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 3ncj_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIG LYLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ GNTLPYTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.005 54.000 0.007 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N 1.859 122.440 120.570 0.018 0.000 2.304 2 I HA 0.273 4.368 4.170 -0.125 0.000 0.291 2 I C 0.097 176.230 176.117 0.025 0.000 1.018 2 I CA -0.691 60.624 61.300 0.025 0.000 1.260 2 I CB 1.238 39.254 38.000 0.027 0.000 1.390 2 I HN -0.025 nan 8.210 nan 0.000 0.475 3 Q N 7.034 126.854 119.800 0.033 0.000 2.279 3 Q HA 0.450 4.715 4.340 -0.125 0.000 0.256 3 Q C -0.548 175.478 176.000 0.043 0.000 0.937 3 Q CA -0.393 55.434 55.803 0.040 0.000 0.933 3 Q CB 1.863 30.627 28.738 0.043 0.000 1.189 3 Q HN 0.461 nan 8.270 nan 0.000 0.417 4 M N 2.006 121.633 119.600 0.045 0.000 2.205 4 M HA 0.366 4.771 4.480 -0.125 0.000 0.344 4 M C -0.349 175.993 176.300 0.071 0.000 1.085 4 M CA -0.342 54.983 55.300 0.041 0.000 1.001 4 M CB 1.205 33.810 32.600 0.008 0.000 1.626 4 M HN 0.297 nan 8.290 nan 0.000 0.442 5 T N 3.756 118.357 114.554 0.079 0.000 2.809 5 T HA 0.479 4.754 4.350 -0.125 0.000 0.284 5 T C -0.098 174.670 174.700 0.114 0.000 0.992 5 T CA -0.624 61.532 62.100 0.093 0.000 0.957 5 T CB 1.464 70.382 68.868 0.083 0.000 0.942 5 T HN 0.499 nan 8.240 nan 0.000 0.439 6 Q N 1.727 121.603 119.800 0.128 0.000 2.222 6 Q HA 0.718 4.983 4.340 -0.125 0.000 0.252 6 Q C -0.324 175.759 176.000 0.137 0.000 0.926 6 Q CA -0.839 55.062 55.803 0.163 0.000 0.899 6 Q CB 1.631 30.483 28.738 0.191 0.000 1.250 6 Q HN 0.778 nan 8.270 nan 0.000 0.441 7 S N 0.601 116.388 115.700 0.145 0.000 2.546 7 S HA 0.670 5.065 4.470 -0.125 0.000 0.274 7 S C -2.795 171.866 174.600 0.102 0.000 1.121 7 S CA -1.454 56.811 58.200 0.108 0.000 0.887 7 S CB 2.000 65.252 63.200 0.088 0.000 1.094 7 S HN 0.337 nan 8.310 nan 0.000 0.474 8 P HA 0.348 nan 4.420 nan 0.000 0.275 8 P C 0.412 177.759 177.300 0.079 0.000 1.266 8 P CA -0.481 62.661 63.100 0.070 0.000 0.793 8 P CB 0.616 32.350 31.700 0.058 0.000 1.074 9 S N -1.063 114.678 115.700 0.068 0.000 2.406 9 S HA 0.004 4.399 4.470 -0.125 0.000 0.228 9 S C 1.041 175.681 174.600 0.067 0.000 1.020 9 S CA 0.999 59.239 58.200 0.065 0.000 0.965 9 S CB -0.375 62.858 63.200 0.055 0.000 0.798 9 S HN 0.788 nan 8.310 nan 0.000 0.488 10 S N 0.142 115.883 115.700 0.069 0.000 2.565 10 S HA 0.738 5.133 4.470 -0.125 0.000 0.269 10 S C -1.393 173.259 174.600 0.085 0.000 1.153 10 S CA -1.184 57.067 58.200 0.084 0.000 0.835 10 S CB 1.727 64.974 63.200 0.078 0.000 1.122 10 S HN 0.288 nan 8.310 nan 0.000 0.462 11 L N -1.729 119.560 121.223 0.110 0.000 2.540 11 L HA 0.958 5.223 4.340 -0.125 0.000 0.256 11 L C -0.966 175.999 176.870 0.157 0.000 1.001 11 L CA -0.701 54.204 54.840 0.109 0.000 0.843 11 L CB 1.650 43.759 42.059 0.083 0.000 1.436 11 L HN 0.609 nan 8.230 nan 0.000 0.410 12 S N 0.488 116.286 115.700 0.164 0.000 2.454 12 S HA 0.977 5.372 4.470 -0.125 0.000 0.306 12 S C -0.384 174.329 174.600 0.189 0.000 1.100 12 S CA -0.070 58.260 58.200 0.217 0.000 1.087 12 S CB 1.526 64.888 63.200 0.270 0.000 1.019 12 S HN 1.103 nan 8.310 nan 0.000 0.480 13 A N 2.164 125.132 122.820 0.246 0.000 2.566 13 A HA 0.887 5.132 4.320 -0.125 0.000 0.292 13 A C -0.631 177.114 177.584 0.268 0.000 1.112 13 A CA -0.731 51.426 52.037 0.199 0.000 0.707 13 A CB 1.479 20.555 19.000 0.128 0.000 1.302 13 A HN 0.607 nan 8.150 nan 0.000 0.409 14 S N -0.462 115.338 115.700 0.166 0.000 2.578 14 S HA 0.537 4.933 4.470 -0.125 0.000 0.301 14 S C -0.129 174.558 174.600 0.146 0.000 1.091 14 S CA -0.542 57.758 58.200 0.167 0.000 1.032 14 S CB 1.610 64.853 63.200 0.072 0.000 1.064 14 S HN 0.731 nan 8.310 nan 0.000 0.508 15 V N 2.457 122.482 119.914 0.185 0.000 2.644 15 V HA 0.319 4.364 4.120 -0.125 0.000 0.305 15 V C 1.482 177.585 176.094 0.015 0.000 1.053 15 V CA 1.862 64.213 62.300 0.084 0.000 1.186 15 V CB -0.022 31.868 31.823 0.113 0.000 0.895 15 V HN 1.309 nan 8.190 nan 0.000 0.490 16 G N 3.854 112.632 108.800 -0.036 0.000 2.213 16 G HA2 -0.180 3.705 3.960 -0.125 0.000 0.226 16 G HA3 -0.180 3.705 3.960 -0.125 0.000 0.226 16 G C -0.044 174.820 174.900 -0.060 0.000 0.992 16 G CA 0.020 45.092 45.100 -0.047 0.000 0.632 16 G HN 0.669 nan 8.290 nan 0.000 0.511 17 D N 0.276 120.640 120.400 -0.059 0.000 2.362 17 D HA 0.438 5.003 4.640 -0.125 0.000 0.242 17 D C 0.801 177.038 176.300 -0.105 0.000 1.132 17 D CA -0.134 53.828 54.000 -0.062 0.000 0.907 17 D CB 0.624 41.401 40.800 -0.038 0.000 1.195 17 D HN 0.383 nan 8.370 nan 0.000 0.429 18 R N 1.448 121.890 120.500 -0.096 0.000 2.202 18 R HA 0.369 4.634 4.340 -0.125 0.000 0.334 18 R C -1.300 174.926 176.300 -0.123 0.000 1.036 18 R CA -0.469 55.558 56.100 -0.122 0.000 0.878 18 R CB 0.301 30.541 30.300 -0.100 0.000 1.067 18 R HN 0.139 nan 8.270 nan 0.000 0.457 19 V N 4.237 124.049 119.914 -0.170 0.000 2.435 19 V HA 0.350 4.395 4.120 -0.125 0.000 0.290 19 V C 0.024 176.005 176.094 -0.188 0.000 1.030 19 V CA -0.581 61.621 62.300 -0.164 0.000 0.881 19 V CB 1.838 33.540 31.823 -0.202 0.000 0.983 19 V HN 0.929 nan 8.190 nan 0.000 0.445 20 T N 3.302 117.771 114.554 -0.141 0.000 2.824 20 T HA 0.813 5.088 4.350 -0.125 0.000 0.282 20 T C -0.836 173.794 174.700 -0.117 0.000 0.993 20 T CA -0.513 61.500 62.100 -0.145 0.000 0.967 20 T CB 1.299 70.110 68.868 -0.094 0.000 0.960 20 T HN 0.334 nan 8.240 nan 0.000 0.441 21 I N 3.134 123.607 120.570 -0.162 0.000 2.509 21 I HA 0.518 4.613 4.170 -0.125 0.000 0.293 21 I C 0.476 176.622 176.117 0.048 0.000 1.020 21 I CA -0.900 60.360 61.300 -0.067 0.000 1.088 21 I CB 2.590 40.518 38.000 -0.120 0.000 1.267 21 I HN 0.925 nan 8.210 nan 0.000 0.430 22 T N 1.502 116.164 114.554 0.180 0.000 2.918 22 T HA 0.613 4.888 4.350 -0.125 0.000 0.286 22 T C -0.805 174.131 174.700 0.394 0.000 1.026 22 T CA -0.752 61.514 62.100 0.277 0.000 1.031 22 T CB 1.838 70.805 68.868 0.166 0.000 1.046 22 T HN 0.687 nan 8.240 nan 0.000 0.479 23 c N 2.647 121.501 118.600 0.423 0.000 2.481 23 c HA 0.795 5.290 4.570 -0.125 0.000 0.324 23 c C -0.510 173.748 174.090 0.281 0.000 1.170 23 c CA -0.644 55.859 56.329 0.291 0.000 1.361 23 c CB 0.678 43.245 42.510 0.095 0.000 1.977 23 c HN 1.177 nan 8.230 nan 0.000 0.459 24 R N 4.019 124.634 120.500 0.191 0.000 2.534 24 R HA 0.766 5.031 4.340 -0.125 0.000 0.301 24 R C -0.564 175.822 176.300 0.143 0.000 0.961 24 R CA -0.173 56.037 56.100 0.184 0.000 0.871 24 R CB 1.712 32.088 30.300 0.127 0.000 1.170 24 R HN 0.917 nan 8.270 nan 0.000 0.446 25 A N 1.729 124.650 122.820 0.169 0.000 2.312 25 A HA 0.283 4.528 4.320 -0.125 0.000 0.328 25 A C 0.844 178.483 177.584 0.093 0.000 1.158 25 A CA -0.399 51.707 52.037 0.115 0.000 0.821 25 A CB 1.262 20.343 19.000 0.135 0.000 1.170 25 A HN 0.939 nan 8.150 nan 0.000 0.490 26 S N 0.560 116.300 115.700 0.068 0.000 2.481 26 S HA 0.024 4.419 4.470 -0.125 0.000 0.231 26 S C 0.574 175.207 174.600 0.054 0.000 0.996 26 S CA 0.958 59.191 58.200 0.056 0.000 0.942 26 S CB -0.472 62.755 63.200 0.045 0.000 0.768 26 S HN 0.938 nan 8.310 nan 0.000 0.520 27 Q N -0.335 119.503 119.800 0.063 0.000 2.590 27 Q HA 0.570 4.835 4.340 -0.125 0.000 0.295 27 Q C -0.964 175.087 176.000 0.084 0.000 0.973 27 Q CA -0.925 54.915 55.803 0.062 0.000 0.768 27 Q CB 0.984 29.753 28.738 0.051 0.000 1.479 27 Q HN -0.004 nan 8.270 nan 0.000 0.419 28 S N 0.400 116.147 115.700 0.080 0.000 2.552 28 S HA 0.122 4.517 4.470 -0.125 0.000 0.289 28 S C 0.691 175.367 174.600 0.126 0.000 1.304 28 S CA -0.079 58.182 58.200 0.102 0.000 1.063 28 S CB -0.192 63.052 63.200 0.074 0.000 0.848 28 S HN 0.597 nan 8.310 nan 0.000 0.499 29 I N 2.269 122.943 120.570 0.174 0.000 4.050 29 I HA 0.488 4.583 4.170 -0.125 0.000 0.327 29 I C 1.065 177.282 176.117 0.167 0.000 1.473 29 I CA -0.224 61.181 61.300 0.173 0.000 1.124 29 I CB -0.557 37.504 38.000 0.103 0.000 1.129 29 I HN 0.847 nan 8.210 nan 0.000 0.428 30 G N 3.052 111.924 108.800 0.121 0.000 2.622 30 G HA2 -0.337 3.548 3.960 -0.125 0.000 0.307 30 G HA3 -0.337 3.548 3.960 -0.125 0.000 0.307 30 G C 0.401 175.278 174.900 -0.038 0.000 1.226 30 G CA 0.722 45.807 45.100 -0.025 0.000 0.997 30 G HN 0.360 nan 8.290 nan 0.000 0.551 31 L N 0.434 121.404 121.223 -0.420 0.000 2.640 31 L HA 0.297 4.562 4.340 -0.125 0.000 0.230 31 L C 0.462 177.162 176.870 -0.284 0.000 1.123 31 L CA -0.105 54.585 54.840 -0.250 0.000 0.900 31 L CB 0.155 42.037 42.059 -0.295 0.000 1.146 31 L HN 0.412 nan 8.230 nan 0.000 0.484 32 Y N 1.463 121.770 120.300 0.012 0.000 2.724 32 Y HA 0.270 4.745 4.550 -0.125 0.000 0.354 32 Y C 0.150 175.919 175.900 -0.219 0.000 1.270 32 Y CA -0.284 57.773 58.100 -0.071 0.000 1.902 32 Y CB -0.224 38.209 38.460 -0.045 0.000 1.981 32 Y HN -0.012 nan 8.280 nan 0.000 0.428 33 L N 1.538 122.632 121.223 -0.216 0.000 2.385 33 L HA 0.900 5.165 4.340 -0.125 0.000 0.273 33 L C -0.836 175.859 176.870 -0.293 0.000 0.990 33 L CA -0.613 53.953 54.840 -0.457 0.000 0.821 33 L CB 1.744 43.185 42.059 -1.030 0.000 1.279 33 L HN 0.320 nan 8.230 nan 0.000 0.412 34 A N 4.029 126.663 122.820 -0.312 0.000 2.384 34 A HA 0.792 5.037 4.320 -0.125 0.000 0.312 34 A C -2.085 175.299 177.584 -0.333 0.000 1.113 34 A CA -0.521 51.393 52.037 -0.206 0.000 0.779 34 A CB 1.110 20.046 19.000 -0.107 0.000 1.307 34 A HN 0.742 nan 8.150 nan 0.000 0.436 35 W N -0.061 121.140 121.300 -0.166 0.000 2.632 35 W HA 0.667 5.252 4.660 -0.125 0.000 0.328 35 W C -1.190 175.156 176.519 -0.288 0.000 1.044 35 W CA 0.044 57.363 57.345 -0.044 0.000 1.225 35 W CB 1.489 30.967 29.460 0.031 0.000 1.396 35 W HN 0.602 nan 8.180 nan 0.000 0.499 36 Y N 1.068 121.635 120.300 0.445 0.000 2.524 36 Y HA 0.386 4.861 4.550 -0.125 0.000 0.344 36 Y C -0.022 176.041 175.900 0.271 0.000 1.012 36 Y CA -1.358 56.923 58.100 0.302 0.000 1.068 36 Y CB 2.106 40.728 38.460 0.271 0.000 1.249 36 Y HN 0.293 nan 8.280 nan 0.000 0.468 37 Q N 2.577 122.504 119.800 0.211 0.000 2.312 37 Q HA 0.441 4.706 4.340 -0.125 0.000 0.263 37 Q C -1.574 174.415 176.000 -0.017 0.000 0.995 37 Q CA -0.820 54.917 55.803 -0.111 0.000 0.853 37 Q CB 2.034 30.645 28.738 -0.212 0.000 1.300 37 Q HN 0.822 nan 8.270 nan 0.000 0.448 38 Q N 3.056 122.816 119.800 -0.068 0.000 2.305 38 Q HA 0.408 4.673 4.340 -0.125 0.000 0.271 38 Q C -1.632 174.356 176.000 -0.019 0.000 1.046 38 Q CA -0.595 55.220 55.803 0.020 0.000 0.798 38 Q CB 1.882 30.704 28.738 0.139 0.000 1.286 38 Q HN 0.543 nan 8.270 nan 0.000 0.435 39 K N 3.146 123.546 120.400 0.000 0.000 2.166 39 K HA 0.529 4.774 4.320 -0.125 0.000 0.245 39 K C -2.556 174.061 176.600 0.028 0.000 0.967 39 K CA -2.075 54.222 56.287 0.016 0.000 0.863 39 K CB 1.307 33.821 32.500 0.023 0.000 1.107 39 K HN 0.411 nan 8.250 nan 0.000 0.436 40 P HA -0.089 nan 4.420 nan 0.000 0.261 40 P C 0.571 177.885 177.300 0.023 0.000 1.183 40 P CA 1.186 64.306 63.100 0.033 0.000 0.761 40 P CB 0.312 32.035 31.700 0.037 0.000 0.785 41 G N 2.358 111.167 108.800 0.016 0.000 2.234 41 G HA2 -0.273 3.612 3.960 -0.125 0.000 0.260 41 G HA3 -0.273 3.612 3.960 -0.125 0.000 0.260 41 G C 0.195 175.096 174.900 0.002 0.000 0.987 41 G CA 0.079 45.184 45.100 0.008 0.000 0.625 41 G HN 0.537 nan 8.290 nan 0.000 0.532 42 K N 0.639 121.042 120.400 0.005 0.000 2.139 42 K HA 0.747 4.992 4.320 -0.125 0.000 0.243 42 K C 0.623 177.219 176.600 -0.007 0.000 0.983 42 K CA -0.201 56.087 56.287 0.002 0.000 0.890 42 K CB 1.584 34.089 32.500 0.009 0.000 1.090 42 K HN 0.471 nan 8.250 nan 0.000 0.445 43 A N 2.442 125.257 122.820 -0.009 0.000 2.407 43 A HA 0.306 4.551 4.320 -0.125 0.000 0.248 43 A C -2.214 175.369 177.584 -0.003 0.000 1.082 43 A CA -1.061 50.964 52.037 -0.020 0.000 0.785 43 A CB -0.477 18.514 19.000 -0.015 0.000 1.020 43 A HN 0.399 nan 8.150 nan 0.000 0.489 44 P HA 0.247 nan 4.420 nan 0.000 0.270 44 P C -0.598 176.770 177.300 0.114 0.000 1.223 44 P CA -0.074 63.054 63.100 0.047 0.000 0.785 44 P CB 0.432 32.111 31.700 -0.035 0.000 0.923 45 K N 1.748 122.255 120.400 0.179 0.000 2.443 45 K HA 0.414 4.659 4.320 -0.125 0.000 0.252 45 K C -1.180 175.536 176.600 0.192 0.000 0.933 45 K CA -0.998 55.380 56.287 0.150 0.000 0.792 45 K CB 1.063 33.591 32.500 0.046 0.000 1.185 45 K HN 0.252 nan 8.250 nan 0.000 0.425 46 L N 5.770 127.076 121.223 0.138 0.000 2.410 46 L HA 0.165 4.430 4.340 -0.125 0.000 0.273 46 L C -0.091 176.701 176.870 -0.130 0.000 1.144 46 L CA 0.530 55.292 54.840 -0.131 0.000 0.863 46 L CB 0.458 42.487 42.059 -0.050 0.000 1.140 46 L HN 0.871 nan 8.230 nan 0.000 0.463 47 L N 5.110 126.222 121.223 -0.186 0.000 2.433 47 L HA 0.333 4.598 4.340 -0.125 0.000 0.200 47 L C -0.088 176.754 176.870 -0.047 0.000 1.059 47 L CA 0.000 54.752 54.840 -0.148 0.000 0.835 47 L CB 0.149 42.087 42.059 -0.202 0.000 1.076 47 L HN 0.435 nan 8.230 nan 0.000 0.481 48 I N -0.373 120.201 120.570 0.007 0.000 2.619 48 I HA 0.307 4.402 4.170 -0.125 0.000 0.292 48 I C -1.157 175.010 176.117 0.084 0.000 1.100 48 I CA -0.659 60.671 61.300 0.051 0.000 1.043 48 I CB 1.918 40.025 38.000 0.179 0.000 1.239 48 I HN 0.027 nan 8.210 nan 0.000 0.420 49 Y N 2.100 122.403 120.300 0.005 0.000 2.605 49 Y HA 0.787 5.262 4.550 -0.125 0.000 0.343 49 Y C 0.572 176.487 175.900 0.026 0.000 1.036 49 Y CA -1.312 56.778 58.100 -0.017 0.000 1.065 49 Y CB 1.282 39.722 38.460 -0.033 0.000 1.288 49 Y HN 0.773 nan 8.280 nan 0.000 0.481 50 A N 0.892 123.812 122.820 0.166 0.000 2.745 50 A HA 0.041 4.286 4.320 -0.125 0.000 0.296 50 A C 1.596 179.184 177.584 0.006 0.000 1.500 50 A CA 2.206 54.298 52.037 0.092 0.000 0.766 50 A CB -2.232 16.856 19.000 0.148 0.000 1.030 50 A HN 2.800 nan 8.150 nan 0.000 0.489 51 A N -2.887 119.955 122.820 0.037 0.000 2.617 51 A HA -0.221 4.024 4.320 -0.125 0.000 0.236 51 A C 2.211 179.885 177.584 0.150 0.000 0.551 51 A CA 2.840 54.973 52.037 0.161 0.000 1.144 51 A CB -2.216 16.956 19.000 0.287 0.000 1.384 51 A HN 2.577 nan 8.150 nan 0.000 0.694 52 S N -2.024 113.684 115.700 0.013 0.000 2.817 52 S HA 0.534 4.929 4.470 -0.125 0.000 0.262 52 S C 0.184 174.704 174.600 -0.134 0.000 1.051 52 S CA 0.953 59.139 58.200 -0.023 0.000 1.185 52 S CB 0.128 63.324 63.200 -0.006 0.000 1.152 52 S HN 1.050 nan 8.310 nan 0.000 0.653 53 S N 2.615 118.125 115.700 -0.316 0.000 2.489 53 S HA 0.547 4.942 4.470 -0.125 0.000 0.277 53 S C -0.545 173.763 174.600 -0.487 0.000 1.230 53 S CA -0.481 57.401 58.200 -0.531 0.000 1.053 53 S CB 1.015 63.569 63.200 -1.076 0.000 0.955 53 S HN 0.510 nan 8.310 nan 0.000 0.488 54 L N 4.235 125.324 121.223 -0.224 0.000 2.281 54 L HA 0.359 4.624 4.340 -0.125 0.000 0.285 54 L C 0.164 177.056 176.870 0.037 0.000 1.074 54 L CA -0.209 54.588 54.840 -0.071 0.000 0.817 54 L CB 0.863 42.915 42.059 -0.011 0.000 1.168 54 L HN 0.626 nan 8.230 nan 0.000 0.434 55 Q N 3.258 123.127 119.800 0.115 0.000 2.330 55 Q HA 0.115 4.380 4.340 -0.125 0.000 0.279 55 Q C 0.074 176.137 176.000 0.105 0.000 1.024 55 Q CA 0.655 56.574 55.803 0.194 0.000 0.900 55 Q CB 0.692 29.507 28.738 0.128 0.000 1.221 55 Q HN 0.764 nan 8.270 nan 0.000 0.396 56 S N 3.172 118.934 115.700 0.104 0.000 2.563 56 S HA 0.309 4.704 4.470 -0.125 0.000 0.294 56 S C 1.036 175.663 174.600 0.044 0.000 1.279 56 S CA 1.016 59.255 58.200 0.065 0.000 1.069 56 S CB -0.545 62.687 63.200 0.053 0.000 0.828 56 S HN 1.383 nan 8.310 nan 0.000 0.497 57 G N 2.764 111.587 108.800 0.040 0.000 2.199 57 G HA2 -0.230 3.655 3.960 -0.125 0.000 0.254 57 G HA3 -0.230 3.655 3.960 -0.125 0.000 0.254 57 G C 0.104 175.024 174.900 0.034 0.000 0.982 57 G CA 0.085 45.205 45.100 0.033 0.000 0.632 57 G HN 1.121 nan 8.290 nan 0.000 0.529 58 V N 2.490 122.423 119.914 0.032 0.000 2.498 58 V HA 0.458 4.503 4.120 -0.125 0.000 0.279 58 V C -1.350 174.802 176.094 0.097 0.000 1.048 58 V CA -1.399 60.917 62.300 0.026 0.000 0.967 58 V CB 1.310 33.111 31.823 -0.037 0.000 0.988 58 V HN 0.140 nan 8.190 nan 0.000 0.473 59 P HA 0.056 nan 4.420 nan 0.000 0.266 59 P C 0.758 178.179 177.300 0.201 0.000 1.195 59 P CA 0.055 63.268 63.100 0.189 0.000 0.768 59 P CB 0.493 32.337 31.700 0.241 0.000 0.838 60 S N 2.844 118.599 115.700 0.092 0.000 2.603 60 S HA -0.135 4.260 4.470 -0.125 0.000 0.229 60 S C 1.424 176.028 174.600 0.007 0.000 0.972 60 S CA 0.178 58.410 58.200 0.055 0.000 0.935 60 S CB -0.687 62.524 63.200 0.019 0.000 0.769 60 S HN 0.547 nan 8.310 nan 0.000 0.536 61 R N -0.132 120.342 120.500 -0.044 0.000 2.237 61 R HA 0.127 4.392 4.340 -0.125 0.000 0.219 61 R C -0.465 175.633 176.300 -0.336 0.000 1.080 61 R CA 0.331 56.307 56.100 -0.206 0.000 0.995 61 R CB -0.566 29.557 30.300 -0.296 0.000 0.875 61 R HN 0.400 nan 8.270 nan 0.000 0.462 62 F N 2.218 122.114 119.950 -0.090 0.000 2.420 62 F HA 0.266 4.718 4.527 -0.125 0.000 0.352 62 F C 0.470 176.198 175.800 -0.121 0.000 1.108 62 F CA -0.232 57.695 58.000 -0.123 0.000 1.162 62 F CB 1.505 40.453 39.000 -0.086 0.000 1.118 62 F HN 0.093 nan 8.300 nan 0.000 0.510 63 S N 1.704 117.396 115.700 -0.013 0.000 2.588 63 S HA 0.943 5.338 4.470 -0.125 0.000 0.275 63 S C -0.660 173.885 174.600 -0.091 0.000 1.130 63 S CA -0.815 57.360 58.200 -0.041 0.000 0.855 63 S CB 1.861 65.026 63.200 -0.059 0.000 1.116 63 S HN 0.885 nan 8.310 nan 0.000 0.472 64 G N 0.335 109.111 108.800 -0.040 0.000 2.571 64 G HA2 0.730 4.615 3.960 -0.125 0.000 0.304 64 G HA3 0.730 4.615 3.960 -0.125 0.000 0.304 64 G C -0.784 174.156 174.900 0.067 0.000 1.314 64 G CA -0.514 44.593 45.100 0.011 0.000 0.975 64 G HN 1.529 nan 8.290 nan 0.000 0.485 65 S N -0.755 115.022 115.700 0.127 0.000 2.651 65 S HA 0.969 5.364 4.470 -0.125 0.000 0.279 65 S C -0.047 174.646 174.600 0.155 0.000 1.148 65 S CA -0.084 58.175 58.200 0.097 0.000 0.837 65 S CB 1.821 65.035 63.200 0.022 0.000 1.138 65 S HN 2.634 nan 8.310 nan 0.000 0.478 66 G N -0.245 108.564 108.800 0.015 0.000 2.440 66 G HA2 0.420 4.305 3.960 -0.125 0.000 0.684 66 G HA3 0.420 4.305 3.960 -0.125 0.000 0.684 66 G C -0.662 174.029 174.900 -0.348 0.000 1.309 66 G CA -0.166 44.785 45.100 -0.249 0.000 0.931 66 G HN 1.812 nan 8.290 nan 0.000 0.612 67 S N -1.107 114.154 115.700 -0.731 0.000 2.578 67 S HA 0.834 5.229 4.470 -0.125 0.000 0.272 67 S C 0.949 175.280 174.600 -0.449 0.000 1.145 67 S CA 1.385 59.351 58.200 -0.389 0.000 0.835 67 S CB 0.968 64.079 63.200 -0.148 0.000 1.104 67 S HN 3.026 nan 8.310 nan 0.000 0.458 68 G N 2.329 111.080 108.800 -0.083 0.000 3.031 68 G HA2 -0.332 3.553 3.960 -0.125 0.000 0.289 68 G HA3 -0.332 3.553 3.960 -0.125 0.000 0.289 68 G C 0.934 175.890 174.900 0.093 0.000 1.393 68 G CA 1.421 46.513 45.100 -0.013 0.000 1.010 68 G HN 1.979 nan 8.290 nan 0.000 0.579 69 T N -2.398 112.138 114.554 -0.030 0.000 2.975 69 T HA 0.419 4.694 4.350 -0.125 0.000 0.257 69 T C 0.041 174.791 174.700 0.084 0.000 1.003 69 T CA 1.100 63.269 62.100 0.115 0.000 0.932 69 T CB 0.700 69.608 68.868 0.067 0.000 1.087 69 T HN 0.481 nan 8.240 nan 0.000 0.512 70 D N 0.909 121.141 120.400 -0.280 0.000 2.492 70 D HA 0.575 5.140 4.640 -0.125 0.000 0.248 70 D C -1.386 174.615 176.300 -0.497 0.000 1.101 70 D CA -0.274 53.612 54.000 -0.190 0.000 0.840 70 D CB 1.669 42.396 40.800 -0.122 0.000 1.209 70 D HN 0.211 nan 8.370 nan 0.000 0.524 71 F N 0.198 120.220 119.950 0.121 0.000 2.603 71 F HA 0.506 4.958 4.527 -0.125 0.000 0.317 71 F C 0.474 176.448 175.800 0.289 0.000 1.066 71 F CA -0.747 57.372 58.000 0.199 0.000 0.941 71 F CB 2.313 41.450 39.000 0.227 0.000 1.291 71 F HN 0.044 nan 8.300 nan 0.000 0.472 72 T N 0.165 114.985 114.554 0.443 0.000 2.952 72 T HA 0.667 4.942 4.350 -0.125 0.000 0.305 72 T C -1.683 172.986 174.700 -0.052 0.000 1.064 72 T CA -0.712 61.516 62.100 0.213 0.000 1.008 72 T CB 1.673 70.575 68.868 0.057 0.000 1.078 72 T HN 0.607 nan 8.240 nan 0.000 0.459 73 L N 2.458 123.346 121.223 -0.558 0.000 2.282 73 L HA 0.738 5.003 4.340 -0.125 0.000 0.288 73 L C -0.442 176.130 176.870 -0.497 0.000 1.033 73 L CA 0.186 54.485 54.840 -0.902 0.000 0.807 73 L CB 1.604 42.589 42.059 -1.789 0.000 1.209 73 L HN 0.942 nan 8.230 nan 0.000 0.423 74 T N 6.521 120.866 114.554 -0.349 0.000 2.807 74 T HA 0.593 4.868 4.350 -0.125 0.000 0.279 74 T C -0.233 174.277 174.700 -0.316 0.000 0.993 74 T CA -0.123 61.810 62.100 -0.278 0.000 0.970 74 T CB 0.867 69.622 68.868 -0.188 0.000 0.950 74 T HN 0.432 nan 8.240 nan 0.000 0.441 75 I N 2.679 123.026 120.570 -0.371 0.000 2.354 75 I HA 0.300 4.395 4.170 -0.125 0.000 0.286 75 I C 0.394 176.290 176.117 -0.369 0.000 1.007 75 I CA -0.590 60.409 61.300 -0.501 0.000 1.167 75 I CB 1.382 39.008 38.000 -0.623 0.000 1.320 75 I HN 0.500 nan 8.210 nan 0.000 0.458 76 S N 3.461 118.964 115.700 -0.328 0.000 2.584 76 S HA 0.169 4.564 4.470 -0.125 0.000 0.273 76 S C 0.403 174.862 174.600 -0.235 0.000 1.311 76 S CA -0.592 57.470 58.200 -0.231 0.000 1.034 76 S CB 1.095 64.191 63.200 -0.174 0.000 0.939 76 S HN 0.858 nan 8.310 nan 0.000 0.513 77 S N 0.793 116.389 115.700 -0.173 0.000 3.242 77 S HA -0.212 4.183 4.470 -0.125 0.000 0.357 77 S C -0.126 174.358 174.600 -0.194 0.000 0.897 77 S CA -0.267 57.843 58.200 -0.149 0.000 1.349 77 S CB -1.721 61.412 63.200 -0.112 0.000 0.981 77 S HN 0.689 nan 8.310 nan 0.000 0.558 78 L N 1.886 122.978 121.223 -0.219 0.000 2.559 78 L HA 0.128 4.393 4.340 -0.125 0.000 0.282 78 L C 0.611 177.346 176.870 -0.224 0.000 1.232 78 L CA 1.364 56.034 54.840 -0.284 0.000 0.885 78 L CB 0.408 42.284 42.059 -0.304 0.000 1.131 78 L HN 0.634 nan 8.230 nan 0.000 0.498 79 Q N 5.719 125.379 119.800 -0.233 0.000 2.241 79 Q HA 0.388 4.653 4.340 -0.125 0.000 0.262 79 Q C -1.817 174.117 176.000 -0.110 0.000 1.014 79 Q CA -1.993 53.739 55.803 -0.119 0.000 0.885 79 Q CB 0.902 29.602 28.738 -0.064 0.000 1.311 79 Q HN 0.377 nan 8.270 nan 0.000 0.461 80 P HA -0.195 nan 4.420 nan 0.000 0.217 80 P C 0.840 178.270 177.300 0.217 0.000 1.148 80 P CA 1.431 64.674 63.100 0.238 0.000 0.828 80 P CB 0.302 32.107 31.700 0.175 0.000 0.783 81 E N -0.843 119.421 120.200 0.108 0.000 2.516 81 E HA -0.124 4.151 4.350 -0.125 0.000 0.199 81 E C 0.331 177.001 176.600 0.117 0.000 1.069 81 E CA 0.889 57.360 56.400 0.118 0.000 0.876 81 E CB -0.686 29.074 29.700 0.099 0.000 0.843 81 E HN 0.279 nan 8.360 nan 0.000 0.530 82 D N 0.362 120.771 120.400 0.014 0.000 2.360 82 D HA 0.072 4.638 4.640 -0.125 0.000 0.210 82 D C -0.330 175.980 176.300 0.015 0.000 1.047 82 D CA -0.015 54.017 54.000 0.054 0.000 0.854 82 D CB -0.214 40.531 40.800 -0.091 0.000 0.936 82 D HN 0.099 nan 8.370 nan 0.000 0.514 83 F N 1.539 121.587 119.950 0.163 0.000 2.502 83 F HA 0.413 4.866 4.527 -0.124 0.000 0.371 83 F C 0.976 176.844 175.800 0.113 0.000 1.083 83 F CA -0.200 57.886 58.000 0.144 0.000 1.174 83 F CB 0.380 39.432 39.000 0.086 0.000 1.096 83 F HN -0.149 nan 8.300 nan 0.000 0.545 84 A N 1.798 124.772 122.820 0.256 0.000 2.456 84 A HA 0.667 4.912 4.320 -0.125 0.000 0.294 84 A C -0.950 176.612 177.584 -0.038 0.000 1.057 84 A CA -0.934 51.123 52.037 0.032 0.000 0.623 84 A CB 0.508 19.409 19.000 -0.165 0.000 1.338 84 A HN 0.367 nan 8.150 nan 0.000 0.464 85 T N 0.863 115.309 114.554 -0.181 0.000 2.867 85 T HA 0.646 4.921 4.350 -0.125 0.000 0.282 85 T C -1.414 173.020 174.700 -0.444 0.000 1.000 85 T CA 0.335 62.319 62.100 -0.193 0.000 1.042 85 T CB 0.348 69.126 68.868 -0.150 0.000 0.973 85 T HN 0.356 nan 8.240 nan 0.000 0.465 86 Y N 1.441 121.689 120.300 -0.086 0.000 2.364 86 Y HA 0.546 5.021 4.550 -0.125 0.000 0.340 86 Y C -0.655 175.248 175.900 0.005 0.000 0.975 86 Y CA -1.022 57.127 58.100 0.082 0.000 1.089 86 Y CB 1.261 39.825 38.460 0.174 0.000 1.192 86 Y HN 0.577 nan 8.280 nan 0.000 0.454 87 Y N 1.719 122.311 120.300 0.487 0.000 2.409 87 Y HA 0.527 5.002 4.550 -0.126 0.000 0.343 87 Y C 0.166 176.285 175.900 0.365 0.000 0.973 87 Y CA -1.384 56.950 58.100 0.391 0.000 1.064 87 Y CB 1.353 39.988 38.460 0.292 0.000 1.207 87 Y HN 0.768 nan 8.280 nan 0.000 0.452 88 c N 2.002 120.692 118.600 0.149 0.000 2.382 88 c HA 0.778 5.273 4.570 -0.125 0.000 0.363 88 c C -0.502 173.533 174.090 -0.091 0.000 1.213 88 c CA -0.582 55.492 56.329 -0.426 0.000 2.363 88 c CB 1.303 43.170 42.510 -1.071 0.000 2.397 88 c HN 0.866 nan 8.230 nan 0.000 0.573 89 Q N 1.636 121.279 119.800 -0.262 0.000 2.268 89 Q HA 0.368 4.633 4.340 -0.125 0.000 0.266 89 Q C -1.471 174.307 176.000 -0.370 0.000 1.006 89 Q CA -0.008 55.582 55.803 -0.355 0.000 0.824 89 Q CB 2.161 30.619 28.738 -0.467 0.000 1.306 89 Q HN 0.996 nan 8.270 nan 0.000 0.424 90 Q N 1.222 120.826 119.800 -0.327 0.000 2.243 90 Q HA 0.654 4.919 4.340 -0.125 0.000 0.252 90 Q C 0.133 176.000 176.000 -0.220 0.000 0.909 90 Q CA -0.067 55.592 55.803 -0.240 0.000 0.922 90 Q CB 1.429 30.081 28.738 -0.144 0.000 1.215 90 Q HN 0.671 nan 8.270 nan 0.000 0.427 91 G N 1.971 110.657 108.800 -0.190 0.000 4.100 91 G HA2 -0.002 3.883 3.960 -0.125 0.000 0.294 91 G HA3 -0.002 3.883 3.960 -0.125 0.000 0.294 91 G C 0.383 175.256 174.900 -0.046 0.000 1.040 91 G CA -0.162 44.762 45.100 -0.293 0.000 0.829 91 G HN 0.652 nan 8.290 nan 0.000 0.505 92 N N 1.351 120.093 118.700 0.071 0.000 2.080 92 N HA -0.035 4.630 4.740 -0.125 0.000 0.189 92 N C 1.077 176.625 175.510 0.063 0.000 1.036 92 N CA 1.853 54.964 53.050 0.102 0.000 0.846 92 N CB 0.205 38.805 38.487 0.188 0.000 1.015 92 N HN 0.326 nan 8.380 nan 0.000 0.423 93 T N -2.610 112.009 114.554 0.108 0.000 2.894 93 T HA 0.473 4.748 4.350 -0.125 0.000 0.309 93 T C -0.397 174.307 174.700 0.008 0.000 1.208 93 T CA -0.933 61.199 62.100 0.053 0.000 1.016 93 T CB 0.999 69.878 68.868 0.019 0.000 1.192 93 T HN -0.002 nan 8.240 nan 0.000 0.491 94 L N 2.623 123.757 121.223 -0.148 0.000 2.439 94 L HA 0.444 4.709 4.340 -0.125 0.000 0.269 94 L C -1.506 175.276 176.870 -0.146 0.000 1.179 94 L CA -1.747 52.913 54.840 -0.299 0.000 0.828 94 L CB 0.244 42.090 42.059 -0.356 0.000 1.106 94 L HN 0.592 nan 8.230 nan 0.000 0.467 95 P HA 0.129 nan 4.420 nan 0.000 0.279 95 P C -1.163 176.073 177.300 -0.106 0.000 1.239 95 P CA -0.438 62.551 63.100 -0.184 0.000 0.789 95 P CB 0.465 32.109 31.700 -0.093 0.000 0.933 96 Y N 0.924 121.165 120.300 -0.098 0.000 2.597 96 Y HA 0.280 4.755 4.550 -0.125 0.000 0.336 96 Y C 1.514 177.300 175.900 -0.190 0.000 1.216 96 Y CA 0.083 58.081 58.100 -0.170 0.000 1.463 96 Y CB -0.154 38.178 38.460 -0.213 0.000 1.303 96 Y HN 0.357 nan 8.280 nan 0.000 0.576 97 T N 0.281 114.781 114.554 -0.090 0.000 2.909 97 T HA 0.740 5.015 4.350 -0.125 0.000 0.299 97 T C -1.035 173.520 174.700 -0.241 0.000 1.073 97 T CA -0.943 61.102 62.100 -0.090 0.000 0.999 97 T CB 1.224 70.089 68.868 -0.004 0.000 1.098 97 T HN 0.204 nan 8.240 nan 0.000 0.477 98 F N 0.599 120.542 119.950 -0.012 0.000 2.470 98 F HA 0.698 5.151 4.527 -0.124 0.000 0.329 98 F C 1.321 177.145 175.800 0.041 0.000 1.072 98 F CA -0.505 57.490 58.000 -0.008 0.000 0.989 98 F CB 1.569 40.539 39.000 -0.051 0.000 1.193 98 F HN 1.003 nan 8.300 nan 0.000 0.481 99 G N 0.582 109.544 108.800 0.270 0.000 2.651 99 G HA2 0.214 4.099 3.960 -0.125 0.000 0.260 99 G HA3 0.214 4.099 3.960 -0.125 0.000 0.260 99 G C 0.411 175.504 174.900 0.322 0.000 1.216 99 G CA -0.447 44.786 45.100 0.221 0.000 0.913 99 G HN 0.650 nan 8.290 nan 0.000 0.535 100 Q N -0.140 119.800 119.800 0.233 0.000 2.444 100 Q HA 0.255 4.520 4.340 -0.125 0.000 0.206 100 Q C 0.749 176.877 176.000 0.213 0.000 0.948 100 Q CA 0.871 56.812 55.803 0.231 0.000 0.946 100 Q CB -0.250 28.576 28.738 0.146 0.000 1.027 100 Q HN 1.833 nan 8.270 nan 0.000 0.513 101 G N 0.233 109.089 108.800 0.093 0.000 2.712 101 G HA2 -0.112 3.773 3.960 -0.125 0.000 0.686 101 G HA3 -0.112 3.773 3.960 -0.125 0.000 0.686 101 G C -0.996 173.851 174.900 -0.087 0.000 1.181 101 G CA -0.317 44.591 45.100 -0.320 0.000 0.762 101 G HN 0.176 nan 8.290 nan 0.000 0.641 102 T N 1.998 116.519 114.554 -0.056 0.000 2.840 102 T HA 0.525 4.800 4.350 -0.125 0.000 0.287 102 T C 0.162 174.920 174.700 0.097 0.000 0.991 102 T CA -0.591 61.551 62.100 0.070 0.000 0.964 102 T CB 1.628 70.585 68.868 0.149 0.000 0.954 102 T HN 0.683 nan 8.240 nan 0.000 0.438 103 K N 3.192 123.647 120.400 0.092 0.000 2.248 103 K HA 0.498 4.743 4.320 -0.125 0.000 0.281 103 K C -0.740 175.975 176.600 0.193 0.000 1.054 103 K CA -0.516 55.848 56.287 0.129 0.000 0.903 103 K CB 0.601 33.163 32.500 0.102 0.000 1.077 103 K HN 0.328 nan 8.250 nan 0.000 0.474 104 V N 5.263 125.340 119.914 0.272 0.000 2.348 104 V HA 0.175 4.220 4.120 -0.125 0.000 0.270 104 V C -0.212 176.134 176.094 0.420 0.000 1.037 104 V CA -0.439 62.044 62.300 0.304 0.000 0.872 104 V CB 0.837 32.835 31.823 0.293 0.000 1.002 104 V HN 0.836 nan 8.190 nan 0.000 0.464 105 E N 3.945 124.366 120.200 0.369 0.000 2.243 105 E HA 0.602 4.877 4.350 -0.125 0.000 0.260 105 E C -0.818 175.921 176.600 0.232 0.000 0.985 105 E CA -0.978 55.601 56.400 0.299 0.000 0.858 105 E CB 2.268 32.123 29.700 0.258 0.000 1.210 105 E HN 0.516 nan 8.360 nan 0.000 0.411 106 I N 1.926 122.400 120.570 -0.160 0.000 2.352 106 I HA 0.131 4.226 4.170 -0.125 0.000 0.290 106 I C 0.085 176.138 176.117 -0.106 0.000 1.036 106 I CA -0.564 60.501 61.300 -0.392 0.000 1.336 106 I CB 0.486 38.030 38.000 -0.759 0.000 1.407 106 I HN 0.231 nan 8.210 nan 0.000 0.497 107 K N 7.815 128.207 120.400 -0.013 0.000 2.350 107 K HA 0.401 4.647 4.320 -0.125 0.000 0.279 107 K C -0.301 176.140 176.600 -0.264 0.000 1.027 107 K CA -0.006 56.262 56.287 -0.031 0.000 0.969 107 K CB 0.645 33.183 32.500 0.064 0.000 0.954 107 K HN 0.747 nan 8.250 nan 0.000 0.474 108 R N 0.112 120.283 120.500 -0.549 0.000 2.781 108 R HA 0.470 4.735 4.340 -0.125 0.000 0.268 108 R C -0.908 175.176 176.300 -0.360 0.000 1.047 108 R CA -0.895 54.911 56.100 -0.490 0.000 0.925 108 R CB -0.002 29.944 30.300 -0.590 0.000 1.246 108 R HN 0.603 nan 8.270 nan 0.000 0.456 109 T N -0.961 113.485 114.554 -0.179 0.000 2.860 109 T HA 0.301 4.576 4.350 -0.125 0.000 0.299 109 T C 0.619 175.382 174.700 0.105 0.000 1.045 109 T CA -0.787 61.305 62.100 -0.014 0.000 1.071 109 T CB 0.924 69.792 68.868 0.000 0.000 0.985 109 T HN 0.318 nan 8.240 nan 0.000 0.537 110 V N 1.619 121.654 119.914 0.202 0.000 2.673 110 V HA 0.444 4.489 4.120 -0.125 0.000 0.303 110 V C 0.719 176.962 176.094 0.248 0.000 1.046 110 V CA 0.215 62.694 62.300 0.299 0.000 1.126 110 V CB 0.023 31.970 31.823 0.207 0.000 0.934 110 V HN 1.257 nan 8.190 nan 0.000 0.487 111 A N 4.466 127.485 122.820 0.333 0.000 2.402 111 A HA 0.812 5.057 4.320 -0.125 0.000 0.291 111 A C -0.101 177.620 177.584 0.229 0.000 1.051 111 A CA -0.174 52.002 52.037 0.231 0.000 0.716 111 A CB 1.244 20.358 19.000 0.190 0.000 1.223 111 A HN 1.319 nan 8.150 nan 0.000 0.425 112 A N 4.265 127.172 122.820 0.146 0.000 2.425 112 A HA 0.705 4.950 4.320 -0.125 0.000 0.249 112 A C -2.175 175.403 177.584 -0.011 0.000 1.084 112 A CA -1.220 50.851 52.037 0.056 0.000 0.781 112 A CB -0.305 18.733 19.000 0.062 0.000 1.019 112 A HN 0.604 nan 8.150 nan 0.000 0.490 113 P HA 0.169 nan 4.420 nan 0.000 0.275 113 P C -0.287 176.983 177.300 -0.050 0.000 1.228 113 P CA -0.107 62.970 63.100 -0.039 0.000 0.786 113 P CB 0.910 32.464 31.700 -0.244 0.000 0.927 114 S N 1.080 116.786 115.700 0.010 0.000 2.537 114 S HA 0.466 4.861 4.470 -0.125 0.000 0.275 114 S C 0.069 174.538 174.600 -0.219 0.000 1.272 114 S CA -0.675 57.455 58.200 -0.118 0.000 1.050 114 S CB 0.628 63.820 63.200 -0.013 0.000 0.961 114 S HN 0.267 nan 8.310 nan 0.000 0.496 115 V N 3.046 122.662 119.914 -0.497 0.000 2.628 115 V HA 0.662 4.707 4.120 -0.125 0.000 0.306 115 V C -1.028 174.627 176.094 -0.733 0.000 1.045 115 V CA -0.694 61.365 62.300 -0.401 0.000 0.905 115 V CB 0.996 32.653 31.823 -0.278 0.000 0.997 115 V HN 0.898 nan 8.190 nan 0.000 0.436 116 F N 3.578 123.432 119.950 -0.159 0.000 2.578 116 F HA 0.660 5.110 4.527 -0.128 0.000 0.311 116 F C -0.316 175.235 175.800 -0.414 0.000 1.094 116 F CA -0.544 57.269 58.000 -0.312 0.000 0.923 116 F CB 1.999 40.748 39.000 -0.418 0.000 1.230 116 F HN 0.323 nan 8.300 nan 0.000 0.450 117 I N 2.551 122.972 120.570 -0.249 0.000 2.530 117 I HA 0.597 4.692 4.170 -0.125 0.000 0.297 117 I C -1.713 174.223 176.117 -0.301 0.000 1.011 117 I CA -0.694 60.531 61.300 -0.126 0.000 1.107 117 I CB 1.306 39.406 38.000 0.168 0.000 1.285 117 I HN 0.431 nan 8.210 nan 0.000 0.436 118 F N 7.764 127.854 119.950 0.233 0.000 2.493 118 F HA 0.554 5.002 4.527 -0.133 0.000 0.329 118 F C -2.160 173.631 175.800 -0.015 0.000 1.126 118 F CA -2.310 55.730 58.000 0.067 0.000 0.937 118 F CB 1.300 40.334 39.000 0.056 0.000 1.146 118 F HN 0.254 nan 8.300 nan 0.000 0.442 119 P HA 0.211 nan 4.420 nan 0.000 0.274 119 P C -2.660 174.550 177.300 -0.152 0.000 1.256 119 P CA -1.446 61.418 63.100 -0.393 0.000 0.795 119 P CB 0.195 31.394 31.700 -0.835 0.000 1.038 120 P HA 0.028 nan 4.420 nan 0.000 0.272 120 P C 0.115 177.309 177.300 -0.177 0.000 1.223 120 P CA 0.108 63.066 63.100 -0.237 0.000 0.784 120 P CB 0.237 31.656 31.700 -0.469 0.000 0.923 121 S N 0.775 116.394 115.700 -0.136 0.000 2.592 121 S HA 0.104 4.499 4.470 -0.125 0.000 0.271 121 S C 0.857 175.405 174.600 -0.086 0.000 1.326 121 S CA -0.405 57.736 58.200 -0.098 0.000 1.024 121 S CB 0.385 63.534 63.200 -0.085 0.000 0.921 121 S HN 0.345 nan 8.310 nan 0.000 0.527 122 D N 1.846 122.212 120.400 -0.057 0.000 2.144 122 D HA -0.095 4.470 4.640 -0.125 0.000 0.199 122 D C 1.686 177.963 176.300 -0.038 0.000 0.984 122 D CA 1.538 55.516 54.000 -0.037 0.000 0.834 122 D CB -0.286 40.502 40.800 -0.019 0.000 0.955 122 D HN 0.774 nan 8.370 nan 0.000 0.465 123 E N 0.852 121.027 120.200 -0.042 0.000 2.085 123 E HA -0.194 4.081 4.350 -0.125 0.000 0.194 123 E C 2.051 178.624 176.600 -0.046 0.000 0.994 123 E CA 0.887 57.264 56.400 -0.039 0.000 0.801 123 E CB -0.196 29.480 29.700 -0.040 0.000 0.743 123 E HN 0.324 nan 8.360 nan 0.000 0.453 124 Q N 0.358 120.121 119.800 -0.063 0.000 2.079 124 Q HA -0.136 4.129 4.340 -0.125 0.000 0.200 124 Q C 2.177 178.136 176.000 -0.070 0.000 0.974 124 Q CA 0.974 56.735 55.803 -0.070 0.000 0.840 124 Q CB -0.054 28.628 28.738 -0.093 0.000 0.898 124 Q HN 0.313 nan 8.270 nan 0.000 0.430 125 L N 1.338 122.514 121.223 -0.079 0.000 2.079 125 L HA -0.250 4.015 4.340 -0.125 0.000 0.210 125 L C 2.697 179.552 176.870 -0.025 0.000 1.081 125 L CA 1.839 56.643 54.840 -0.061 0.000 0.752 125 L CB -0.684 41.348 42.059 -0.046 0.000 0.896 125 L HN 0.319 nan 8.230 nan 0.000 0.433 126 K N 0.341 120.728 120.400 -0.021 0.000 2.160 126 K HA -0.205 4.040 4.320 -0.125 0.000 0.206 126 K C 1.959 178.552 176.600 -0.012 0.000 1.047 126 K CA 1.982 58.262 56.287 -0.011 0.000 0.930 126 K CB -0.422 32.070 32.500 -0.013 0.000 0.720 126 K HN 0.370 nan 8.250 nan 0.000 0.450 127 S N -0.831 114.857 115.700 -0.020 0.000 2.562 127 S HA 0.202 4.597 4.470 -0.125 0.000 0.221 127 S C 1.345 175.935 174.600 -0.016 0.000 0.975 127 S CA 0.282 58.471 58.200 -0.019 0.000 0.918 127 S CB 0.158 63.344 63.200 -0.024 0.000 0.772 127 S HN 0.705 nan 8.310 nan 0.000 0.531 128 G N -0.382 108.409 108.800 -0.015 0.000 2.184 128 G HA2 -0.137 3.748 3.960 -0.125 0.000 0.206 128 G HA3 -0.137 3.748 3.960 -0.125 0.000 0.206 128 G C 0.060 174.952 174.900 -0.013 0.000 0.995 128 G CA -0.020 45.076 45.100 -0.007 0.000 0.651 128 G HN 0.671 nan 8.290 nan 0.000 0.511 129 T N 0.109 114.641 114.554 -0.037 0.000 2.900 129 T HA 0.778 5.053 4.350 -0.125 0.000 0.295 129 T C -0.360 174.272 174.700 -0.114 0.000 1.044 129 T CA 0.300 62.367 62.100 -0.054 0.000 0.995 129 T CB 2.098 70.937 68.868 -0.049 0.000 1.072 129 T HN 1.480 nan 8.240 nan 0.000 0.473 130 A N 1.821 124.551 122.820 -0.150 0.000 2.340 130 A HA 0.706 4.951 4.320 -0.125 0.000 0.297 130 A C -0.210 177.232 177.584 -0.238 0.000 1.195 130 A CA -0.664 51.188 52.037 -0.309 0.000 0.769 130 A CB 0.784 19.449 19.000 -0.558 0.000 1.163 130 A HN 0.636 nan 8.150 nan 0.000 0.472 131 S N 1.262 116.836 115.700 -0.209 0.000 2.429 131 S HA 0.549 4.944 4.470 -0.125 0.000 0.302 131 S C -0.149 174.368 174.600 -0.138 0.000 1.115 131 S CA -0.453 57.656 58.200 -0.151 0.000 1.095 131 S CB 1.221 64.366 63.200 -0.092 0.000 0.987 131 S HN 0.586 nan 8.310 nan 0.000 0.474 132 V N 4.008 123.838 119.914 -0.141 0.000 2.459 132 V HA 0.554 4.599 4.120 -0.125 0.000 0.295 132 V C -0.250 175.922 176.094 0.131 0.000 1.029 132 V CA -0.690 61.610 62.300 0.000 0.000 0.874 132 V CB 1.592 33.388 31.823 -0.045 0.000 0.985 132 V HN 0.629 nan 8.190 nan 0.000 0.438 133 V N 3.406 123.571 119.914 0.418 0.000 2.604 133 V HA 0.451 4.496 4.120 -0.125 0.000 0.305 133 V C -0.353 176.141 176.094 0.668 0.000 1.043 133 V CA -0.494 62.131 62.300 0.542 0.000 0.888 133 V CB 1.946 34.022 31.823 0.422 0.000 0.995 133 V HN 1.023 nan 8.190 nan 0.000 0.429 134 c N 6.449 125.403 118.600 0.591 0.000 2.345 134 c HA 0.801 5.296 4.570 -0.125 0.000 0.323 134 c C -0.575 173.657 174.090 0.237 0.000 1.276 134 c CA -0.581 55.894 56.329 0.243 0.000 1.543 134 c CB 0.508 42.920 42.510 -0.164 0.000 2.211 134 c HN 0.831 nan 8.230 nan 0.000 0.493 135 L N 6.755 128.113 121.223 0.225 0.000 2.313 135 L HA 0.777 5.042 4.340 -0.125 0.000 0.283 135 L C -1.303 175.705 176.870 0.229 0.000 1.013 135 L CA -0.131 54.882 54.840 0.289 0.000 0.816 135 L CB 1.350 43.666 42.059 0.428 0.000 1.236 135 L HN 0.553 nan 8.230 nan 0.000 0.419 136 L N 4.968 126.313 121.223 0.204 0.000 2.294 136 L HA 0.495 4.760 4.340 -0.125 0.000 0.283 136 L C -0.370 176.718 176.870 0.363 0.000 1.015 136 L CA -0.126 54.814 54.840 0.167 0.000 0.831 136 L CB 1.086 43.112 42.059 -0.055 0.000 1.217 136 L HN 0.681 nan 8.230 nan 0.000 0.420 137 N N 2.538 121.442 118.700 0.339 0.000 2.419 137 N HA 0.356 5.021 4.740 -0.125 0.000 0.277 137 N C -0.556 175.120 175.510 0.276 0.000 1.006 137 N CA -0.234 53.005 53.050 0.314 0.000 0.923 137 N CB 0.477 39.171 38.487 0.346 0.000 1.140 137 N HN 0.458 nan 8.380 nan 0.000 0.488 138 N N 1.617 120.425 118.700 0.179 0.000 2.681 138 N HA -0.204 4.461 4.740 -0.125 0.000 0.259 138 N C -1.635 173.952 175.510 0.130 0.000 1.066 138 N CA 1.107 54.203 53.050 0.076 0.000 0.717 138 N CB -1.434 37.095 38.487 0.071 0.000 0.885 138 N HN 0.503 nan 8.380 nan 0.000 0.547 139 F N -1.613 118.377 119.950 0.065 0.000 2.575 139 F HA 0.857 5.308 4.527 -0.128 0.000 0.330 139 F C -0.368 175.586 175.800 0.257 0.000 1.056 139 F CA -1.388 56.620 58.000 0.014 0.000 0.964 139 F CB 1.445 40.262 39.000 -0.304 0.000 1.258 139 F HN 0.047 nan 8.300 nan 0.000 0.484 140 Y N 2.117 122.641 120.300 0.374 0.000 2.480 140 Y HA 0.482 4.957 4.550 -0.125 0.000 0.329 140 Y C -2.946 173.253 175.900 0.498 0.000 1.127 140 Y CA -2.157 56.183 58.100 0.400 0.000 1.037 140 Y CB 2.376 40.951 38.460 0.192 0.000 1.320 140 Y HN 0.532 nan 8.280 nan 0.000 0.446 141 P HA 0.145 nan 4.420 nan 0.000 0.297 141 P C 0.245 177.482 177.300 -0.106 0.000 1.303 141 P CA -0.070 62.543 63.100 -0.812 0.000 0.753 141 P CB 1.056 32.412 31.700 -0.574 0.000 1.281 142 R N 0.184 120.448 120.500 -0.394 0.000 2.115 142 R HA -0.062 4.203 4.340 -0.125 0.000 0.230 142 R C 0.750 177.057 176.300 0.012 0.000 1.111 142 R CA 0.913 56.728 56.100 -0.476 0.000 0.976 142 R CB -1.096 28.645 30.300 -0.932 0.000 0.870 142 R HN 0.592 nan 8.270 nan 0.000 0.445 143 E N 0.339 120.510 120.200 -0.048 0.000 2.415 143 E HA 0.221 4.496 4.350 -0.125 0.000 0.260 143 E C -1.351 175.265 176.600 0.026 0.000 1.016 143 E CA 0.064 56.444 56.400 -0.033 0.000 0.924 143 E CB 0.362 30.008 29.700 -0.089 0.000 0.961 143 E HN 0.287 nan 8.360 nan 0.000 0.459 144 A N 4.967 127.784 122.820 -0.006 0.000 2.547 144 A HA 0.427 4.672 4.320 -0.125 0.000 0.297 144 A C -1.329 176.205 177.584 -0.085 0.000 1.056 144 A CA -0.854 51.140 52.037 -0.071 0.000 0.688 144 A CB 1.633 20.460 19.000 -0.287 0.000 1.282 144 A HN 0.583 nan 8.150 nan 0.000 0.400 145 K N 1.843 122.183 120.400 -0.099 0.000 2.358 145 K HA 0.654 4.899 4.320 -0.125 0.000 0.260 145 K C -1.619 174.908 176.600 -0.121 0.000 0.956 145 K CA -0.394 55.842 56.287 -0.085 0.000 0.834 145 K CB 1.567 34.025 32.500 -0.070 0.000 1.102 145 K HN 0.468 nan 8.250 nan 0.000 0.431 146 V N 4.808 124.652 119.914 -0.117 0.000 2.384 146 V HA 0.313 4.358 4.120 -0.125 0.000 0.287 146 V C -0.660 175.331 176.094 -0.172 0.000 1.020 146 V CA -0.720 61.468 62.300 -0.187 0.000 0.850 146 V CB 1.485 33.196 31.823 -0.186 0.000 0.987 146 V HN 0.802 nan 8.190 nan 0.000 0.436 147 Q N 3.277 122.941 119.800 -0.228 0.000 2.340 147 Q HA 0.429 4.694 4.340 -0.125 0.000 0.268 147 Q C -1.550 174.321 176.000 -0.214 0.000 1.031 147 Q CA -0.488 55.234 55.803 -0.136 0.000 0.804 147 Q CB 2.734 31.426 28.738 -0.076 0.000 1.286 147 Q HN 0.721 nan 8.270 nan 0.000 0.448 148 W N 2.335 123.629 121.300 -0.010 0.000 2.365 148 W HA 0.391 4.980 4.660 -0.119 0.000 0.316 148 W C 0.036 176.527 176.519 -0.047 0.000 1.164 148 W CA -0.371 56.969 57.345 -0.009 0.000 1.204 148 W CB 1.111 30.582 29.460 0.020 0.000 1.213 148 W HN 0.205 nan 8.180 nan 0.000 0.539 149 K N 2.346 122.857 120.400 0.183 0.000 2.378 149 K HA 0.649 4.895 4.320 -0.125 0.000 0.252 149 K C -1.381 175.179 176.600 -0.068 0.000 0.931 149 K CA -1.020 55.282 56.287 0.024 0.000 0.794 149 K CB 2.518 34.997 32.500 -0.036 0.000 1.181 149 K HN 0.140 nan 8.250 nan 0.000 0.425 150 V N 2.851 122.640 119.914 -0.208 0.000 2.483 150 V HA 0.109 4.154 4.120 -0.125 0.000 0.297 150 V C -0.537 175.295 176.094 -0.436 0.000 1.027 150 V CA -0.729 61.278 62.300 -0.488 0.000 0.855 150 V CB 1.521 32.969 31.823 -0.625 0.000 0.995 150 V HN 0.864 nan 8.190 nan 0.000 0.424 151 D N 4.309 124.463 120.400 -0.410 0.000 2.701 151 D HA -0.210 4.355 4.640 -0.125 0.000 0.235 151 D C 0.868 177.074 176.300 -0.158 0.000 1.155 151 D CA 1.246 55.110 54.000 -0.226 0.000 0.649 151 D CB -0.837 39.876 40.800 -0.145 0.000 1.050 151 D HN 0.878 nan 8.370 nan 0.000 0.425 152 N N -3.009 115.600 118.700 -0.152 0.000 2.741 152 N HA -0.234 4.431 4.740 -0.125 0.000 0.251 152 N C -0.035 175.423 175.510 -0.085 0.000 1.112 152 N CA 1.318 54.308 53.050 -0.101 0.000 0.750 152 N CB -1.174 37.267 38.487 -0.076 0.000 1.119 152 N HN 0.557 nan 8.380 nan 0.000 0.561 153 A N 0.601 123.358 122.820 -0.106 0.000 2.303 153 A HA 0.607 4.852 4.320 -0.125 0.000 0.320 153 A C 0.283 177.831 177.584 -0.059 0.000 1.192 153 A CA -0.612 51.378 52.037 -0.079 0.000 0.821 153 A CB 1.182 20.128 19.000 -0.089 0.000 1.188 153 A HN 0.242 nan 8.150 nan 0.000 0.492 154 L N 2.227 123.432 121.223 -0.029 0.000 2.499 154 L HA 0.148 4.414 4.340 -0.125 0.000 0.273 154 L C 0.112 176.990 176.870 0.013 0.000 1.195 154 L CA 0.863 55.704 54.840 0.001 0.000 0.882 154 L CB 0.289 42.349 42.059 0.002 0.000 1.133 154 L HN 0.679 nan 8.230 nan 0.000 0.483 155 Q N 3.327 123.161 119.800 0.056 0.000 2.222 155 Q HA 0.584 4.850 4.340 -0.125 0.000 0.252 155 Q C -0.630 175.411 176.000 0.069 0.000 0.926 155 Q CA -0.304 55.532 55.803 0.055 0.000 0.899 155 Q CB 1.736 30.525 28.738 0.085 0.000 1.250 155 Q HN 0.795 nan 8.270 nan 0.000 0.441 156 S N -1.759 113.967 115.700 0.044 0.000 2.546 156 S HA 0.682 5.077 4.470 -0.125 0.000 0.272 156 S C 0.474 175.095 174.600 0.034 0.000 1.140 156 S CA -0.044 58.184 58.200 0.046 0.000 0.920 156 S CB 1.784 65.004 63.200 0.034 0.000 1.083 156 S HN 0.919 nan 8.310 nan 0.000 0.476 157 G N 2.584 111.407 108.800 0.038 0.000 2.199 157 G HA2 -0.291 3.594 3.960 -0.125 0.000 0.254 157 G HA3 -0.291 3.594 3.960 -0.125 0.000 0.254 157 G C 0.184 175.094 174.900 0.017 0.000 0.982 157 G CA 0.389 45.505 45.100 0.027 0.000 0.632 157 G HN 1.445 nan 8.290 nan 0.000 0.529 158 N N 0.213 118.917 118.700 0.008 0.000 2.282 158 N HA 0.400 5.065 4.740 -0.125 0.000 0.240 158 N C 0.171 175.646 175.510 -0.057 0.000 1.182 158 N CA 0.594 53.630 53.050 -0.023 0.000 0.874 158 N CB 0.333 38.800 38.487 -0.033 0.000 1.126 158 N HN 0.931 nan 8.380 nan 0.000 0.516 159 S N -1.085 114.611 115.700 -0.007 0.000 2.569 159 S HA 0.622 5.017 4.470 -0.125 0.000 0.280 159 S C -0.957 173.685 174.600 0.071 0.000 1.111 159 S CA -0.779 57.428 58.200 0.011 0.000 0.887 159 S CB 2.379 65.637 63.200 0.096 0.000 1.095 159 S HN 0.137 nan 8.310 nan 0.000 0.476 160 Q N 0.557 120.410 119.800 0.089 0.000 2.397 160 Q HA 0.551 4.816 4.340 -0.125 0.000 0.275 160 Q C -1.249 174.830 176.000 0.132 0.000 1.090 160 Q CA -0.741 55.118 55.803 0.093 0.000 0.809 160 Q CB 2.656 31.431 28.738 0.061 0.000 1.362 160 Q HN 0.895 nan 8.270 nan 0.000 0.431 161 E N -0.183 120.089 120.200 0.121 0.000 2.416 161 E HA 0.774 5.049 4.350 -0.125 0.000 0.273 161 E C -1.227 175.437 176.600 0.108 0.000 0.935 161 E CA -0.880 55.600 56.400 0.133 0.000 0.784 161 E CB 2.117 31.902 29.700 0.143 0.000 1.301 161 E HN 0.526 nan 8.360 nan 0.000 0.454 162 S N 0.046 115.815 115.700 0.116 0.000 2.607 162 S HA 0.682 5.077 4.470 -0.125 0.000 0.273 162 S C -1.195 173.480 174.600 0.125 0.000 1.148 162 S CA -0.748 57.514 58.200 0.104 0.000 0.833 162 S CB 1.666 64.917 63.200 0.085 0.000 1.130 162 S HN 0.429 nan 8.310 nan 0.000 0.470 163 V N 1.995 121.979 119.914 0.118 0.000 2.709 163 V HA 0.654 4.699 4.120 -0.125 0.000 0.308 163 V C 0.502 176.673 176.094 0.128 0.000 1.062 163 V CA -0.469 61.916 62.300 0.143 0.000 0.901 163 V CB 1.947 33.850 31.823 0.134 0.000 1.003 163 V HN 1.195 nan 8.190 nan 0.000 0.425 164 T N 0.748 115.379 114.554 0.129 0.000 2.828 164 T HA 0.403 4.678 4.350 -0.125 0.000 0.290 164 T C 0.024 174.801 174.700 0.128 0.000 1.019 164 T CA -0.646 61.511 62.100 0.094 0.000 1.031 164 T CB 0.917 69.813 68.868 0.047 0.000 1.001 164 T HN 0.577 nan 8.240 nan 0.000 0.531 165 E N 1.005 121.246 120.200 0.070 0.000 2.391 165 E HA 0.105 4.380 4.350 -0.125 0.000 0.255 165 E C 0.365 176.903 176.600 -0.103 0.000 1.187 165 E CA -0.233 56.195 56.400 0.048 0.000 0.941 165 E CB 0.368 30.084 29.700 0.028 0.000 1.010 165 E HN 0.645 nan 8.360 nan 0.000 0.458 166 Q N 0.929 120.589 119.800 -0.234 0.000 2.315 166 Q HA -0.040 4.225 4.340 -0.125 0.000 0.289 166 Q C -0.345 175.496 176.000 -0.265 0.000 1.044 166 Q CA 0.358 55.892 55.803 -0.449 0.000 0.920 166 Q CB 0.284 28.742 28.738 -0.466 0.000 1.214 166 Q HN 0.324 nan 8.270 nan 0.000 0.392 167 D N 0.344 120.586 120.400 -0.263 0.000 2.455 167 D HA -0.052 4.513 4.640 -0.125 0.000 0.241 167 D C 0.791 177.003 176.300 -0.147 0.000 1.138 167 D CA 0.344 54.246 54.000 -0.164 0.000 0.877 167 D CB 0.834 41.549 40.800 -0.142 0.000 1.187 167 D HN 0.503 nan 8.370 nan 0.000 0.451 168 S N 2.787 118.426 115.700 -0.101 0.000 2.481 168 S HA -0.102 4.293 4.470 -0.125 0.000 0.231 168 S C 1.307 175.857 174.600 -0.084 0.000 0.996 168 S CA 0.653 58.802 58.200 -0.086 0.000 0.942 168 S CB -0.010 63.158 63.200 -0.054 0.000 0.768 168 S HN 0.508 nan 8.310 nan 0.000 0.520 169 K N 1.031 121.382 120.400 -0.082 0.000 2.240 169 K HA 0.070 4.315 4.320 -0.125 0.000 0.202 169 K C 0.984 177.531 176.600 -0.088 0.000 1.053 169 K CA 1.120 57.365 56.287 -0.071 0.000 0.973 169 K CB 0.012 32.482 32.500 -0.051 0.000 0.924 169 K HN 0.533 nan 8.250 nan 0.000 0.477 170 D N -1.062 119.276 120.400 -0.104 0.000 2.469 170 D HA 0.076 4.641 4.640 -0.125 0.000 0.213 170 D C -0.132 176.066 176.300 -0.171 0.000 1.135 170 D CA -0.063 53.868 54.000 -0.115 0.000 0.834 170 D CB 0.632 41.384 40.800 -0.079 0.000 1.009 170 D HN -0.113 nan 8.370 nan 0.000 0.507 171 S N -0.770 114.803 115.700 -0.212 0.000 3.358 171 S HA -0.202 4.193 4.470 -0.125 0.000 0.309 171 S C 0.663 175.065 174.600 -0.329 0.000 1.247 171 S CA 1.156 59.178 58.200 -0.296 0.000 0.961 171 S CB -2.635 60.368 63.200 -0.328 0.000 1.074 171 S HN 0.852 nan 8.310 nan 0.000 0.625 172 T N -1.201 113.192 114.554 -0.270 0.000 2.824 172 T HA 0.689 4.964 4.350 -0.125 0.000 0.277 172 T C -0.097 174.293 174.700 -0.516 0.000 0.975 172 T CA -0.560 61.388 62.100 -0.253 0.000 0.966 172 T CB 0.751 69.551 68.868 -0.114 0.000 1.054 172 T HN 0.185 nan 8.240 nan 0.000 0.533 173 Y N -0.598 119.458 120.300 -0.406 0.000 2.496 173 Y HA 0.633 5.107 4.550 -0.127 0.000 0.331 173 Y C 0.698 176.185 175.900 -0.689 0.000 1.140 173 Y CA -0.783 56.971 58.100 -0.576 0.000 1.166 173 Y CB 2.286 40.240 38.460 -0.843 0.000 1.249 173 Y HN 0.733 nan 8.280 nan 0.000 0.479 174 S N 1.709 117.323 115.700 -0.144 0.000 2.599 174 S HA 0.723 5.118 4.470 -0.125 0.000 0.287 174 S C -1.729 173.035 174.600 0.274 0.000 1.105 174 S CA -0.806 57.459 58.200 0.108 0.000 0.899 174 S CB 1.912 65.180 63.200 0.113 0.000 1.100 174 S HN 0.569 nan 8.310 nan 0.000 0.482 175 L N 1.419 122.894 121.223 0.420 0.000 2.455 175 L HA 0.781 5.046 4.340 -0.125 0.000 0.264 175 L C -0.997 176.018 176.870 0.242 0.000 0.968 175 L CA -0.124 54.913 54.840 0.329 0.000 0.827 175 L CB 2.098 44.389 42.059 0.386 0.000 1.317 175 L HN 0.668 nan 8.230 nan 0.000 0.407 176 S N 2.308 118.129 115.700 0.202 0.000 2.502 176 S HA 0.696 5.091 4.470 -0.125 0.000 0.304 176 S C -1.129 173.598 174.600 0.211 0.000 1.097 176 S CA -0.374 57.950 58.200 0.207 0.000 1.045 176 S CB 1.659 64.966 63.200 0.178 0.000 1.019 176 S HN 0.674 nan 8.310 nan 0.000 0.481 177 S N 2.984 118.848 115.700 0.273 0.000 2.532 177 S HA 0.709 5.104 4.470 -0.125 0.000 0.299 177 S C -1.041 173.839 174.600 0.467 0.000 1.105 177 S CA -0.392 58.022 58.200 0.355 0.000 1.018 177 S CB 1.355 64.790 63.200 0.391 0.000 1.021 177 S HN 0.714 nan 8.310 nan 0.000 0.483 178 T N 4.920 119.655 114.554 0.302 0.000 2.786 178 T HA 0.455 4.731 4.350 -0.125 0.000 0.283 178 T C -0.869 173.777 174.700 -0.090 0.000 0.992 178 T CA -0.402 61.780 62.100 0.136 0.000 0.954 178 T CB 1.024 69.933 68.868 0.068 0.000 0.934 178 T HN 0.559 nan 8.240 nan 0.000 0.440 179 L N 3.956 124.897 121.223 -0.471 0.000 2.275 179 L HA 0.639 4.904 4.340 -0.125 0.000 0.288 179 L C -0.333 176.326 176.870 -0.351 0.000 1.046 179 L CA 0.264 54.683 54.840 -0.703 0.000 0.805 179 L CB 1.115 42.256 42.059 -1.529 0.000 1.193 179 L HN 0.571 nan 8.230 nan 0.000 0.426 180 T N 6.608 121.037 114.554 -0.209 0.000 2.786 180 T HA 0.637 4.912 4.350 -0.125 0.000 0.283 180 T C -0.385 174.276 174.700 -0.065 0.000 0.992 180 T CA -0.351 61.678 62.100 -0.119 0.000 0.954 180 T CB 0.801 69.624 68.868 -0.076 0.000 0.934 180 T HN 0.465 nan 8.240 nan 0.000 0.440 181 L N 1.901 123.105 121.223 -0.032 0.000 2.309 181 L HA 0.634 4.899 4.340 -0.125 0.000 0.261 181 L C 0.728 177.620 176.870 0.036 0.000 1.021 181 L CA -1.258 53.608 54.840 0.043 0.000 0.823 181 L CB 2.179 44.331 42.059 0.155 0.000 1.366 181 L HN 0.700 nan 8.230 nan 0.000 0.423 182 S N -0.349 115.387 115.700 0.060 0.000 2.584 182 S HA 0.075 4.470 4.470 -0.125 0.000 0.270 182 S C 0.842 175.495 174.600 0.087 0.000 1.346 182 S CA -0.357 57.873 58.200 0.050 0.000 1.018 182 S CB 1.218 64.446 63.200 0.047 0.000 0.899 182 S HN 0.770 nan 8.310 nan 0.000 0.542 183 K N 1.267 121.705 120.400 0.063 0.000 2.063 183 K HA -0.174 4.071 4.320 -0.125 0.000 0.208 183 K C 2.222 178.905 176.600 0.138 0.000 1.048 183 K CA 1.467 57.816 56.287 0.103 0.000 0.928 183 K CB -0.923 31.611 32.500 0.058 0.000 0.713 183 K HN 0.793 nan 8.250 nan 0.000 0.442 184 A N 1.503 124.373 122.820 0.082 0.000 1.908 184 A HA -0.203 4.042 4.320 -0.125 0.000 0.218 184 A C 1.732 179.346 177.584 0.050 0.000 1.181 184 A CA 2.073 54.143 52.037 0.055 0.000 0.627 184 A CB -0.595 18.423 19.000 0.030 0.000 0.818 184 A HN 0.417 nan 8.150 nan 0.000 0.445 185 D N -1.848 118.604 120.400 0.085 0.000 2.117 185 D HA -0.131 4.434 4.640 -0.125 0.000 0.198 185 D C 1.687 178.092 176.300 0.176 0.000 0.982 185 D CA 1.424 55.481 54.000 0.095 0.000 0.828 185 D CB -0.479 40.417 40.800 0.159 0.000 0.967 185 D HN 0.574 nan 8.370 nan 0.000 0.464 186 Y N 1.980 122.365 120.300 0.142 0.000 2.165 186 Y HA -0.190 4.338 4.550 -0.037 0.000 0.286 186 Y C 1.837 177.852 175.900 0.191 0.000 1.155 186 Y CA 1.670 59.904 58.100 0.224 0.000 1.164 186 Y CB -0.084 38.420 38.460 0.073 0.000 0.978 186 Y HN -0.004 nan 8.280 nan 0.000 0.513 187 E N 0.112 120.339 120.200 0.044 0.000 2.418 187 E HA -0.140 4.135 4.350 -0.125 0.000 0.197 187 E C 1.824 178.352 176.600 -0.119 0.000 1.026 187 E CA 0.899 57.261 56.400 -0.063 0.000 0.862 187 E CB -0.065 29.652 29.700 0.030 0.000 0.799 187 E HN 0.661 nan 8.360 nan 0.000 0.518 188 K N 0.240 120.514 120.400 -0.209 0.000 2.361 188 K HA 0.013 4.258 4.320 -0.125 0.000 0.196 188 K C 0.648 177.016 176.600 -0.386 0.000 1.039 188 K CA 0.467 56.562 56.287 -0.319 0.000 1.001 188 K CB 0.172 32.451 32.500 -0.369 0.000 0.795 188 K HN 0.064 nan 8.250 nan 0.000 0.495 189 H N 0.706 119.748 119.070 -0.046 0.000 2.559 189 H HA 0.232 4.710 4.556 -0.130 0.000 0.343 189 H C 0.240 175.518 175.328 -0.083 0.000 1.209 189 H CA -0.559 55.427 56.048 -0.104 0.000 1.287 189 H CB 2.213 31.838 29.762 -0.229 0.000 1.650 189 H HN -0.032 nan 8.280 nan 0.000 0.567 190 K N 0.419 120.826 120.400 0.012 0.000 2.309 190 K HA 0.161 4.406 4.320 -0.125 0.000 0.210 190 K C -0.256 176.324 176.600 -0.034 0.000 1.114 190 K CA 0.282 56.574 56.287 0.007 0.000 0.912 190 K CB 0.644 33.139 32.500 -0.009 0.000 1.198 190 K HN 0.218 nan 8.250 nan 0.000 0.471 191 V N 2.765 122.557 119.914 -0.204 0.000 2.407 191 V HA 0.279 4.324 4.120 -0.125 0.000 0.278 191 V C -1.175 174.606 176.094 -0.521 0.000 1.037 191 V CA -0.583 61.572 62.300 -0.242 0.000 0.900 191 V CB 0.650 32.370 31.823 -0.173 0.000 0.983 191 V HN 0.144 nan 8.190 nan 0.000 0.459 192 Y N 2.844 122.895 120.300 -0.416 0.000 2.328 192 Y HA 0.757 5.256 4.550 -0.086 0.000 0.336 192 Y C 0.282 176.035 175.900 -0.244 0.000 0.960 192 Y CA -0.449 57.418 58.100 -0.387 0.000 1.134 192 Y CB 2.120 40.134 38.460 -0.744 0.000 1.166 192 Y HN 0.755 nan 8.280 nan 0.000 0.464 193 A N 2.018 124.888 122.820 0.083 0.000 2.486 193 A HA 0.754 4.999 4.320 -0.125 0.000 0.300 193 A C -1.138 176.431 177.584 -0.024 0.000 1.048 193 A CA -0.783 51.270 52.037 0.026 0.000 0.696 193 A CB 0.538 19.508 19.000 -0.051 0.000 1.278 193 A HN 0.959 nan 8.150 nan 0.000 0.405 194 c N 0.893 119.349 118.600 -0.240 0.000 2.369 194 c HA 0.853 5.348 4.570 -0.125 0.000 0.322 194 c C -0.408 173.471 174.090 -0.352 0.000 1.258 194 c CA -0.591 55.393 56.329 -0.574 0.000 1.487 194 c CB 0.406 42.247 42.510 -1.116 0.000 2.165 194 c HN 0.990 nan 8.230 nan 0.000 0.483 195 E N 2.621 122.631 120.200 -0.317 0.000 2.158 195 E HA 0.656 4.931 4.350 -0.125 0.000 0.271 195 E C -1.291 175.179 176.600 -0.217 0.000 0.911 195 E CA -0.478 55.795 56.400 -0.212 0.000 0.767 195 E CB 1.691 31.302 29.700 -0.147 0.000 1.120 195 E HN 0.734 nan 8.360 nan 0.000 0.405 196 V N 3.973 123.773 119.914 -0.189 0.000 2.448 196 V HA 0.369 4.414 4.120 -0.125 0.000 0.295 196 V C -0.284 175.731 176.094 -0.131 0.000 1.025 196 V CA -0.628 61.561 62.300 -0.185 0.000 0.859 196 V CB 1.905 33.599 31.823 -0.215 0.000 0.988 196 V HN 0.749 nan 8.190 nan 0.000 0.431 197 T N 4.754 119.241 114.554 -0.112 0.000 2.797 197 T HA 0.593 4.868 4.350 -0.125 0.000 0.279 197 T C -0.826 173.855 174.700 -0.032 0.000 0.991 197 T CA -0.346 61.711 62.100 -0.071 0.000 0.979 197 T CB 0.690 69.515 68.868 -0.072 0.000 0.943 197 T HN 0.795 nan 8.240 nan 0.000 0.444 198 H N 1.613 120.606 119.070 -0.128 0.000 3.094 198 H HA 0.176 4.658 4.556 -0.124 0.000 0.346 198 H C 0.493 175.783 175.328 -0.064 0.000 1.238 198 H CA -0.438 55.536 56.048 -0.123 0.000 1.209 198 H CB 1.959 31.613 29.762 -0.180 0.000 1.911 198 H HN 0.696 nan 8.280 nan 0.000 0.540 199 Q N 2.428 121.861 119.800 -0.611 0.000 2.197 199 Q HA -0.101 4.164 4.340 -0.125 0.000 0.207 199 Q C 1.372 177.330 176.000 -0.071 0.000 0.984 199 Q CA 2.099 57.717 55.803 -0.307 0.000 0.869 199 Q CB -0.235 28.300 28.738 -0.338 0.000 0.906 199 Q HN 0.817 nan 8.270 nan 0.000 0.426 200 G N 0.115 109.006 108.800 0.152 0.000 2.744 200 G HA2 0.060 3.946 3.960 -0.125 0.000 0.211 200 G HA3 0.060 3.946 3.960 -0.125 0.000 0.211 200 G C 0.312 175.296 174.900 0.140 0.000 1.143 200 G CA -0.093 45.148 45.100 0.236 0.000 0.788 200 G HN 0.187 nan 8.290 nan 0.000 0.534 201 L N 1.332 122.622 121.223 0.111 0.000 2.282 201 L HA 0.235 4.500 4.340 -0.125 0.000 0.288 201 L C 1.710 178.585 176.870 0.010 0.000 1.033 201 L CA -0.530 54.335 54.840 0.041 0.000 0.807 201 L CB 1.992 44.063 42.059 0.019 0.000 1.209 201 L HN 0.159 nan 8.230 nan 0.000 0.423 202 S N 0.543 116.243 115.700 0.001 0.000 2.402 202 S HA -0.037 4.359 4.470 -0.125 0.000 0.229 202 S C 0.724 175.314 174.600 -0.017 0.000 1.021 202 S CA 0.531 58.727 58.200 -0.007 0.000 0.974 202 S CB -0.144 63.052 63.200 -0.006 0.000 0.800 202 S HN 0.720 nan 8.310 nan 0.000 0.484 203 S N 0.128 115.815 115.700 -0.022 0.000 2.607 203 S HA 0.704 5.099 4.470 -0.125 0.000 0.273 203 S C -3.497 171.080 174.600 -0.040 0.000 1.148 203 S CA -1.732 56.450 58.200 -0.030 0.000 0.833 203 S CB 0.836 64.018 63.200 -0.030 0.000 1.130 203 S HN 0.017 nan 8.310 nan 0.000 0.470 204 P HA 0.268 nan 4.420 nan 0.000 0.266 204 P C -1.052 176.204 177.300 -0.073 0.000 1.195 204 P CA -0.294 62.768 63.100 -0.064 0.000 0.768 204 P CB 0.357 32.016 31.700 -0.068 0.000 0.838 205 V N 3.768 123.627 119.914 -0.092 0.000 2.427 205 V HA 0.327 4.372 4.120 -0.125 0.000 0.286 205 V C 0.262 176.281 176.094 -0.124 0.000 1.034 205 V CA -0.029 62.208 62.300 -0.104 0.000 0.893 205 V CB 1.674 33.426 31.823 -0.119 0.000 0.982 205 V HN 0.523 nan 8.190 nan 0.000 0.452 206 T N 5.614 120.101 114.554 -0.111 0.000 2.792 206 T HA 0.497 4.772 4.350 -0.125 0.000 0.280 206 T C -0.484 174.152 174.700 -0.106 0.000 0.990 206 T CA -0.824 61.207 62.100 -0.115 0.000 0.960 206 T CB 1.152 69.965 68.868 -0.091 0.000 0.939 206 T HN 0.386 nan 8.240 nan 0.000 0.439 207 K N 2.341 122.672 120.400 -0.115 0.000 2.221 207 K HA 0.798 5.043 4.320 -0.125 0.000 0.258 207 K C -0.628 175.965 176.600 -0.010 0.000 0.944 207 K CA -0.693 55.551 56.287 -0.073 0.000 0.823 207 K CB 2.116 34.552 32.500 -0.106 0.000 1.113 207 K HN 0.636 nan 8.250 nan 0.000 0.431 208 S N 1.445 117.176 115.700 0.051 0.000 2.638 208 S HA 0.766 5.161 4.470 -0.125 0.000 0.274 208 S C -1.090 173.640 174.600 0.217 0.000 1.157 208 S CA -0.950 57.297 58.200 0.078 0.000 0.826 208 S CB 1.160 64.359 63.200 -0.003 0.000 1.139 208 S HN 0.530 nan 8.310 nan 0.000 0.474 209 F N -0.878 119.160 119.950 0.146 0.000 2.645 209 F HA 0.745 5.205 4.527 -0.112 0.000 0.310 209 F C -1.352 174.554 175.800 0.177 0.000 1.102 209 F CA -0.999 57.084 58.000 0.140 0.000 0.952 209 F CB 1.004 40.089 39.000 0.142 0.000 1.326 209 F HN 0.319 nan 8.300 nan 0.000 0.456 210 N N 1.706 120.589 118.700 0.305 0.000 2.408 210 N HA 0.300 4.965 4.740 -0.125 0.000 0.280 210 N C -0.963 174.760 175.510 0.355 0.000 1.002 210 N CA -0.692 52.484 53.050 0.210 0.000 0.907 210 N CB 2.070 40.632 38.487 0.125 0.000 1.161 210 N HN 0.717 nan 8.380 nan 0.000 0.488 211 R N 0.736 121.424 120.500 0.313 0.000 2.538 211 R HA 0.210 4.475 4.340 -0.125 0.000 0.282 211 R C 0.933 177.329 176.300 0.159 0.000 1.009 211 R CA 1.306 57.563 56.100 0.262 0.000 1.063 211 R CB -0.076 30.263 30.300 0.065 0.000 0.945 211 R HN 0.848 nan 8.270 nan 0.000 0.414 212 G N 3.296 112.183 108.800 0.145 0.000 2.217 212 G HA2 -0.272 3.613 3.960 -0.125 0.000 0.246 212 G HA3 -0.272 3.613 3.960 -0.125 0.000 0.246 212 G C 0.097 175.054 174.900 0.095 0.000 0.990 212 G CA 0.405 45.563 45.100 0.097 0.000 0.627 212 G HN 0.698 nan 8.290 nan 0.000 0.522 213 E N -0.430 119.847 120.200 0.128 0.000 3.428 213 E HA 0.439 4.714 4.350 -0.125 0.000 0.191 213 E C 0.147 176.825 176.600 0.131 0.000 0.980 213 E CA 0.001 56.468 56.400 0.111 0.000 1.305 213 E CB 0.729 30.492 29.700 0.105 0.000 1.105 213 E HN 0.454 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.373 119.300 0.121 0.000 2.653 214 C HA 0.000 4.385 4.460 -0.125 0.000 0.325 214 C CA 0.000 59.066 59.018 0.081 0.000 1.963 214 C CB 0.000 27.765 27.740 0.042 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568