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 1l7i_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcKASQDVS IGVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASYRYTGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ YYIYPYTFGQ 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 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 1 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 2 I N 1.564 122.107 120.570 -0.045 0.000 2.416 2 I HA 0.069 4.270 4.170 0.051 0.000 0.288 2 I C 0.298 176.388 176.117 -0.046 0.000 1.051 2 I CA -0.220 61.056 61.300 -0.040 0.000 1.375 2 I CB 0.483 38.452 38.000 -0.051 0.000 1.407 2 I HN -0.057 nan 8.210 nan 0.000 0.516 3 Q N 6.870 126.655 119.800 -0.025 0.000 2.230 3 Q HA 0.522 4.893 4.340 0.051 0.000 0.253 3 Q C -0.697 175.293 176.000 -0.016 0.000 0.919 3 Q CA -0.608 55.185 55.803 -0.016 0.000 0.908 3 Q CB 2.506 31.245 28.738 0.001 0.000 1.245 3 Q HN 0.471 nan 8.270 nan 0.000 0.437 4 M N 2.161 121.750 119.600 -0.018 0.000 2.078 4 M HA 0.323 4.834 4.480 0.051 0.000 0.320 4 M C -0.672 175.640 176.300 0.019 0.000 0.969 4 M CA -0.383 54.903 55.300 -0.024 0.000 0.929 4 M CB 1.219 33.768 32.600 -0.084 0.000 1.504 4 M HN 0.304 nan 8.290 nan 0.000 0.419 5 T N 3.817 118.396 114.554 0.041 0.000 2.770 5 T HA 0.502 4.883 4.350 0.051 0.000 0.283 5 T C 0.121 174.873 174.700 0.086 0.000 0.988 5 T CA -0.573 61.563 62.100 0.061 0.000 0.957 5 T CB 1.389 70.291 68.868 0.057 0.000 0.930 5 T HN 0.497 nan 8.240 nan 0.000 0.443 6 Q N 1.486 121.345 119.800 0.099 0.000 2.205 6 Q HA 0.732 5.103 4.340 0.051 0.000 0.249 6 Q C -0.363 175.708 176.000 0.118 0.000 0.948 6 Q CA -0.823 55.062 55.803 0.137 0.000 0.895 6 Q CB 1.809 30.643 28.738 0.160 0.000 1.249 6 Q HN 0.589 nan 8.270 nan 0.000 0.458 7 S N 1.128 116.908 115.700 0.133 0.000 2.543 7 S HA 0.554 5.055 4.470 0.051 0.000 0.271 7 S C -2.720 171.939 174.600 0.098 0.000 1.148 7 S CA -1.314 56.945 58.200 0.099 0.000 0.914 7 S CB 1.550 64.800 63.200 0.083 0.000 1.096 7 S HN 0.384 nan 8.310 nan 0.000 0.471 8 P HA 0.364 nan 4.420 nan 0.000 0.279 8 P C 0.231 177.572 177.300 0.069 0.000 1.276 8 P CA -0.430 62.709 63.100 0.064 0.000 0.801 8 P CB 0.790 32.522 31.700 0.053 0.000 1.127 9 S N -0.986 114.749 115.700 0.059 0.000 2.428 9 S HA 0.015 4.516 4.470 0.051 0.000 0.230 9 S C 0.984 175.616 174.600 0.053 0.000 1.014 9 S CA 0.902 59.134 58.200 0.054 0.000 0.957 9 S CB -0.368 62.861 63.200 0.048 0.000 0.784 9 S HN 0.773 nan 8.310 nan 0.000 0.499 10 S N 0.219 115.955 115.700 0.060 0.000 2.547 10 S HA 0.712 5.212 4.470 0.051 0.000 0.270 10 S C -1.414 173.231 174.600 0.076 0.000 1.150 10 S CA -1.204 57.039 58.200 0.072 0.000 0.850 10 S CB 1.708 64.953 63.200 0.075 0.000 1.118 10 S HN 0.294 nan 8.310 nan 0.000 0.461 11 L N -1.743 119.535 121.223 0.092 0.000 2.622 11 L HA 0.982 5.352 4.340 0.051 0.000 0.258 11 L C -1.042 175.899 176.870 0.119 0.000 0.996 11 L CA -0.661 54.231 54.840 0.087 0.000 0.858 11 L CB 1.662 43.757 42.059 0.060 0.000 1.449 11 L HN 0.624 nan 8.230 nan 0.000 0.411 12 S N 0.535 116.305 115.700 0.117 0.000 2.561 12 S HA 0.972 5.473 4.470 0.051 0.000 0.303 12 S C -0.568 174.095 174.600 0.105 0.000 1.110 12 S CA -0.128 58.162 58.200 0.150 0.000 1.034 12 S CB 1.591 64.906 63.200 0.191 0.000 1.010 12 S HN 1.111 nan 8.310 nan 0.000 0.482 13 A N 2.188 125.062 122.820 0.090 0.000 2.498 13 A HA 0.853 5.204 4.320 0.051 0.000 0.298 13 A C -0.261 177.340 177.584 0.030 0.000 1.075 13 A CA -0.720 51.345 52.037 0.047 0.000 0.714 13 A CB 1.347 20.358 19.000 0.020 0.000 1.299 13 A HN 0.610 nan 8.150 nan 0.000 0.407 14 S N -0.177 115.527 115.700 0.007 0.000 2.617 14 S HA 0.408 4.909 4.470 0.051 0.000 0.269 14 S C 0.316 174.902 174.600 -0.024 0.000 1.292 14 S CA -0.527 57.664 58.200 -0.016 0.000 1.010 14 S CB 1.179 64.368 63.200 -0.017 0.000 0.944 14 S HN 0.656 nan 8.310 nan 0.000 0.536 15 V N 2.374 122.267 119.914 -0.036 0.000 2.599 15 V HA 0.362 4.513 4.120 0.051 0.000 0.300 15 V C 1.473 177.544 176.094 -0.038 0.000 1.034 15 V CA 1.645 63.924 62.300 -0.036 0.000 1.115 15 V CB -0.059 31.740 31.823 -0.040 0.000 0.934 15 V HN 1.273 nan 8.190 nan 0.000 0.485 16 G N 3.940 112.714 108.800 -0.045 0.000 2.234 16 G HA2 -0.183 3.808 3.960 0.051 0.000 0.235 16 G HA3 -0.183 3.808 3.960 0.051 0.000 0.235 16 G C -0.042 174.828 174.900 -0.050 0.000 0.997 16 G CA 0.025 45.097 45.100 -0.048 0.000 0.623 16 G HN 0.662 nan 8.290 nan 0.000 0.514 17 D N 0.300 120.672 120.400 -0.046 0.000 2.339 17 D HA 0.475 5.146 4.640 0.051 0.000 0.245 17 D C 0.815 177.076 176.300 -0.065 0.000 1.115 17 D CA -0.240 53.733 54.000 -0.045 0.000 0.917 17 D CB 0.761 41.543 40.800 -0.031 0.000 1.192 17 D HN 0.472 nan 8.370 nan 0.000 0.428 18 R N 1.207 121.668 120.500 -0.064 0.000 2.265 18 R HA 0.410 4.780 4.340 0.051 0.000 0.314 18 R C -1.306 174.946 176.300 -0.081 0.000 1.053 18 R CA -0.450 55.600 56.100 -0.082 0.000 0.931 18 R CB 0.438 30.694 30.300 -0.072 0.000 1.024 18 R HN 0.142 nan 8.270 nan 0.000 0.457 19 V N 3.929 123.777 119.914 -0.109 0.000 2.513 19 V HA 0.396 4.546 4.120 0.051 0.000 0.299 19 V C -0.355 175.661 176.094 -0.130 0.000 1.035 19 V CA -0.596 61.640 62.300 -0.108 0.000 0.889 19 V CB 2.133 33.882 31.823 -0.124 0.000 0.988 19 V HN 0.865 nan 8.190 nan 0.000 0.440 20 T N 5.963 120.456 114.554 -0.101 0.000 2.841 20 T HA 0.674 5.055 4.350 0.051 0.000 0.285 20 T C -0.508 174.143 174.700 -0.082 0.000 0.991 20 T CA -0.186 61.851 62.100 -0.105 0.000 0.966 20 T CB 1.076 69.904 68.868 -0.066 0.000 0.962 20 T HN 0.382 nan 8.240 nan 0.000 0.438 21 I N 3.199 123.698 120.570 -0.117 0.000 2.474 21 I HA 0.484 4.685 4.170 0.051 0.000 0.294 21 I C 0.606 176.770 176.117 0.078 0.000 1.005 21 I CA -0.856 60.426 61.300 -0.029 0.000 1.113 21 I CB 2.249 40.208 38.000 -0.068 0.000 1.289 21 I HN 0.653 nan 8.210 nan 0.000 0.436 22 T N 1.617 116.283 114.554 0.187 0.000 2.940 22 T HA 0.596 4.977 4.350 0.051 0.000 0.288 22 T C -0.751 174.174 174.700 0.375 0.000 1.033 22 T CA -0.774 61.488 62.100 0.269 0.000 1.033 22 T CB 1.911 70.874 68.868 0.158 0.000 1.079 22 T HN 0.716 nan 8.240 nan 0.000 0.496 23 c N 2.557 121.395 118.600 0.397 0.000 2.516 23 c HA 0.779 5.380 4.570 0.051 0.000 0.338 23 c C -1.016 173.236 174.090 0.271 0.000 1.132 23 c CA -0.733 55.763 56.329 0.278 0.000 1.310 23 c CB 0.396 42.988 42.510 0.137 0.000 1.898 23 c HN 1.150 nan 8.230 nan 0.000 0.452 24 K N 4.352 124.858 120.400 0.176 0.000 2.265 24 K HA 0.773 5.124 4.320 0.051 0.000 0.267 24 K C -0.186 176.491 176.600 0.129 0.000 0.994 24 K CA -0.028 56.356 56.287 0.161 0.000 0.860 24 K CB 1.434 33.996 32.500 0.103 0.000 1.099 24 K HN 0.917 nan 8.250 nan 0.000 0.448 25 A N 2.790 125.714 122.820 0.173 0.000 2.331 25 A HA 0.280 4.631 4.320 0.051 0.000 0.283 25 A C 0.925 178.553 177.584 0.074 0.000 1.142 25 A CA 0.010 52.108 52.037 0.101 0.000 0.812 25 A CB 0.427 19.512 19.000 0.141 0.000 1.074 25 A HN 0.960 nan 8.150 nan 0.000 0.497 26 S N 1.082 116.805 115.700 0.038 0.000 2.469 26 S HA -0.049 4.452 4.470 0.051 0.000 0.238 26 S C 0.594 175.214 174.600 0.033 0.000 0.998 26 S CA 1.169 59.388 58.200 0.031 0.000 0.957 26 S CB -0.559 62.651 63.200 0.016 0.000 0.764 26 S HN 1.017 nan 8.310 nan 0.000 0.514 27 Q N -0.500 119.325 119.800 0.042 0.000 2.575 27 Q HA 0.387 4.758 4.340 0.051 0.000 0.290 27 Q C -1.980 174.060 176.000 0.066 0.000 0.963 27 Q CA -1.040 54.789 55.803 0.044 0.000 0.783 27 Q CB 0.377 29.134 28.738 0.030 0.000 1.467 27 Q HN -0.006 nan 8.270 nan 0.000 0.402 28 D N 0.934 121.374 120.400 0.066 0.000 2.531 28 D HA 0.068 4.739 4.640 0.051 0.000 0.239 28 D C 0.379 176.742 176.300 0.105 0.000 1.144 28 D CA 0.540 54.593 54.000 0.089 0.000 0.869 28 D CB 1.175 42.014 40.800 0.066 0.000 1.160 28 D HN 0.569 nan 8.370 nan 0.000 0.484 29 V N 1.054 121.061 119.914 0.155 0.000 3.111 29 V HA 0.234 4.385 4.120 0.051 0.000 0.343 29 V C 1.079 177.280 176.094 0.180 0.000 1.417 29 V CA 0.513 62.885 62.300 0.121 0.000 1.142 29 V CB -0.930 30.875 31.823 -0.028 0.000 1.114 29 V HN 0.746 nan 8.190 nan 0.000 0.520 30 S N 2.865 118.693 115.700 0.214 0.000 4.149 30 S HA -0.372 4.129 4.470 0.051 0.000 0.539 30 S C 0.826 175.593 174.600 0.278 0.000 1.811 30 S CA 2.501 60.833 58.200 0.220 0.000 4.174 30 S CB -1.725 61.607 63.200 0.219 0.000 0.756 30 S HN 1.808 nan 8.310 nan 0.000 0.470 31 I N -0.111 120.597 120.570 0.231 0.000 3.833 31 I HA 0.692 4.893 4.170 0.051 0.000 0.328 31 I C 1.040 177.078 176.117 -0.132 0.000 1.554 31 I CA 0.011 61.421 61.300 0.185 0.000 1.116 31 I CB 0.203 38.337 38.000 0.222 0.000 1.182 31 I HN 0.752 nan 8.210 nan 0.000 0.459 32 G N 1.495 109.984 108.800 -0.518 0.000 3.401 32 G HA2 0.495 4.486 3.960 0.051 0.000 0.251 32 G HA3 0.495 4.486 3.960 0.051 0.000 0.251 32 G C -0.296 173.606 174.900 -1.664 0.000 0.960 32 G CA -0.038 44.084 45.100 -1.631 0.000 1.900 32 G HN 0.160 nan 8.290 nan 0.000 0.645 33 V N 0.044 119.354 119.914 -1.005 0.000 2.735 33 V HA 0.836 4.986 4.120 0.051 0.000 0.310 33 V C 0.044 175.990 176.094 -0.247 0.000 1.061 33 V CA -0.752 61.073 62.300 -0.793 0.000 0.913 33 V CB 1.713 32.874 31.823 -1.103 0.000 1.005 33 V HN 0.608 nan 8.190 nan 0.000 0.428 34 A N 3.198 125.904 122.820 -0.189 0.000 2.423 34 A HA 0.946 5.297 4.320 0.051 0.000 0.304 34 A C -1.954 175.434 177.584 -0.326 0.000 1.104 34 A CA -0.584 51.397 52.037 -0.093 0.000 0.757 34 A CB 1.374 20.324 19.000 -0.083 0.000 1.313 34 A HN 0.781 nan 8.150 nan 0.000 0.423 35 W N -0.445 120.724 121.300 -0.218 0.000 2.736 35 W HA 0.693 5.389 4.660 0.061 0.000 0.335 35 W C -1.218 175.138 176.519 -0.272 0.000 1.059 35 W CA 0.078 57.379 57.345 -0.073 0.000 1.226 35 W CB 1.675 31.159 29.460 0.041 0.000 1.416 35 W HN 0.628 nan 8.180 nan 0.000 0.505 36 Y N 0.768 121.316 120.300 0.412 0.000 2.576 36 Y HA 0.413 4.992 4.550 0.049 0.000 0.346 36 Y C -0.263 175.757 175.900 0.200 0.000 1.018 36 Y CA -1.391 56.861 58.100 0.254 0.000 1.050 36 Y CB 2.313 40.911 38.460 0.231 0.000 1.280 36 Y HN 0.292 nan 8.280 nan 0.000 0.474 37 Q N 2.419 122.319 119.800 0.166 0.000 2.340 37 Q HA 0.394 4.764 4.340 0.051 0.000 0.268 37 Q C -1.655 174.275 176.000 -0.117 0.000 1.031 37 Q CA -0.867 54.820 55.803 -0.193 0.000 0.804 37 Q CB 2.072 30.643 28.738 -0.278 0.000 1.286 37 Q HN 0.809 nan 8.270 nan 0.000 0.448 38 Q N 3.958 123.640 119.800 -0.197 0.000 2.320 38 Q HA 0.362 4.733 4.340 0.051 0.000 0.268 38 Q C -1.432 174.471 176.000 -0.162 0.000 1.023 38 Q CA -0.499 55.249 55.803 -0.091 0.000 0.744 38 Q CB 1.408 30.176 28.738 0.049 0.000 1.246 38 Q HN 0.518 nan 8.270 nan 0.000 0.462 39 K N 3.645 123.980 120.400 -0.108 0.000 2.098 39 K HA 0.423 4.774 4.320 0.051 0.000 0.257 39 K C -2.460 174.129 176.600 -0.019 0.000 0.999 39 K CA -1.929 54.312 56.287 -0.077 0.000 0.924 39 K CB 0.727 33.224 32.500 -0.005 0.000 1.028 39 K HN 0.431 nan 8.250 nan 0.000 0.466 40 P HA -0.091 nan 4.420 nan 0.000 0.260 40 P C 0.362 177.695 177.300 0.054 0.000 1.172 40 P CA 1.050 64.198 63.100 0.080 0.000 0.760 40 P CB 0.276 32.090 31.700 0.191 0.000 0.773 41 G N 1.573 110.393 108.800 0.033 0.000 2.166 41 G HA2 -0.243 3.748 3.960 0.051 0.000 0.260 41 G HA3 -0.243 3.748 3.960 0.051 0.000 0.260 41 G C 0.137 175.041 174.900 0.007 0.000 0.986 41 G CA 0.169 45.281 45.100 0.019 0.000 0.683 41 G HN 0.489 nan 8.290 nan 0.000 0.527 42 K N -0.196 120.205 120.400 0.001 0.000 2.281 42 K HA 0.826 5.177 4.320 0.051 0.000 0.242 42 K C 0.376 176.962 176.600 -0.024 0.000 0.971 42 K CA -0.129 56.155 56.287 -0.006 0.000 0.834 42 K CB 1.801 34.302 32.500 0.003 0.000 1.181 42 K HN 0.583 nan 8.250 nan 0.000 0.435 43 A N 2.204 125.008 122.820 -0.028 0.000 2.322 43 A HA 0.505 4.856 4.320 0.051 0.000 0.269 43 A C -2.170 175.391 177.584 -0.040 0.000 1.094 43 A CA -1.122 50.886 52.037 -0.049 0.000 0.807 43 A CB -0.445 18.527 19.000 -0.046 0.000 1.047 43 A HN 0.352 nan 8.150 nan 0.000 0.487 44 P HA 0.195 nan 4.420 nan 0.000 0.269 44 P C -0.717 176.613 177.300 0.049 0.000 1.217 44 P CA 0.238 63.327 63.100 -0.019 0.000 0.783 44 P CB 0.383 32.008 31.700 -0.124 0.000 0.898 45 K N 1.149 121.620 120.400 0.118 0.000 2.427 45 K HA 0.428 4.779 4.320 0.051 0.000 0.252 45 K C -0.963 175.744 176.600 0.178 0.000 0.931 45 K CA -1.115 55.242 56.287 0.117 0.000 0.793 45 K CB 1.809 34.343 32.500 0.057 0.000 1.211 45 K HN 0.236 nan 8.250 nan 0.000 0.426 46 L N 4.011 125.288 121.223 0.090 0.000 2.410 46 L HA 0.132 4.503 4.340 0.051 0.000 0.273 46 L C 0.117 176.965 176.870 -0.036 0.000 1.152 46 L CA 0.554 55.319 54.840 -0.125 0.000 0.855 46 L CB 0.207 42.040 42.059 -0.376 0.000 1.129 46 L HN 0.759 nan 8.230 nan 0.000 0.463 47 L N 5.010 126.203 121.223 -0.050 0.000 2.433 47 L HA 0.325 4.696 4.340 0.051 0.000 0.200 47 L C -0.052 176.909 176.870 0.151 0.000 1.059 47 L CA 0.021 54.884 54.840 0.039 0.000 0.835 47 L CB 0.165 42.196 42.059 -0.047 0.000 1.076 47 L HN 0.444 nan 8.230 nan 0.000 0.481 48 I N -0.561 120.097 120.570 0.147 0.000 2.730 48 I HA 0.326 4.527 4.170 0.051 0.000 0.298 48 I C -1.124 175.114 176.117 0.202 0.000 1.089 48 I CA -0.659 60.762 61.300 0.202 0.000 1.041 48 I CB 1.907 40.079 38.000 0.287 0.000 1.235 48 I HN 0.021 nan 8.210 nan 0.000 0.423 49 Y N 0.594 120.974 120.300 0.132 0.000 2.609 49 Y HA 0.591 5.170 4.550 0.049 0.000 0.342 49 Y C 0.601 176.583 175.900 0.137 0.000 1.058 49 Y CA -1.589 56.547 58.100 0.060 0.000 1.055 49 Y CB 1.277 39.674 38.460 -0.104 0.000 1.292 49 Y HN 0.560 nan 8.280 nan 0.000 0.476 50 S N 0.390 116.260 115.700 0.284 0.000 3.581 50 S HA -0.121 4.380 4.470 0.051 0.000 0.354 50 S C 1.081 175.801 174.600 0.200 0.000 1.059 50 S CA 1.606 59.910 58.200 0.174 0.000 1.060 50 S CB -1.777 61.385 63.200 -0.063 0.000 0.908 50 S HN 2.216 nan 8.310 nan 0.000 0.475 51 A N -1.369 121.563 122.820 0.186 0.000 2.617 51 A HA -0.344 4.007 4.320 0.051 0.000 0.236 51 A C 1.578 179.340 177.584 0.296 0.000 0.514 51 A CA 2.366 54.576 52.037 0.288 0.000 1.126 51 A CB -1.963 17.263 19.000 0.377 0.000 1.393 51 A HN 1.410 nan 8.150 nan 0.000 0.693 52 S N -2.332 113.510 115.700 0.237 0.000 2.780 52 S HA 0.419 4.920 4.470 0.051 0.000 0.248 52 S C -0.333 174.298 174.600 0.051 0.000 1.036 52 S CA -0.224 58.058 58.200 0.136 0.000 1.061 52 S CB 0.231 63.479 63.200 0.079 0.000 1.037 52 S HN 0.521 nan 8.310 nan 0.000 0.584 53 Y N 2.938 123.098 120.300 -0.233 0.000 2.383 53 Y HA 0.409 4.988 4.550 0.049 0.000 0.344 53 Y C 0.660 176.372 175.900 -0.314 0.000 0.986 53 Y CA -1.075 56.773 58.100 -0.419 0.000 1.175 53 Y CB 0.332 38.151 38.460 -1.069 0.000 1.152 53 Y HN 0.047 nan 8.280 nan 0.000 0.511 54 R N 3.507 124.022 120.500 0.026 0.000 2.347 54 R HA 0.102 4.472 4.340 0.051 0.000 0.304 54 R C -0.794 175.649 176.300 0.239 0.000 1.072 54 R CA -0.449 55.725 56.100 0.123 0.000 0.980 54 R CB 0.263 30.623 30.300 0.101 0.000 0.986 54 R HN 0.684 nan 8.270 nan 0.000 0.448 55 Y N 3.169 123.595 120.300 0.210 0.000 2.457 55 Y HA 0.015 4.593 4.550 0.046 0.000 0.341 55 Y C -0.038 175.972 175.900 0.184 0.000 1.240 55 Y CA 0.307 58.586 58.100 0.298 0.000 1.437 55 Y CB 0.814 39.409 38.460 0.224 0.000 1.328 55 Y HN 0.640 nan 8.280 nan 0.000 0.588 56 T N 5.059 119.191 114.554 -0.703 0.000 2.822 56 T HA 0.287 4.668 4.350 0.051 0.000 0.288 56 T C 1.051 175.511 174.700 -0.399 0.000 0.991 56 T CA 1.565 63.346 62.100 -0.531 0.000 1.176 56 T CB -0.491 68.034 68.868 -0.571 0.000 0.951 56 T HN 1.169 nan 8.240 nan 0.000 0.526 57 G N 2.348 111.062 108.800 -0.143 0.000 2.199 57 G HA2 -0.257 3.734 3.960 0.051 0.000 0.254 57 G HA3 -0.257 3.734 3.960 0.051 0.000 0.254 57 G C 0.277 175.199 174.900 0.037 0.000 0.982 57 G CA -0.064 45.009 45.100 -0.046 0.000 0.632 57 G HN 0.794 nan 8.290 nan 0.000 0.529 58 V N 2.424 122.382 119.914 0.072 0.000 2.637 58 V HA 0.369 4.520 4.120 0.051 0.000 0.296 58 V C -1.154 175.056 176.094 0.194 0.000 1.046 58 V CA -0.962 61.431 62.300 0.155 0.000 1.066 58 V CB 1.086 33.020 31.823 0.185 0.000 0.968 58 V HN 0.156 nan 8.190 nan 0.000 0.483 59 P HA 0.072 nan 4.420 nan 0.000 0.265 59 P C 0.742 178.161 177.300 0.198 0.000 1.187 59 P CA 0.288 63.530 63.100 0.236 0.000 0.766 59 P CB 0.474 32.349 31.700 0.292 0.000 0.820 60 S N 2.452 118.197 115.700 0.076 0.000 2.440 60 S HA -0.198 4.303 4.470 0.051 0.000 0.238 60 S C 1.568 176.147 174.600 -0.034 0.000 1.010 60 S CA 1.133 59.350 58.200 0.029 0.000 0.972 60 S CB -0.523 62.677 63.200 -0.001 0.000 0.774 60 S HN 0.583 nan 8.310 nan 0.000 0.501 61 R N 0.173 120.591 120.500 -0.138 0.000 2.285 61 R HA 0.034 4.405 4.340 0.051 0.000 0.213 61 R C -0.464 175.596 176.300 -0.399 0.000 1.068 61 R CA 0.602 56.523 56.100 -0.298 0.000 1.004 61 R CB -0.474 29.575 30.300 -0.420 0.000 0.873 61 R HN 0.234 nan 8.270 nan 0.000 0.467 62 F N 1.963 121.895 119.950 -0.030 0.000 2.410 62 F HA 0.337 4.888 4.527 0.041 0.000 0.349 62 F C 0.381 176.144 175.800 -0.062 0.000 1.117 62 F CA -0.455 57.514 58.000 -0.051 0.000 1.104 62 F CB 1.695 40.697 39.000 0.005 0.000 1.122 62 F HN 0.077 nan 8.300 nan 0.000 0.483 63 S N 1.494 117.229 115.700 0.058 0.000 2.556 63 S HA 0.913 5.414 4.470 0.051 0.000 0.271 63 S C -0.766 173.786 174.600 -0.079 0.000 1.135 63 S CA -0.796 57.403 58.200 -0.002 0.000 0.858 63 S CB 1.710 64.891 63.200 -0.031 0.000 1.114 63 S HN 0.916 nan 8.310 nan 0.000 0.468 64 G N 0.473 109.253 108.800 -0.034 0.000 2.481 64 G HA2 0.765 4.756 3.960 0.051 0.000 0.315 64 G HA3 0.765 4.756 3.960 0.051 0.000 0.315 64 G C -0.673 174.270 174.900 0.071 0.000 1.231 64 G CA -0.470 44.616 45.100 -0.023 0.000 0.968 64 G HN 1.598 nan 8.290 nan 0.000 0.482 65 S N -0.931 114.842 115.700 0.121 0.000 2.671 65 S HA 0.957 5.458 4.470 0.051 0.000 0.277 65 S C 0.006 174.699 174.600 0.154 0.000 1.165 65 S CA -0.044 58.221 58.200 0.108 0.000 0.822 65 S CB 1.643 64.861 63.200 0.029 0.000 1.150 65 S HN 2.649 nan 8.310 nan 0.000 0.479 66 G N -0.098 108.727 108.800 0.041 0.000 2.555 66 G HA2 0.444 4.435 3.960 0.051 0.000 0.686 66 G HA3 0.444 4.435 3.960 0.051 0.000 0.686 66 G C -0.509 174.277 174.900 -0.190 0.000 1.275 66 G CA 0.072 45.081 45.100 -0.152 0.000 0.871 66 G HN 2.460 nan 8.290 nan 0.000 0.603 67 S N -0.995 114.400 115.700 -0.509 0.000 2.597 67 S HA 0.957 5.458 4.470 0.051 0.000 0.274 67 S C 1.016 175.396 174.600 -0.366 0.000 1.132 67 S CA 0.736 58.789 58.200 -0.246 0.000 0.835 67 S CB 1.248 64.442 63.200 -0.011 0.000 1.092 67 S HN 3.233 nan 8.310 nan 0.000 0.457 68 G N 1.583 110.360 108.800 -0.038 0.000 3.127 68 G HA2 -0.279 3.712 3.960 0.051 0.000 0.280 68 G HA3 -0.279 3.712 3.960 0.051 0.000 0.280 68 G C 0.864 175.804 174.900 0.067 0.000 1.491 68 G CA 1.312 46.412 45.100 0.000 0.000 1.029 68 G HN 2.302 nan 8.290 nan 0.000 0.582 69 T N -2.484 112.025 114.554 -0.076 0.000 2.958 69 T HA 0.382 4.763 4.350 0.051 0.000 0.256 69 T C 0.118 174.803 174.700 -0.026 0.000 0.983 69 T CA 1.057 63.202 62.100 0.074 0.000 0.924 69 T CB 0.694 69.594 68.868 0.053 0.000 1.136 69 T HN 0.464 nan 8.240 nan 0.000 0.506 70 D N 1.237 121.413 120.400 -0.374 0.000 2.381 70 D HA 0.507 5.178 4.640 0.051 0.000 0.235 70 D C -1.352 174.599 176.300 -0.582 0.000 1.068 70 D CA -0.232 53.602 54.000 -0.276 0.000 0.832 70 D CB 1.290 42.001 40.800 -0.148 0.000 1.101 70 D HN 0.227 nan 8.370 nan 0.000 0.515 71 F N 0.286 120.317 119.950 0.135 0.000 2.561 71 F HA 0.462 5.018 4.527 0.049 0.000 0.321 71 F C 0.667 176.666 175.800 0.331 0.000 1.065 71 F CA -0.555 57.585 58.000 0.234 0.000 0.934 71 F CB 2.270 41.424 39.000 0.256 0.000 1.215 71 F HN -0.074 nan 8.300 nan 0.000 0.471 72 T N 2.602 117.428 114.554 0.454 0.000 2.933 72 T HA 0.560 4.941 4.350 0.051 0.000 0.305 72 T C -1.847 172.760 174.700 -0.155 0.000 1.092 72 T CA -0.499 61.712 62.100 0.185 0.000 1.008 72 T CB 1.970 70.869 68.868 0.051 0.000 1.102 72 T HN 0.466 nan 8.240 nan 0.000 0.469 73 L N 2.655 123.504 121.223 -0.622 0.000 2.333 73 L HA 0.777 5.148 4.340 0.051 0.000 0.280 73 L C -0.675 175.915 176.870 -0.466 0.000 1.004 73 L CA 0.152 54.423 54.840 -0.948 0.000 0.820 73 L CB 1.744 42.735 42.059 -1.779 0.000 1.247 73 L HN 0.653 nan 8.230 nan 0.000 0.416 74 T N 6.299 120.671 114.554 -0.304 0.000 2.824 74 T HA 0.591 4.972 4.350 0.051 0.000 0.282 74 T C -0.277 174.303 174.700 -0.200 0.000 0.993 74 T CA -0.151 61.822 62.100 -0.211 0.000 0.967 74 T CB 1.047 69.826 68.868 -0.148 0.000 0.960 74 T HN 0.432 nan 8.240 nan 0.000 0.441 75 I N 3.098 123.527 120.570 -0.235 0.000 2.330 75 I HA 0.171 4.372 4.170 0.051 0.000 0.286 75 I C 1.671 177.638 176.117 -0.250 0.000 1.025 75 I CA -0.523 60.578 61.300 -0.332 0.000 1.197 75 I CB 1.610 39.400 38.000 -0.350 0.000 1.358 75 I HN 0.786 nan 8.210 nan 0.000 0.467 76 S N 3.134 118.691 115.700 -0.239 0.000 2.382 76 S HA -0.113 4.388 4.470 0.051 0.000 0.228 76 S C 0.966 175.478 174.600 -0.146 0.000 1.027 76 S CA 0.691 58.793 58.200 -0.164 0.000 0.991 76 S CB 0.018 63.133 63.200 -0.141 0.000 0.823 76 S HN 0.586 nan 8.310 nan 0.000 0.469 77 S N 0.462 116.057 115.700 -0.175 0.000 2.673 77 S HA 0.489 4.990 4.470 0.051 0.000 0.256 77 S C -0.889 173.623 174.600 -0.147 0.000 1.141 77 S CA -0.857 57.264 58.200 -0.132 0.000 1.109 77 S CB 0.508 63.644 63.200 -0.107 0.000 1.101 77 S HN 0.439 nan 8.310 nan 0.000 0.471 78 L N 4.795 125.946 121.223 -0.119 0.000 2.525 78 L HA 0.313 4.684 4.340 0.051 0.000 0.278 78 L C 0.099 176.937 176.870 -0.053 0.000 1.218 78 L CA 1.319 56.105 54.840 -0.090 0.000 0.878 78 L CB 0.480 42.510 42.059 -0.049 0.000 1.127 78 L HN 0.699 nan 8.230 nan 0.000 0.492 79 Q N 5.600 125.386 119.800 -0.023 0.000 2.348 79 Q HA 0.345 4.716 4.340 0.051 0.000 0.271 79 Q C -1.860 174.167 176.000 0.045 0.000 1.067 79 Q CA -1.760 54.045 55.803 0.003 0.000 0.839 79 Q CB 1.609 30.350 28.738 0.005 0.000 1.354 79 Q HN 0.418 nan 8.270 nan 0.000 0.447 80 P HA -0.286 nan 4.420 nan 0.000 0.217 80 P C 0.793 178.144 177.300 0.086 0.000 1.151 80 P CA 1.559 64.677 63.100 0.031 0.000 0.849 80 P CB 0.160 31.855 31.700 -0.008 0.000 0.787 81 E N -0.780 119.478 120.200 0.098 0.000 2.478 81 E HA -0.146 4.235 4.350 0.051 0.000 0.198 81 E C 0.517 177.243 176.600 0.210 0.000 1.046 81 E CA 0.731 57.213 56.400 0.137 0.000 0.870 81 E CB -0.712 29.056 29.700 0.114 0.000 0.818 81 E HN 0.228 nan 8.360 nan 0.000 0.527 82 D N 0.909 121.452 120.400 0.238 0.000 2.363 82 D HA -0.025 4.646 4.640 0.051 0.000 0.226 82 D C -0.035 176.483 176.300 0.363 0.000 1.020 82 D CA 0.096 54.302 54.000 0.343 0.000 0.892 82 D CB -0.432 40.554 40.800 0.309 0.000 0.900 82 D HN 0.217 nan 8.370 nan 0.000 0.531 83 F N 1.841 121.888 119.950 0.161 0.000 2.571 83 F HA 0.297 4.841 4.527 0.028 0.000 0.384 83 F C 0.194 176.060 175.800 0.111 0.000 1.058 83 F CA -0.353 57.731 58.000 0.139 0.000 1.200 83 F CB 0.173 39.211 39.000 0.064 0.000 1.077 83 F HN -0.022 nan 8.300 nan 0.000 0.558 84 A N 3.719 126.201 122.820 -0.562 0.000 2.456 84 A HA 0.559 4.910 4.320 0.051 0.000 0.294 84 A C -1.008 176.264 177.584 -0.521 0.000 1.057 84 A CA -0.798 50.859 52.037 -0.634 0.000 0.623 84 A CB 0.566 19.242 19.000 -0.540 0.000 1.338 84 A HN 0.548 nan 8.150 nan 0.000 0.464 85 T N 1.076 115.319 114.554 -0.517 0.000 2.794 85 T HA 0.629 5.010 4.350 0.051 0.000 0.280 85 T C -1.462 172.906 174.700 -0.553 0.000 0.987 85 T CA 0.285 62.138 62.100 -0.412 0.000 0.993 85 T CB 0.282 68.920 68.868 -0.383 0.000 0.939 85 T HN 0.352 nan 8.240 nan 0.000 0.449 86 Y N 2.050 122.228 120.300 -0.203 0.000 2.341 86 Y HA 0.539 5.103 4.550 0.023 0.000 0.337 86 Y C -0.470 175.424 175.900 -0.011 0.000 1.014 86 Y CA -0.982 57.127 58.100 0.015 0.000 1.111 86 Y CB 1.002 39.543 38.460 0.134 0.000 1.194 86 Y HN 0.576 nan 8.280 nan 0.000 0.462 87 Y N 1.754 122.307 120.300 0.421 0.000 2.446 87 Y HA 0.569 5.150 4.550 0.052 0.000 0.345 87 Y C 0.184 176.231 175.900 0.245 0.000 0.984 87 Y CA -1.359 56.935 58.100 0.323 0.000 1.058 87 Y CB 1.384 40.007 38.460 0.272 0.000 1.220 87 Y HN 0.741 nan 8.280 nan 0.000 0.455 88 c N 1.366 119.970 118.600 0.007 0.000 2.401 88 c HA 0.868 5.469 4.570 0.051 0.000 0.356 88 c C -0.648 173.302 174.090 -0.232 0.000 1.192 88 c CA -0.672 55.275 56.329 -0.637 0.000 2.028 88 c CB 1.414 43.150 42.510 -1.290 0.000 2.344 88 c HN 0.904 nan 8.230 nan 0.000 0.525 89 Q N 0.950 120.519 119.800 -0.385 0.000 2.353 89 Q HA 0.474 4.845 4.340 0.051 0.000 0.275 89 Q C -1.817 173.913 176.000 -0.450 0.000 1.029 89 Q CA -0.121 55.429 55.803 -0.421 0.000 0.848 89 Q CB 2.215 30.599 28.738 -0.590 0.000 1.390 89 Q HN 0.946 nan 8.270 nan 0.000 0.401 90 Q N 1.949 121.492 119.800 -0.428 0.000 2.293 90 Q HA 0.354 4.725 4.340 0.051 0.000 0.261 90 Q C -0.967 174.855 176.000 -0.296 0.000 0.960 90 Q CA -0.314 55.198 55.803 -0.485 0.000 0.882 90 Q CB 0.735 29.245 28.738 -0.378 0.000 1.275 90 Q HN 0.700 nan 8.270 nan 0.000 0.445 91 Y N -0.057 120.091 120.300 -0.255 0.000 2.641 91 Y HA 0.414 4.994 4.550 0.050 0.000 0.248 91 Y C -0.059 175.945 175.900 0.174 0.000 1.170 91 Y CA -0.851 57.214 58.100 -0.059 0.000 1.201 91 Y CB -0.244 38.090 38.460 -0.209 0.000 1.232 91 Y HN 0.701 nan 8.280 nan 0.000 0.537 92 Y N 0.417 120.796 120.300 0.131 0.000 2.389 92 Y HA 0.262 4.844 4.550 0.054 0.000 0.292 92 Y C 0.425 176.471 175.900 0.242 0.000 1.117 92 Y CA -0.365 57.848 58.100 0.189 0.000 1.195 92 Y CB 0.814 39.292 38.460 0.030 0.000 1.076 92 Y HN -0.049 nan 8.280 nan 0.000 0.548 93 I N 0.805 121.532 120.570 0.262 0.000 2.330 93 I HA 0.031 4.232 4.170 0.051 0.000 0.289 93 I C -0.267 175.688 176.117 -0.271 0.000 1.001 93 I CA -1.394 59.943 61.300 0.062 0.000 1.193 93 I CB -0.378 37.637 38.000 0.025 0.000 1.345 93 I HN 0.095 nan 8.210 nan 0.000 0.461 94 Y N 9.738 129.676 120.300 -0.603 0.000 2.805 94 Y HA 0.044 4.626 4.550 0.052 0.000 0.337 94 Y C -1.231 174.362 175.900 -0.512 0.000 1.252 94 Y CA -0.370 57.138 58.100 -0.987 0.000 1.515 94 Y CB 0.659 38.842 38.460 -0.461 0.000 1.305 94 Y HN 0.444 nan 8.280 nan 0.000 0.600 95 P HA 0.080 nan 4.420 nan 0.000 0.236 95 P C -1.345 175.549 177.300 -0.676 0.000 1.709 95 P CA -0.021 62.350 63.100 -1.215 0.000 0.942 95 P CB -0.779 30.329 31.700 -0.987 0.000 1.615 96 Y N -1.243 118.955 120.300 -0.171 0.000 3.001 96 Y HA -0.236 4.344 4.550 0.051 0.000 0.199 96 Y C 0.875 176.617 175.900 -0.263 0.000 1.320 96 Y CA 0.395 58.393 58.100 -0.170 0.000 0.974 96 Y CB -2.930 35.461 38.460 -0.115 0.000 1.291 96 Y HN 0.175 nan 8.280 nan 0.000 0.465 97 T N -1.947 112.504 114.554 -0.172 0.000 2.940 97 T HA 0.449 4.830 4.350 0.051 0.000 0.309 97 T C -0.134 174.437 174.700 -0.215 0.000 1.056 97 T CA -0.486 61.539 62.100 -0.126 0.000 1.137 97 T CB 0.823 69.633 68.868 -0.097 0.000 0.976 97 T HN 0.220 nan 8.240 nan 0.000 0.547 98 F N 0.848 120.745 119.950 -0.089 0.000 2.432 98 F HA 0.622 5.179 4.527 0.049 0.000 0.329 98 F C 1.321 177.105 175.800 -0.026 0.000 1.076 98 F CA -0.562 57.389 58.000 -0.081 0.000 1.018 98 F CB 1.054 39.953 39.000 -0.169 0.000 1.201 98 F HN 0.952 nan 8.300 nan 0.000 0.489 99 G N 0.371 109.303 108.800 0.220 0.000 2.616 99 G HA2 0.284 4.275 3.960 0.051 0.000 0.268 99 G HA3 0.284 4.275 3.960 0.051 0.000 0.268 99 G C 0.083 175.159 174.900 0.293 0.000 1.213 99 G CA -0.442 44.763 45.100 0.174 0.000 0.926 99 G HN 0.629 nan 8.290 nan 0.000 0.523 100 Q N -0.434 119.488 119.800 0.203 0.000 2.436 100 Q HA 0.318 4.688 4.340 0.051 0.000 0.209 100 Q C 1.284 177.400 176.000 0.194 0.000 0.965 100 Q CA 0.833 56.758 55.803 0.204 0.000 0.910 100 Q CB -0.148 28.659 28.738 0.114 0.000 0.980 100 Q HN 1.279 nan 8.270 nan 0.000 0.491 101 G N -0.684 108.169 108.800 0.088 0.000 2.692 101 G HA2 -0.113 3.877 3.960 0.051 0.000 0.686 101 G HA3 -0.113 3.877 3.960 0.051 0.000 0.686 101 G C -0.666 174.162 174.900 -0.120 0.000 1.243 101 G CA -0.523 44.389 45.100 -0.313 0.000 0.782 101 G HN 0.019 nan 8.290 nan 0.000 0.625 102 T N 2.402 116.907 114.554 -0.081 0.000 2.809 102 T HA 0.531 4.912 4.350 0.051 0.000 0.284 102 T C 0.212 174.935 174.700 0.038 0.000 0.992 102 T CA -0.671 61.451 62.100 0.037 0.000 0.957 102 T CB 1.290 70.235 68.868 0.129 0.000 0.942 102 T HN 0.623 nan 8.240 nan 0.000 0.439 103 K N 2.383 122.798 120.400 0.024 0.000 2.276 103 K HA 0.537 4.888 4.320 0.051 0.000 0.285 103 K C -0.683 175.974 176.600 0.095 0.000 1.062 103 K CA -0.566 55.732 56.287 0.018 0.000 0.918 103 K CB 1.126 33.641 32.500 0.025 0.000 1.055 103 K HN 0.268 nan 8.250 nan 0.000 0.477 104 V N 3.382 123.370 119.914 0.123 0.000 2.417 104 V HA 0.230 4.381 4.120 0.051 0.000 0.291 104 V C -0.088 176.163 176.094 0.262 0.000 1.024 104 V CA -0.623 61.788 62.300 0.185 0.000 0.861 104 V CB 1.357 33.321 31.823 0.236 0.000 0.985 104 V HN 0.770 nan 8.190 nan 0.000 0.436 105 E N 3.850 124.243 120.200 0.322 0.000 2.277 105 E HA 0.544 4.925 4.350 0.051 0.000 0.266 105 E C -1.590 175.194 176.600 0.307 0.000 0.901 105 E CA -0.939 55.744 56.400 0.472 0.000 0.782 105 E CB 2.235 32.227 29.700 0.488 0.000 1.228 105 E HN 0.488 nan 8.360 nan 0.000 0.424 106 I N 3.310 124.029 120.570 0.249 0.000 2.342 106 I HA 0.163 4.363 4.170 0.051 0.000 0.291 106 I C 0.376 176.496 176.117 0.005 0.000 1.010 106 I CA 0.017 61.373 61.300 0.093 0.000 1.308 106 I CB 1.024 39.031 38.000 0.012 0.000 1.400 106 I HN 0.316 nan 8.210 nan 0.000 0.488 107 K N 7.668 128.067 120.400 -0.002 0.000 2.276 107 K HA 0.507 4.858 4.320 0.051 0.000 0.285 107 K C -0.217 176.214 176.600 -0.281 0.000 1.062 107 K CA -0.494 55.756 56.287 -0.062 0.000 0.918 107 K CB 0.575 33.127 32.500 0.085 0.000 1.055 107 K HN 0.721 nan 8.250 nan 0.000 0.477 108 R N 1.201 121.291 120.500 -0.683 0.000 2.950 108 R HA 0.421 4.792 4.340 0.051 0.000 0.253 108 R C -0.765 175.380 176.300 -0.258 0.000 1.168 108 R CA -0.980 54.850 56.100 -0.449 0.000 1.014 108 R CB 0.352 30.355 30.300 -0.494 0.000 1.228 108 R HN 0.239 nan 8.270 nan 0.000 0.487 109 T N 1.022 115.513 114.554 -0.106 0.000 2.940 109 T HA 0.094 4.475 4.350 0.051 0.000 0.309 109 T C 0.290 175.065 174.700 0.126 0.000 1.056 109 T CA -0.350 61.762 62.100 0.019 0.000 1.137 109 T CB 0.625 69.502 68.868 0.016 0.000 0.976 109 T HN 0.279 nan 8.240 nan 0.000 0.547 110 V N 2.446 122.478 119.914 0.196 0.000 2.673 110 V HA 0.397 4.548 4.120 0.051 0.000 0.303 110 V C 0.559 176.800 176.094 0.245 0.000 1.046 110 V CA -0.085 62.387 62.300 0.288 0.000 1.126 110 V CB 0.392 32.333 31.823 0.196 0.000 0.934 110 V HN 1.062 nan 8.190 nan 0.000 0.487 111 A N 4.638 127.656 122.820 0.330 0.000 2.375 111 A HA 0.825 5.175 4.320 0.051 0.000 0.295 111 A C -0.055 177.686 177.584 0.261 0.000 1.066 111 A CA -0.197 51.986 52.037 0.243 0.000 0.722 111 A CB 1.260 20.384 19.000 0.207 0.000 1.206 111 A HN 1.286 nan 8.150 nan 0.000 0.435 112 A N 4.181 127.104 122.820 0.172 0.000 2.407 112 A HA 0.721 5.072 4.320 0.051 0.000 0.248 112 A C -2.185 175.394 177.584 -0.008 0.000 1.082 112 A CA -1.207 50.884 52.037 0.090 0.000 0.785 112 A CB -0.221 18.823 19.000 0.074 0.000 1.020 112 A HN 0.615 nan 8.150 nan 0.000 0.489 113 P HA 0.228 nan 4.420 nan 0.000 0.277 113 P C -0.445 176.789 177.300 -0.110 0.000 1.240 113 P CA -0.221 62.821 63.100 -0.097 0.000 0.798 113 P CB 1.220 32.681 31.700 -0.399 0.000 0.979 114 S N 0.871 116.534 115.700 -0.061 0.000 2.525 114 S HA 0.442 4.943 4.470 0.051 0.000 0.278 114 S C 0.040 174.371 174.600 -0.448 0.000 1.234 114 S CA -0.694 57.353 58.200 -0.255 0.000 1.058 114 S CB 0.624 63.741 63.200 -0.138 0.000 0.983 114 S HN 0.253 nan 8.310 nan 0.000 0.495 115 V N 3.615 123.149 119.914 -0.635 0.000 2.417 115 V HA 0.590 4.741 4.120 0.051 0.000 0.291 115 V C -0.981 174.681 176.094 -0.719 0.000 1.024 115 V CA -0.603 61.395 62.300 -0.503 0.000 0.861 115 V CB 0.393 32.033 31.823 -0.305 0.000 0.985 115 V HN 0.867 nan 8.190 nan 0.000 0.436 116 F N 4.428 124.324 119.950 -0.091 0.000 2.563 116 F HA 0.706 5.263 4.527 0.050 0.000 0.316 116 F C -0.207 175.425 175.800 -0.280 0.000 1.076 116 F CA -0.701 57.173 58.000 -0.209 0.000 0.921 116 F CB 2.007 40.871 39.000 -0.228 0.000 1.209 116 F HN 0.324 nan 8.300 nan 0.000 0.462 117 I N 2.118 122.555 120.570 -0.221 0.000 2.608 117 I HA 0.602 4.803 4.170 0.051 0.000 0.295 117 I C -1.815 174.061 176.117 -0.401 0.000 1.049 117 I CA -0.783 60.443 61.300 -0.123 0.000 1.063 117 I CB 1.741 39.828 38.000 0.145 0.000 1.248 117 I HN 0.458 nan 8.210 nan 0.000 0.424 118 F N 7.475 127.536 119.950 0.185 0.000 2.507 118 F HA 0.533 5.090 4.527 0.050 0.000 0.328 118 F C -2.202 173.564 175.800 -0.056 0.000 1.136 118 F CA -2.036 55.984 58.000 0.033 0.000 0.930 118 F CB 1.432 40.455 39.000 0.038 0.000 1.166 118 F HN 0.228 nan 8.300 nan 0.000 0.436 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -2.670 174.537 177.300 -0.154 0.000 1.246 119 P CA -1.479 61.356 63.100 -0.442 0.000 0.795 119 P CB 0.410 31.544 31.700 -0.944 0.000 1.006 120 P HA 0.029 nan 4.420 nan 0.000 0.271 120 P C 0.099 177.307 177.300 -0.153 0.000 1.218 120 P CA 0.097 63.068 63.100 -0.214 0.000 0.780 120 P CB 0.325 31.758 31.700 -0.446 0.000 0.901 121 S N 0.153 115.781 115.700 -0.119 0.000 2.592 121 S HA 0.051 4.552 4.470 0.051 0.000 0.271 121 S C 0.994 175.550 174.600 -0.074 0.000 1.326 121 S CA -0.244 57.906 58.200 -0.083 0.000 1.024 121 S CB 0.727 63.884 63.200 -0.072 0.000 0.921 121 S HN 0.475 nan 8.310 nan 0.000 0.527 122 D N 0.885 121.257 120.400 -0.045 0.000 2.218 122 D HA -0.102 4.569 4.640 0.051 0.000 0.204 122 D C 1.531 177.812 176.300 -0.033 0.000 0.976 122 D CA 1.406 55.390 54.000 -0.028 0.000 0.853 122 D CB -0.081 40.713 40.800 -0.011 0.000 0.939 122 D HN 0.748 nan 8.370 nan 0.000 0.481 123 E N 0.008 120.185 120.200 -0.039 0.000 2.051 123 E HA -0.211 4.169 4.350 0.051 0.000 0.192 123 E C 1.996 178.568 176.600 -0.046 0.000 0.991 123 E CA 1.121 57.499 56.400 -0.038 0.000 0.799 123 E CB -0.239 29.437 29.700 -0.040 0.000 0.748 123 E HN 0.396 nan 8.360 nan 0.000 0.449 124 Q N 0.488 120.249 119.800 -0.064 0.000 2.124 124 Q HA -0.167 4.204 4.340 0.051 0.000 0.202 124 Q C 2.119 178.075 176.000 -0.074 0.000 0.977 124 Q CA 1.033 56.792 55.803 -0.075 0.000 0.850 124 Q CB -0.072 28.605 28.738 -0.101 0.000 0.901 124 Q HN 0.299 nan 8.270 nan 0.000 0.429 125 L N 1.167 122.344 121.223 -0.078 0.000 2.013 125 L HA -0.229 4.142 4.340 0.051 0.000 0.212 125 L C 2.338 179.192 176.870 -0.026 0.000 1.073 125 L CA 1.936 56.742 54.840 -0.056 0.000 0.753 125 L CB -0.665 41.376 42.059 -0.029 0.000 0.890 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 K N -0.820 119.567 120.400 -0.022 0.000 2.589 126 K HA 0.016 4.367 4.320 0.051 0.000 0.192 126 K C 1.168 177.758 176.600 -0.017 0.000 1.029 126 K CA 0.744 57.023 56.287 -0.013 0.000 1.031 126 K CB -0.008 32.486 32.500 -0.011 0.000 0.821 126 K HN 0.081 nan 8.250 nan 0.000 0.502 127 S N 0.050 115.735 115.700 -0.025 0.000 2.539 127 S HA 0.215 4.716 4.470 0.051 0.000 0.221 127 S C 1.106 175.692 174.600 -0.023 0.000 0.987 127 S CA 0.091 58.275 58.200 -0.025 0.000 0.929 127 S CB 0.920 64.100 63.200 -0.034 0.000 0.832 127 S HN 0.702 nan 8.310 nan 0.000 0.492 128 G N 2.004 110.792 108.800 -0.020 0.000 2.175 128 G HA2 -0.239 3.752 3.960 0.051 0.000 0.244 128 G HA3 -0.239 3.752 3.960 0.051 0.000 0.244 128 G C 0.261 175.150 174.900 -0.019 0.000 0.982 128 G CA 0.340 45.433 45.100 -0.012 0.000 0.641 128 G HN 0.828 nan 8.290 nan 0.000 0.527 129 T N -2.643 111.884 114.554 -0.045 0.000 2.883 129 T HA 0.910 5.291 4.350 0.051 0.000 0.296 129 T C -0.563 174.055 174.700 -0.137 0.000 1.117 129 T CA 0.223 62.283 62.100 -0.067 0.000 1.006 129 T CB 2.319 71.151 68.868 -0.060 0.000 1.191 129 T HN 1.878 nan 8.240 nan 0.000 0.508 130 A N 1.221 123.925 122.820 -0.195 0.000 2.353 130 A HA 0.723 5.074 4.320 0.051 0.000 0.299 130 A C -0.356 177.047 177.584 -0.303 0.000 1.089 130 A CA -0.768 51.040 52.037 -0.382 0.000 0.736 130 A CB 1.334 19.850 19.000 -0.807 0.000 1.195 130 A HN 0.780 nan 8.150 nan 0.000 0.447 131 S N 1.144 116.694 115.700 -0.251 0.000 2.456 131 S HA 0.568 5.069 4.470 0.051 0.000 0.316 131 S C -0.271 174.238 174.600 -0.152 0.000 1.089 131 S CA -0.473 57.620 58.200 -0.179 0.000 1.101 131 S CB 1.355 64.488 63.200 -0.112 0.000 0.995 131 S HN 0.615 nan 8.310 nan 0.000 0.468 132 V N 3.986 123.805 119.914 -0.157 0.000 2.435 132 V HA 0.525 4.676 4.120 0.051 0.000 0.290 132 V C -0.224 175.951 176.094 0.134 0.000 1.030 132 V CA -0.644 61.662 62.300 0.009 0.000 0.881 132 V CB 1.571 33.391 31.823 -0.005 0.000 0.983 132 V HN 0.642 nan 8.190 nan 0.000 0.445 133 V N 3.710 123.855 119.914 0.385 0.000 2.555 133 V HA 0.448 4.599 4.120 0.051 0.000 0.302 133 V C -0.318 176.163 176.094 0.645 0.000 1.038 133 V CA -0.491 62.109 62.300 0.500 0.000 0.887 133 V CB 1.867 33.910 31.823 0.366 0.000 0.991 133 V HN 1.021 nan 8.190 nan 0.000 0.434 134 c N 6.919 125.870 118.600 0.585 0.000 2.369 134 c HA 0.795 5.396 4.570 0.051 0.000 0.322 134 c C -0.679 173.580 174.090 0.282 0.000 1.258 134 c CA -0.616 55.900 56.329 0.312 0.000 1.487 134 c CB 0.425 42.918 42.510 -0.028 0.000 2.165 134 c HN 0.841 nan 8.230 nan 0.000 0.483 135 L N 6.864 128.266 121.223 0.298 0.000 2.313 135 L HA 0.781 5.152 4.340 0.051 0.000 0.283 135 L C -1.277 175.754 176.870 0.268 0.000 1.013 135 L CA -0.150 54.892 54.840 0.337 0.000 0.816 135 L CB 1.337 43.688 42.059 0.486 0.000 1.236 135 L HN 0.589 nan 8.230 nan 0.000 0.419 136 L N 5.203 126.557 121.223 0.217 0.000 2.294 136 L HA 0.522 4.892 4.340 0.051 0.000 0.283 136 L C -0.399 176.694 176.870 0.373 0.000 1.015 136 L CA -0.023 54.894 54.840 0.129 0.000 0.831 136 L CB 1.046 43.029 42.059 -0.128 0.000 1.217 136 L HN 0.674 nan 8.230 nan 0.000 0.420 137 N N 2.625 121.545 118.700 0.367 0.000 2.399 137 N HA 0.381 5.152 4.740 0.051 0.000 0.295 137 N C -0.666 175.043 175.510 0.332 0.000 1.048 137 N CA -0.342 52.937 53.050 0.381 0.000 0.886 137 N CB 0.904 39.650 38.487 0.431 0.000 1.185 137 N HN 0.393 nan 8.380 nan 0.000 0.487 138 N N 1.758 120.580 118.700 0.203 0.000 2.629 138 N HA -0.230 4.541 4.740 0.051 0.000 0.278 138 N C -1.342 174.261 175.510 0.156 0.000 1.102 138 N CA 1.020 54.124 53.050 0.089 0.000 0.759 138 N CB -1.373 37.164 38.487 0.083 0.000 0.911 138 N HN 0.469 nan 8.380 nan 0.000 0.553 139 F N -1.187 118.801 119.950 0.063 0.000 2.654 139 F HA 0.861 5.423 4.527 0.058 0.000 0.334 139 F C -0.523 175.419 175.800 0.236 0.000 1.078 139 F CA -1.422 56.595 58.000 0.029 0.000 0.986 139 F CB 1.407 40.245 39.000 -0.269 0.000 1.362 139 F HN 0.053 nan 8.300 nan 0.000 0.498 140 Y N 1.391 121.928 120.300 0.395 0.000 2.465 140 Y HA 0.447 5.032 4.550 0.059 0.000 0.323 140 Y C -3.005 173.194 175.900 0.498 0.000 1.191 140 Y CA -2.092 56.246 58.100 0.398 0.000 1.082 140 Y CB 2.164 40.752 38.460 0.215 0.000 1.334 140 Y HN 0.552 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.275 141 P C 0.129 177.315 177.300 -0.190 0.000 1.270 141 P CA 0.012 62.518 63.100 -0.991 0.000 0.791 141 P CB 1.081 32.389 31.700 -0.654 0.000 1.089 142 R N -0.211 120.026 120.500 -0.439 0.000 2.115 142 R HA -0.103 4.268 4.340 0.051 0.000 0.230 142 R C 0.136 176.441 176.300 0.008 0.000 1.111 142 R CA 1.053 56.885 56.100 -0.447 0.000 0.976 142 R CB -0.317 29.423 30.300 -0.933 0.000 0.870 142 R HN 0.460 nan 8.270 nan 0.000 0.445 143 E N 0.416 120.591 120.200 -0.041 0.000 2.415 143 E HA 0.207 4.588 4.350 0.051 0.000 0.260 143 E C -0.984 175.666 176.600 0.082 0.000 1.016 143 E CA 0.598 56.995 56.400 -0.005 0.000 0.924 143 E CB 1.333 30.993 29.700 -0.066 0.000 0.961 143 E HN 0.393 nan 8.360 nan 0.000 0.459 144 A N 3.567 126.410 122.820 0.039 0.000 2.589 144 A HA 0.599 4.950 4.320 0.051 0.000 0.296 144 A C -1.093 176.456 177.584 -0.058 0.000 1.062 144 A CA -1.003 51.020 52.037 -0.024 0.000 0.686 144 A CB 1.379 20.231 19.000 -0.248 0.000 1.282 144 A HN 0.432 nan 8.150 nan 0.000 0.404 145 K N 0.868 121.220 120.400 -0.080 0.000 2.345 145 K HA 0.663 5.014 4.320 0.051 0.000 0.255 145 K C -1.393 175.140 176.600 -0.111 0.000 0.934 145 K CA -0.701 55.542 56.287 -0.072 0.000 0.801 145 K CB 2.508 34.972 32.500 -0.059 0.000 1.137 145 K HN 0.373 nan 8.250 nan 0.000 0.424 146 V N 2.860 122.712 119.914 -0.103 0.000 2.487 146 V HA 0.255 4.406 4.120 0.051 0.000 0.298 146 V C -0.806 175.193 176.094 -0.159 0.000 1.028 146 V CA -0.724 61.469 62.300 -0.178 0.000 0.860 146 V CB 1.592 33.307 31.823 -0.180 0.000 0.991 146 V HN 0.675 nan 8.190 nan 0.000 0.427 147 Q N 3.602 123.272 119.800 -0.217 0.000 2.330 147 Q HA 0.486 4.857 4.340 0.051 0.000 0.269 147 Q C -1.703 174.183 176.000 -0.190 0.000 1.022 147 Q CA -0.280 55.452 55.803 -0.119 0.000 0.796 147 Q CB 1.535 30.230 28.738 -0.071 0.000 1.271 147 Q HN 0.639 nan 8.270 nan 0.000 0.450 148 W N 3.335 124.631 121.300 -0.006 0.000 2.438 148 W HA 0.552 5.242 4.660 0.051 0.000 0.324 148 W C -0.168 176.325 176.519 -0.043 0.000 1.119 148 W CA -0.458 56.885 57.345 -0.004 0.000 1.221 148 W CB 1.371 30.848 29.460 0.029 0.000 1.253 148 W HN 0.343 nan 8.180 nan 0.000 0.555 149 K N 2.354 122.876 120.400 0.202 0.000 2.507 149 K HA 0.526 4.877 4.320 0.051 0.000 0.251 149 K C -1.491 175.062 176.600 -0.078 0.000 0.943 149 K CA -0.967 55.336 56.287 0.027 0.000 0.794 149 K CB 2.404 34.883 32.500 -0.035 0.000 1.188 149 K HN 0.127 nan 8.250 nan 0.000 0.428 150 V N 3.271 123.053 119.914 -0.220 0.000 2.334 150 V HA 0.112 4.263 4.120 0.051 0.000 0.281 150 V C -0.208 175.623 176.094 -0.438 0.000 1.016 150 V CA -0.582 61.412 62.300 -0.510 0.000 0.832 150 V CB 1.097 32.539 31.823 -0.636 0.000 0.999 150 V HN 0.868 nan 8.190 nan 0.000 0.439 151 D N 4.168 124.342 120.400 -0.377 0.000 2.708 151 D HA -0.220 4.451 4.640 0.051 0.000 0.236 151 D C 0.910 177.113 176.300 -0.161 0.000 1.146 151 D CA 1.328 55.194 54.000 -0.224 0.000 0.662 151 D CB -0.883 39.816 40.800 -0.169 0.000 1.059 151 D HN 0.935 nan 8.370 nan 0.000 0.428 152 N N -2.586 116.025 118.700 -0.149 0.000 2.936 152 N HA -0.234 4.537 4.740 0.051 0.000 0.236 152 N C -0.128 175.326 175.510 -0.093 0.000 0.930 152 N CA 1.376 54.365 53.050 -0.102 0.000 0.966 152 N CB -0.738 37.703 38.487 -0.077 0.000 1.090 152 N HN 0.566 nan 8.380 nan 0.000 0.592 153 A N 0.262 123.009 122.820 -0.123 0.000 2.289 153 A HA 0.576 4.927 4.320 0.051 0.000 0.298 153 A C 0.002 177.543 177.584 -0.072 0.000 1.208 153 A CA -0.363 51.615 52.037 -0.099 0.000 0.845 153 A CB 0.409 19.331 19.000 -0.131 0.000 1.125 153 A HN 0.174 nan 8.150 nan 0.000 0.517 154 L N 2.855 124.056 121.223 -0.037 0.000 2.455 154 L HA 0.129 4.499 4.340 0.051 0.000 0.272 154 L C 0.699 177.575 176.870 0.010 0.000 1.174 154 L CA 0.781 55.618 54.840 -0.004 0.000 0.869 154 L CB 0.206 42.264 42.059 -0.002 0.000 1.130 154 L HN 0.618 nan 8.230 nan 0.000 0.474 155 Q N 1.857 121.690 119.800 0.055 0.000 2.227 155 Q HA 0.588 4.959 4.340 0.051 0.000 0.245 155 Q C -0.352 175.689 176.000 0.069 0.000 0.926 155 Q CA -0.276 55.563 55.803 0.060 0.000 0.895 155 Q CB 1.934 30.732 28.738 0.099 0.000 1.230 155 Q HN 0.586 nan 8.270 nan 0.000 0.450 156 S N -1.106 114.622 115.700 0.046 0.000 2.543 156 S HA 0.537 5.038 4.470 0.051 0.000 0.271 156 S C 0.267 174.888 174.600 0.034 0.000 1.148 156 S CA 0.416 58.644 58.200 0.046 0.000 0.914 156 S CB 0.993 64.212 63.200 0.032 0.000 1.096 156 S HN 0.885 nan 8.310 nan 0.000 0.471 157 G N 3.675 112.498 108.800 0.038 0.000 2.184 157 G HA2 -0.274 3.717 3.960 0.051 0.000 0.264 157 G HA3 -0.274 3.717 3.960 0.051 0.000 0.264 157 G C 0.140 175.051 174.900 0.018 0.000 0.975 157 G CA 0.775 45.891 45.100 0.027 0.000 0.642 157 G HN 1.304 nan 8.290 nan 0.000 0.536 158 N N -0.137 118.569 118.700 0.011 0.000 2.291 158 N HA 0.393 5.164 4.740 0.051 0.000 0.244 158 N C 0.159 175.638 175.510 -0.052 0.000 1.216 158 N CA 0.605 53.645 53.050 -0.017 0.000 0.879 158 N CB 0.284 38.757 38.487 -0.023 0.000 1.167 158 N HN 0.937 nan 8.380 nan 0.000 0.515 159 S N -1.055 114.640 115.700 -0.008 0.000 2.595 159 S HA 0.661 5.162 4.470 0.051 0.000 0.281 159 S C -1.104 173.536 174.600 0.066 0.000 1.117 159 S CA -0.742 57.459 58.200 0.003 0.000 0.873 159 S CB 2.436 65.680 63.200 0.074 0.000 1.108 159 S HN 0.136 nan 8.310 nan 0.000 0.477 160 Q N 0.382 120.236 119.800 0.089 0.000 2.379 160 Q HA 0.505 4.876 4.340 0.051 0.000 0.278 160 Q C -1.502 174.576 176.000 0.131 0.000 1.068 160 Q CA -0.747 55.111 55.803 0.093 0.000 0.816 160 Q CB 2.743 31.517 28.738 0.060 0.000 1.387 160 Q HN 0.898 nan 8.270 nan 0.000 0.413 161 E N -0.056 120.217 120.200 0.121 0.000 2.369 161 E HA 0.746 5.127 4.350 0.051 0.000 0.270 161 E C -1.321 175.344 176.600 0.109 0.000 0.909 161 E CA -0.827 55.653 56.400 0.134 0.000 0.775 161 E CB 2.408 32.193 29.700 0.140 0.000 1.270 161 E HN 0.312 nan 8.360 nan 0.000 0.445 162 S N 0.979 116.750 115.700 0.118 0.000 2.541 162 S HA 0.517 5.018 4.470 0.051 0.000 0.280 162 S C -1.380 173.295 174.600 0.125 0.000 1.112 162 S CA -0.597 57.667 58.200 0.106 0.000 0.925 162 S CB 1.567 64.822 63.200 0.092 0.000 1.067 162 S HN 0.415 nan 8.310 nan 0.000 0.479 163 V N 3.838 123.823 119.914 0.118 0.000 2.604 163 V HA 0.557 4.708 4.120 0.051 0.000 0.305 163 V C 0.616 176.789 176.094 0.131 0.000 1.043 163 V CA -0.789 61.592 62.300 0.135 0.000 0.888 163 V CB 1.815 33.704 31.823 0.110 0.000 0.995 163 V HN 1.029 nan 8.190 nan 0.000 0.429 164 T N 1.099 115.731 114.554 0.130 0.000 2.828 164 T HA 0.365 4.746 4.350 0.051 0.000 0.290 164 T C -0.006 174.774 174.700 0.134 0.000 1.019 164 T CA -0.674 61.485 62.100 0.098 0.000 1.031 164 T CB 0.869 69.761 68.868 0.040 0.000 1.001 164 T HN 0.596 nan 8.240 nan 0.000 0.531 165 E N 0.913 121.164 120.200 0.085 0.000 2.392 165 E HA 0.066 4.447 4.350 0.051 0.000 0.259 165 E C 0.249 176.658 176.600 -0.318 0.000 1.108 165 E CA -0.297 56.151 56.400 0.079 0.000 0.916 165 E CB 0.569 30.404 29.700 0.226 0.000 0.989 165 E HN 0.750 nan 8.360 nan 0.000 0.432 166 Q N 1.826 121.057 119.800 -0.948 0.000 2.286 166 Q HA -0.107 4.264 4.340 0.051 0.000 0.290 166 Q C -0.128 175.348 176.000 -0.873 0.000 1.049 166 Q CA 0.168 55.117 55.803 -1.423 0.000 0.923 166 Q CB 0.498 28.150 28.738 -1.810 0.000 1.183 166 Q HN 0.333 nan 8.270 nan 0.000 0.383 167 D N 2.081 122.115 120.400 -0.609 0.000 2.450 167 D HA -0.064 4.607 4.640 0.051 0.000 0.247 167 D C 0.592 176.743 176.300 -0.248 0.000 1.162 167 D CA 0.396 54.202 54.000 -0.324 0.000 0.879 167 D CB 0.900 41.550 40.800 -0.248 0.000 1.163 167 D HN 0.716 nan 8.370 nan 0.000 0.472 168 S N 3.709 119.336 115.700 -0.121 0.000 2.555 168 S HA -0.057 4.444 4.470 0.051 0.000 0.230 168 S C 1.169 175.749 174.600 -0.033 0.000 0.978 168 S CA 0.404 58.585 58.200 -0.032 0.000 0.934 168 S CB 0.284 63.508 63.200 0.039 0.000 0.766 168 S HN 0.373 nan 8.310 nan 0.000 0.533 169 K N 1.483 121.847 120.400 -0.061 0.000 2.329 169 K HA 0.144 4.495 4.320 0.051 0.000 0.198 169 K C 0.685 177.247 176.600 -0.063 0.000 1.085 169 K CA 1.235 57.495 56.287 -0.046 0.000 0.961 169 K CB -0.159 32.320 32.500 -0.035 0.000 0.971 169 K HN 0.659 nan 8.250 nan 0.000 0.502 170 D N -1.170 119.174 120.400 -0.093 0.000 2.540 170 D HA 0.098 4.769 4.640 0.051 0.000 0.229 170 D C -0.368 175.844 176.300 -0.148 0.000 1.250 170 D CA -0.126 53.816 54.000 -0.097 0.000 0.817 170 D CB 0.386 41.144 40.800 -0.069 0.000 1.060 170 D HN -0.144 nan 8.370 nan 0.000 0.508 171 S N -0.561 115.018 115.700 -0.202 0.000 3.521 171 S HA -0.190 4.311 4.470 0.051 0.000 0.328 171 S C 0.611 175.014 174.600 -0.329 0.000 1.165 171 S CA 1.185 59.209 58.200 -0.292 0.000 0.941 171 S CB -2.605 60.441 63.200 -0.256 0.000 0.951 171 S HN 0.856 nan 8.310 nan 0.000 0.539 172 T N -1.481 112.887 114.554 -0.309 0.000 2.936 172 T HA 0.765 5.146 4.350 0.051 0.000 0.282 172 T C -0.317 174.057 174.700 -0.543 0.000 1.003 172 T CA -0.629 61.318 62.100 -0.255 0.000 1.005 172 T CB 1.114 69.911 68.868 -0.119 0.000 1.097 172 T HN 0.181 nan 8.240 nan 0.000 0.532 173 Y N -0.894 119.128 120.300 -0.462 0.000 2.598 173 Y HA 0.679 5.264 4.550 0.059 0.000 0.340 173 Y C 0.402 175.842 175.900 -0.767 0.000 1.038 173 Y CA -0.913 56.810 58.100 -0.629 0.000 1.100 173 Y CB 2.676 40.652 38.460 -0.807 0.000 1.281 173 Y HN 0.778 nan 8.280 nan 0.000 0.488 174 S N 1.522 117.108 115.700 -0.191 0.000 2.569 174 S HA 0.735 5.236 4.470 0.051 0.000 0.280 174 S C -1.817 172.938 174.600 0.258 0.000 1.111 174 S CA -0.774 57.487 58.200 0.102 0.000 0.887 174 S CB 1.946 65.211 63.200 0.108 0.000 1.095 174 S HN 0.573 nan 8.310 nan 0.000 0.476 175 L N 2.144 123.620 121.223 0.421 0.000 2.445 175 L HA 0.787 5.158 4.340 0.051 0.000 0.262 175 L C -1.061 175.955 176.870 0.243 0.000 0.974 175 L CA -0.313 54.719 54.840 0.320 0.000 0.822 175 L CB 2.038 44.328 42.059 0.385 0.000 1.339 175 L HN 0.797 nan 8.230 nan 0.000 0.409 176 S N 1.862 117.682 115.700 0.200 0.000 2.500 176 S HA 0.705 5.206 4.470 0.051 0.000 0.301 176 S C -0.797 173.929 174.600 0.210 0.000 1.092 176 S CA -0.583 57.740 58.200 0.205 0.000 1.030 176 S CB 1.804 65.107 63.200 0.171 0.000 1.031 176 S HN 0.632 nan 8.310 nan 0.000 0.483 177 S N 1.982 117.847 115.700 0.275 0.000 2.561 177 S HA 0.676 5.177 4.470 0.051 0.000 0.303 177 S C -0.947 173.938 174.600 0.475 0.000 1.110 177 S CA -0.430 57.986 58.200 0.361 0.000 1.034 177 S CB 1.080 64.510 63.200 0.383 0.000 1.010 177 S HN 0.814 nan 8.310 nan 0.000 0.482 178 T N 5.248 119.981 114.554 0.299 0.000 2.786 178 T HA 0.447 4.828 4.350 0.051 0.000 0.283 178 T C -0.842 173.795 174.700 -0.106 0.000 0.992 178 T CA -0.413 61.764 62.100 0.128 0.000 0.954 178 T CB 1.020 69.927 68.868 0.065 0.000 0.934 178 T HN 0.548 nan 8.240 nan 0.000 0.440 179 L N 3.993 124.929 121.223 -0.479 0.000 2.264 179 L HA 0.622 4.993 4.340 0.051 0.000 0.289 179 L C -0.344 176.313 176.870 -0.356 0.000 1.044 179 L CA 0.279 54.700 54.840 -0.699 0.000 0.807 179 L CB 1.061 42.227 42.059 -1.489 0.000 1.192 179 L HN 0.581 nan 8.230 nan 0.000 0.425 180 T N 6.538 120.966 114.554 -0.210 0.000 2.812 180 T HA 0.670 5.051 4.350 0.051 0.000 0.282 180 T C -0.493 174.163 174.700 -0.073 0.000 0.990 180 T CA -0.364 61.658 62.100 -0.130 0.000 0.960 180 T CB 0.930 69.745 68.868 -0.088 0.000 0.948 180 T HN 0.456 nan 8.240 nan 0.000 0.438 181 L N 1.796 122.991 121.223 -0.047 0.000 2.327 181 L HA 0.653 5.024 4.340 0.051 0.000 0.258 181 L C 0.576 177.458 176.870 0.019 0.000 1.024 181 L CA -1.270 53.586 54.840 0.028 0.000 0.825 181 L CB 2.240 44.382 42.059 0.138 0.000 1.386 181 L HN 0.688 nan 8.230 nan 0.000 0.417 182 S N -0.589 115.141 115.700 0.049 0.000 2.603 182 S HA 0.138 4.639 4.470 0.051 0.000 0.268 182 S C 0.792 175.435 174.600 0.073 0.000 1.317 182 S CA -0.485 57.737 58.200 0.038 0.000 1.012 182 S CB 1.440 64.663 63.200 0.040 0.000 0.926 182 S HN 0.764 nan 8.310 nan 0.000 0.539 183 K N 1.108 121.538 120.400 0.051 0.000 2.063 183 K HA -0.177 4.174 4.320 0.051 0.000 0.208 183 K C 2.195 178.874 176.600 0.131 0.000 1.048 183 K CA 1.441 57.782 56.287 0.092 0.000 0.928 183 K CB -0.908 31.623 32.500 0.052 0.000 0.713 183 K HN 0.780 nan 8.250 nan 0.000 0.442 184 A N 1.664 124.533 122.820 0.081 0.000 1.865 184 A HA -0.221 4.129 4.320 0.051 0.000 0.217 184 A C 1.724 179.349 177.584 0.067 0.000 1.191 184 A CA 2.186 54.259 52.037 0.060 0.000 0.623 184 A CB -0.745 18.276 19.000 0.036 0.000 0.826 184 A HN 0.427 nan 8.150 nan 0.000 0.444 185 D N -1.894 118.566 120.400 0.100 0.000 2.117 185 D HA -0.144 4.527 4.640 0.051 0.000 0.197 185 D C 1.695 178.126 176.300 0.219 0.000 0.987 185 D CA 1.512 55.590 54.000 0.129 0.000 0.829 185 D CB -0.500 40.399 40.800 0.165 0.000 0.961 185 D HN 0.582 nan 8.370 nan 0.000 0.460 186 Y N 1.890 122.272 120.300 0.136 0.000 2.165 186 Y HA -0.175 4.406 4.550 0.052 0.000 0.286 186 Y C 1.694 177.701 175.900 0.179 0.000 1.155 186 Y CA 1.605 59.821 58.100 0.194 0.000 1.164 186 Y CB -0.099 38.385 38.460 0.039 0.000 0.978 186 Y HN 0.017 nan 8.280 nan 0.000 0.513 187 E N -0.201 120.034 120.200 0.058 0.000 2.516 187 E HA -0.106 4.274 4.350 0.051 0.000 0.199 187 E C 1.357 177.892 176.600 -0.108 0.000 1.069 187 E CA 0.522 56.890 56.400 -0.054 0.000 0.876 187 E CB -0.053 29.664 29.700 0.028 0.000 0.843 187 E HN 0.534 nan 8.360 nan 0.000 0.530 188 K N 0.231 120.519 120.400 -0.186 0.000 2.404 188 K HA 0.089 4.440 4.320 0.051 0.000 0.194 188 K C 0.208 176.450 176.600 -0.598 0.000 1.023 188 K CA 0.278 56.341 56.287 -0.373 0.000 1.094 188 K CB 0.387 32.613 32.500 -0.457 0.000 0.841 188 K HN 0.099 nan 8.250 nan 0.000 0.523 189 H N -0.713 118.339 119.070 -0.030 0.000 2.894 189 H HA 0.231 4.818 4.556 0.052 0.000 0.368 189 H C 0.251 175.548 175.328 -0.052 0.000 1.181 189 H CA -0.622 55.378 56.048 -0.081 0.000 1.146 189 H CB 2.298 31.951 29.762 -0.182 0.000 1.839 189 H HN -0.197 nan 8.280 nan 0.000 0.557 190 K N 0.573 120.994 120.400 0.035 0.000 2.274 190 K HA 0.209 4.560 4.320 0.051 0.000 0.219 190 K C -0.171 176.433 176.600 0.007 0.000 1.058 190 K CA 0.258 56.563 56.287 0.030 0.000 0.920 190 K CB 0.559 33.062 32.500 0.004 0.000 1.124 190 K HN 0.199 nan 8.250 nan 0.000 0.464 191 V N 2.925 122.752 119.914 -0.145 0.000 2.432 191 V HA 0.184 4.335 4.120 0.051 0.000 0.271 191 V C -1.038 174.794 176.094 -0.435 0.000 1.046 191 V CA -0.322 61.859 62.300 -0.198 0.000 0.945 191 V CB 0.344 32.078 31.823 -0.148 0.000 0.992 191 V HN 0.170 nan 8.190 nan 0.000 0.471 192 Y N 3.063 123.106 120.300 -0.428 0.000 2.328 192 Y HA 0.750 5.331 4.550 0.051 0.000 0.336 192 Y C 0.301 176.049 175.900 -0.252 0.000 0.960 192 Y CA -0.414 57.472 58.100 -0.356 0.000 1.134 192 Y CB 2.018 40.143 38.460 -0.558 0.000 1.166 192 Y HN 0.763 nan 8.280 nan 0.000 0.464 193 A N 1.751 124.625 122.820 0.090 0.000 2.515 193 A HA 0.792 5.143 4.320 0.051 0.000 0.298 193 A C -1.182 176.369 177.584 -0.056 0.000 1.059 193 A CA -0.806 51.251 52.037 0.033 0.000 0.698 193 A CB 0.612 19.580 19.000 -0.052 0.000 1.289 193 A HN 0.926 nan 8.150 nan 0.000 0.404 194 c N 0.530 118.943 118.600 -0.312 0.000 2.345 194 c HA 0.841 5.442 4.570 0.051 0.000 0.323 194 c C -0.459 173.405 174.090 -0.377 0.000 1.276 194 c CA -0.760 55.167 56.329 -0.669 0.000 1.543 194 c CB 0.414 42.222 42.510 -1.171 0.000 2.211 194 c HN 0.818 nan 8.230 nan 0.000 0.493 195 E N 2.027 122.035 120.200 -0.319 0.000 2.156 195 E HA 0.568 4.949 4.350 0.051 0.000 0.279 195 E C -0.969 175.498 176.600 -0.221 0.000 0.965 195 E CA -0.511 55.761 56.400 -0.213 0.000 0.789 195 E CB 2.266 31.877 29.700 -0.149 0.000 1.098 195 E HN 0.619 nan 8.360 nan 0.000 0.397 196 V N 2.664 122.462 119.914 -0.193 0.000 2.448 196 V HA 0.339 4.490 4.120 0.051 0.000 0.295 196 V C 0.107 176.119 176.094 -0.136 0.000 1.025 196 V CA -0.649 61.539 62.300 -0.187 0.000 0.859 196 V CB 1.740 33.431 31.823 -0.221 0.000 0.988 196 V HN 0.814 nan 8.190 nan 0.000 0.431 197 T N 1.322 115.808 114.554 -0.113 0.000 2.829 197 T HA 0.810 5.190 4.350 0.051 0.000 0.280 197 T C -0.895 173.787 174.700 -0.030 0.000 0.999 197 T CA -0.651 61.407 62.100 -0.071 0.000 0.983 197 T CB 1.785 70.612 68.868 -0.069 0.000 0.968 197 T HN 0.887 nan 8.240 nan 0.000 0.446 198 H N 0.159 119.149 119.070 -0.134 0.000 3.068 198 H HA 0.328 4.914 4.556 0.050 0.000 0.342 198 H C 0.710 175.992 175.328 -0.076 0.000 1.284 198 H CA -0.542 55.427 56.048 -0.133 0.000 1.181 198 H CB 2.035 31.680 29.762 -0.195 0.000 1.898 198 H HN 0.674 nan 8.280 nan 0.000 0.540 199 Q N 2.037 121.416 119.800 -0.702 0.000 2.181 199 Q HA -0.088 4.283 4.340 0.051 0.000 0.205 199 Q C 1.376 177.285 176.000 -0.150 0.000 0.980 199 Q CA 1.923 57.496 55.803 -0.383 0.000 0.862 199 Q CB -0.282 28.214 28.738 -0.403 0.000 0.905 199 Q HN 0.859 nan 8.270 nan 0.000 0.429 200 G N -0.195 108.620 108.800 0.025 0.000 2.813 200 G HA2 0.091 4.082 3.960 0.051 0.000 0.209 200 G HA3 0.091 4.082 3.960 0.051 0.000 0.209 200 G C 0.242 175.212 174.900 0.118 0.000 1.150 200 G CA -0.164 45.049 45.100 0.189 0.000 0.785 200 G HN 0.157 nan 8.290 nan 0.000 0.535 201 L N 1.652 122.925 121.223 0.083 0.000 2.280 201 L HA 0.214 4.584 4.340 0.051 0.000 0.287 201 L C 1.713 178.580 176.870 -0.004 0.000 1.023 201 L CA -0.533 54.323 54.840 0.025 0.000 0.819 201 L CB 1.923 43.986 42.059 0.007 0.000 1.212 201 L HN 0.173 nan 8.230 nan 0.000 0.420 202 S N 0.771 116.466 115.700 -0.008 0.000 2.419 202 S HA -0.066 4.435 4.470 0.051 0.000 0.233 202 S C 0.709 175.295 174.600 -0.023 0.000 1.016 202 S CA 0.625 58.816 58.200 -0.015 0.000 0.974 202 S CB -0.205 62.988 63.200 -0.012 0.000 0.786 202 S HN 0.702 nan 8.310 nan 0.000 0.492 203 S N 0.530 116.213 115.700 -0.028 0.000 2.556 203 S HA 0.641 5.142 4.470 0.051 0.000 0.271 203 S C -3.377 171.196 174.600 -0.045 0.000 1.135 203 S CA -1.671 56.508 58.200 -0.035 0.000 0.858 203 S CB 1.307 64.487 63.200 -0.034 0.000 1.114 203 S HN 0.145 nan 8.310 nan 0.000 0.468 204 P HA 0.189 nan 4.420 nan 0.000 0.266 204 P C -0.835 176.419 177.300 -0.077 0.000 1.193 204 P CA -0.203 62.856 63.100 -0.068 0.000 0.770 204 P CB 0.396 32.054 31.700 -0.070 0.000 0.836 205 V N 3.405 123.260 119.914 -0.098 0.000 2.435 205 V HA 0.340 4.491 4.120 0.051 0.000 0.290 205 V C 0.415 176.434 176.094 -0.125 0.000 1.030 205 V CA -0.086 62.150 62.300 -0.108 0.000 0.881 205 V CB 1.787 33.535 31.823 -0.126 0.000 0.983 205 V HN 0.598 nan 8.190 nan 0.000 0.445 206 T N 5.368 119.857 114.554 -0.109 0.000 2.812 206 T HA 0.476 4.857 4.350 0.051 0.000 0.282 206 T C -0.519 174.124 174.700 -0.095 0.000 0.990 206 T CA -0.761 61.272 62.100 -0.112 0.000 0.960 206 T CB 1.221 70.035 68.868 -0.090 0.000 0.948 206 T HN 0.376 nan 8.240 nan 0.000 0.438 207 K N 2.567 122.906 120.400 -0.101 0.000 2.292 207 K HA 0.729 5.080 4.320 0.051 0.000 0.257 207 K C -0.419 176.185 176.600 0.006 0.000 0.940 207 K CA -0.544 55.713 56.287 -0.050 0.000 0.811 207 K CB 2.026 34.484 32.500 -0.070 0.000 1.120 207 K HN 0.861 nan 8.250 nan 0.000 0.428 208 S N 1.537 117.275 115.700 0.063 0.000 2.656 208 S HA 0.836 5.337 4.470 0.051 0.000 0.273 208 S C -0.954 173.770 174.600 0.207 0.000 1.168 208 S CA -0.883 57.362 58.200 0.076 0.000 0.817 208 S CB 1.404 64.593 63.200 -0.018 0.000 1.146 208 S HN 0.487 nan 8.310 nan 0.000 0.475 209 F N -1.339 118.696 119.950 0.142 0.000 2.713 209 F HA 0.667 5.225 4.527 0.051 0.000 0.311 209 F C -1.636 174.263 175.800 0.164 0.000 1.141 209 F CA -1.072 57.006 58.000 0.130 0.000 0.939 209 F CB 0.882 39.961 39.000 0.131 0.000 1.325 209 F HN 0.526 nan 8.300 nan 0.000 0.453 210 N N 2.123 121.037 118.700 0.357 0.000 2.425 210 N HA 0.255 5.026 4.740 0.051 0.000 0.268 210 N C 0.790 176.531 175.510 0.384 0.000 0.991 210 N CA -0.537 52.659 53.050 0.243 0.000 0.931 210 N CB 2.264 40.839 38.487 0.147 0.000 1.130 210 N HN 0.894 nan 8.380 nan 0.000 0.493 211 R N 2.592 123.292 120.500 0.332 0.000 2.112 211 R HA -0.175 4.196 4.340 0.051 0.000 0.242 211 R C 1.688 178.095 176.300 0.179 0.000 1.137 211 R CA 2.286 58.550 56.100 0.272 0.000 0.944 211 R CB -0.581 29.698 30.300 -0.036 0.000 0.857 211 R HN 0.666 nan 8.270 nan 0.000 0.435 212 G N -0.043 108.826 108.800 0.116 0.000 2.479 212 G HA2 -0.228 3.762 3.960 0.051 0.000 0.220 212 G HA3 -0.228 3.762 3.960 0.051 0.000 0.220 212 G C 0.762 175.717 174.900 0.092 0.000 1.115 212 G CA 0.861 46.012 45.100 0.084 0.000 0.757 212 G HN 0.555 nan 8.290 nan 0.000 0.560 213 E N -1.179 119.094 120.200 0.122 0.000 2.481 213 E HA 0.225 4.606 4.350 0.051 0.000 0.198 213 E C 0.071 176.729 176.600 0.098 0.000 1.027 213 E CA -0.471 55.991 56.400 0.103 0.000 0.900 213 E CB 0.458 30.222 29.700 0.108 0.000 0.993 213 E HN 0.316 nan 8.360 nan 0.000 0.482 214 C N 0.000 119.367 119.300 0.112 0.000 2.653 214 C HA 0.000 4.491 4.460 0.051 0.000 0.325 214 C CA 0.000 59.041 59.018 0.038 0.000 1.963 214 C CB 0.000 27.701 27.740 -0.064 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568