0.000 0.975 41 G CA 0.132 45.249 45.100 0.028 0.000 0.644 41 G HN 0.449 nan 8.290 nan 0.000 0.537 42 K N -0.390 120.031 120.400 0.034 0.000 2.177 42 K HA 0.694 5.014 4.320 -0.000 0.000 0.238 42 K C 0.472 177.093 176.600 0.035 0.000 1.015 42 K CA -0.799 55.508 56.287 0.035 0.000 0.922 42 K CB 1.417 33.941 32.500 0.041 0.000 1.127 42 K HN 0.075 nan 8.250 nan 0.000 0.469 43 V N 3.237 123.173 119.914 0.036 0.000 2.465 43 V HA 0.177 4.297 4.120 -0.000 0.000 0.279 43 V C -1.958 174.174 176.094 0.063 0.000 1.045 43 V CA -1.755 60.567 62.300 0.037 0.000 0.938 43 V CB 1.054 32.896 31.823 0.033 0.000 0.986 43 V HN 0.626 nan 8.190 nan 0.000 0.467 44 P HA 0.017 nan 4.420 nan 0.000 0.269 44 P C -0.650 176.752 177.300 0.170 0.000 1.200 44 P CA 0.230 63.421 63.100 0.151 0.000 0.779 44 P CB 0.395 32.189 31.700 0.157 0.000 0.841 45 K N 1.638 122.158 120.400 0.200 0.000 2.443 45 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 45 K C -1.399 175.263 176.600 0.102 0.000 0.933 45 K CA -0.957 55.405 56.287 0.126 0.000 0.792 45 K CB 1.029 33.571 32.500 0.070 0.000 1.185 45 K HN 0.222 nan 8.250 nan 0.000 0.425 46 L N 6.239 127.440 121.223 -0.037 0.000 2.281 46 L HA 0.241 4.581 4.340 -0.000 0.000 0.285 46 L C -0.072 176.718 176.870 -0.134 0.000 1.074 46 L CA 0.362 55.035 54.840 -0.279 0.000 0.817 46 L CB 0.550 42.402 42.059 -0.345 0.000 1.168 46 L HN 0.845 nan 8.230 nan 0.000 0.434 47 L N 5.209 126.372 121.223 -0.100 0.000 2.349 47 L HA 0.355 4.694 4.340 -0.000 0.000 0.200 47 L C 0.033 176.915 176.870 0.021 0.000 1.064 47 L CA 0.317 55.117 54.840 -0.068 0.000 0.821 47 L CB 0.139 42.095 42.059 -0.171 0.000 1.027 47 L HN 0.487 nan 8.230 nan 0.000 0.476 48 I N -0.795 119.827 120.570 0.087 0.000 2.644 48 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 48 I C -1.351 174.878 176.117 0.187 0.000 1.180 48 I CA -0.767 60.635 61.300 0.171 0.000 1.040 48 I CB 2.177 40.257 38.000 0.133 0.000 1.255 48 I HN -0.055 nan 8.210 nan 0.000 0.422 49 Y N 3.455 123.734 120.300 -0.035 0.000 2.485 49 Y HA 0.807 5.357 4.550 -0.000 0.000 0.345 49 Y C 0.524 176.403 175.900 -0.035 0.000 0.998 49 Y CA -1.118 56.939 58.100 -0.071 0.000 1.059 49 Y CB 1.906 40.299 38.460 -0.112 0.000 1.234 49 Y HN 0.830 nan 8.280 nan 0.000 0.461 50 A N 1.242 123.919 122.820 -0.240 0.000 3.009 50 A HA 0.084 4.404 4.320 -0.000 0.000 0.264 50 A C 1.357 178.876 177.584 -0.109 0.000 1.408 50 A CA 1.276 53.167 52.037 -0.243 0.000 0.789 50 A CB -2.231 16.532 19.000 -0.394 0.000 1.040 50 A HN 2.876 nan 8.150 nan 0.000 0.576 51 A N -2.681 120.147 122.820 0.014 0.000 1.293 51 A HA -0.228 4.092 4.320 -0.000 0.000 0.322 51 A C 2.589 180.278 177.584 0.175 0.000 1.764 51 A CA 3.218 55.410 52.037 0.259 0.000 1.092 51 A CB -2.254 17.006 19.000 0.433 0.000 1.471 51 A HN 2.441 nan 8.150 nan 0.000 0.722 52 S N -0.043 115.683 115.700 0.043 0.000 2.694 52 S HA 0.345 4.815 4.470 -0.000 0.000 0.225 52 S C 1.125 175.658 174.600 -0.110 0.000 1.012 52 S CA 1.306 59.502 58.200 -0.008 0.000 0.896 52 S CB -1.057 62.141 63.200 -0.004 0.000 0.838 52 S HN 2.510 nan 8.310 nan 0.000 0.604 53 S N 3.726 119.316 115.700 -0.184 0.000 4.080 53 S HA -0.068 4.402 4.470 -0.000 0.000 0.487 53 S C 0.021 174.441 174.600 -0.300 0.000 0.925 53 S CA -0.445 57.598 58.200 -0.262 0.000 1.594 53 S CB -1.345 61.617 63.200 -0.396 0.000 0.960 53 S HN 0.485 nan 8.310 nan 0.000 0.565 54 L N 2.385 123.578 121.223 -0.051 0.000 2.485 54 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 54 L C 0.478 177.502 176.870 0.258 0.000 1.207 54 L CA 0.407 55.290 54.840 0.073 0.000 0.855 54 L CB 0.497 42.593 42.059 0.061 0.000 1.114 54 L HN 0.903 nan 8.230 nan 0.000 0.485 55 Q N 2.548 122.518 119.800 0.283 0.000 2.443 55 Q HA 0.196 4.536 4.340 -0.000 0.000 0.232 55 Q C -0.250 175.811 176.000 0.101 0.000 1.026 55 Q CA 0.391 56.329 55.803 0.225 0.000 0.924 55 Q CB 0.790 29.580 28.738 0.087 0.000 1.256 55 Q HN 0.755 nan 8.270 nan 0.000 0.519 56 S N 1.301 117.018 115.700 0.028 0.000 2.549 56 S HA 0.445 4.915 4.470 -0.000 0.000 0.279 56 S C 0.432 175.045 174.600 0.020 0.000 1.321 56 S CA 0.653 58.864 58.200 0.018 0.000 1.054 56 S CB -0.466 62.724 63.200 -0.016 0.000 0.899 56 S HN 1.321 nan 8.310 nan 0.000 0.497 57 G N 2.838 111.657 108.800 0.032 0.000 2.182 57 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 57 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 57 G C -0.193 174.742 174.900 0.059 0.000 1.042 57 G CA 0.094 45.217 45.100 0.037 0.000 0.775 57 G HN 1.084 nan 8.290 nan 0.000 0.501 58 V N 0.370 120.328 119.914 0.073 0.000 2.384 58 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 58 V C -1.440 174.737 176.094 0.138 0.000 1.020 58 V CA -1.995 60.374 62.300 0.115 0.000 0.850 58 V CB 1.577 33.462 31.823 0.103 0.000 0.987 58 V HN 0.148 nan 8.190 nan 0.000 0.436 59 P HA -0.030 nan 4.420 nan 0.000 0.261 59 P C 1.201 178.554 177.300 0.088 0.000 1.165 59 P CA 0.542 63.708 63.100 0.110 0.000 0.759 59 P CB 0.598 32.358 31.700 0.101 0.000 0.772 60 S N 4.896 120.613 115.700 0.028 0.000 2.392 60 S HA -0.295 4.175 4.470 -0.000 0.000 0.232 60 S C 1.605 176.190 174.600 -0.026 0.000 1.041 60 S CA 1.386 59.592 58.200 0.010 0.000 1.026 60 S CB -0.780 62.413 63.200 -0.011 0.000 0.845 60 S HN 0.620 nan 8.310 nan 0.000 0.465 61 R N 0.263 120.699 120.500 -0.106 0.000 2.371 61 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 61 R C -0.130 176.001 176.300 -0.281 0.000 1.132 61 R CA 0.834 56.798 56.100 -0.226 0.000 1.027 61 R CB -0.857 29.236 30.300 -0.345 0.000 0.848 61 R HN 0.504 nan 8.270 nan 0.000 0.479 62 F N 1.506 121.403 119.950 -0.088 0.000 2.308 62 F HA 0.268 4.795 4.527 -0.000 0.000 0.370 62 F C 0.117 175.850 175.800 -0.113 0.000 1.100 62 F CA -0.948 56.981 58.000 -0.119 0.000 1.108 62 F CB 1.547 40.497 39.000 -0.083 0.000 1.293 62 F HN 0.011 nan 8.300 nan 0.000 0.478 63 S N 3.011 118.753 115.700 0.069 0.000 2.607 63 S HA 0.915 5.384 4.470 -0.000 0.000 0.303 63 S C -0.385 174.161 174.600 -0.090 0.000 1.086 63 S CA -0.509 57.683 58.200 -0.013 0.000 0.995 63 S CB 1.820 64.998 63.200 -0.036 0.000 1.084 63 S HN 0.721 nan 8.310 nan 0.000 0.507 64 G N 1.279 110.036 108.800 -0.071 0.000 2.701 64 G HA2 0.628 4.588 3.960 -0.000 0.000 0.300 64 G HA3 0.628 4.588 3.960 -0.000 0.000 0.300 64 G C -0.899 174.011 174.900 0.016 0.000 1.410 64 G CA -0.383 44.670 45.100 -0.078 0.000 1.014 64 G HN 1.181 nan 8.290 nan 0.000 0.509 65 S N -0.113 115.620 115.700 0.055 0.000 2.794 65 S HA 0.972 5.442 4.470 -0.000 0.000 0.299 65 S C 0.063 174.708 174.600 0.075 0.000 1.179 65 S CA -0.320 57.911 58.200 0.053 0.000 0.838 65 S CB 1.614 64.806 63.200 -0.013 0.000 1.206 65 S HN 2.603 nan 8.310 nan 0.000 0.523 66 G N -0.432 108.311 108.800 -0.094 0.000 2.650 66 G HA2 0.384 4.343 3.960 -0.000 0.000 0.686 66 G HA3 0.384 4.343 3.960 -0.000 0.000 0.686 66 G C -0.605 173.795 174.900 -0.833 0.000 1.205 66 G CA -0.220 44.628 45.100 -0.421 0.000 0.781 66 G HN 1.765 nan 8.290 nan 0.000 0.648 67 S N 0.170 115.273 115.700 -0.995 0.000 2.533 67 S HA 0.900 5.370 4.470 -0.000 0.000 0.271 67 S C 1.071 175.373 174.600 -0.497 0.000 1.143 67 S CA 1.320 59.096 58.200 -0.706 0.000 0.891 67 S CB 1.178 64.252 63.200 -0.210 0.000 1.105 67 S HN 2.983 nan 8.310 nan 0.000 0.468 68 G N 3.012 111.762 108.800 -0.083 0.000 3.487 68 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.295 68 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.295 68 G C 0.883 175.866 174.900 0.139 0.000 1.454 68 G CA 1.358 46.462 45.100 0.007 0.000 1.039 68 G HN 1.914 nan 8.290 nan 0.000 0.624 69 T N -1.954 112.610 114.554 0.017 0.000 3.044 69 T HA 0.499 4.849 4.350 -0.000 0.000 0.260 69 T C 0.013 174.754 174.700 0.068 0.000 1.019 69 T CA 1.075 63.223 62.100 0.080 0.000 0.921 69 T CB 0.839 69.723 68.868 0.027 0.000 1.053 69 T HN 0.410 nan 8.240 nan 0.000 0.533 70 D N 0.604 120.913 120.400 -0.153 0.000 2.481 70 D HA 0.596 5.236 4.640 -0.000 0.000 0.246 70 D C -1.685 174.325 176.300 -0.483 0.000 1.109 70 D CA -0.514 53.382 54.000 -0.173 0.000 0.845 70 D CB 1.038 41.738 40.800 -0.166 0.000 1.160 70 D HN 0.184 nan 8.370 nan 0.000 0.534 71 F N 0.968 120.996 119.950 0.131 0.000 2.617 71 F HA 0.300 4.827 4.527 -0.000 0.000 0.325 71 F C 0.200 176.219 175.800 0.365 0.000 1.179 71 F CA -0.815 57.328 58.000 0.238 0.000 0.965 71 F CB 2.325 41.481 39.000 0.260 0.000 1.232 71 F HN -0.014 nan 8.300 nan 0.000 0.461 72 T N 4.647 119.395 114.554 0.323 0.000 2.779 72 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 72 T C -1.288 173.324 174.700 -0.147 0.000 0.987 72 T CA -0.508 61.670 62.100 0.131 0.000 0.966 72 T CB 0.725 69.609 68.868 0.027 0.000 0.933 72 T HN 0.520 nan 8.240 nan 0.000 0.442 73 L N 5.345 126.223 121.223 -0.575 0.000 2.275 73 L HA 0.692 5.032 4.340 -0.000 0.000 0.288 73 L C -0.327 176.252 176.870 -0.485 0.000 1.046 73 L CA 0.240 54.529 54.840 -0.918 0.000 0.805 73 L CB 1.548 42.502 42.059 -1.842 0.000 1.193 73 L HN 0.707 nan 8.230 nan 0.000 0.426 74 T N 6.311 120.676 114.554 -0.316 0.000 2.848 74 T HA 0.596 4.945 4.350 -0.000 0.000 0.285 74 T C -0.447 174.159 174.700 -0.156 0.000 0.995 74 T CA -0.214 61.762 62.100 -0.206 0.000 0.970 74 T CB 1.073 69.854 68.868 -0.144 0.000 0.976 74 T HN 0.413 nan 8.240 nan 0.000 0.441 75 I N 2.470 122.929 120.570 -0.184 0.000 2.355 75 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 75 I C 1.534 177.505 176.117 -0.242 0.000 0.999 75 I CA -0.716 60.422 61.300 -0.269 0.000 1.163 75 I CB 1.802 39.580 38.000 -0.370 0.000 1.316 75 I HN 0.741 nan 8.210 nan 0.000 0.454 76 S N 2.906 118.467 115.700 -0.232 0.000 2.423 76 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 76 S C 0.977 175.478 174.600 -0.166 0.000 1.014 76 S CA 0.691 58.790 58.200 -0.169 0.000 0.965 76 S CB 0.005 63.120 63.200 -0.141 0.000 0.785 76 S HN 0.685 nan 8.310 nan 0.000 0.495 77 S N 1.766 117.334 115.700 -0.221 0.000 2.356 77 S HA 0.381 4.851 4.470 -0.000 0.000 0.171 77 S C -0.503 173.965 174.600 -0.220 0.000 1.399 77 S CA -0.869 57.224 58.200 -0.178 0.000 1.225 77 S CB -0.177 62.938 63.200 -0.141 0.000 1.271 77 S HN 0.244 nan 8.310 nan 0.000 0.427 78 L N 4.002 125.093 121.223 -0.220 0.000 2.720 78 L HA 0.060 4.400 4.340 -0.000 0.000 0.289 78 L C 0.930 177.686 176.870 -0.189 0.000 1.232 78 L CA 1.390 56.059 54.840 -0.286 0.000 0.915 78 L CB -0.440 41.455 42.059 -0.272 0.000 1.184 78 L HN 0.742 nan 8.230 nan 0.000 0.491 79 Q N 6.662 126.328 119.800 -0.224 0.000 2.252 79 Q HA 0.376 4.716 4.340 -0.000 0.000 0.256 79 Q C -1.474 174.562 176.000 0.061 0.000 1.020 79 Q CA -1.558 54.204 55.803 -0.069 0.000 0.913 79 Q CB 1.148 29.838 28.738 -0.081 0.000 1.286 79 Q HN 0.365 nan 8.270 nan 0.000 0.480 80 P HA -0.092 nan 4.420 nan 0.000 0.229 80 P C 0.531 177.990 177.300 0.264 0.000 1.160 80 P CA 1.120 64.386 63.100 0.276 0.000 0.777 80 P CB 0.508 32.294 31.700 0.142 0.000 0.814 81 E N -0.804 119.494 120.200 0.163 0.000 2.501 81 E HA 0.047 4.397 4.350 -0.000 0.000 0.201 81 E C 0.345 177.038 176.600 0.155 0.000 1.016 81 E CA 0.103 56.594 56.400 0.151 0.000 0.920 81 E CB -0.540 29.225 29.700 0.109 0.000 1.023 81 E HN 0.015 nan 8.360 nan 0.000 0.474 82 D N 0.158 120.611 120.400 0.089 0.000 2.349 82 D HA 0.112 4.752 4.640 -0.000 0.000 0.215 82 D C -0.672 175.610 176.300 -0.030 0.000 1.016 82 D CA 0.159 54.179 54.000 0.033 0.000 0.870 82 D CB -0.141 40.527 40.800 -0.220 0.000 0.917 82 D HN 0.104 nan 8.370 nan 0.000 0.524 83 F N 0.541 120.588 119.950 0.162 0.000 2.375 83 F HA 0.538 5.064 4.527 -0.000 0.000 0.362 83 F C 0.806 176.670 175.800 0.106 0.000 1.129 83 F CA -0.422 57.665 58.000 0.146 0.000 1.154 83 F CB 0.800 39.856 39.000 0.093 0.000 1.205 83 F HN -0.160 nan 8.300 nan 0.000 0.513 84 A N 1.897 124.847 122.820 0.218 0.000 4.812 84 A HA 0.820 5.140 4.320 -0.000 0.000 0.246 84 A C -0.896 176.640 177.584 -0.080 0.000 0.986 84 A CA -0.637 51.420 52.037 0.032 0.000 0.616 84 A CB 0.867 19.814 19.000 -0.089 0.000 1.826 84 A HN 0.282 nan 8.150 nan 0.000 0.887 85 T N 0.490 114.847 114.554 -0.327 0.000 2.861 85 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 85 T C -1.871 172.364 174.700 -0.775 0.000 1.003 85 T CA 0.094 61.951 62.100 -0.405 0.000 0.977 85 T CB 0.809 69.458 68.868 -0.366 0.000 0.996 85 T HN 0.354 nan 8.240 nan 0.000 0.448 86 Y N 1.774 121.952 120.300 -0.203 0.000 2.335 86 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 86 Y C -0.475 175.395 175.900 -0.050 0.000 0.977 86 Y CA -1.038 57.050 58.100 -0.020 0.000 1.114 86 Y CB 0.946 39.514 38.460 0.180 0.000 1.182 86 Y HN 0.578 nan 8.280 nan 0.000 0.463 87 Y N 1.268 121.800 120.300 0.388 0.000 2.446 87 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 87 Y C -0.095 175.882 175.900 0.128 0.000 1.055 87 Y CA -1.527 56.724 58.100 0.251 0.000 1.101 87 Y CB 1.366 39.961 38.460 0.224 0.000 1.221 87 Y HN 0.652 nan 8.280 nan 0.000 0.460 88 c N 1.429 119.997 118.600 -0.053 0.000 2.298 88 c HA 0.572 5.142 4.570 -0.000 0.000 0.323 88 c C -0.478 173.359 174.090 -0.422 0.000 1.284 88 c CA -0.917 55.037 56.329 -0.625 0.000 1.577 88 c CB 0.449 42.250 42.510 -1.181 0.000 2.249 88 c HN 0.827 nan 8.230 nan 0.000 0.497 89 Q N 2.934 122.466 119.800 -0.446 0.000 2.282 89 Q HA 0.317 4.656 4.340 -0.000 0.000 0.260 89 Q C -0.938 174.765 176.000 -0.494 0.000 0.964 89 Q CA 0.030 55.437 55.803 -0.659 0.000 0.880 89 Q CB 1.658 29.851 28.738 -0.908 0.000 1.286 89 Q HN 0.923 nan 8.270 nan 0.000 0.445 90 Q N 2.702 122.225 119.800 -0.461 0.000 2.325 90 Q HA 0.272 4.612 4.340 -0.000 0.000 0.262 90 Q C -1.224 174.586 176.000 -0.317 0.000 0.968 90 Q CA -0.127 55.475 55.803 -0.335 0.000 0.877 90 Q CB 1.308 29.900 28.738 -0.243 0.000 1.253 90 Q HN 0.619 nan 8.270 nan 0.000 0.448 91 S N 4.852 120.407 115.700 -0.242 0.000 2.481 91 S HA 0.105 4.575 4.470 -0.000 0.000 0.243 91 S C 0.084 174.761 174.600 0.129 0.000 1.152 91 S CA -0.393 57.642 58.200 -0.275 0.000 1.168 91 S CB -0.207 62.839 63.200 -0.257 0.000 0.835 91 S HN 0.615 nan 8.310 nan 0.000 0.474 92 Y N 2.911 123.134 120.300 -0.129 0.000 2.190 92 Y HA 0.036 4.585 4.550 -0.000 0.000 0.290 92 Y C 1.961 177.794 175.900 -0.110 0.000 1.115 92 Y CA 1.031 58.972 58.100 -0.264 0.000 1.107 92 Y CB -0.734 37.561 38.460 -0.276 0.000 1.033 92 Y HN 0.432 nan 8.280 nan 0.000 0.502 93 S N -1.515 114.137 115.700 -0.080 0.000 2.154 93 S HA 0.037 4.507 4.470 -0.000 0.000 0.201 93 S C 1.563 176.158 174.600 -0.008 0.000 1.305 93 S CA 0.500 58.615 58.200 -0.143 0.000 1.238 93 S CB -0.339 62.814 63.200 -0.079 0.000 0.810 93 S HN 0.448 nan 8.310 nan 0.000 0.411 94 T N -0.719 113.824 114.554 -0.018 0.000 2.969 94 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 94 T C 0.810 175.480 174.700 -0.049 0.000 1.021 94 T CA 0.467 62.531 62.100 -0.061 0.000 1.003 94 T CB -0.728 68.093 68.868 -0.079 0.000 1.040 94 T HN 0.701 nan 8.240 nan 0.000 0.492 95 S N 1.915 117.631 115.700 0.027 0.000 3.530 95 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 95 S C -0.323 174.359 174.600 0.137 0.000 1.280 95 S CA -0.699 57.530 58.200 0.049 0.000 0.946 95 S CB -1.336 61.883 63.200 0.032 0.000 1.501 95 S HN 0.613 nan 8.310 nan 0.000 0.498 96 H N 3.591 122.641 119.070 -0.032 0.000 3.291 96 H HA 0.120 4.676 4.556 -0.000 0.000 0.256 96 H C 0.910 176.170 175.328 -0.113 0.000 1.315 96 H CA -0.192 55.800 56.048 -0.092 0.000 1.521 96 H CB 0.111 29.829 29.762 -0.074 0.000 1.621 96 H HN 0.723 nan 8.280 nan 0.000 0.498 97 T N 0.247 114.764 114.554 -0.063 0.000 2.902 97 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 97 T C 0.230 174.773 174.700 -0.261 0.000 0.992 97 T CA -0.570 61.513 62.100 -0.029 0.000 1.015 97 T CB 1.428 70.293 68.868 -0.005 0.000 1.044 97 T HN 0.199 nan 8.240 nan 0.000 0.520 98 F N -0.162 119.733 119.950 -0.092 0.000 2.853 98 F HA 0.814 5.341 4.527 -0.000 0.000 0.155 98 F C 1.140 176.911 175.800 -0.047 0.000 1.549 98 F CA -0.279 57.654 58.000 -0.112 0.000 1.037 98 F CB 0.398 39.297 39.000 -0.169 0.000 1.935 98 F HN 1.039 nan 8.300 nan 0.000 0.257 99 G N -0.617 108.364 108.800 0.301 0.000 2.579 99 G HA2 0.336 4.296 3.960 -0.000 0.000 0.292 99 G HA3 0.336 4.296 3.960 -0.000 0.000 0.292 99 G C -0.587 174.468 174.900 0.258 0.000 1.484 99 G CA -0.280 44.948 45.100 0.214 0.000 0.813 99 G HN 0.427 nan 8.290 nan 0.000 0.515 100 Q N 0.090 119.999 119.800 0.182 0.000 2.135 100 Q HA 0.263 4.603 4.340 -0.000 0.000 0.204 100 Q C 1.135 177.278 176.000 0.239 0.000 0.981 100 Q CA 1.796 57.701 55.803 0.170 0.000 0.856 100 Q CB -0.058 28.748 28.738 0.114 0.000 0.902 100 Q HN 2.349 nan 8.270 nan 0.000 0.425 101 G N -0.667 108.259 108.800 0.210 0.000 2.434 101 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.671 101 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.671 101 G C -0.935 174.010 174.900 0.076 0.000 1.280 101 G CA -0.335 44.821 45.100 0.093 0.000 0.975 101 G HN 0.223 nan 8.290 nan 0.000 0.510 102 T N 0.683 115.257 114.554 0.033 0.000 3.348 102 T HA 0.448 4.798 4.350 -0.000 0.000 0.328 102 T C -0.191 174.562 174.700 0.088 0.000 0.913 102 T CA -0.470 61.692 62.100 0.103 0.000 1.043 102 T CB 1.222 70.196 68.868 0.178 0.000 1.021 102 T HN 0.764 nan 8.240 nan 0.000 0.461 103 K N 4.716 125.160 120.400 0.073 0.000 2.258 103 K HA 0.441 4.761 4.320 -0.000 0.000 0.284 103 K C -0.428 176.276 176.600 0.174 0.000 1.051 103 K CA -0.635 55.704 56.287 0.087 0.000 0.923 103 K CB 0.585 33.130 32.500 0.075 0.000 1.046 103 K HN 0.505 nan 8.250 nan 0.000 0.474 104 L N 4.447 125.819 121.223 0.248 0.000 2.319 104 L HA 0.162 4.502 4.340 -0.000 0.000 0.280 104 L C 0.080 177.201 176.870 0.420 0.000 1.099 104 L CA -0.257 54.790 54.840 0.345 0.000 0.828 104 L CB 0.923 43.206 42.059 0.374 0.000 1.150 104 L HN 0.775 nan 8.230 nan 0.000 0.442 105 E N 4.740 125.151 120.200 0.352 0.000 2.199 105 E HA 0.384 4.734 4.350 -0.000 0.000 0.269 105 E C -0.731 175.938 176.600 0.114 0.000 0.899 105 E CA -0.628 55.914 56.400 0.237 0.000 0.772 105 E CB 1.550 31.392 29.700 0.237 0.000 1.155 105 E HN 0.432 nan 8.360 nan 0.000 0.408 106 I N 4.009 124.433 120.570 -0.243 0.000 2.581 106 I HA 0.037 4.207 4.170 -0.000 0.000 0.285 106 I C 0.754 176.772 176.117 -0.166 0.000 1.129 106 I CA 0.011 61.015 61.300 -0.494 0.000 1.397 106 I CB 0.365 37.913 38.000 -0.753 0.000 1.399 106 I HN 0.595 nan 8.210 nan 0.000 0.537 107 K N 7.261 127.615 120.400 -0.076 0.000 2.258 107 K HA 0.430 4.750 4.320 -0.000 0.000 0.264 107 K C -0.475 175.972 176.600 -0.255 0.000 1.007 107 K CA -0.260 56.011 56.287 -0.026 0.000 0.941 107 K CB 0.727 33.265 32.500 0.062 0.000 0.966 107 K HN 0.706 nan 8.250 nan 0.000 0.480 108 R N -0.358 119.875 120.500 -0.444 0.000 3.197 108 R HA 0.063 4.403 4.340 -0.000 0.000 0.261 108 R C -1.357 174.661 176.300 -0.471 0.000 1.015 108 R CA -0.698 55.121 56.100 -0.468 0.000 0.949 108 R CB -0.409 29.585 30.300 -0.510 0.000 1.256 108 R HN 0.653 nan 8.270 nan 0.000 0.514 109 T N -0.277 114.158 114.554 -0.199 0.000 2.720 109 T HA -0.020 4.330 4.350 -0.000 0.000 0.255 109 T C 0.699 175.423 174.700 0.039 0.000 1.021 109 T CA -0.277 61.790 62.100 -0.054 0.000 1.145 109 T CB 0.292 69.136 68.868 -0.041 0.000 1.036 109 T HN 0.491 nan 8.240 nan 0.000 0.479 110 V N 3.053 123.081 119.914 0.189 0.000 2.763 110 V HA 0.427 4.547 4.120 -0.000 0.000 0.306 110 V C 0.779 176.990 176.094 0.196 0.000 1.059 110 V CA 0.760 63.247 62.300 0.311 0.000 1.138 110 V CB 0.410 32.370 31.823 0.228 0.000 0.940 110 V HN 1.346 nan 8.190 nan 0.000 0.489 111 A N 5.836 128.790 122.820 0.222 0.000 2.745 111 A HA 0.769 5.089 4.320 -0.000 0.000 0.301 111 A C 0.094 177.711 177.584 0.055 0.000 1.188 111 A CA 0.010 52.117 52.037 0.116 0.000 0.746 111 A CB 0.665 19.726 19.000 0.102 0.000 1.207 111 A HN 1.538 nan 8.150 nan 0.000 0.432 112 A N 4.090 126.895 122.820 -0.026 0.000 2.615 112 A HA 0.482 4.802 4.320 -0.000 0.000 0.230 112 A C -1.722 175.792 177.584 -0.117 0.000 1.062 112 A CA -0.011 51.929 52.037 -0.163 0.000 0.758 112 A CB -0.376 18.568 19.000 -0.093 0.000 0.995 112 A HN 0.587 nan 8.150 nan 0.000 0.511 113 P HA 0.335 nan 4.420 nan 0.000 0.282 113 P C -0.642 176.581 177.300 -0.129 0.000 1.287 113 P CA -0.475 62.580 63.100 -0.075 0.000 0.792 113 P CB 1.072 32.630 31.700 -0.236 0.000 1.163 114 S N -0.323 115.273 115.700 -0.172 0.000 2.745 114 S HA 0.311 4.781 4.470 -0.000 0.000 0.283 114 S C -0.300 173.845 174.600 -0.758 0.000 1.170 114 S CA -0.554 57.406 58.200 -0.400 0.000 1.119 114 S CB 0.373 63.377 63.200 -0.325 0.000 1.035 114 S HN 0.153 nan 8.310 nan 0.000 0.483 115 V N 4.623 124.169 119.914 -0.613 0.000 2.530 115 V HA 0.549 4.669 4.120 -0.000 0.000 0.282 115 V C -0.332 175.391 176.094 -0.617 0.000 1.048 115 V CA -0.056 61.927 62.300 -0.528 0.000 0.997 115 V CB -0.047 31.608 31.823 -0.281 0.000 0.987 115 V HN 0.740 nan 8.190 nan 0.000 0.477 116 F N 3.644 123.564 119.950 -0.050 0.000 2.679 116 F HA 0.787 5.314 4.527 -0.000 0.000 0.341 116 F C -0.160 175.541 175.800 -0.165 0.000 1.095 116 F CA -1.024 56.896 58.000 -0.134 0.000 1.004 116 F CB 2.185 41.108 39.000 -0.128 0.000 1.388 116 F HN 0.345 nan 8.300 nan 0.000 0.505 117 I N 0.572 121.053 120.570 -0.148 0.000 2.753 117 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 117 I C -2.093 173.763 176.117 -0.436 0.000 1.425 117 I CA -0.399 60.843 61.300 -0.097 0.000 1.039 117 I CB 1.886 39.954 38.000 0.113 0.000 1.349 117 I HN 0.445 nan 8.210 nan 0.000 0.430 118 F N 8.253 128.264 119.950 0.100 0.000 2.513 118 F HA 0.489 5.016 4.527 -0.000 0.000 0.358 118 F C -2.110 173.625 175.800 -0.108 0.000 1.118 118 F CA -1.890 56.093 58.000 -0.028 0.000 1.037 118 F CB 1.199 40.197 39.000 -0.002 0.000 1.276 118 F HN 0.171 nan 8.300 nan 0.000 0.446 119 P HA 0.095 nan 4.420 nan 0.000 0.271 119 P C -2.486 174.736 177.300 -0.130 0.000 1.233 119 P CA -0.950 61.949 63.100 -0.334 0.000 0.789 119 P CB 0.166 31.372 31.700 -0.823 0.000 0.951 120 P HA -0.001 nan 4.420 nan 0.000 0.271 120 P C 0.026 177.233 177.300 -0.155 0.000 1.244 120 P CA 0.103 63.075 63.100 -0.214 0.000 0.793 120 P CB 0.294 31.739 31.700 -0.425 0.000 0.984 121 S N -0.779 114.844 115.700 -0.129 0.000 2.651 121 S HA 0.246 4.716 4.470 -0.000 0.000 0.291 121 S C 0.737 175.286 174.600 -0.085 0.000 1.141 121 S CA -0.566 57.582 58.200 -0.086 0.000 1.027 121 S CB 0.849 64.005 63.200 -0.072 0.000 1.043 121 S HN 0.327 nan 8.310 nan 0.000 0.530 122 D N 1.314 121.683 120.400 -0.051 0.000 2.103 122 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 122 D C 1.507 177.786 176.300 -0.036 0.000 0.978 122 D CA 1.247 55.226 54.000 -0.035 0.000 0.829 122 D CB -0.388 40.405 40.800 -0.011 0.000 0.981 122 D HN 0.721 nan 8.370 nan 0.000 0.464 123 E N 1.057 121.236 120.200 -0.034 0.000 2.284 123 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 123 E C 1.828 178.405 176.600 -0.039 0.000 1.008 123 E CA 0.820 57.201 56.400 -0.032 0.000 0.829 123 E CB -0.270 29.410 29.700 -0.032 0.000 0.744 123 E HN 0.457 nan 8.360 nan 0.000 0.491 124 Q N 0.154 119.921 119.800 -0.055 0.000 1.909 124 Q HA 0.005 4.345 4.340 -0.000 0.000 0.209 124 Q C 2.043 178.002 176.000 -0.067 0.000 0.974 124 Q CA 0.442 56.205 55.803 -0.068 0.000 0.851 124 Q CB -0.235 28.447 28.738 -0.094 0.000 0.904 124 Q HN 0.221 nan 8.270 nan 0.000 0.445 125 L N 0.982 122.150 121.223 -0.092 0.000 2.166 125 L HA -0.389 3.951 4.340 -0.000 0.000 0.228 125 L C 2.496 179.345 176.870 -0.035 0.000 1.101 125 L CA 1.864 56.657 54.840 -0.078 0.000 0.821 125 L CB -0.784 41.236 42.059 -0.066 0.000 0.908 125 L HN 0.268 nan 8.230 nan 0.000 0.447 126 K N 0.433 120.817 120.400 -0.026 0.000 2.015 126 K HA -0.236 4.084 4.320 -0.000 0.000 0.220 126 K C 2.212 178.804 176.600 -0.014 0.000 1.055 126 K CA 2.103 58.382 56.287 -0.014 0.000 0.951 126 K CB -0.922 31.570 32.500 -0.014 0.000 0.725 126 K HN 0.527 nan 8.250 nan 0.000 0.449 127 S N -0.966 114.721 115.700 -0.021 0.000 2.488 127 S HA -0.100 4.370 4.470 -0.000 0.000 0.246 127 S C 1.309 175.900 174.600 -0.015 0.000 0.992 127 S CA 1.206 59.395 58.200 -0.018 0.000 0.963 127 S CB -0.656 62.530 63.200 -0.023 0.000 0.754 127 S HN 0.576 nan 8.310 nan 0.000 0.519 128 G N 0.391 109.181 108.800 -0.016 0.000 2.141 128 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.195 128 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.195 128 G C 0.037 174.927 174.900 -0.016 0.000 1.012 128 G CA 0.196 45.291 45.100 -0.008 0.000 0.696 128 G HN 1.443 nan 8.290 nan 0.000 0.508 129 T N -2.694 111.836 114.554 -0.040 0.000 2.907 129 T HA 0.948 5.298 4.350 -0.000 0.000 0.292 129 T C -0.398 174.234 174.700 -0.113 0.000 1.043 129 T CA 0.135 62.202 62.100 -0.056 0.000 1.003 129 T CB 2.576 71.413 68.868 -0.050 0.000 1.084 129 T HN 1.916 nan 8.240 nan 0.000 0.483 130 A N 1.679 124.417 122.820 -0.137 0.000 2.414 130 A HA 0.702 5.021 4.320 -0.000 0.000 0.286 130 A C -0.479 176.971 177.584 -0.224 0.000 1.073 130 A CA -0.804 51.071 52.037 -0.270 0.000 0.727 130 A CB 1.343 20.086 19.000 -0.427 0.000 1.215 130 A HN 0.830 nan 8.150 nan 0.000 0.430 131 S N 1.186 116.756 115.700 -0.217 0.000 2.552 131 S HA 0.558 5.028 4.470 -0.000 0.000 0.314 131 S C -0.435 174.091 174.600 -0.122 0.000 1.099 131 S CA -0.522 57.591 58.200 -0.145 0.000 1.070 131 S CB 1.482 64.632 63.200 -0.084 0.000 0.998 131 S HN 0.659 nan 8.310 nan 0.000 0.474 132 V N 3.828 123.672 119.914 -0.117 0.000 2.370 132 V HA 0.431 4.551 4.120 -0.000 0.000 0.279 132 V C -0.279 175.933 176.094 0.196 0.000 1.029 132 V CA -0.656 61.652 62.300 0.013 0.000 0.870 132 V CB 1.398 33.168 31.823 -0.089 0.000 0.984 132 V HN 0.680 nan 8.190 nan 0.000 0.451 133 V N 4.569 124.685 119.914 0.337 0.000 2.357 133 V HA 0.319 4.439 4.120 -0.000 0.000 0.284 133 V C 0.203 176.613 176.094 0.526 0.000 1.018 133 V CA -0.453 62.103 62.300 0.425 0.000 0.841 133 V CB 1.435 33.448 31.823 0.317 0.000 0.991 133 V HN 1.025 nan 8.190 nan 0.000 0.437 134 c N 6.532 125.446 118.600 0.523 0.000 2.382 134 c HA 0.852 5.422 4.570 -0.000 0.000 0.363 134 c C -0.307 173.939 174.090 0.261 0.000 1.213 134 c CA -0.384 56.103 56.329 0.263 0.000 2.363 134 c CB 0.878 43.343 42.510 -0.076 0.000 2.397 134 c HN 0.856 nan 8.230 nan 0.000 0.573 135 L N 5.304 126.656 121.223 0.215 0.000 2.528 135 L HA 0.674 5.014 4.340 -0.000 0.000 0.267 135 L C -1.471 175.491 176.870 0.153 0.000 0.961 135 L CA -0.159 54.846 54.840 0.276 0.000 0.866 135 L CB 1.075 43.433 42.059 0.498 0.000 1.248 135 L HN 0.549 nan 8.230 nan 0.000 0.404 136 L N 4.436 125.749 121.223 0.150 0.000 2.325 136 L HA 0.643 4.983 4.340 -0.000 0.000 0.279 136 L C -0.159 176.888 176.870 0.296 0.000 1.054 136 L CA 0.084 54.998 54.840 0.123 0.000 0.804 136 L CB 1.453 43.561 42.059 0.081 0.000 1.200 136 L HN 0.790 nan 8.230 nan 0.000 0.436 137 N N 1.478 120.333 118.700 0.258 0.000 2.336 137 N HA 0.346 5.086 4.740 -0.000 0.000 0.290 137 N C -1.355 174.267 175.510 0.188 0.000 1.058 137 N CA -0.680 52.516 53.050 0.243 0.000 0.865 137 N CB 1.048 39.704 38.487 0.281 0.000 1.581 137 N HN 0.578 nan 8.380 nan 0.000 0.480 138 N N 1.563 120.290 118.700 0.046 0.000 2.586 138 N HA -0.225 4.515 4.740 -0.000 0.000 0.282 138 N C -1.407 174.122 175.510 0.032 0.000 1.171 138 N CA 0.925 53.953 53.050 -0.036 0.000 0.733 138 N CB -1.258 37.236 38.487 0.012 0.000 0.910 138 N HN 0.449 nan 8.380 nan 0.000 0.548 139 F N -0.838 119.149 119.950 0.060 0.000 2.650 139 F HA 0.855 5.382 4.527 -0.000 0.000 0.320 139 F C -0.772 175.173 175.800 0.243 0.000 1.091 139 F CA -1.364 56.656 58.000 0.034 0.000 0.962 139 F CB 1.377 40.288 39.000 -0.149 0.000 1.363 139 F HN 0.047 nan 8.300 nan 0.000 0.482 140 Y N 1.614 122.155 120.300 0.403 0.000 2.521 140 Y HA 0.483 5.033 4.550 -0.000 0.000 0.326 140 Y C -2.896 173.262 175.900 0.429 0.000 1.176 140 Y CA -2.030 56.330 58.100 0.433 0.000 1.079 140 Y CB 1.976 40.553 38.460 0.195 0.000 1.341 140 Y HN 0.537 nan 8.280 nan 0.000 0.456 141 P HA -0.004 nan 4.420 nan 0.000 0.302 141 P C 0.142 177.349 177.300 -0.154 0.000 1.301 141 P CA 0.361 62.822 63.100 -1.064 0.000 0.770 141 P CB 0.741 32.075 31.700 -0.610 0.000 1.458 142 R N -0.750 119.586 120.500 -0.272 0.000 2.280 142 R HA 0.019 4.359 4.340 -0.000 0.000 0.195 142 R C -0.043 176.216 176.300 -0.068 0.000 0.935 142 R CA 0.325 56.243 56.100 -0.304 0.000 1.033 142 R CB -0.002 29.908 30.300 -0.649 0.000 0.964 142 R HN 0.343 nan 8.270 nan 0.000 0.489 143 E N 0.959 121.067 120.200 -0.154 0.000 2.265 143 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 143 E C -0.969 175.401 176.600 -0.384 0.000 1.067 143 E CA 0.139 56.404 56.400 -0.225 0.000 0.900 143 E CB 1.526 31.080 29.700 -0.244 0.000 1.017 143 E HN 0.339 nan 8.360 nan 0.000 0.431 144 A N 3.582 126.231 122.820 -0.286 0.000 2.556 144 A HA 0.661 4.981 4.320 -0.000 0.000 0.294 144 A C -1.048 176.411 177.584 -0.208 0.000 1.091 144 A CA -0.878 50.970 52.037 -0.315 0.000 0.704 144 A CB 1.536 20.306 19.000 -0.382 0.000 1.300 144 A HN 0.410 nan 8.150 nan 0.000 0.406 145 K N 1.775 122.065 120.400 -0.184 0.000 2.527 145 K HA 0.532 4.852 4.320 -0.000 0.000 0.240 145 K C -1.574 174.947 176.600 -0.132 0.000 0.989 145 K CA -0.312 55.895 56.287 -0.134 0.000 0.985 145 K CB 1.195 33.623 32.500 -0.121 0.000 1.221 145 K HN 0.441 nan 8.250 nan 0.000 0.458 146 V N 4.303 124.149 119.914 -0.112 0.000 2.427 146 V HA 0.120 4.240 4.120 -0.000 0.000 0.268 146 V C -0.223 175.795 176.094 -0.128 0.000 1.046 146 V CA -0.145 62.070 62.300 -0.142 0.000 0.970 146 V CB 1.028 32.799 31.823 -0.085 0.000 1.001 146 V HN 0.690 nan 8.190 nan 0.000 0.476 147 Q N 4.906 124.585 119.800 -0.202 0.000 2.321 147 Q HA 0.434 4.774 4.340 -0.000 0.000 0.270 147 Q C -1.682 174.209 176.000 -0.183 0.000 1.032 147 Q CA -0.344 55.388 55.803 -0.119 0.000 0.784 147 Q CB 1.501 30.190 28.738 -0.082 0.000 1.264 147 Q HN 0.652 nan 8.270 nan 0.000 0.448 148 W N 3.825 125.132 121.300 0.012 0.000 2.529 148 W HA 0.570 5.229 4.660 -0.000 0.000 0.321 148 W C -0.206 176.311 176.519 -0.003 0.000 1.047 148 W CA -0.615 56.745 57.345 0.024 0.000 1.216 148 W CB 1.661 31.149 29.460 0.047 0.000 1.357 148 W HN 0.376 nan 8.180 nan 0.000 0.489 149 K N 2.004 122.594 120.400 0.317 0.000 2.340 149 K HA 0.785 5.105 4.320 -0.000 0.000 0.244 149 K C -1.394 175.251 176.600 0.074 0.000 0.973 149 K CA -1.223 55.139 56.287 0.126 0.000 0.828 149 K CB 2.679 35.206 32.500 0.045 0.000 1.226 149 K HN 0.112 nan 8.250 nan 0.000 0.437 150 V N 2.508 122.369 119.914 -0.089 0.000 2.498 150 V HA 0.091 4.211 4.120 -0.000 0.000 0.283 150 V C -1.219 174.703 176.094 -0.286 0.000 1.015 150 V CA -0.787 61.337 62.300 -0.294 0.000 0.867 150 V CB 1.253 32.812 31.823 -0.439 0.000 1.025 150 V HN 0.875 nan 8.190 nan 0.000 0.441 151 D N 4.420 124.675 120.400 -0.242 0.000 2.812 151 D HA -0.209 4.431 4.640 -0.000 0.000 0.237 151 D C 0.918 177.161 176.300 -0.095 0.000 1.162 151 D CA 1.264 55.177 54.000 -0.146 0.000 0.740 151 D CB -0.702 40.043 40.800 -0.091 0.000 1.000 151 D HN 0.985 nan 8.370 nan 0.000 0.416 152 N N -2.242 116.412 118.700 -0.077 0.000 2.681 152 N HA -0.275 4.465 4.740 -0.000 0.000 0.250 152 N C -0.018 175.466 175.510 -0.042 0.000 1.133 152 N CA 0.867 53.888 53.050 -0.048 0.000 0.732 152 N CB -0.584 37.880 38.487 -0.038 0.000 1.107 152 N HN 0.491 nan 8.380 nan 0.000 0.559 153 A N 1.287 124.071 122.820 -0.059 0.000 2.654 153 A HA 0.417 4.737 4.320 -0.000 0.000 0.345 153 A C 0.525 178.093 177.584 -0.027 0.000 1.368 153 A CA -0.490 51.518 52.037 -0.049 0.000 0.895 153 A CB 0.468 19.422 19.000 -0.076 0.000 1.143 153 A HN 0.196 nan 8.150 nan 0.000 0.490 154 L N 2.422 123.643 121.223 -0.003 0.000 2.706 154 L HA -0.078 4.262 4.340 -0.000 0.000 0.282 154 L C 0.579 177.469 176.870 0.034 0.000 1.219 154 L CA 1.007 55.863 54.840 0.026 0.000 0.935 154 L CB -0.768 41.302 42.059 0.019 0.000 1.204 154 L HN 0.663 nan 8.230 nan 0.000 0.491 155 Q N 2.184 122.029 119.800 0.075 0.000 2.171 155 Q HA 0.663 5.003 4.340 -0.000 0.000 0.217 155 Q C 0.087 176.135 176.000 0.081 0.000 0.995 155 Q CA -0.353 55.489 55.803 0.064 0.000 0.979 155 Q CB 1.908 30.685 28.738 0.065 0.000 1.152 155 Q HN 0.695 nan 8.270 nan 0.000 0.525 156 S N -2.786 112.950 115.700 0.061 0.000 2.656 156 S HA 0.446 4.916 4.470 -0.000 0.000 0.265 156 S C 0.295 174.921 174.600 0.043 0.000 1.132 156 S CA 0.376 58.613 58.200 0.061 0.000 0.819 156 S CB 0.516 63.742 63.200 0.043 0.000 1.119 156 S HN 0.876 nan 8.310 nan 0.000 0.476 157 G N 2.032 110.857 108.800 0.043 0.000 2.355 157 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 157 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 157 G C 0.328 175.243 174.900 0.024 0.000 1.002 157 G CA 1.721 46.840 45.100 0.032 0.000 0.655 157 G HN 1.306 nan 8.290 nan 0.000 0.567 158 N N -0.241 118.469 118.700 0.016 0.000 2.273 158 N HA 0.325 5.064 4.740 -0.000 0.000 0.231 158 N C 0.153 175.645 175.510 -0.029 0.000 1.134 158 N CA 0.543 53.587 53.050 -0.011 0.000 0.856 158 N CB 0.251 38.720 38.487 -0.030 0.000 1.068 158 N HN 0.758 nan 8.380 nan 0.000 0.510 159 S N -1.104 114.609 115.700 0.021 0.000 2.540 159 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 159 S C -1.121 173.537 174.600 0.095 0.000 1.123 159 S CA -0.882 57.351 58.200 0.055 0.000 0.907 159 S CB 2.095 65.382 63.200 0.146 0.000 1.081 159 S HN 0.139 nan 8.310 nan 0.000 0.476 160 Q N 1.681 121.541 119.800 0.099 0.000 2.325 160 Q HA 0.377 4.717 4.340 -0.000 0.000 0.270 160 Q C -0.840 175.231 176.000 0.118 0.000 1.020 160 Q CA -0.596 55.262 55.803 0.092 0.000 0.785 160 Q CB 2.081 30.856 28.738 0.061 0.000 1.259 160 Q HN 0.754 nan 8.270 nan 0.000 0.452 161 E N 1.292 121.558 120.200 0.110 0.000 2.231 161 E HA 0.514 4.864 4.350 -0.000 0.000 0.277 161 E C -0.718 175.938 176.600 0.094 0.000 0.999 161 E CA -0.488 55.980 56.400 0.114 0.000 0.827 161 E CB 2.136 31.898 29.700 0.104 0.000 1.101 161 E HN 0.250 nan 8.360 nan 0.000 0.393 162 S N 0.927 116.690 115.700 0.104 0.000 2.715 162 S HA 0.664 5.133 4.470 -0.000 0.000 0.307 162 S C -1.261 173.402 174.600 0.105 0.000 1.119 162 S CA -0.663 57.591 58.200 0.091 0.000 0.937 162 S CB 1.713 64.963 63.200 0.083 0.000 1.150 162 S HN 0.313 nan 8.310 nan 0.000 0.521 163 V N 1.452 121.423 119.914 0.095 0.000 2.817 163 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 163 V C -0.215 175.941 176.094 0.104 0.000 1.151 163 V CA -0.699 61.667 62.300 0.109 0.000 0.929 163 V CB 2.077 33.956 31.823 0.094 0.000 1.030 163 V HN 0.943 nan 8.190 nan 0.000 0.427 164 T N 3.728 118.351 114.554 0.115 0.000 2.832 164 T HA 0.266 4.616 4.350 -0.000 0.000 0.296 164 T C -0.002 174.780 174.700 0.138 0.000 0.968 164 T CA -0.282 61.875 62.100 0.095 0.000 1.107 164 T CB 0.658 69.561 68.868 0.059 0.000 0.916 164 T HN 0.662 nan 8.240 nan 0.000 0.517 165 E N 3.142 123.402 120.200 0.100 0.000 2.414 165 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 165 E C 0.318 176.955 176.600 0.061 0.000 1.000 165 E CA 0.110 56.580 56.400 0.117 0.000 0.914 165 E CB 0.512 30.256 29.700 0.074 0.000 0.948 165 E HN 0.747 nan 8.360 nan 0.000 0.444 166 Q N 3.171 123.020 119.800 0.081 0.000 2.841 166 Q HA -0.210 4.130 4.340 -0.000 0.000 0.330 166 Q C -0.063 175.798 176.000 -0.232 0.000 1.136 166 Q CA 0.284 55.914 55.803 -0.288 0.000 1.129 166 Q CB 0.149 28.764 28.738 -0.205 0.000 0.992 166 Q HN 0.316 nan 8.270 nan 0.000 0.411 167 D N 2.205 122.439 120.400 -0.275 0.000 2.601 167 D HA -0.111 4.529 4.640 -0.000 0.000 0.229 167 D C 0.647 176.854 176.300 -0.155 0.000 1.140 167 D CA 0.815 54.710 54.000 -0.176 0.000 0.862 167 D CB 0.897 41.590 40.800 -0.178 0.000 1.192 167 D HN 0.721 nan 8.370 nan 0.000 0.480 168 S N 4.838 120.480 115.700 -0.096 0.000 2.361 168 S HA -0.259 4.211 4.470 -0.000 0.000 0.214 168 S C 1.854 176.401 174.600 -0.088 0.000 1.034 168 S CA 1.441 59.595 58.200 -0.076 0.000 1.025 168 S CB -0.433 62.742 63.200 -0.042 0.000 0.996 168 S HN 0.738 nan 8.310 nan 0.000 0.422 169 K N 2.449 122.805 120.400 -0.073 0.000 2.015 169 K HA -0.231 4.089 4.320 -0.000 0.000 0.216 169 K C 1.393 177.936 176.600 -0.094 0.000 1.052 169 K CA 2.028 58.273 56.287 -0.070 0.000 0.937 169 K CB -0.850 31.618 32.500 -0.054 0.000 0.719 169 K HN 0.626 nan 8.250 nan 0.000 0.446 170 D N -0.624 119.706 120.400 -0.115 0.000 2.398 170 D HA 0.072 4.712 4.640 -0.000 0.000 0.210 170 D C -0.258 175.921 176.300 -0.202 0.000 1.094 170 D CA 0.002 53.920 54.000 -0.137 0.000 0.839 170 D CB 0.462 41.196 40.800 -0.110 0.000 0.963 170 D HN 0.160 nan 8.370 nan 0.000 0.506 171 S N -0.137 115.419 115.700 -0.241 0.000 3.682 171 S HA -0.146 4.324 4.470 -0.000 0.000 0.354 171 S C 0.339 174.689 174.600 -0.416 0.000 1.034 171 S CA 0.951 58.949 58.200 -0.337 0.000 1.084 171 S CB -2.177 60.818 63.200 -0.341 0.000 0.903 171 S HN 0.824 nan 8.310 nan 0.000 0.470 172 T N -1.533 112.777 114.554 -0.406 0.000 2.949 172 T HA 0.802 5.152 4.350 -0.000 0.000 0.287 172 T C -0.576 173.731 174.700 -0.654 0.000 1.034 172 T CA -0.696 61.153 62.100 -0.417 0.000 1.018 172 T CB 1.282 70.017 68.868 -0.222 0.000 1.135 172 T HN 0.121 nan 8.240 nan 0.000 0.532 173 Y N -0.416 119.631 120.300 -0.421 0.000 2.509 173 Y HA 0.671 5.221 4.550 -0.000 0.000 0.341 173 Y C 0.292 175.712 175.900 -0.800 0.000 1.038 173 Y CA -0.995 56.734 58.100 -0.618 0.000 1.089 173 Y CB 2.605 40.593 38.460 -0.786 0.000 1.241 173 Y HN 0.743 nan 8.280 nan 0.000 0.468 174 S N 2.766 118.338 115.700 -0.213 0.000 2.776 174 S HA 0.484 4.954 4.470 -0.000 0.000 0.284 174 S C -1.325 173.367 174.600 0.154 0.000 1.160 174 S CA -0.635 57.553 58.200 -0.020 0.000 1.051 174 S CB 0.778 63.996 63.200 0.030 0.000 1.037 174 S HN 0.596 nan 8.310 nan 0.000 0.485 175 L N 3.422 124.851 121.223 0.343 0.000 2.334 175 L HA 0.890 5.230 4.340 -0.000 0.000 0.270 175 L C -0.604 176.412 176.870 0.244 0.000 1.018 175 L CA -0.269 54.758 54.840 0.311 0.000 0.811 175 L CB 1.689 43.991 42.059 0.406 0.000 1.271 175 L HN 0.721 nan 8.230 nan 0.000 0.443 176 S N 1.185 117.002 115.700 0.194 0.000 2.668 176 S HA 0.421 4.891 4.470 -0.000 0.000 0.277 176 S C -0.941 173.766 174.600 0.178 0.000 1.170 176 S CA -0.617 57.696 58.200 0.190 0.000 0.994 176 S CB 1.560 64.861 63.200 0.169 0.000 1.051 176 S HN 0.601 nan 8.310 nan 0.000 0.484 177 S N 2.743 118.567 115.700 0.206 0.000 2.566 177 S HA 0.617 5.087 4.470 -0.000 0.000 0.324 177 S C -0.302 174.507 174.600 0.348 0.000 1.081 177 S CA -0.306 58.041 58.200 0.245 0.000 1.105 177 S CB 0.593 63.930 63.200 0.229 0.000 0.981 177 S HN 0.797 nan 8.310 nan 0.000 0.464 178 T N 5.293 120.002 114.554 0.258 0.000 2.882 178 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 178 T C -0.769 174.020 174.700 0.149 0.000 0.992 178 T CA -0.420 61.808 62.100 0.213 0.000 1.076 178 T CB 1.010 69.944 68.868 0.111 0.000 0.961 178 T HN 0.524 nan 8.240 nan 0.000 0.490 179 L N 3.079 124.301 121.223 -0.002 0.000 2.333 179 L HA 0.642 4.982 4.340 -0.000 0.000 0.280 179 L C -0.601 176.149 176.870 -0.200 0.000 1.004 179 L CA -0.201 54.467 54.840 -0.288 0.000 0.820 179 L CB 1.388 42.853 42.059 -0.990 0.000 1.247 179 L HN 0.604 nan 8.230 nan 0.000 0.416 180 T N 6.166 120.635 114.554 -0.142 0.000 2.840 180 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 180 T C -0.774 173.883 174.700 -0.071 0.000 0.991 180 T CA -0.248 61.794 62.100 -0.096 0.000 0.964 180 T CB 1.160 69.995 68.868 -0.054 0.000 0.954 180 T HN 0.373 nan 8.240 nan 0.000 0.438 181 L N 2.179 123.368 121.223 -0.057 0.000 2.277 181 L HA 0.745 5.085 4.340 -0.000 0.000 0.254 181 L C 0.170 177.046 176.870 0.011 0.000 1.044 181 L CA -0.746 54.099 54.840 0.007 0.000 0.842 181 L CB 2.099 44.207 42.059 0.083 0.000 1.422 181 L HN 0.689 nan 8.230 nan 0.000 0.422 182 S N 0.237 115.969 115.700 0.053 0.000 2.480 182 S HA 0.285 4.755 4.470 -0.000 0.000 0.286 182 S C 0.894 175.556 174.600 0.102 0.000 1.180 182 S CA -0.517 57.711 58.200 0.046 0.000 1.075 182 S CB 1.112 64.338 63.200 0.043 0.000 0.996 182 S HN 0.636 nan 8.310 nan 0.000 0.487 183 K N 2.918 123.358 120.400 0.065 0.000 2.127 183 K HA -0.273 4.046 4.320 -0.000 0.000 0.212 183 K C 2.005 178.710 176.600 0.176 0.000 1.050 183 K CA 1.986 58.352 56.287 0.133 0.000 0.929 183 K CB -1.185 31.346 32.500 0.053 0.000 0.715 183 K HN 0.880 nan 8.250 nan 0.000 0.457 184 A N 1.361 124.243 122.820 0.104 0.000 1.881 184 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 184 A C 1.832 179.476 177.584 0.101 0.000 1.215 184 A CA 2.575 54.662 52.037 0.083 0.000 0.648 184 A CB -0.952 18.081 19.000 0.055 0.000 0.832 184 A HN 0.575 nan 8.150 nan 0.000 0.455 185 D N -2.907 117.568 120.400 0.125 0.000 2.183 185 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 185 D C 1.664 178.105 176.300 0.235 0.000 0.962 185 D CA 0.997 55.085 54.000 0.146 0.000 0.849 185 D CB -0.248 40.642 40.800 0.151 0.000 0.978 185 D HN 0.546 nan 8.370 nan 0.000 0.488 186 Y N 1.908 122.296 120.300 0.146 0.000 2.096 186 Y HA -0.320 4.230 4.550 -0.000 0.000 0.278 186 Y C 1.816 177.872 175.900 0.260 0.000 1.192 186 Y CA 1.732 59.965 58.100 0.222 0.000 1.143 186 Y CB -0.168 38.347 38.460 0.092 0.000 0.963 186 Y HN -0.114 nan 8.280 nan 0.000 0.505 187 E N 0.159 120.429 120.200 0.117 0.000 2.338 187 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 187 E C 1.667 178.203 176.600 -0.107 0.000 1.007 187 E CA 0.741 57.128 56.400 -0.022 0.000 0.849 187 E CB -0.139 29.592 29.700 0.051 0.000 0.774 187 E HN 0.429 nan 8.360 nan 0.000 0.506 188 K N 0.131 120.451 120.400 -0.134 0.000 2.574 188 K HA -0.047 4.273 4.320 -0.000 0.000 0.193 188 K C -0.023 176.015 176.600 -0.936 0.000 1.035 188 K CA 0.565 56.590 56.287 -0.437 0.000 0.982 188 K CB -0.009 32.238 32.500 -0.421 0.000 0.795 188 K HN 0.247 nan 8.250 nan 0.000 0.491 189 H N -2.050 116.922 119.070 -0.164 0.000 2.933 189 H HA 0.175 4.730 4.556 -0.000 0.000 0.310 189 H C 0.184 175.307 175.328 -0.342 0.000 1.351 189 H CA -0.684 55.199 56.048 -0.274 0.000 1.137 189 H CB 1.699 31.222 29.762 -0.399 0.000 1.853 189 H HN -0.234 nan 8.280 nan 0.000 0.539 190 K N 0.210 120.455 120.400 -0.258 0.000 2.418 190 K HA 0.223 4.543 4.320 -0.000 0.000 0.208 190 K C -0.213 176.138 176.600 -0.415 0.000 1.261 190 K CA 0.298 56.434 56.287 -0.251 0.000 0.874 190 K CB 0.855 33.275 32.500 -0.133 0.000 1.451 190 K HN 0.194 nan 8.250 nan 0.000 0.466 191 V N 3.060 122.722 119.914 -0.419 0.000 2.455 191 V HA 0.144 4.264 4.120 -0.000 0.000 0.273 191 V C -0.958 174.743 176.094 -0.655 0.000 1.045 191 V CA -0.124 61.926 62.300 -0.417 0.000 0.976 191 V CB 0.203 31.891 31.823 -0.225 0.000 0.993 191 V HN 0.150 nan 8.190 nan 0.000 0.475 192 Y N 3.204 123.223 120.300 -0.469 0.000 2.388 192 Y HA 0.702 5.252 4.550 -0.000 0.000 0.328 192 Y C 0.313 176.209 175.900 -0.006 0.000 0.963 192 Y CA -0.419 57.483 58.100 -0.330 0.000 1.240 192 Y CB 1.806 39.814 38.460 -0.754 0.000 1.118 192 Y HN 0.749 nan 8.280 nan 0.000 0.484 193 A N 2.430 125.429 122.820 0.298 0.000 2.374 193 A HA 0.793 5.113 4.320 -0.000 0.000 0.305 193 A C -0.811 176.844 177.584 0.118 0.000 1.053 193 A CA -0.735 51.426 52.037 0.206 0.000 0.726 193 A CB 0.365 19.399 19.000 0.057 0.000 1.229 193 A HN 0.863 nan 8.150 nan 0.000 0.431 194 c N 1.241 119.667 118.600 -0.289 0.000 2.456 194 c HA 0.912 5.482 4.570 -0.000 0.000 0.325 194 c C -0.440 173.433 174.090 -0.362 0.000 1.217 194 c CA -0.631 55.269 56.329 -0.715 0.000 1.687 194 c CB 1.006 42.564 42.510 -1.586 0.000 2.270 194 c HN 0.975 nan 8.230 nan 0.000 0.499 195 E N 2.251 122.276 120.200 -0.291 0.000 2.255 195 E HA 0.544 4.894 4.350 -0.000 0.000 0.256 195 E C -1.436 175.053 176.600 -0.185 0.000 0.887 195 E CA -0.364 55.923 56.400 -0.187 0.000 0.782 195 E CB 1.868 31.497 29.700 -0.118 0.000 1.214 195 E HN 0.695 nan 8.360 nan 0.000 0.417 196 V N 3.309 123.115 119.914 -0.180 0.000 2.607 196 V HA 0.383 4.502 4.120 -0.000 0.000 0.289 196 V C 0.538 176.560 176.094 -0.120 0.000 1.053 196 V CA -0.235 61.965 62.300 -0.166 0.000 0.996 196 V CB 1.255 32.964 31.823 -0.189 0.000 0.995 196 V HN 0.821 nan 8.190 nan 0.000 0.476 197 T N 1.251 115.740 114.554 -0.108 0.000 2.841 197 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 197 T C -0.918 173.742 174.700 -0.066 0.000 1.000 197 T CA -0.570 61.483 62.100 -0.079 0.000 0.977 197 T CB 1.596 70.412 68.868 -0.087 0.000 0.979 197 T HN 0.815 nan 8.240 nan 0.000 0.446 198 H N 1.967 120.955 119.070 -0.135 0.000 3.012 198 H HA 0.305 4.861 4.556 -0.000 0.000 0.367 198 H C 0.244 175.518 175.328 -0.090 0.000 1.211 198 H CA -0.421 55.541 56.048 -0.143 0.000 1.139 198 H CB 2.688 32.336 29.762 -0.190 0.000 1.838 198 H HN 0.749 nan 8.280 nan 0.000 0.550 199 Q N 1.947 121.600 119.800 -0.245 0.000 2.561 199 Q HA 0.023 4.363 4.340 -0.000 0.000 0.217 199 Q C 1.029 177.150 176.000 0.202 0.000 0.980 199 Q CA 1.729 57.519 55.803 -0.021 0.000 0.927 199 Q CB -0.113 28.547 28.738 -0.130 0.000 0.980 199 Q HN 0.760 nan 8.270 nan 0.000 0.525 200 G N -1.498 107.546 108.800 0.407 0.000 2.945 200 G HA2 0.247 4.207 3.960 -0.000 0.000 0.225 200 G HA3 0.247 4.207 3.960 -0.000 0.000 0.225 200 G C -0.249 174.695 174.900 0.073 0.000 1.046 200 G CA -0.338 44.868 45.100 0.178 0.000 0.842 200 G HN 0.216 nan 8.290 nan 0.000 0.543 201 L N 2.681 123.949 121.223 0.074 0.000 2.316 201 L HA 0.294 4.634 4.340 -0.000 0.000 0.280 201 L C 0.442 177.319 176.870 0.012 0.000 1.006 201 L CA -0.710 54.139 54.840 0.016 0.000 0.836 201 L CB 2.059 44.110 42.059 -0.014 0.000 1.221 201 L HN 0.139 nan 8.230 nan 0.000 0.418 202 S N 1.329 117.031 115.700 0.003 0.000 4.085 202 S HA 0.283 4.752 4.470 -0.000 0.000 0.189 202 S C 0.190 174.783 174.600 -0.012 0.000 1.392 202 S CA -0.203 57.995 58.200 -0.003 0.000 0.972 202 S CB -0.238 62.961 63.200 -0.000 0.000 1.482 202 S HN 0.692 nan 8.310 nan 0.000 0.446 203 S N 0.710 116.398 115.700 -0.019 0.000 2.999 203 S HA 0.096 4.566 4.470 -0.000 0.000 0.275 203 S C -3.214 171.364 174.600 -0.036 0.000 0.465 203 S CA -1.051 57.133 58.200 -0.026 0.000 0.561 203 S CB -1.045 62.141 63.200 -0.023 0.000 0.767 203 S HN 0.325 nan 8.310 nan 0.000 0.678 204 P HA 0.063 nan 4.420 nan 0.000 0.264 204 P C -0.591 176.672 177.300 -0.062 0.000 1.156 204 P CA -0.081 62.984 63.100 -0.059 0.000 0.756 204 P CB 0.327 31.991 31.700 -0.059 0.000 0.764 205 V N 3.579 123.445 119.914 -0.080 0.000 2.532 205 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 205 V C 0.306 176.343 176.094 -0.096 0.000 1.041 205 V CA -0.063 62.186 62.300 -0.085 0.000 0.926 205 V CB 1.909 33.669 31.823 -0.105 0.000 0.992 205 V HN 0.553 nan 8.190 nan 0.000 0.457 206 T N 3.336 117.844 114.554 -0.076 0.000 3.133 206 T HA 0.324 4.674 4.350 -0.000 0.000 0.368 206 T C -0.417 174.256 174.700 -0.045 0.000 1.190 206 T CA -0.792 61.264 62.100 -0.074 0.000 1.282 206 T CB 0.447 69.282 68.868 -0.054 0.000 1.042 206 T HN 0.385 nan 8.240 nan 0.000 0.536 207 K N 2.933 123.300 120.400 -0.056 0.000 2.349 207 K HA 0.569 4.889 4.320 -0.000 0.000 0.288 207 K C 0.499 177.142 176.600 0.072 0.000 1.058 207 K CA -0.082 56.206 56.287 0.002 0.000 0.953 207 K CB 0.501 32.992 32.500 -0.014 0.000 0.997 207 K HN 0.689 nan 8.250 nan 0.000 0.477 208 S N 2.152 117.934 115.700 0.136 0.000 2.806 208 S HA 0.880 5.350 4.470 -0.000 0.000 0.306 208 S C -0.970 173.849 174.600 0.364 0.000 1.167 208 S CA -0.849 57.490 58.200 0.232 0.000 0.847 208 S CB 0.973 64.235 63.200 0.104 0.000 1.216 208 S HN 0.499 nan 8.310 nan 0.000 0.532 209 F N -1.213 118.835 119.950 0.165 0.000 2.900 209 F HA 0.674 5.201 4.527 -0.000 0.000 0.321 209 F C -2.306 173.609 175.800 0.191 0.000 1.160 209 F CA -1.040 57.054 58.000 0.156 0.000 0.890 209 F CB 0.708 39.807 39.000 0.165 0.000 1.334 209 F HN 0.864 nan 8.300 nan 0.000 0.459 210 N N 0.400 119.171 118.700 0.118 0.000 2.480 210 N HA 0.333 5.073 4.740 -0.000 0.000 0.289 210 N C -1.440 174.218 175.510 0.247 0.000 1.073 210 N CA -1.108 51.933 53.050 -0.015 0.000 0.885 210 N CB 2.260 40.729 38.487 -0.029 0.000 1.421 210 N HN 0.976 nan 8.380 nan 0.000 0.503 211 R N 2.184 122.865 120.500 0.303 0.000 2.730 211 R HA 0.126 4.466 4.340 -0.000 0.000 0.327 211 R C -0.422 176.003 176.300 0.208 0.000 0.825 211 R CA 1.138 57.450 56.100 0.354 0.000 1.130 211 R CB -0.679 29.718 30.300 0.161 0.000 0.883 211 R HN 0.919 nan 8.270 nan 0.000 0.407 212 G N 3.307 112.238 108.800 0.218 0.000 2.088 212 G HA2 0.128 4.088 3.960 -0.000 0.000 0.222 212 G HA3 0.128 4.088 3.960 -0.000 0.000 0.222 212 G C -1.582 173.394 174.900 0.127 0.000 1.690 212 G CA -0.858 44.325 45.100 0.139 0.000 0.923 212 G HN 0.597 nan 8.290 nan 0.000 0.730 213 E N 0.000 120.258 120.200 0.097 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.446 56.400 0.077 0.000 0.976 213 E CB 0.000 29.744 29.700 0.073 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440