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 3l2y_1_E DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 T N 0.675 115.230 114.554 0.003 0.000 2.867 2 T HA 0.373 4.723 4.350 -0.000 0.000 0.282 2 T C -0.533 174.130 174.700 -0.062 0.000 1.000 2 T CA -0.641 61.458 62.100 -0.002 0.000 1.042 2 T CB 1.041 69.964 68.868 0.090 0.000 0.973 2 T HN 0.336 nan 8.240 nan 0.000 0.465 3 D N 3.056 123.410 120.400 -0.077 0.000 2.393 3 D HA 0.117 4.757 4.640 -0.000 0.000 0.232 3 D C 0.658 176.842 176.300 -0.193 0.000 1.192 3 D CA -0.470 53.462 54.000 -0.114 0.000 0.882 3 D CB 0.575 41.337 40.800 -0.064 0.000 1.038 3 D HN 0.245 nan 8.370 nan 0.000 0.499 4 M N 1.486 120.841 119.600 -0.407 0.000 2.628 4 M HA 0.036 4.516 4.480 -0.000 0.000 0.232 4 M C 0.555 176.716 176.300 -0.231 0.000 1.128 4 M CA 0.022 54.949 55.300 -0.622 0.000 1.040 4 M CB -0.998 30.600 32.600 -1.669 0.000 1.608 4 M HN 0.141 nan 8.290 nan 0.000 0.507 5 S N 1.679 117.356 115.700 -0.039 0.000 2.626 5 S HA -0.029 4.441 4.470 -0.000 0.000 0.303 5 S C 1.248 175.923 174.600 0.125 0.000 1.256 5 S CA 0.486 58.773 58.200 0.145 0.000 1.069 5 S CB 0.131 63.372 63.200 0.069 0.000 0.807 5 S HN 0.513 nan 8.310 nan 0.000 0.500 6 R N 1.027 121.641 120.500 0.190 0.000 3.954 6 R HA -0.157 4.183 4.340 -0.000 0.000 0.422 6 R C -0.999 175.315 176.300 0.024 0.000 1.091 6 R CA 1.657 57.801 56.100 0.074 0.000 1.168 6 R CB -2.027 28.286 30.300 0.021 0.000 1.752 6 R HN 0.704 nan 8.270 nan 0.000 0.547 7 K N -0.736 119.734 120.400 0.116 0.000 2.340 7 K HA 0.861 5.181 4.320 -0.000 0.000 0.244 7 K C -0.857 175.827 176.600 0.139 0.000 0.973 7 K CA -0.458 55.843 56.287 0.025 0.000 0.828 7 K CB 2.161 34.618 32.500 -0.072 0.000 1.226 7 K HN 0.172 nan 8.250 nan 0.000 0.437 8 A N 1.222 124.033 122.820 -0.016 0.000 2.515 8 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 8 A C -1.543 176.013 177.584 -0.046 0.000 1.094 8 A CA -0.707 51.369 52.037 0.065 0.000 0.718 8 A CB 0.584 19.581 19.000 -0.004 0.000 1.307 8 A HN 0.488 nan 8.150 nan 0.000 0.408 9 F N 0.613 120.722 119.950 0.265 0.000 2.396 9 F HA 0.503 5.030 4.527 -0.000 0.000 0.343 9 F C 0.330 176.138 175.800 0.013 0.000 1.104 9 F CA -0.410 57.618 58.000 0.047 0.000 1.161 9 F CB 1.626 40.647 39.000 0.035 0.000 1.146 9 F HN 0.201 nan 8.300 nan 0.000 0.522 10 V N 4.560 124.503 119.914 0.048 0.000 2.448 10 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 10 V C -0.733 175.292 176.094 -0.116 0.000 1.025 10 V CA -0.885 61.466 62.300 0.085 0.000 0.859 10 V CB 1.261 33.171 31.823 0.145 0.000 0.988 10 V HN 0.476 nan 8.190 nan 0.000 0.431 11 F N 5.713 125.770 119.950 0.178 0.000 2.363 11 F HA 0.407 4.934 4.527 -0.000 0.000 0.366 11 F C -1.706 174.157 175.800 0.105 0.000 1.083 11 F CA -2.013 56.061 58.000 0.123 0.000 1.176 11 F CB 1.379 40.422 39.000 0.071 0.000 1.432 11 F HN 0.375 nan 8.300 nan 0.000 0.482 12 P HA -0.106 nan 4.420 nan 0.000 0.219 12 P C -0.483 176.889 177.300 0.119 0.000 1.150 12 P CA 1.287 64.484 63.100 0.160 0.000 0.814 12 P CB 0.196 31.993 31.700 0.162 0.000 0.787 13 K N -1.251 119.232 120.400 0.138 0.000 2.512 13 K HA 0.408 4.728 4.320 -0.000 0.000 0.263 13 K C -0.736 175.919 176.600 0.092 0.000 0.966 13 K CA -1.090 55.253 56.287 0.093 0.000 0.851 13 K CB 1.541 34.087 32.500 0.077 0.000 1.395 13 K HN -0.279 nan 8.250 nan 0.000 0.440 14 E N 1.431 121.668 120.200 0.062 0.000 2.480 14 E HA 0.040 4.390 4.350 -0.000 0.000 0.258 14 E C -0.860 175.780 176.600 0.066 0.000 0.984 14 E CA 0.279 56.711 56.400 0.053 0.000 0.930 14 E CB 0.481 30.206 29.700 0.042 0.000 0.936 14 E HN 0.663 nan 8.360 nan 0.000 0.466 15 S N 2.697 118.437 115.700 0.067 0.000 2.656 15 S HA 0.240 4.710 4.470 -0.000 0.000 0.273 15 S C -0.339 174.309 174.600 0.080 0.000 1.168 15 S CA -0.751 57.496 58.200 0.078 0.000 0.817 15 S CB 1.561 64.818 63.200 0.095 0.000 1.146 15 S HN 0.511 nan 8.310 nan 0.000 0.475 16 D N -0.852 119.612 120.400 0.107 0.000 2.474 16 D HA 0.320 4.960 4.640 -0.000 0.000 0.213 16 D C 0.902 177.337 176.300 0.225 0.000 1.120 16 D CA 0.654 54.743 54.000 0.148 0.000 0.836 16 D CB 0.686 41.565 40.800 0.132 0.000 1.019 16 D HN 0.600 nan 8.370 nan 0.000 0.507 17 T N -1.705 112.962 114.554 0.188 0.000 2.993 17 T HA 0.208 4.558 4.350 -0.000 0.000 0.260 17 T C 0.364 175.207 174.700 0.238 0.000 0.939 17 T CA -0.229 62.020 62.100 0.249 0.000 0.886 17 T CB 0.732 69.696 68.868 0.160 0.000 1.209 17 T HN -0.164 nan 8.240 nan 0.000 0.518 18 S N 2.641 118.439 115.700 0.164 0.000 2.475 18 S HA 0.695 5.165 4.470 -0.000 0.000 0.281 18 S C -0.902 173.844 174.600 0.243 0.000 1.198 18 S CA -0.746 57.538 58.200 0.140 0.000 1.063 18 S CB 0.282 63.586 63.200 0.174 0.000 0.972 18 S HN 0.575 nan 8.310 nan 0.000 0.486 19 Y N -0.636 119.691 120.300 0.045 0.000 2.741 19 Y HA 0.697 5.246 4.550 -0.000 0.000 0.339 19 Y C -1.902 173.990 175.900 -0.012 0.000 1.226 19 Y CA -1.410 56.704 58.100 0.024 0.000 1.072 19 Y CB 0.494 38.763 38.460 -0.318 0.000 1.331 19 Y HN 0.280 nan 8.280 nan 0.000 0.453 20 V N 1.726 121.703 119.914 0.106 0.000 2.604 20 V HA 0.634 4.754 4.120 -0.000 0.000 0.305 20 V C -0.615 175.541 176.094 0.103 0.000 1.043 20 V CA -0.649 61.588 62.300 -0.105 0.000 0.888 20 V CB 1.703 33.253 31.823 -0.455 0.000 0.995 20 V HN 0.819 nan 8.190 nan 0.000 0.429 21 S N 4.376 120.136 115.700 0.100 0.000 2.433 21 S HA 0.704 5.174 4.470 -0.000 0.000 0.310 21 S C -0.900 173.772 174.600 0.119 0.000 1.097 21 S CA -0.492 57.785 58.200 0.128 0.000 1.103 21 S CB 0.551 63.843 63.200 0.153 0.000 0.992 21 S HN 0.440 nan 8.310 nan 0.000 0.469 22 L N 5.546 126.832 121.223 0.106 0.000 2.289 22 L HA 0.560 4.900 4.340 -0.000 0.000 0.285 22 L C -0.024 176.909 176.870 0.104 0.000 1.049 22 L CA -0.161 54.776 54.840 0.162 0.000 0.804 22 L CB 1.355 43.542 42.059 0.213 0.000 1.195 22 L HN 0.540 nan 8.230 nan 0.000 0.428 23 K N 3.273 123.743 120.400 0.117 0.000 2.265 23 K HA 0.732 5.052 4.320 -0.000 0.000 0.267 23 K C -0.642 176.014 176.600 0.094 0.000 0.994 23 K CA -0.392 55.942 56.287 0.078 0.000 0.860 23 K CB 1.874 34.411 32.500 0.061 0.000 1.099 23 K HN 0.595 nan 8.250 nan 0.000 0.448 24 A N 4.006 126.878 122.820 0.086 0.000 2.288 24 A HA 0.527 4.847 4.320 -0.000 0.000 0.320 24 A C -1.999 175.640 177.584 0.091 0.000 1.217 24 A CA -1.376 50.725 52.037 0.107 0.000 0.840 24 A CB 0.622 19.707 19.000 0.142 0.000 1.179 24 A HN 0.378 nan 8.150 nan 0.000 0.504 25 P HA 0.123 nan 4.420 nan 0.000 0.259 25 P C -0.224 177.128 177.300 0.086 0.000 1.480 25 P CA -0.232 62.913 63.100 0.076 0.000 0.842 25 P CB -0.246 31.494 31.700 0.067 0.000 1.513 26 L N 0.316 121.601 121.223 0.103 0.000 2.456 26 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 26 L C 1.494 178.427 176.870 0.104 0.000 1.189 26 L CA 1.029 55.942 54.840 0.120 0.000 0.846 26 L CB 0.311 42.464 42.059 0.156 0.000 1.111 26 L HN -0.029 nan 8.230 nan 0.000 0.475 27 T N 2.564 117.181 114.554 0.104 0.000 3.238 27 T HA 0.181 4.531 4.350 -0.000 0.000 0.242 27 T C 0.515 175.272 174.700 0.095 0.000 0.980 27 T CA -0.131 62.022 62.100 0.088 0.000 1.235 27 T CB 0.171 69.083 68.868 0.073 0.000 1.069 27 T HN 0.375 nan 8.240 nan 0.000 0.407 28 K N 2.974 123.437 120.400 0.105 0.000 2.448 28 K HA 0.267 4.587 4.320 -0.000 0.000 0.278 28 K C -2.497 174.182 176.600 0.132 0.000 1.009 28 K CA -1.526 54.826 56.287 0.109 0.000 0.995 28 K CB 0.576 33.145 32.500 0.115 0.000 0.917 28 K HN 0.348 nan 8.250 nan 0.000 0.481 29 P HA 0.012 nan 4.420 nan 0.000 0.267 29 P C -0.480 176.932 177.300 0.188 0.000 1.200 29 P CA -0.364 62.822 63.100 0.142 0.000 0.772 29 P CB 0.389 32.149 31.700 0.100 0.000 0.855 30 L N 3.491 124.861 121.223 0.245 0.000 2.276 30 L HA 0.221 4.561 4.340 -0.000 0.000 0.286 30 L C 1.397 178.521 176.870 0.424 0.000 1.061 30 L CA 0.609 55.650 54.840 0.336 0.000 0.807 30 L CB 0.400 42.691 42.059 0.387 0.000 1.177 30 L HN 0.338 nan 8.230 nan 0.000 0.429 31 K N 2.364 122.973 120.400 0.348 0.000 2.358 31 K HA 0.592 4.912 4.320 -0.000 0.000 0.200 31 K C -0.298 176.356 176.600 0.091 0.000 1.030 31 K CA 0.050 56.494 56.287 0.263 0.000 1.097 31 K CB 0.842 33.419 32.500 0.129 0.000 0.862 31 K HN 0.674 nan 8.250 nan 0.000 0.534 32 A N 1.134 124.130 122.820 0.295 0.000 2.590 32 A HA 0.605 4.925 4.320 -0.000 0.000 0.294 32 A C -1.729 176.117 177.584 0.436 0.000 1.046 32 A CA -0.914 51.221 52.037 0.164 0.000 0.684 32 A CB 0.759 19.774 19.000 0.025 0.000 1.279 32 A HN 0.180 nan 8.150 nan 0.000 0.415 33 F N -1.541 118.590 119.950 0.301 0.000 2.741 33 F HA 0.868 5.394 4.527 -0.000 0.000 0.311 33 F C -0.798 175.066 175.800 0.107 0.000 1.149 33 F CA -0.608 57.518 58.000 0.210 0.000 0.930 33 F CB 1.215 40.352 39.000 0.228 0.000 1.312 33 F HN 0.537 nan 8.300 nan 0.000 0.450 34 T N 1.928 116.672 114.554 0.317 0.000 2.886 34 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 34 T C -1.482 173.404 174.700 0.309 0.000 1.012 34 T CA -0.693 61.483 62.100 0.127 0.000 0.982 34 T CB 1.935 70.639 68.868 -0.273 0.000 1.018 34 T HN 0.648 nan 8.240 nan 0.000 0.451 35 V N 2.070 122.065 119.914 0.134 0.000 2.588 35 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 35 V C -0.455 175.537 176.094 -0.169 0.000 1.042 35 V CA -0.662 61.611 62.300 -0.045 0.000 0.877 35 V CB 1.687 33.299 31.823 -0.351 0.000 0.996 35 V HN 1.082 nan 8.190 nan 0.000 0.425 36 c N 5.807 124.345 118.600 -0.105 0.000 2.634 36 c HA 0.983 5.553 4.570 -0.000 0.000 0.313 36 c C -0.561 173.371 174.090 -0.263 0.000 1.198 36 c CA -0.723 55.461 56.329 -0.241 0.000 1.605 36 c CB 1.060 43.517 42.510 -0.087 0.000 2.196 36 c HN 0.903 nan 8.230 nan 0.000 0.486 37 L N 0.213 121.164 121.223 -0.454 0.000 2.947 37 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 37 L C -1.207 175.403 176.870 -0.433 0.000 1.004 37 L CA -0.538 54.115 54.840 -0.311 0.000 0.937 37 L CB 0.894 42.875 42.059 -0.131 0.000 1.496 37 L HN 0.692 nan 8.230 nan 0.000 0.409 38 H N 0.235 119.103 119.070 -0.336 0.000 2.492 38 H HA 0.876 5.432 4.556 -0.000 0.000 0.345 38 H C -1.242 173.853 175.328 -0.387 0.000 1.136 38 H CA 0.136 55.812 56.048 -0.621 0.000 1.202 38 H CB 1.787 30.696 29.762 -1.421 0.000 1.524 38 H HN 0.708 nan 8.280 nan 0.000 0.506 39 F N 1.089 120.856 119.950 -0.304 0.000 2.685 39 F HA 0.535 5.062 4.527 -0.000 0.000 0.315 39 F C -2.336 173.559 175.800 0.158 0.000 1.126 39 F CA -1.152 56.846 58.000 -0.004 0.000 0.950 39 F CB 1.484 40.550 39.000 0.109 0.000 1.360 39 F HN 0.420 nan 8.300 nan 0.000 0.469 40 Y N 1.399 121.842 120.300 0.239 0.000 2.298 40 Y HA 0.595 5.145 4.550 -0.000 0.000 0.322 40 Y C -1.305 174.688 175.900 0.155 0.000 1.138 40 Y CA -1.015 57.157 58.100 0.120 0.000 1.127 40 Y CB 1.318 39.964 38.460 0.310 0.000 1.178 40 Y HN 1.091 nan 8.280 nan 0.000 0.428 41 T N 3.784 118.419 114.554 0.136 0.000 2.868 41 T HA 0.418 4.768 4.350 -0.000 0.000 0.306 41 T C -0.251 174.344 174.700 -0.175 0.000 1.224 41 T CA -0.445 61.565 62.100 -0.149 0.000 1.012 41 T CB 1.537 70.222 68.868 -0.305 0.000 1.221 41 T HN 0.681 nan 8.240 nan 0.000 0.499 42 E N 2.044 122.119 120.200 -0.208 0.000 2.465 42 E HA 0.134 4.484 4.350 -0.000 0.000 0.195 42 E C 1.005 177.537 176.600 -0.114 0.000 1.028 42 E CA -0.104 56.218 56.400 -0.131 0.000 0.899 42 E CB 0.276 29.912 29.700 -0.107 0.000 1.032 42 E HN 0.304 nan 8.360 nan 0.000 0.468 43 L N 0.508 121.615 121.223 -0.194 0.000 2.376 43 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 43 L C 2.040 178.937 176.870 0.046 0.000 1.133 43 L CA 1.313 56.088 54.840 -0.108 0.000 0.816 43 L CB -0.466 41.452 42.059 -0.236 0.000 0.933 43 L HN 0.017 nan 8.230 nan 0.000 0.449 44 S N -0.549 115.137 115.700 -0.023 0.000 2.402 44 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 44 S C 2.120 176.832 174.600 0.188 0.000 1.030 44 S CA 1.448 59.627 58.200 -0.035 0.000 1.003 44 S CB -0.400 62.524 63.200 -0.459 0.000 0.813 44 S HN 0.696 nan 8.310 nan 0.000 0.477 45 S N 1.342 117.103 115.700 0.102 0.000 2.414 45 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 45 S C 1.924 176.596 174.600 0.120 0.000 1.022 45 S CA 1.308 59.575 58.200 0.112 0.000 0.958 45 S CB -0.696 62.542 63.200 0.064 0.000 0.797 45 S HN 0.715 nan 8.310 nan 0.000 0.493 46 T N -0.402 114.222 114.554 0.116 0.000 3.018 46 T HA 0.367 4.717 4.350 -0.000 0.000 0.246 46 T C 0.567 175.343 174.700 0.128 0.000 1.026 46 T CA -0.037 62.124 62.100 0.101 0.000 1.081 46 T CB -0.065 68.844 68.868 0.067 0.000 0.970 46 T HN 0.766 nan 8.240 nan 0.000 0.475 47 R N -0.756 119.852 120.500 0.181 0.000 2.826 47 R HA 0.658 4.998 4.340 -0.000 0.000 0.269 47 R C -0.307 176.170 176.300 0.294 0.000 1.031 47 R CA -0.906 55.312 56.100 0.198 0.000 0.900 47 R CB 0.272 30.664 30.300 0.153 0.000 1.318 47 R HN 0.092 nan 8.270 nan 0.000 0.447 48 G N -0.491 108.450 108.800 0.235 0.000 2.528 48 G HA2 0.603 4.563 3.960 -0.000 0.000 0.289 48 G HA3 0.603 4.563 3.960 -0.000 0.000 0.289 48 G C -1.337 173.590 174.900 0.045 0.000 1.192 48 G CA -0.531 44.650 45.100 0.134 0.000 0.921 48 G HN 0.704 nan 8.290 nan 0.000 0.512 49 Y N -2.123 117.838 120.300 -0.565 0.000 2.604 49 Y HA 0.667 5.217 4.550 -0.000 0.000 0.331 49 Y C -0.367 174.971 175.900 -0.937 0.000 1.158 49 Y CA -1.451 56.327 58.100 -0.537 0.000 1.056 49 Y CB 1.030 39.338 38.460 -0.254 0.000 1.330 49 Y HN 0.624 nan 8.280 nan 0.000 0.457 50 S N 1.753 117.327 115.700 -0.209 0.000 2.513 50 S HA 0.488 4.958 4.470 -0.000 0.000 0.276 50 S C 0.235 174.839 174.600 0.008 0.000 1.254 50 S CA -0.498 57.702 58.200 -0.000 0.000 1.053 50 S CB 0.224 63.543 63.200 0.199 0.000 0.958 50 S HN 0.734 nan 8.310 nan 0.000 0.491 51 I N 3.268 123.854 120.570 0.025 0.000 2.556 51 I HA 0.316 4.485 4.170 -0.000 0.000 0.251 51 I C -0.019 176.196 176.117 0.163 0.000 1.105 51 I CA 0.356 61.649 61.300 -0.012 0.000 1.436 51 I CB 0.216 38.131 38.000 -0.142 0.000 1.139 51 I HN 0.627 nan 8.210 nan 0.000 0.438 52 F N 0.635 120.622 119.950 0.063 0.000 2.730 52 F HA 0.435 4.962 4.527 -0.000 0.000 0.335 52 F C -0.542 175.328 175.800 0.117 0.000 1.212 52 F CA -0.625 57.432 58.000 0.094 0.000 1.016 52 F CB 1.490 40.557 39.000 0.112 0.000 1.290 52 F HN -0.360 nan 8.300 nan 0.000 0.495 53 S N 5.980 121.520 115.700 -0.266 0.000 2.438 53 S HA 0.459 4.929 4.470 -0.000 0.000 0.316 53 S C -1.746 172.679 174.600 -0.292 0.000 1.084 53 S CA -0.281 57.818 58.200 -0.169 0.000 1.107 53 S CB 0.452 63.598 63.200 -0.090 0.000 0.981 53 S HN 0.589 nan 8.310 nan 0.000 0.466 54 Y N 4.454 124.589 120.300 -0.276 0.000 2.376 54 Y HA 0.655 5.205 4.550 -0.000 0.000 0.326 54 Y C -0.352 175.477 175.900 -0.118 0.000 0.970 54 Y CA -0.581 57.381 58.100 -0.229 0.000 1.248 54 Y CB 0.803 39.189 38.460 -0.124 0.000 1.117 54 Y HN 0.784 nan 8.280 nan 0.000 0.476 55 A N 4.047 126.763 122.820 -0.173 0.000 2.356 55 A HA 0.854 5.174 4.320 -0.000 0.000 0.323 55 A C -0.563 177.039 177.584 0.031 0.000 1.119 55 A CA -0.583 51.425 52.037 -0.048 0.000 0.790 55 A CB 1.387 20.333 19.000 -0.090 0.000 1.273 55 A HN 0.632 nan 8.150 nan 0.000 0.452 56 T N 0.623 115.299 114.554 0.203 0.000 2.942 56 T HA 0.311 4.661 4.350 -0.000 0.000 0.289 56 T C 1.025 175.899 174.700 0.290 0.000 1.044 56 T CA -0.734 61.535 62.100 0.282 0.000 1.023 56 T CB 1.357 70.329 68.868 0.173 0.000 1.123 56 T HN 0.604 nan 8.240 nan 0.000 0.512 57 K N 1.080 121.486 120.400 0.011 0.000 2.152 57 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 57 K C 1.886 178.472 176.600 -0.023 0.000 1.048 57 K CA 1.286 57.480 56.287 -0.154 0.000 0.933 57 K CB 0.040 32.329 32.500 -0.353 0.000 0.721 57 K HN 0.409 nan 8.250 nan 0.000 0.447 58 R N 0.209 120.715 120.500 0.011 0.000 2.189 58 R HA 0.016 4.356 4.340 -0.000 0.000 0.203 58 R C 0.622 176.951 176.300 0.049 0.000 1.012 58 R CA 0.331 56.445 56.100 0.024 0.000 1.015 58 R CB 0.256 30.573 30.300 0.029 0.000 0.938 58 R HN 0.011 nan 8.270 nan 0.000 0.472 59 Q N 0.733 120.579 119.800 0.077 0.000 2.269 59 Q HA 0.037 4.377 4.340 -0.000 0.000 0.263 59 Q C -0.540 175.501 176.000 0.068 0.000 0.983 59 Q CA -0.419 55.424 55.803 0.067 0.000 0.777 59 Q CB 1.512 30.303 28.738 0.088 0.000 1.273 59 Q HN 0.091 nan 8.270 nan 0.000 0.440 60 D N 2.245 122.664 120.400 0.033 0.000 2.269 60 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 60 D C -0.390 175.912 176.300 0.005 0.000 0.963 60 D CA 0.630 54.640 54.000 0.017 0.000 0.864 60 D CB 0.256 41.051 40.800 -0.008 0.000 0.936 60 D HN 0.383 nan 8.370 nan 0.000 0.505 61 N N 0.508 119.202 118.700 -0.010 0.000 2.806 61 N HA 0.083 4.823 4.740 -0.000 0.000 0.315 61 N C 0.590 176.074 175.510 -0.043 0.000 1.738 61 N CA -0.204 52.825 53.050 -0.035 0.000 0.993 61 N CB 1.193 39.628 38.487 -0.087 0.000 1.324 61 N HN 0.130 nan 8.380 nan 0.000 0.493 62 E N 0.747 120.974 120.200 0.045 0.000 2.047 62 E HA 0.111 4.461 4.350 -0.000 0.000 0.191 62 E C -0.233 176.308 176.600 -0.098 0.000 0.987 62 E CA 1.243 57.677 56.400 0.057 0.000 0.799 62 E CB 0.298 30.160 29.700 0.270 0.000 0.752 62 E HN 0.382 nan 8.360 nan 0.000 0.449 63 I N 0.990 121.529 120.570 -0.051 0.000 2.500 63 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 63 I C -1.463 174.681 176.117 0.045 0.000 1.063 63 I CA -1.044 60.156 61.300 -0.168 0.000 1.062 63 I CB 2.053 39.805 38.000 -0.414 0.000 1.223 63 I HN -0.022 nan 8.210 nan 0.000 0.435 64 L N 8.301 129.522 121.223 -0.004 0.000 2.441 64 L HA 0.605 4.945 4.340 -0.000 0.000 0.270 64 L C -1.164 175.870 176.870 0.272 0.000 0.973 64 L CA -0.095 54.831 54.840 0.142 0.000 0.842 64 L CB 1.528 43.617 42.059 0.051 0.000 1.239 64 L HN 0.415 nan 8.230 nan 0.000 0.406 65 I N 5.433 126.268 120.570 0.441 0.000 2.315 65 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 65 I C -0.953 175.426 176.117 0.437 0.000 1.006 65 I CA -0.286 61.323 61.300 0.515 0.000 1.265 65 I CB 1.048 39.333 38.000 0.474 0.000 1.387 65 I HN 0.545 nan 8.210 nan 0.000 0.475 66 F N 6.735 126.824 119.950 0.232 0.000 2.601 66 F HA 0.436 4.963 4.527 -0.000 0.000 0.309 66 F C -1.468 174.364 175.800 0.052 0.000 1.089 66 F CA -0.731 57.320 58.000 0.085 0.000 0.940 66 F CB 2.300 41.317 39.000 0.028 0.000 1.273 66 F HN 0.443 nan 8.300 nan 0.000 0.450 67 W N 6.377 127.158 121.300 -0.866 0.000 2.314 67 W HA 0.515 5.175 4.660 -0.000 0.000 0.310 67 W C -1.196 174.958 176.519 -0.608 0.000 1.075 67 W CA -0.713 56.162 57.345 -0.784 0.000 1.253 67 W CB 1.648 30.285 29.460 -1.372 0.000 1.238 67 W HN 0.657 nan 8.180 nan 0.000 0.440 68 S N 5.313 120.649 115.700 -0.606 0.000 2.462 68 S HA 0.298 4.768 4.470 -0.000 0.000 0.294 68 S C -0.278 174.017 174.600 -0.509 0.000 1.144 68 S CA -0.794 57.258 58.200 -0.246 0.000 1.088 68 S CB 2.105 65.292 63.200 -0.021 0.000 1.009 68 S HN 0.554 nan 8.310 nan 0.000 0.484 69 K N 1.616 121.936 120.400 -0.134 0.000 2.489 69 K HA -0.049 4.271 4.320 -0.000 0.000 0.278 69 K C -0.437 176.121 176.600 -0.071 0.000 1.000 69 K CA 0.660 56.952 56.287 0.008 0.000 1.012 69 K CB -0.048 32.520 32.500 0.114 0.000 0.903 69 K HN 0.781 nan 8.250 nan 0.000 0.485 70 D N 2.112 122.513 120.400 0.000 0.000 3.059 70 D HA -0.233 4.407 4.640 -0.000 0.000 0.220 70 D C 0.474 176.698 176.300 -0.126 0.000 1.169 70 D CA 1.453 55.442 54.000 -0.017 0.000 0.902 70 D CB -0.942 39.862 40.800 0.006 0.000 1.116 70 D HN 0.576 nan 8.370 nan 0.000 0.417 71 I N -1.871 118.517 120.570 -0.304 0.000 3.669 71 I HA 0.431 4.601 4.170 -0.000 0.000 0.255 71 I C 1.524 177.339 176.117 -0.503 0.000 1.144 71 I CA 0.549 61.650 61.300 -0.332 0.000 1.447 71 I CB 0.612 38.431 38.000 -0.302 0.000 1.622 71 I HN 0.221 nan 8.210 nan 0.000 0.435 72 G N -0.123 108.078 108.800 -0.999 0.000 2.291 72 G HA2 0.029 3.989 3.960 -0.000 0.000 0.249 72 G HA3 0.029 3.989 3.960 -0.000 0.000 0.249 72 G C -1.747 172.457 174.900 -1.159 0.000 1.340 72 G CA -0.854 43.480 45.100 -1.278 0.000 1.017 72 G HN -0.042 nan 8.290 nan 0.000 0.470 73 Y N 1.237 121.332 120.300 -0.341 0.000 2.377 73 Y HA 0.543 5.093 4.550 -0.000 0.000 0.330 73 Y C 1.112 176.946 175.900 -0.110 0.000 1.108 73 Y CA 0.493 58.518 58.100 -0.124 0.000 1.308 73 Y CB 1.649 39.993 38.460 -0.195 0.000 1.216 73 Y HN 0.617 nan 8.280 nan 0.000 0.518 74 S N 4.895 120.700 115.700 0.175 0.000 2.449 74 S HA 0.584 5.053 4.470 -0.000 0.000 0.310 74 S C -1.336 173.476 174.600 0.354 0.000 1.096 74 S CA -0.587 57.718 58.200 0.176 0.000 1.095 74 S CB 0.294 63.562 63.200 0.112 0.000 1.007 74 S HN 0.454 nan 8.310 nan 0.000 0.474 75 F N 3.734 123.783 119.950 0.165 0.000 2.449 75 F HA 0.620 5.147 4.527 -0.000 0.000 0.342 75 F C -0.428 175.448 175.800 0.127 0.000 1.127 75 F CA -0.277 57.870 58.000 0.246 0.000 0.975 75 F CB 1.902 41.147 39.000 0.407 0.000 1.146 75 F HN 0.605 nan 8.300 nan 0.000 0.444 76 T N 5.833 120.132 114.554 -0.425 0.000 2.812 76 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 76 T C -1.117 173.214 174.700 -0.615 0.000 0.990 76 T CA -0.605 61.247 62.100 -0.414 0.000 0.960 76 T CB 1.568 70.299 68.868 -0.228 0.000 0.948 76 T HN 0.325 nan 8.240 nan 0.000 0.438 77 V N 2.212 121.784 119.914 -0.570 0.000 2.487 77 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 77 V C 0.980 176.713 176.094 -0.600 0.000 1.028 77 V CA -0.474 61.461 62.300 -0.609 0.000 0.860 77 V CB 1.322 32.659 31.823 -0.810 0.000 0.991 77 V HN 1.210 nan 8.190 nan 0.000 0.427 78 G N 3.575 112.053 108.800 -0.536 0.000 2.341 78 G HA2 0.047 4.007 3.960 -0.000 0.000 0.292 78 G HA3 0.047 4.007 3.960 -0.000 0.000 0.292 78 G C 1.245 175.927 174.900 -0.363 0.000 1.021 78 G CA 1.037 45.797 45.100 -0.567 0.000 0.905 78 G HN 2.307 nan 8.290 nan 0.000 0.508 79 G N -2.116 106.534 108.800 -0.250 0.000 2.284 79 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.247 79 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.247 79 G C 0.631 175.420 174.900 -0.185 0.000 1.012 79 G CA 0.715 45.709 45.100 -0.178 0.000 0.618 79 G HN 1.756 nan 8.290 nan 0.000 0.521 80 S N 0.967 116.529 115.700 -0.231 0.000 2.513 80 S HA 0.520 4.990 4.470 -0.000 0.000 0.276 80 S C -0.034 174.460 174.600 -0.176 0.000 1.254 80 S CA -0.217 57.874 58.200 -0.182 0.000 1.053 80 S CB 1.825 64.923 63.200 -0.170 0.000 0.958 80 S HN 0.520 nan 8.310 nan 0.000 0.491 81 E N 3.229 123.350 120.200 -0.133 0.000 2.183 81 E HA 0.594 4.943 4.350 -0.000 0.000 0.271 81 E C -0.795 175.754 176.600 -0.084 0.000 0.919 81 E CA -0.712 55.620 56.400 -0.113 0.000 0.781 81 E CB 0.802 30.431 29.700 -0.119 0.000 1.140 81 E HN 0.689 nan 8.360 nan 0.000 0.402 82 I N 0.374 120.915 120.570 -0.049 0.000 2.892 82 I HA 0.514 4.684 4.170 -0.000 0.000 0.306 82 I C -1.418 174.603 176.117 -0.160 0.000 1.078 82 I CA -1.315 59.916 61.300 -0.115 0.000 1.032 82 I CB 1.379 39.296 38.000 -0.138 0.000 1.229 82 I HN 0.314 nan 8.210 nan 0.000 0.435 83 L N 3.077 124.120 121.223 -0.300 0.000 2.334 83 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 83 L C -1.073 175.469 176.870 -0.547 0.000 1.013 83 L CA -0.084 54.583 54.840 -0.288 0.000 0.816 83 L CB 1.411 43.341 42.059 -0.214 0.000 1.278 83 L HN 0.438 nan 8.230 nan 0.000 0.431 84 F N 0.748 120.577 119.950 -0.200 0.000 2.434 84 F HA 0.387 4.914 4.527 -0.000 0.000 0.367 84 F C 0.462 176.174 175.800 -0.146 0.000 1.093 84 F CA -0.870 57.007 58.000 -0.204 0.000 1.085 84 F CB 1.003 39.762 39.000 -0.401 0.000 1.322 84 F HN 0.393 nan 8.300 nan 0.000 0.452 85 E N 1.499 121.689 120.200 -0.017 0.000 2.442 85 E HA 0.291 4.641 4.350 -0.000 0.000 0.262 85 E C -0.754 175.859 176.600 0.021 0.000 1.004 85 E CA 0.371 56.740 56.400 -0.053 0.000 0.928 85 E CB 0.761 30.430 29.700 -0.051 0.000 0.937 85 E HN 0.270 nan 8.360 nan 0.000 0.446 86 V N 5.600 125.503 119.914 -0.019 0.000 2.498 86 V HA 0.308 4.428 4.120 -0.000 0.000 0.283 86 V C -2.291 173.863 176.094 0.100 0.000 1.015 86 V CA -1.479 60.882 62.300 0.101 0.000 0.867 86 V CB 1.492 33.459 31.823 0.240 0.000 1.025 86 V HN 0.630 nan 8.190 nan 0.000 0.441 87 P HA 0.477 nan 4.420 nan 0.000 0.282 87 P C -0.117 177.243 177.300 0.100 0.000 1.259 87 P CA -0.435 62.712 63.100 0.078 0.000 0.826 87 P CB 0.528 32.255 31.700 0.046 0.000 1.064 88 E N -0.846 119.410 120.200 0.094 0.000 2.246 88 E HA -0.183 4.167 4.350 -0.000 0.000 0.211 88 E C -0.831 175.829 176.600 0.100 0.000 1.278 88 E CA -0.096 56.354 56.400 0.084 0.000 0.694 88 E CB -2.068 27.669 29.700 0.062 0.000 1.166 88 E HN 0.117 nan 8.360 nan 0.000 0.370 89 V N 1.283 121.273 119.914 0.127 0.000 2.763 89 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 89 V C 0.598 176.727 176.094 0.059 0.000 1.059 89 V CA 1.174 63.538 62.300 0.106 0.000 1.138 89 V CB 1.558 33.432 31.823 0.085 0.000 0.940 89 V HN 0.591 nan 8.190 nan 0.000 0.489 90 T N 4.414 118.993 114.554 0.041 0.000 2.925 90 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 90 T C -0.566 174.149 174.700 0.024 0.000 1.021 90 T CA -0.255 61.864 62.100 0.032 0.000 1.042 90 T CB 1.515 70.400 68.868 0.029 0.000 1.037 90 T HN 0.866 nan 8.240 nan 0.000 0.481 91 V N 4.353 124.294 119.914 0.045 0.000 2.313 91 V HA 0.720 4.840 4.120 -0.000 0.000 0.252 91 V C -0.125 176.027 176.094 0.096 0.000 1.112 91 V CA 0.523 62.880 62.300 0.095 0.000 0.984 91 V CB -1.136 30.749 31.823 0.103 0.000 1.157 91 V HN 1.090 nan 8.190 nan 0.000 0.493 92 A N 6.797 129.633 122.820 0.028 0.000 2.586 92 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 92 A C -3.209 174.087 177.584 -0.480 0.000 1.062 92 A CA -1.314 50.574 52.037 -0.248 0.000 0.666 92 A CB 1.414 20.324 19.000 -0.150 0.000 1.281 92 A HN 0.548 nan 8.150 nan 0.000 0.421 93 P HA 0.326 nan 4.420 nan 0.000 0.265 93 P C -0.729 176.368 177.300 -0.340 0.000 1.187 93 P CA 0.139 62.916 63.100 -0.539 0.000 0.766 93 P CB 0.535 32.075 31.700 -0.268 0.000 0.820 94 V N 3.246 122.864 119.914 -0.493 0.000 2.680 94 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 94 V C -0.141 175.683 176.094 -0.450 0.000 1.052 94 V CA -0.531 61.504 62.300 -0.441 0.000 0.908 94 V CB 1.731 33.198 31.823 -0.594 0.000 1.001 94 V HN 0.622 nan 8.190 nan 0.000 0.431 95 H N 5.633 124.435 119.070 -0.447 0.000 2.466 95 H HA 0.676 5.232 4.556 -0.000 0.000 0.338 95 H C -1.052 174.034 175.328 -0.403 0.000 1.091 95 H CA -0.475 55.196 56.048 -0.629 0.000 1.207 95 H CB 1.837 31.166 29.762 -0.722 0.000 1.466 95 H HN 0.759 nan 8.280 nan 0.000 0.493 96 I N 2.012 122.070 120.570 -0.854 0.000 2.689 96 I HA 0.486 4.656 4.170 -0.000 0.000 0.299 96 I C -1.237 174.389 176.117 -0.817 0.000 1.059 96 I CA -0.785 60.085 61.300 -0.717 0.000 1.055 96 I CB 2.077 39.693 38.000 -0.640 0.000 1.243 96 I HN 0.403 nan 8.210 nan 0.000 0.425 97 c N 2.949 121.152 118.600 -0.660 0.000 2.547 97 c HA 0.832 5.402 4.570 -0.000 0.000 0.313 97 c C 0.068 173.792 174.090 -0.610 0.000 1.191 97 c CA -0.077 55.916 56.329 -0.560 0.000 1.474 97 c CB 1.823 44.021 42.510 -0.520 0.000 2.081 97 c HN 0.902 nan 8.230 nan 0.000 0.476 98 T N 1.912 116.155 114.554 -0.519 0.000 2.933 98 T HA 0.791 5.141 4.350 -0.000 0.000 0.305 98 T C -0.855 173.660 174.700 -0.308 0.000 1.092 98 T CA -0.174 61.597 62.100 -0.548 0.000 1.008 98 T CB 1.234 69.662 68.868 -0.732 0.000 1.102 98 T HN 1.011 nan 8.240 nan 0.000 0.469 99 S N 3.261 118.780 115.700 -0.301 0.000 2.588 99 S HA 0.839 5.309 4.470 -0.000 0.000 0.275 99 S C -1.808 172.684 174.600 -0.180 0.000 1.130 99 S CA -0.931 57.111 58.200 -0.264 0.000 0.855 99 S CB 1.777 64.841 63.200 -0.227 0.000 1.116 99 S HN 0.940 nan 8.310 nan 0.000 0.472 100 W N 1.438 122.385 121.300 -0.588 0.000 3.274 100 W HA 0.654 5.314 4.660 -0.000 0.000 0.327 100 W C -1.787 174.572 176.519 -0.267 0.000 1.172 100 W CA -0.355 56.775 57.345 -0.360 0.000 1.217 100 W CB 1.362 30.601 29.460 -0.369 0.000 1.376 100 W HN 0.958 nan 8.180 nan 0.000 0.507 101 E N 3.802 123.401 120.200 -1.002 0.000 2.218 101 E HA 0.246 4.596 4.350 -0.000 0.000 0.263 101 E C 0.183 175.985 176.600 -1.330 0.000 0.879 101 E CA -0.133 55.678 56.400 -0.981 0.000 0.762 101 E CB 2.410 31.846 29.700 -0.441 0.000 1.166 101 E HN 0.459 nan 8.360 nan 0.000 0.415 102 S N 3.489 118.367 115.700 -1.369 0.000 2.356 102 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 102 S C 1.889 176.324 174.600 -0.276 0.000 1.032 102 S CA 1.836 59.618 58.200 -0.697 0.000 1.005 102 S CB -0.216 62.849 63.200 -0.225 0.000 0.867 102 S HN 0.643 nan 8.310 nan 0.000 0.449 103 A N 0.741 123.420 122.820 -0.235 0.000 1.958 103 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 103 A C 2.383 179.908 177.584 -0.097 0.000 1.178 103 A CA 2.623 54.590 52.037 -0.118 0.000 0.642 103 A CB -0.808 18.133 19.000 -0.098 0.000 0.816 103 A HN 0.883 nan 8.150 nan 0.000 0.453 104 S N -4.154 111.459 115.700 -0.145 0.000 2.554 104 S HA 0.430 4.900 4.470 -0.000 0.000 0.227 104 S C 1.481 176.042 174.600 -0.066 0.000 1.050 104 S CA 1.113 59.260 58.200 -0.089 0.000 0.927 104 S CB 0.177 63.324 63.200 -0.088 0.000 0.859 104 S HN 1.992 nan 8.310 nan 0.000 0.494 105 G N 1.633 110.358 108.800 -0.126 0.000 2.179 105 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 105 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 105 G C 0.031 174.954 174.900 0.038 0.000 0.977 105 G CA 0.245 45.346 45.100 0.002 0.000 0.641 105 G HN 0.604 nan 8.290 nan 0.000 0.533 106 I N 1.465 122.006 120.570 -0.048 0.000 2.533 106 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 106 I C 1.106 177.262 176.117 0.065 0.000 1.109 106 I CA -0.190 61.117 61.300 0.013 0.000 1.412 106 I CB 1.016 39.001 38.000 -0.025 0.000 1.396 106 I HN 0.201 nan 8.210 nan 0.000 0.543 107 V N 3.680 123.705 119.914 0.184 0.000 2.630 107 V HA 0.591 4.711 4.120 -0.000 0.000 0.305 107 V C -0.405 175.770 176.094 0.135 0.000 1.046 107 V CA -0.576 61.857 62.300 0.221 0.000 0.934 107 V CB 1.811 33.896 31.823 0.437 0.000 1.003 107 V HN 0.732 nan 8.190 nan 0.000 0.451 108 E N 2.982 123.194 120.200 0.021 0.000 2.212 108 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 108 E C -1.885 174.619 176.600 -0.159 0.000 0.902 108 E CA -0.460 55.932 56.400 -0.014 0.000 0.779 108 E CB 2.886 32.668 29.700 0.137 0.000 1.172 108 E HN 0.737 nan 8.360 nan 0.000 0.409 109 F N 2.304 121.918 119.950 -0.561 0.000 2.539 109 F HA 0.393 4.920 4.527 -0.000 0.000 0.328 109 F C -1.690 173.751 175.800 -0.597 0.000 1.148 109 F CA -0.600 56.945 58.000 -0.759 0.000 0.940 109 F CB 0.927 38.922 39.000 -1.674 0.000 1.194 109 F HN 0.417 nan 8.300 nan 0.000 0.438 110 W N 6.120 127.025 121.300 -0.659 0.000 2.475 110 W HA 0.689 5.349 4.660 -0.000 0.000 0.317 110 W C -1.392 174.837 176.519 -0.483 0.000 1.046 110 W CA -1.062 56.010 57.345 -0.454 0.000 1.215 110 W CB 1.733 30.947 29.460 -0.410 0.000 1.335 110 W HN 0.161 nan 8.180 nan 0.000 0.471 111 V N 4.374 124.203 119.914 -0.141 0.000 2.378 111 V HA 0.197 4.317 4.120 -0.000 0.000 0.288 111 V C -0.186 175.798 176.094 -0.184 0.000 1.016 111 V CA -0.950 61.258 62.300 -0.153 0.000 0.840 111 V CB 1.357 33.162 31.823 -0.031 0.000 0.994 111 V HN 0.668 nan 8.190 nan 0.000 0.431 112 D N 4.474 124.720 120.400 -0.257 0.000 2.723 112 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 112 D C 1.319 176.980 176.300 -1.065 0.000 1.138 112 D CA 1.702 55.408 54.000 -0.490 0.000 0.676 112 D CB -0.999 39.691 40.800 -0.184 0.000 1.069 112 D HN 1.394 nan 8.370 nan 0.000 0.430 113 G N -1.075 107.167 108.800 -0.931 0.000 2.176 113 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 113 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 113 G C 0.198 175.072 174.900 -0.043 0.000 0.979 113 G CA 0.564 45.267 45.100 -0.661 0.000 0.641 113 G HN 0.325 nan 8.290 nan 0.000 0.530 114 K N 1.248 121.598 120.400 -0.082 0.000 2.235 114 K HA 0.513 4.833 4.320 -0.000 0.000 0.266 114 K C -2.741 173.662 176.600 -0.328 0.000 0.980 114 K CA -2.102 54.119 56.287 -0.110 0.000 0.849 114 K CB 2.440 34.863 32.500 -0.128 0.000 1.098 114 K HN 0.119 nan 8.250 nan 0.000 0.445 115 P HA 0.220 nan 4.420 nan 0.000 0.280 115 P C -0.161 176.741 177.300 -0.663 0.000 1.244 115 P CA -0.451 61.822 63.100 -1.380 0.000 0.784 115 P CB 0.718 31.372 31.700 -1.743 0.000 0.913 116 R N 1.523 121.697 120.500 -0.544 0.000 2.583 116 R HA 0.323 4.663 4.340 -0.000 0.000 0.268 116 R C 0.275 176.454 176.300 -0.202 0.000 1.101 116 R CA -1.085 54.868 56.100 -0.246 0.000 1.180 116 R CB 0.148 30.359 30.300 -0.149 0.000 1.128 116 R HN 0.298 nan 8.270 nan 0.000 0.568 117 V N 1.597 121.490 119.914 -0.035 0.000 3.139 117 V HA 0.006 4.126 4.120 -0.000 0.000 0.307 117 V C 0.580 176.706 176.094 0.053 0.000 1.095 117 V CA 0.191 62.479 62.300 -0.020 0.000 1.160 117 V CB 0.454 32.279 31.823 0.004 0.000 1.003 117 V HN 0.543 nan 8.190 nan 0.000 0.489 118 R N 4.156 124.665 120.500 0.015 0.000 2.490 118 R HA 0.465 4.805 4.340 -0.000 0.000 0.280 118 R C -0.484 175.863 176.300 0.078 0.000 1.077 118 R CA -0.277 55.856 56.100 0.055 0.000 1.065 118 R CB 0.812 31.122 30.300 0.015 0.000 1.003 118 R HN 0.678 nan 8.270 nan 0.000 0.470 119 K N 0.191 120.666 120.400 0.124 0.000 2.372 119 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 119 K C -0.888 175.771 176.600 0.097 0.000 1.055 119 K CA -0.803 55.527 56.287 0.072 0.000 0.879 119 K CB 2.134 34.631 32.500 -0.005 0.000 1.384 119 K HN 0.332 nan 8.250 nan 0.000 0.465 120 S N 0.729 116.472 115.700 0.072 0.000 2.482 120 S HA 0.711 5.181 4.470 -0.000 0.000 0.303 120 S C -1.766 172.912 174.600 0.130 0.000 1.091 120 S CA -0.665 57.593 58.200 0.097 0.000 1.057 120 S CB 0.528 63.761 63.200 0.055 0.000 1.031 120 S HN 0.398 nan 8.310 nan 0.000 0.485 121 L N 4.558 125.908 121.223 0.211 0.000 2.676 121 L HA 0.507 4.847 4.340 -0.000 0.000 0.262 121 L C -0.812 176.261 176.870 0.339 0.000 0.932 121 L CA -0.045 54.929 54.840 0.223 0.000 0.932 121 L CB 1.409 43.622 42.059 0.256 0.000 1.355 121 L HN 0.745 nan 8.230 nan 0.000 0.421 122 K N 2.780 123.298 120.400 0.196 0.000 3.451 122 K HA -0.224 4.096 4.320 -0.000 0.000 0.273 122 K C -0.024 176.845 176.600 0.448 0.000 0.944 122 K CA 0.746 57.178 56.287 0.241 0.000 0.734 122 K CB -0.785 31.736 32.500 0.035 0.000 1.437 122 K HN 0.737 nan 8.250 nan 0.000 0.454 123 K N 0.210 120.777 120.400 0.278 0.000 2.451 123 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 123 K C 1.299 178.034 176.600 0.224 0.000 1.020 123 K CA 1.316 57.724 56.287 0.202 0.000 1.008 123 K CB 0.138 32.702 32.500 0.106 0.000 0.917 123 K HN 0.520 nan 8.250 nan 0.000 0.478 124 G N 2.771 111.691 108.800 0.201 0.000 2.205 124 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.261 124 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.261 124 G C -0.059 175.012 174.900 0.285 0.000 0.980 124 G CA 0.554 45.767 45.100 0.189 0.000 0.632 124 G HN 0.728 nan 8.290 nan 0.000 0.533 125 Y N 1.592 122.076 120.300 0.308 0.000 2.335 125 Y HA 0.508 5.058 4.550 -0.000 0.000 0.348 125 Y C 0.600 176.732 175.900 0.386 0.000 1.280 125 Y CA 1.140 59.420 58.100 0.301 0.000 1.504 125 Y CB 1.022 39.645 38.460 0.273 0.000 1.366 125 Y HN 0.092 nan 8.280 nan 0.000 0.621 126 T N 3.633 117.965 114.554 -0.369 0.000 2.879 126 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 126 T C -1.317 173.247 174.700 -0.225 0.000 0.993 126 T CA -0.636 61.419 62.100 -0.076 0.000 0.975 126 T CB 1.005 69.835 68.868 -0.062 0.000 0.981 126 T HN 0.447 nan 8.240 nan 0.000 0.439 127 V N 3.150 123.165 119.914 0.168 0.000 2.498 127 V HA 0.542 4.662 4.120 -0.000 0.000 0.279 127 V C 1.208 177.404 176.094 0.170 0.000 1.048 127 V CA -0.407 62.002 62.300 0.182 0.000 0.967 127 V CB 1.317 33.227 31.823 0.146 0.000 0.988 127 V HN 1.024 nan 8.190 nan 0.000 0.473 128 G N 2.999 111.912 108.800 0.188 0.000 2.527 128 G HA2 0.422 4.382 3.960 -0.000 0.000 0.248 128 G HA3 0.422 4.382 3.960 -0.000 0.000 0.248 128 G C 0.762 175.808 174.900 0.244 0.000 1.231 128 G CA 0.224 45.428 45.100 0.174 0.000 0.838 128 G HN 1.032 nan 8.290 nan 0.000 0.570 129 A N 0.593 123.519 122.820 0.176 0.000 2.169 129 A HA 0.265 4.585 4.320 -0.000 0.000 0.210 129 A C 1.170 178.833 177.584 0.131 0.000 1.168 129 A CA 0.209 52.354 52.037 0.181 0.000 0.813 129 A CB 0.073 19.160 19.000 0.145 0.000 0.861 129 A HN 0.605 nan 8.150 nan 0.000 0.481 130 E N 1.225 121.488 120.200 0.104 0.000 1.861 130 E HA 0.489 4.839 4.350 -0.000 0.000 0.263 130 E C -0.588 176.112 176.600 0.167 0.000 1.137 130 E CA -0.297 56.162 56.400 0.097 0.000 0.944 130 E CB 0.094 29.812 29.700 0.030 0.000 1.092 130 E HN 0.422 nan 8.360 nan 0.000 0.420 131 A N 2.888 125.750 122.820 0.070 0.000 2.380 131 A HA 0.482 4.802 4.320 -0.000 0.000 0.315 131 A C -0.675 176.743 177.584 -0.277 0.000 1.101 131 A CA -0.690 51.242 52.037 -0.175 0.000 0.771 131 A CB 2.093 20.579 19.000 -0.857 0.000 1.287 131 A HN 0.378 nan 8.150 nan 0.000 0.436 132 S N 1.465 116.812 115.700 -0.587 0.000 2.498 132 S HA 0.597 5.067 4.470 -0.000 0.000 0.324 132 S C -0.702 173.594 174.600 -0.506 0.000 1.071 132 S CA -0.457 57.343 58.200 -0.666 0.000 1.113 132 S CB -0.434 62.099 63.200 -1.112 0.000 0.976 132 S HN 0.453 nan 8.310 nan 0.000 0.462 133 I N 6.208 126.560 120.570 -0.363 0.000 2.312 133 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 133 I C -0.432 175.549 176.117 -0.228 0.000 1.008 133 I CA -0.459 60.642 61.300 -0.331 0.000 1.226 133 I CB 1.217 39.099 38.000 -0.196 0.000 1.371 133 I HN 0.494 nan 8.210 nan 0.000 0.468 134 I N 6.800 127.201 120.570 -0.282 0.000 2.533 134 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 134 I C -1.056 174.966 176.117 -0.159 0.000 1.056 134 I CA -0.832 60.371 61.300 -0.162 0.000 1.057 134 I CB 2.327 40.215 38.000 -0.187 0.000 1.240 134 I HN 0.263 nan 8.210 nan 0.000 0.423 135 L N 4.822 126.026 121.223 -0.031 0.000 2.309 135 L HA 0.673 5.013 4.340 -0.000 0.000 0.282 135 L C 0.912 177.691 176.870 -0.152 0.000 1.036 135 L CA 0.215 55.057 54.840 0.004 0.000 0.806 135 L CB 1.039 43.231 42.059 0.221 0.000 1.220 135 L HN 0.893 nan 8.230 nan 0.000 0.429 136 G N 1.443 109.991 108.800 -0.420 0.000 2.232 136 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.226 136 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.226 136 G C 0.240 174.839 174.900 -0.501 0.000 0.996 136 G CA -0.358 44.215 45.100 -0.878 0.000 0.626 136 G HN 0.459 nan 8.290 nan 0.000 0.509 137 Q N -0.231 119.328 119.800 -0.403 0.000 2.456 137 Q HA 0.558 4.898 4.340 -0.000 0.000 0.284 137 Q C -1.403 174.471 176.000 -0.211 0.000 1.061 137 Q CA -0.770 54.785 55.803 -0.414 0.000 0.799 137 Q CB 1.967 30.071 28.738 -1.056 0.000 1.445 137 Q HN 0.250 nan 8.270 nan 0.000 0.411 138 E N 1.779 121.969 120.200 -0.016 0.000 2.134 138 E HA 0.199 4.549 4.350 -0.000 0.000 0.278 138 E C -1.014 175.689 176.600 0.172 0.000 0.959 138 E CA -0.345 56.114 56.400 0.098 0.000 0.783 138 E CB 0.985 30.803 29.700 0.196 0.000 1.095 138 E HN 0.426 nan 8.360 nan 0.000 0.399 139 Q N 2.882 122.751 119.800 0.114 0.000 2.304 139 Q HA 0.111 4.451 4.340 -0.000 0.000 0.260 139 Q C -0.236 175.774 176.000 0.017 0.000 0.965 139 Q CA -0.065 55.797 55.803 0.097 0.000 0.898 139 Q CB 0.933 29.672 28.738 0.003 0.000 1.196 139 Q HN 0.361 nan 8.270 nan 0.000 0.402 140 D N 0.186 120.570 120.400 -0.026 0.000 2.407 140 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 140 D C -0.093 176.174 176.300 -0.056 0.000 1.083 140 D CA 0.432 54.406 54.000 -0.044 0.000 0.844 140 D CB 0.701 41.473 40.800 -0.046 0.000 0.967 140 D HN 0.473 nan 8.370 nan 0.000 0.506 141 S N -0.890 114.762 115.700 -0.080 0.000 2.607 141 S HA 0.397 4.867 4.470 -0.000 0.000 0.273 141 S C -0.626 173.962 174.600 -0.019 0.000 1.148 141 S CA -0.926 57.249 58.200 -0.042 0.000 0.833 141 S CB 1.153 64.310 63.200 -0.072 0.000 1.130 141 S HN -0.050 nan 8.310 nan 0.000 0.470 142 F N 2.378 122.272 119.950 -0.094 0.000 2.484 142 F HA 0.428 4.955 4.527 -0.000 0.000 0.355 142 F C 1.506 177.245 175.800 -0.101 0.000 1.170 142 F CA 1.446 59.393 58.000 -0.087 0.000 1.025 142 F CB -0.807 38.151 39.000 -0.070 0.000 1.107 142 F HN 1.270 nan 8.300 nan 0.000 0.589 143 G N 2.827 111.387 108.800 -0.401 0.000 2.157 143 G HA2 0.020 3.980 3.960 -0.000 0.000 0.239 143 G HA3 0.020 3.980 3.960 -0.000 0.000 0.239 143 G C 0.226 174.938 174.900 -0.313 0.000 0.982 143 G CA -0.242 44.656 45.100 -0.336 0.000 0.650 143 G HN 1.498 nan 8.290 nan 0.000 0.527 144 G N -1.020 107.499 108.800 -0.467 0.000 2.500 144 G HA2 0.574 4.534 3.960 -0.000 0.000 0.299 144 G HA3 0.574 4.534 3.960 -0.000 0.000 0.299 144 G C -0.142 174.201 174.900 -0.927 0.000 1.242 144 G CA 0.424 44.890 45.100 -1.057 0.000 0.859 144 G HN 1.254 nan 8.290 nan 0.000 0.481 145 N N -0.590 117.618 118.700 -0.820 0.000 2.708 145 N HA -0.148 4.592 4.740 -0.000 0.000 0.255 145 N C -0.614 174.715 175.510 -0.303 0.000 1.046 145 N CA 0.356 53.146 53.050 -0.433 0.000 0.715 145 N CB -0.942 37.409 38.487 -0.227 0.000 0.895 145 N HN 0.374 nan 8.380 nan 0.000 0.545 146 F N 0.958 120.862 119.950 -0.077 0.000 2.382 146 F HA 0.339 4.866 4.527 -0.000 0.000 0.331 146 F C 1.285 177.072 175.800 -0.022 0.000 1.121 146 F CA -0.652 57.309 58.000 -0.066 0.000 1.183 146 F CB 0.608 39.559 39.000 -0.082 0.000 1.207 146 F HN 0.020 nan 8.300 nan 0.000 0.555 147 E N 0.342 120.663 120.200 0.201 0.000 2.158 147 E HA 0.324 4.674 4.350 -0.000 0.000 0.271 147 E C 0.769 177.444 176.600 0.125 0.000 0.911 147 E CA -0.438 56.040 56.400 0.130 0.000 0.767 147 E CB 1.773 31.534 29.700 0.102 0.000 1.120 147 E HN 0.859 nan 8.360 nan 0.000 0.405 148 G N 1.597 110.460 108.800 0.105 0.000 2.443 148 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 148 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 148 G C 1.380 176.330 174.900 0.083 0.000 1.131 148 G CA 0.816 45.968 45.100 0.087 0.000 0.775 148 G HN 0.517 nan 8.290 nan 0.000 0.547 149 S N -0.797 114.959 115.700 0.094 0.000 2.607 149 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 149 S C 1.487 176.173 174.600 0.143 0.000 0.969 149 S CA 0.440 58.702 58.200 0.104 0.000 0.927 149 S CB 0.140 63.398 63.200 0.097 0.000 0.772 149 S HN 0.508 nan 8.310 nan 0.000 0.533 150 Q N 1.258 121.148 119.800 0.149 0.000 2.127 150 Q HA 0.214 4.554 4.340 -0.000 0.000 0.222 150 Q C -0.168 175.904 176.000 0.120 0.000 0.794 150 Q CA -0.185 55.741 55.803 0.204 0.000 1.010 150 Q CB 1.197 30.123 28.738 0.312 0.000 1.170 150 Q HN 0.676 nan 8.270 nan 0.000 0.479 151 S N 0.247 115.979 115.700 0.054 0.000 2.603 151 S HA 0.376 4.846 4.470 -0.000 0.000 0.268 151 S C -0.166 174.389 174.600 -0.074 0.000 1.317 151 S CA -0.741 57.434 58.200 -0.041 0.000 1.012 151 S CB 1.208 64.380 63.200 -0.046 0.000 0.926 151 S HN 0.261 nan 8.310 nan 0.000 0.539 152 L N 2.532 123.632 121.223 -0.205 0.000 2.276 152 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 152 L C -1.047 175.699 176.870 -0.206 0.000 1.061 152 L CA -0.278 54.410 54.840 -0.252 0.000 0.807 152 L CB 1.043 42.916 42.059 -0.311 0.000 1.177 152 L HN 0.611 nan 8.230 nan 0.000 0.429 153 V N 6.485 126.308 119.914 -0.151 0.000 2.334 153 V HA 0.939 5.059 4.120 -0.000 0.000 0.281 153 V C 0.548 176.629 176.094 -0.021 0.000 1.016 153 V CA 0.414 62.697 62.300 -0.028 0.000 0.832 153 V CB 0.077 31.881 31.823 -0.033 0.000 0.999 153 V HN 1.103 nan 8.190 nan 0.000 0.439 154 G N 4.793 113.666 108.800 0.121 0.000 2.347 154 G HA2 0.137 4.097 3.960 -0.000 0.000 0.224 154 G HA3 0.137 4.097 3.960 -0.000 0.000 0.224 154 G C -1.961 173.129 174.900 0.316 0.000 1.318 154 G CA -0.672 44.499 45.100 0.118 0.000 1.016 154 G HN 0.520 nan 8.290 nan 0.000 0.469 155 D N -0.160 120.462 120.400 0.371 0.000 2.269 155 D HA 0.771 5.411 4.640 -0.000 0.000 0.244 155 D C -0.342 176.360 176.300 0.670 0.000 0.992 155 D CA -0.087 54.221 54.000 0.514 0.000 0.894 155 D CB 2.446 43.520 40.800 0.456 0.000 1.248 155 D HN 0.696 nan 8.370 nan 0.000 0.468 156 I N -0.155 120.840 120.570 0.707 0.000 2.692 156 I HA 0.748 4.918 4.170 -0.000 0.000 0.293 156 I C -0.887 175.566 176.117 0.561 0.000 1.200 156 I CA -0.189 61.493 61.300 0.637 0.000 1.036 156 I CB 1.642 39.951 38.000 0.515 0.000 1.258 156 I HN 0.507 nan 8.210 nan 0.000 0.421 157 G N 3.434 112.432 108.800 0.331 0.000 2.619 157 G HA2 0.219 4.179 3.960 -0.000 0.000 0.305 157 G HA3 0.219 4.179 3.960 -0.000 0.000 0.305 157 G C -0.844 173.625 174.900 -0.718 0.000 1.330 157 G CA -0.624 44.357 45.100 -0.198 0.000 0.789 157 G HN 0.669 nan 8.290 nan 0.000 0.487 158 N N -1.280 116.438 118.700 -1.636 0.000 2.710 158 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 158 N C 0.340 175.500 175.510 -0.583 0.000 1.059 158 N CA 1.007 53.431 53.050 -1.042 0.000 0.720 158 N CB -1.069 37.348 38.487 -0.116 0.000 0.983 158 N HN 0.555 nan 8.380 nan 0.000 0.544 159 V N 1.025 120.511 119.914 -0.715 0.000 2.470 159 V HA 0.214 4.334 4.120 -0.000 0.000 0.276 159 V C 0.699 176.901 176.094 0.181 0.000 1.040 159 V CA -0.126 62.142 62.300 -0.054 0.000 1.008 159 V CB 1.041 33.006 31.823 0.236 0.000 0.990 159 V HN 0.217 nan 8.190 nan 0.000 0.477 160 N N 4.914 123.661 118.700 0.078 0.000 2.277 160 N HA 0.652 5.392 4.740 -0.000 0.000 0.286 160 N C -1.083 174.348 175.510 -0.131 0.000 1.140 160 N CA -0.676 52.350 53.050 -0.039 0.000 0.799 160 N CB 2.933 41.350 38.487 -0.116 0.000 1.596 160 N HN 0.622 nan 8.380 nan 0.000 0.473 161 M N 1.121 120.547 119.600 -0.289 0.000 2.378 161 M HA 0.477 4.957 4.480 -0.000 0.000 0.289 161 M C -1.876 174.335 176.300 -0.148 0.000 1.136 161 M CA -0.543 54.734 55.300 -0.038 0.000 0.917 161 M CB 2.463 35.119 32.600 0.093 0.000 1.669 161 M HN 0.499 nan 8.290 nan 0.000 0.461 162 W N 2.107 123.388 121.300 -0.032 0.000 2.736 162 W HA 0.300 4.960 4.660 -0.000 0.000 0.355 162 W C -0.015 176.512 176.519 0.014 0.000 1.102 162 W CA -0.538 56.745 57.345 -0.103 0.000 1.164 162 W CB 1.551 30.667 29.460 -0.574 0.000 1.422 162 W HN 0.718 nan 8.180 nan 0.000 0.572 163 D N -0.207 120.412 120.400 0.365 0.000 2.358 163 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 163 D C -0.262 176.301 176.300 0.440 0.000 1.123 163 D CA 0.065 54.301 54.000 0.394 0.000 0.833 163 D CB -0.536 40.479 40.800 0.359 0.000 0.946 163 D HN 0.133 nan 8.370 nan 0.000 0.505 164 F N -2.170 117.934 119.950 0.257 0.000 2.692 164 F HA 0.670 5.197 4.527 -0.000 0.000 0.320 164 F C -0.940 174.881 175.800 0.035 0.000 1.123 164 F CA -1.878 56.194 58.000 0.121 0.000 0.961 164 F CB 0.830 39.880 39.000 0.085 0.000 1.383 164 F HN -0.311 nan 8.300 nan 0.000 0.483 165 V N 3.237 123.205 119.914 0.090 0.000 2.432 165 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 165 V C -0.050 175.962 176.094 -0.136 0.000 1.046 165 V CA -0.435 61.800 62.300 -0.108 0.000 0.945 165 V CB 0.672 32.451 31.823 -0.073 0.000 0.992 165 V HN 0.532 nan 8.190 nan 0.000 0.471 166 L N 5.445 126.413 121.223 -0.425 0.000 2.453 166 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 166 L C 0.969 177.656 176.870 -0.305 0.000 1.182 166 L CA 0.822 55.380 54.840 -0.471 0.000 0.858 166 L CB 1.146 42.715 42.059 -0.816 0.000 1.120 166 L HN 0.916 nan 8.230 nan 0.000 0.474 167 S N 4.182 119.757 115.700 -0.207 0.000 2.593 167 S HA 0.327 4.797 4.470 -0.000 0.000 0.269 167 S C -1.794 172.656 174.600 -0.251 0.000 1.334 167 S CA -0.945 57.166 58.200 -0.149 0.000 1.015 167 S CB 0.615 63.766 63.200 -0.082 0.000 0.912 167 S HN 0.525 nan 8.310 nan 0.000 0.541 168 P HA -0.098 nan 4.420 nan 0.000 0.216 168 P C 0.808 177.967 177.300 -0.236 0.000 1.150 168 P CA 1.258 64.249 63.100 -0.182 0.000 0.837 168 P CB -0.034 31.760 31.700 0.157 0.000 0.786 169 D N -0.379 119.940 120.400 -0.135 0.000 2.117 169 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 169 D C 1.827 178.026 176.300 -0.167 0.000 0.987 169 D CA 1.116 55.049 54.000 -0.112 0.000 0.829 169 D CB -0.324 40.441 40.800 -0.058 0.000 0.961 169 D HN 0.352 nan 8.370 nan 0.000 0.460 170 E N 0.537 120.609 120.200 -0.214 0.000 2.072 170 E HA -0.093 4.256 4.350 -0.000 0.000 0.191 170 E C 2.393 178.759 176.600 -0.389 0.000 0.985 170 E CA 0.414 56.663 56.400 -0.252 0.000 0.801 170 E CB 0.003 29.543 29.700 -0.268 0.000 0.750 170 E HN 0.272 nan 8.360 nan 0.000 0.452 171 I N 1.641 121.875 120.570 -0.560 0.000 2.286 171 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 171 I C 2.500 178.326 176.117 -0.484 0.000 1.115 171 I CA 0.765 61.633 61.300 -0.719 0.000 1.392 171 I CB -0.328 36.901 38.000 -1.285 0.000 1.065 171 I HN 0.207 nan 8.210 nan 0.000 0.418 172 N N 0.608 119.085 118.700 -0.371 0.000 2.084 172 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 172 N C 1.962 177.420 175.510 -0.087 0.000 1.030 172 N CA 2.331 55.288 53.050 -0.155 0.000 0.849 172 N CB 0.014 38.454 38.487 -0.079 0.000 1.012 172 N HN 0.428 nan 8.380 nan 0.000 0.423 173 T N -0.811 113.680 114.554 -0.105 0.000 2.867 173 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 173 T C 2.198 176.872 174.700 -0.042 0.000 1.057 173 T CA 0.670 62.745 62.100 -0.041 0.000 1.136 173 T CB -0.432 68.437 68.868 0.001 0.000 0.874 173 T HN 0.182 nan 8.240 nan 0.000 0.466 174 I N -0.220 120.252 120.570 -0.163 0.000 2.226 174 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 174 I C 2.448 178.454 176.117 -0.185 0.000 1.100 174 I CA 1.655 62.800 61.300 -0.258 0.000 1.374 174 I CB -0.437 37.258 38.000 -0.509 0.000 1.057 174 I HN 0.228 nan 8.210 nan 0.000 0.413 175 Y N 0.956 121.045 120.300 -0.352 0.000 2.200 175 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 175 Y C 2.153 177.907 175.900 -0.243 0.000 1.137 175 Y CA 1.417 59.241 58.100 -0.460 0.000 1.163 175 Y CB -0.019 38.209 38.460 -0.385 0.000 0.988 175 Y HN -0.011 nan 8.280 nan 0.000 0.518 176 L N -0.442 120.642 121.223 -0.231 0.000 2.478 176 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 176 L C 1.969 178.750 176.870 -0.148 0.000 1.140 176 L CA 1.619 56.318 54.840 -0.236 0.000 0.842 176 L CB -1.117 40.895 42.059 -0.079 0.000 0.953 176 L HN 0.602 nan 8.230 nan 0.000 0.452 177 G N -1.735 107.024 108.800 -0.069 0.000 2.231 177 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 177 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 177 G C 0.877 175.841 174.900 0.107 0.000 0.996 177 G CA 0.001 45.118 45.100 0.028 0.000 0.645 177 G HN 0.602 nan 8.290 nan 0.000 0.498 178 G N 0.814 109.673 108.800 0.099 0.000 2.714 178 G HA2 0.395 4.355 3.960 -0.000 0.000 0.278 178 G HA3 0.395 4.355 3.960 -0.000 0.000 0.278 178 G C -1.653 173.378 174.900 0.219 0.000 1.288 178 G CA 0.412 45.588 45.100 0.126 0.000 1.027 178 G HN 0.413 nan 8.290 nan 0.000 0.607 179 P HA 0.555 nan 4.420 nan 0.000 0.282 179 P C -0.792 176.660 177.300 0.254 0.000 1.249 179 P CA -0.293 62.858 63.100 0.086 0.000 0.806 179 P CB 0.941 32.670 31.700 0.048 0.000 0.984 180 F N -2.113 117.917 119.950 0.134 0.000 2.744 180 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 180 F C -1.411 174.512 175.800 0.205 0.000 1.144 180 F CA -1.083 57.039 58.000 0.203 0.000 0.938 180 F CB 0.831 40.004 39.000 0.288 0.000 1.292 180 F HN 0.255 nan 8.300 nan 0.000 0.444 181 S N 0.910 116.873 115.700 0.439 0.000 2.774 181 S HA 0.721 5.191 4.470 -0.000 0.000 0.297 181 S C -3.239 171.526 174.600 0.275 0.000 1.143 181 S CA -1.299 57.054 58.200 0.255 0.000 1.090 181 S CB 1.116 64.405 63.200 0.149 0.000 1.019 181 S HN 0.532 nan 8.310 nan 0.000 0.482 182 P HA 0.343 nan 4.420 nan 0.000 0.275 182 P C -0.073 177.045 177.300 -0.304 0.000 1.228 182 P CA -0.573 62.031 63.100 -0.826 0.000 0.786 182 P CB 0.508 31.537 31.700 -1.117 0.000 0.927 183 N N 0.904 119.487 118.700 -0.195 0.000 2.204 183 N HA 0.059 4.799 4.740 -0.000 0.000 0.219 183 N C 0.204 175.745 175.510 0.050 0.000 1.151 183 N CA -0.101 52.971 53.050 0.037 0.000 0.867 183 N CB -0.229 38.378 38.487 0.201 0.000 1.043 183 N HN 0.143 nan 8.380 nan 0.000 0.516 184 V N -0.768 119.137 119.914 -0.015 0.000 3.134 184 V HA 0.362 4.482 4.120 -0.000 0.000 0.222 184 V C -0.361 175.771 176.094 0.063 0.000 1.247 184 V CA 0.262 62.602 62.300 0.067 0.000 1.281 184 V CB 0.112 32.011 31.823 0.127 0.000 1.169 184 V HN 0.038 nan 8.190 nan 0.000 0.512 185 L N 2.006 123.242 121.223 0.021 0.000 2.341 185 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 185 L C -0.628 176.252 176.870 0.016 0.000 1.005 185 L CA -0.057 54.833 54.840 0.083 0.000 0.818 185 L CB 1.324 43.498 42.059 0.192 0.000 1.259 185 L HN 0.182 nan 8.230 nan 0.000 0.418 186 N N 1.837 120.587 118.700 0.083 0.000 2.491 186 N HA 0.084 4.824 4.740 -0.000 0.000 0.274 186 N C 0.453 176.084 175.510 0.202 0.000 1.023 186 N CA -0.485 52.620 53.050 0.092 0.000 0.902 186 N CB 1.092 39.598 38.487 0.032 0.000 1.267 186 N HN 0.701 nan 8.380 nan 0.000 0.503 187 W N 3.773 125.111 121.300 0.063 0.000 2.364 187 W HA -0.097 4.563 4.660 -0.000 0.000 0.281 187 W C 0.708 177.257 176.519 0.050 0.000 1.219 187 W CA 0.755 58.150 57.345 0.083 0.000 1.220 187 W CB 0.442 29.977 29.460 0.125 0.000 1.127 187 W HN 0.561 nan 8.180 nan 0.000 0.556 188 R N -0.351 120.214 120.500 0.107 0.000 2.297 188 R HA 0.094 4.434 4.340 -0.000 0.000 0.197 188 R C 0.480 176.759 176.300 -0.035 0.000 0.943 188 R CA 0.705 56.803 56.100 -0.003 0.000 1.038 188 R CB 0.141 30.442 30.300 0.001 0.000 0.957 188 R HN -0.040 nan 8.270 nan 0.000 0.484 189 A N 0.816 123.628 122.820 -0.013 0.000 3.409 189 A HA 0.255 4.575 4.320 -0.000 0.000 0.282 189 A C -1.294 176.302 177.584 0.021 0.000 1.064 189 A CA -0.593 51.441 52.037 -0.005 0.000 0.889 189 A CB 0.307 19.311 19.000 0.006 0.000 1.251 189 A HN 0.100 nan 8.150 nan 0.000 0.538 190 L N 0.927 122.154 121.223 0.007 0.000 2.275 190 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 190 L C -0.188 176.783 176.870 0.169 0.000 1.046 190 L CA 0.115 55.004 54.840 0.082 0.000 0.805 190 L CB 0.980 43.018 42.059 -0.034 0.000 1.193 190 L HN 0.364 nan 8.230 nan 0.000 0.426 191 K N 6.386 126.878 120.400 0.154 0.000 2.281 191 K HA 0.450 4.770 4.320 -0.000 0.000 0.272 191 K C -1.486 175.217 176.600 0.171 0.000 1.048 191 K CA -0.434 55.909 56.287 0.094 0.000 0.898 191 K CB 0.995 33.522 32.500 0.045 0.000 1.128 191 K HN 0.593 nan 8.250 nan 0.000 0.460 192 Y N -0.746 119.569 120.300 0.024 0.000 2.615 192 Y HA 0.555 5.105 4.550 -0.000 0.000 0.341 192 Y C -1.158 174.731 175.900 -0.019 0.000 1.089 192 Y CA -1.325 56.789 58.100 0.023 0.000 1.049 192 Y CB 1.680 40.184 38.460 0.074 0.000 1.296 192 Y HN 0.462 nan 8.280 nan 0.000 0.470 193 E N 1.598 121.841 120.200 0.072 0.000 2.275 193 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 193 E C -2.011 174.562 176.600 -0.045 0.000 0.882 193 E CA -0.937 55.429 56.400 -0.055 0.000 0.758 193 E CB 2.606 32.273 29.700 -0.054 0.000 1.195 193 E HN 0.681 nan 8.360 nan 0.000 0.419 194 V N 3.193 123.048 119.914 -0.099 0.000 2.532 194 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 194 V C -0.426 175.473 176.094 -0.325 0.000 1.041 194 V CA -0.589 61.580 62.300 -0.218 0.000 0.926 194 V CB 1.634 33.369 31.823 -0.147 0.000 0.992 194 V HN 0.684 nan 8.190 nan 0.000 0.457 195 Q N 1.838 121.332 119.800 -0.510 0.000 2.285 195 Q HA 0.652 4.992 4.340 -0.000 0.000 0.269 195 Q C -0.038 175.750 176.000 -0.354 0.000 1.030 195 Q CA 0.779 56.287 55.803 -0.492 0.000 0.788 195 Q CB 1.772 29.994 28.738 -0.861 0.000 1.266 195 Q HN 1.257 nan 8.270 nan 0.000 0.438 196 G N 2.804 111.477 108.800 -0.212 0.000 2.542 196 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 196 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 196 G C -0.710 174.059 174.900 -0.217 0.000 1.286 196 G CA -0.149 44.867 45.100 -0.141 0.000 0.904 196 G HN 0.594 nan 8.290 nan 0.000 0.577 197 E N 0.137 120.235 120.200 -0.170 0.000 1.852 197 E HA 0.508 4.858 4.350 -0.000 0.000 0.276 197 E C -0.134 176.204 176.600 -0.436 0.000 1.163 197 E CA -0.010 56.226 56.400 -0.272 0.000 1.117 197 E CB 0.130 29.809 29.700 -0.034 0.000 1.124 197 E HN 0.702 nan 8.360 nan 0.000 0.458 198 V N 4.264 123.737 119.914 -0.734 0.000 2.588 198 V HA 0.505 4.625 4.120 -0.000 0.000 0.304 198 V C -0.610 174.990 176.094 -0.824 0.000 1.042 198 V CA -0.791 61.068 62.300 -0.736 0.000 0.877 198 V CB 1.052 32.492 31.823 -0.638 0.000 0.996 198 V HN 0.311 nan 8.190 nan 0.000 0.425 199 F N 0.867 120.720 119.950 -0.162 0.000 2.579 199 F HA 0.662 5.189 4.527 -0.000 0.000 0.324 199 F C 0.558 176.370 175.800 0.019 0.000 1.058 199 F CA -0.768 57.203 58.000 -0.048 0.000 0.944 199 F CB 2.175 41.147 39.000 -0.048 0.000 1.245 199 F HN 0.260 nan 8.300 nan 0.000 0.477 200 T N 3.086 117.776 114.554 0.226 0.000 2.788 200 T HA 0.449 4.798 4.350 -0.000 0.000 0.296 200 T C -0.413 174.313 174.700 0.043 0.000 1.009 200 T CA -0.786 61.370 62.100 0.093 0.000 0.949 200 T CB 0.497 69.397 68.868 0.053 0.000 0.946 200 T HN 0.230 nan 8.240 nan 0.000 0.453 201 K N 2.989 123.386 120.400 -0.006 0.000 2.444 201 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 201 K C -2.925 173.620 176.600 -0.092 0.000 0.993 201 K CA -2.699 53.562 56.287 -0.043 0.000 0.847 201 K CB 1.306 33.779 32.500 -0.045 0.000 1.340 201 K HN 0.168 nan 8.250 nan 0.000 0.446 202 P HA 0.015 nan 4.420 nan 0.000 0.268 202 P C -0.522 176.632 177.300 -0.244 0.000 1.205 202 P CA -0.089 62.926 63.100 -0.141 0.000 0.771 202 P CB 0.307 31.937 31.700 -0.117 0.000 0.858 203 Q N 2.361 121.948 119.800 -0.354 0.000 2.392 203 Q HA 0.118 4.458 4.340 -0.000 0.000 0.262 203 Q C 0.089 175.658 176.000 -0.717 0.000 1.003 203 Q CA -0.133 55.218 55.803 -0.753 0.000 0.888 203 Q CB 0.393 28.520 28.738 -1.018 0.000 1.260 203 Q HN 0.399 nan 8.270 nan 0.000 0.435 204 L N 0.389 121.090 121.223 -0.869 0.000 2.446 204 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 204 L C 0.331 177.047 176.870 -0.257 0.000 1.116 204 L CA -0.118 54.494 54.840 -0.380 0.000 0.844 204 L CB -0.183 41.823 42.059 -0.088 0.000 0.970 204 L HN 0.710 nan 8.230 nan 0.000 0.457 205 W N -0.284 120.921 121.300 -0.159 0.000 2.359 205 W HA 0.591 5.251 4.660 -0.000 0.000 0.344 205 W C -2.343 174.050 176.519 -0.210 0.000 1.170 205 W CA -2.863 54.336 57.345 -0.244 0.000 1.296 205 W CB -1.286 27.902 29.460 -0.454 0.000 1.197 205 W HN -0.338 nan 8.180 nan 0.000 0.618 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.105 63.100 0.009 0.000 0.800 206 P CB 0.000 31.694 31.700 -0.010 0.000 0.726