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_G 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 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 2 T N 0.645 115.208 114.554 0.014 0.000 2.867 2 T HA 0.377 4.726 4.350 -0.000 0.000 0.282 2 T C -0.551 174.114 174.700 -0.058 0.000 1.000 2 T CA -0.652 61.453 62.100 0.008 0.000 1.042 2 T CB 1.077 70.014 68.868 0.116 0.000 0.973 2 T HN 0.327 nan 8.240 nan 0.000 0.465 3 D N 3.099 123.454 120.400 -0.074 0.000 2.393 3 D HA 0.118 4.758 4.640 -0.000 0.000 0.232 3 D C 0.621 176.809 176.300 -0.188 0.000 1.192 3 D CA -0.458 53.476 54.000 -0.110 0.000 0.882 3 D CB 0.553 41.317 40.800 -0.060 0.000 1.038 3 D HN 0.252 nan 8.370 nan 0.000 0.499 4 M N 1.489 120.848 119.600 -0.401 0.000 2.568 4 M HA 0.043 4.523 4.480 -0.000 0.000 0.226 4 M C 0.561 176.744 176.300 -0.196 0.000 1.148 4 M CA -0.019 54.920 55.300 -0.602 0.000 1.007 4 M CB -1.008 30.605 32.600 -1.645 0.000 1.651 4 M HN 0.123 nan 8.290 nan 0.000 0.488 5 S N 1.671 117.360 115.700 -0.018 0.000 2.626 5 S HA -0.003 4.466 4.470 -0.000 0.000 0.303 5 S C 1.255 175.935 174.600 0.133 0.000 1.256 5 S CA 0.466 58.761 58.200 0.158 0.000 1.069 5 S CB 0.171 63.416 63.200 0.075 0.000 0.807 5 S HN 0.530 nan 8.310 nan 0.000 0.500 6 R N 1.063 121.679 120.500 0.192 0.000 3.954 6 R HA -0.154 4.186 4.340 -0.000 0.000 0.422 6 R C -0.977 175.337 176.300 0.023 0.000 1.091 6 R CA 1.657 57.801 56.100 0.073 0.000 1.168 6 R CB -2.036 28.276 30.300 0.021 0.000 1.752 6 R HN 0.699 nan 8.270 nan 0.000 0.547 7 K N -0.792 119.679 120.400 0.118 0.000 2.350 7 K HA 0.873 5.193 4.320 -0.000 0.000 0.241 7 K C -0.917 175.764 176.600 0.135 0.000 0.994 7 K CA -0.490 55.812 56.287 0.025 0.000 0.839 7 K CB 2.156 34.617 32.500 -0.066 0.000 1.244 7 K HN 0.173 nan 8.250 nan 0.000 0.443 8 A N 1.080 123.889 122.820 -0.019 0.000 2.556 8 A HA 0.710 5.030 4.320 -0.000 0.000 0.294 8 A C -1.625 175.932 177.584 -0.046 0.000 1.091 8 A CA -0.712 51.364 52.037 0.064 0.000 0.704 8 A CB 0.600 19.603 19.000 0.005 0.000 1.300 8 A HN 0.477 nan 8.150 nan 0.000 0.406 9 F N 0.575 120.692 119.950 0.279 0.000 2.396 9 F HA 0.520 5.047 4.527 -0.000 0.000 0.343 9 F C 0.327 176.145 175.800 0.031 0.000 1.104 9 F CA -0.425 57.618 58.000 0.073 0.000 1.161 9 F CB 1.710 40.758 39.000 0.080 0.000 1.146 9 F HN 0.210 nan 8.300 nan 0.000 0.522 10 V N 4.457 124.399 119.914 0.047 0.000 2.409 10 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 10 V C -0.779 175.233 176.094 -0.137 0.000 1.020 10 V CA -0.886 61.461 62.300 0.079 0.000 0.848 10 V CB 1.277 33.190 31.823 0.149 0.000 0.990 10 V HN 0.475 nan 8.190 nan 0.000 0.430 11 F N 5.792 125.852 119.950 0.183 0.000 2.310 11 F HA 0.410 4.937 4.527 -0.000 0.000 0.365 11 F C -1.704 174.162 175.800 0.110 0.000 1.080 11 F CA -2.026 56.050 58.000 0.127 0.000 1.187 11 F CB 1.376 40.421 39.000 0.076 0.000 1.465 11 F HN 0.375 nan 8.300 nan 0.000 0.496 12 P HA -0.100 nan 4.420 nan 0.000 0.219 12 P C -0.498 176.875 177.300 0.122 0.000 1.150 12 P CA 1.258 64.456 63.100 0.163 0.000 0.814 12 P CB 0.203 32.004 31.700 0.168 0.000 0.787 13 K N -1.234 119.250 120.400 0.140 0.000 2.482 13 K HA 0.411 4.731 4.320 -0.000 0.000 0.257 13 K C -0.730 175.927 176.600 0.096 0.000 0.969 13 K CA -1.087 55.257 56.287 0.096 0.000 0.842 13 K CB 1.572 34.119 32.500 0.079 0.000 1.359 13 K HN -0.275 nan 8.250 nan 0.000 0.441 14 E N 1.396 121.635 120.200 0.065 0.000 2.465 14 E HA 0.046 4.395 4.350 -0.000 0.000 0.260 14 E C -0.836 175.806 176.600 0.069 0.000 0.980 14 E CA 0.284 56.718 56.400 0.057 0.000 0.927 14 E CB 0.503 30.230 29.700 0.044 0.000 0.934 14 E HN 0.670 nan 8.360 nan 0.000 0.459 15 S N 2.651 118.394 115.700 0.071 0.000 2.672 15 S HA 0.240 4.710 4.470 -0.000 0.000 0.271 15 S C -0.362 174.288 174.600 0.083 0.000 1.171 15 S CA -0.720 57.529 58.200 0.081 0.000 0.817 15 S CB 1.530 64.789 63.200 0.097 0.000 1.150 15 S HN 0.517 nan 8.310 nan 0.000 0.478 16 D N -0.939 119.526 120.400 0.108 0.000 2.474 16 D HA 0.328 4.968 4.640 -0.000 0.000 0.213 16 D C 0.876 177.311 176.300 0.224 0.000 1.120 16 D CA 0.641 54.730 54.000 0.149 0.000 0.836 16 D CB 0.712 41.591 40.800 0.132 0.000 1.019 16 D HN 0.594 nan 8.370 nan 0.000 0.507 17 T N -1.716 112.951 114.554 0.188 0.000 2.993 17 T HA 0.207 4.557 4.350 -0.000 0.000 0.260 17 T C 0.347 175.193 174.700 0.242 0.000 0.939 17 T CA -0.225 62.025 62.100 0.250 0.000 0.886 17 T CB 0.739 69.703 68.868 0.160 0.000 1.209 17 T HN -0.164 nan 8.240 nan 0.000 0.518 18 S N 2.639 118.439 115.700 0.166 0.000 2.475 18 S HA 0.702 5.171 4.470 -0.000 0.000 0.281 18 S C -0.906 173.840 174.600 0.244 0.000 1.198 18 S CA -0.746 57.538 58.200 0.141 0.000 1.063 18 S CB 0.303 63.605 63.200 0.169 0.000 0.972 18 S HN 0.573 nan 8.310 nan 0.000 0.486 19 Y N -0.648 119.677 120.300 0.041 0.000 2.741 19 Y HA 0.702 5.252 4.550 -0.000 0.000 0.339 19 Y C -1.899 173.994 175.900 -0.012 0.000 1.226 19 Y CA -1.415 56.697 58.100 0.019 0.000 1.072 19 Y CB 0.501 38.762 38.460 -0.331 0.000 1.331 19 Y HN 0.280 nan 8.280 nan 0.000 0.453 20 V N 1.662 121.640 119.914 0.107 0.000 2.604 20 V HA 0.623 4.743 4.120 -0.000 0.000 0.305 20 V C -0.619 175.534 176.094 0.098 0.000 1.043 20 V CA -0.662 61.576 62.300 -0.102 0.000 0.888 20 V CB 1.707 33.262 31.823 -0.446 0.000 0.995 20 V HN 0.818 nan 8.190 nan 0.000 0.429 21 S N 4.397 120.154 115.700 0.095 0.000 2.433 21 S HA 0.702 5.171 4.470 -0.000 0.000 0.310 21 S C -0.871 173.797 174.600 0.113 0.000 1.097 21 S CA -0.488 57.786 58.200 0.122 0.000 1.103 21 S CB 0.515 63.804 63.200 0.148 0.000 0.992 21 S HN 0.439 nan 8.310 nan 0.000 0.469 22 L N 5.546 126.828 121.223 0.099 0.000 2.289 22 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 22 L C -0.044 176.884 176.870 0.096 0.000 1.049 22 L CA -0.188 54.744 54.840 0.154 0.000 0.804 22 L CB 1.371 43.553 42.059 0.206 0.000 1.195 22 L HN 0.533 nan 8.230 nan 0.000 0.428 23 K N 3.258 123.725 120.400 0.111 0.000 2.265 23 K HA 0.725 5.045 4.320 -0.000 0.000 0.267 23 K C -0.644 176.010 176.600 0.090 0.000 0.994 23 K CA -0.386 55.945 56.287 0.073 0.000 0.860 23 K CB 1.850 34.385 32.500 0.057 0.000 1.099 23 K HN 0.594 nan 8.250 nan 0.000 0.448 24 A N 4.054 126.924 122.820 0.082 0.000 2.288 24 A HA 0.519 4.839 4.320 -0.000 0.000 0.320 24 A C -1.959 175.679 177.584 0.089 0.000 1.217 24 A CA -1.370 50.729 52.037 0.104 0.000 0.840 24 A CB 0.586 19.670 19.000 0.140 0.000 1.179 24 A HN 0.377 nan 8.150 nan 0.000 0.504 25 P HA 0.102 nan 4.420 nan 0.000 0.259 25 P C -0.183 177.169 177.300 0.086 0.000 1.480 25 P CA -0.212 62.933 63.100 0.075 0.000 0.842 25 P CB -0.254 31.486 31.700 0.068 0.000 1.513 26 L N 0.269 121.554 121.223 0.103 0.000 2.453 26 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 26 L C 1.498 178.431 176.870 0.105 0.000 1.182 26 L CA 1.026 55.938 54.840 0.121 0.000 0.858 26 L CB 0.287 42.440 42.059 0.157 0.000 1.120 26 L HN -0.041 nan 8.230 nan 0.000 0.474 27 T N 2.645 117.262 114.554 0.105 0.000 3.311 27 T HA 0.179 4.529 4.350 -0.000 0.000 0.239 27 T C 0.527 175.285 174.700 0.097 0.000 0.976 27 T CA -0.113 62.041 62.100 0.089 0.000 1.283 27 T CB 0.169 69.081 68.868 0.074 0.000 1.113 27 T HN 0.383 nan 8.240 nan 0.000 0.392 28 K N 2.932 123.396 120.400 0.107 0.000 2.448 28 K HA 0.264 4.584 4.320 -0.000 0.000 0.278 28 K C -2.491 174.189 176.600 0.134 0.000 1.009 28 K CA -1.485 54.869 56.287 0.111 0.000 0.995 28 K CB 0.597 33.167 32.500 0.117 0.000 0.917 28 K HN 0.343 nan 8.250 nan 0.000 0.481 29 P HA 0.030 nan 4.420 nan 0.000 0.269 29 P C -0.497 176.916 177.300 0.190 0.000 1.215 29 P CA -0.404 62.782 63.100 0.143 0.000 0.780 29 P CB 0.406 32.167 31.700 0.102 0.000 0.898 30 L N 3.293 124.663 121.223 0.245 0.000 2.290 30 L HA 0.214 4.554 4.340 -0.000 0.000 0.284 30 L C 1.389 178.520 176.870 0.434 0.000 1.078 30 L CA 0.648 55.692 54.840 0.340 0.000 0.815 30 L CB 0.285 42.575 42.059 0.386 0.000 1.162 30 L HN 0.336 nan 8.230 nan 0.000 0.435 31 K N 2.371 122.987 120.400 0.361 0.000 2.358 31 K HA 0.595 4.915 4.320 -0.000 0.000 0.200 31 K C -0.303 176.363 176.600 0.110 0.000 1.030 31 K CA 0.048 56.503 56.287 0.280 0.000 1.097 31 K CB 0.816 33.399 32.500 0.139 0.000 0.862 31 K HN 0.675 nan 8.250 nan 0.000 0.534 32 A N 1.143 124.154 122.820 0.318 0.000 2.590 32 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 32 A C -1.705 176.148 177.584 0.449 0.000 1.046 32 A CA -0.931 51.214 52.037 0.180 0.000 0.684 32 A CB 0.688 19.711 19.000 0.039 0.000 1.279 32 A HN 0.184 nan 8.150 nan 0.000 0.415 33 F N -1.414 118.724 119.950 0.313 0.000 2.741 33 F HA 0.883 5.410 4.527 -0.000 0.000 0.311 33 F C -0.734 175.137 175.800 0.117 0.000 1.149 33 F CA -0.637 57.494 58.000 0.218 0.000 0.930 33 F CB 1.253 40.393 39.000 0.233 0.000 1.312 33 F HN 0.521 nan 8.300 nan 0.000 0.450 34 T N 1.855 116.601 114.554 0.319 0.000 2.886 34 T HA 0.693 5.042 4.350 -0.000 0.000 0.292 34 T C -1.479 173.420 174.700 0.331 0.000 1.012 34 T CA -0.693 61.488 62.100 0.134 0.000 0.982 34 T CB 1.947 70.645 68.868 -0.283 0.000 1.018 34 T HN 0.644 nan 8.240 nan 0.000 0.451 35 V N 2.037 122.040 119.914 0.149 0.000 2.588 35 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 35 V C -0.485 175.514 176.094 -0.158 0.000 1.042 35 V CA -0.686 61.596 62.300 -0.030 0.000 0.877 35 V CB 1.686 33.303 31.823 -0.343 0.000 0.996 35 V HN 1.078 nan 8.190 nan 0.000 0.425 36 c N 5.995 124.541 118.600 -0.090 0.000 2.563 36 c HA 0.973 5.542 4.570 -0.000 0.000 0.314 36 c C -0.539 173.395 174.090 -0.259 0.000 1.199 36 c CA -0.712 55.478 56.329 -0.232 0.000 1.564 36 c CB 0.983 43.451 42.510 -0.071 0.000 2.173 36 c HN 0.885 nan 8.230 nan 0.000 0.485 37 L N 0.359 121.311 121.223 -0.451 0.000 2.869 37 L HA 0.626 4.966 4.340 -0.000 0.000 0.265 37 L C -1.147 175.460 176.870 -0.438 0.000 1.011 37 L CA -0.557 54.096 54.840 -0.311 0.000 0.913 37 L CB 0.908 42.890 42.059 -0.128 0.000 1.490 37 L HN 0.675 nan 8.230 nan 0.000 0.410 38 H N 0.393 119.256 119.070 -0.345 0.000 2.472 38 H HA 0.861 5.417 4.556 -0.000 0.000 0.338 38 H C -1.203 173.881 175.328 -0.407 0.000 1.133 38 H CA 0.156 55.823 56.048 -0.635 0.000 1.216 38 H CB 1.691 30.590 29.762 -1.438 0.000 1.497 38 H HN 0.698 nan 8.280 nan 0.000 0.500 39 F N 1.187 120.952 119.950 -0.308 0.000 2.685 39 F HA 0.530 5.057 4.527 -0.000 0.000 0.315 39 F C -2.310 173.585 175.800 0.158 0.000 1.126 39 F CA -1.175 56.820 58.000 -0.008 0.000 0.950 39 F CB 1.464 40.531 39.000 0.112 0.000 1.360 39 F HN 0.415 nan 8.300 nan 0.000 0.469 40 Y N 1.376 121.814 120.300 0.231 0.000 2.298 40 Y HA 0.590 5.140 4.550 -0.000 0.000 0.322 40 Y C -1.289 174.706 175.900 0.158 0.000 1.138 40 Y CA -1.020 57.151 58.100 0.117 0.000 1.127 40 Y CB 1.302 39.943 38.460 0.302 0.000 1.178 40 Y HN 1.089 nan 8.280 nan 0.000 0.428 41 T N 3.716 118.344 114.554 0.123 0.000 2.883 41 T HA 0.421 4.771 4.350 -0.000 0.000 0.301 41 T C -0.221 174.365 174.700 -0.190 0.000 1.158 41 T CA -0.449 61.556 62.100 -0.158 0.000 1.007 41 T CB 1.543 70.227 68.868 -0.306 0.000 1.186 41 T HN 0.682 nan 8.240 nan 0.000 0.499 42 E N 2.028 122.096 120.200 -0.220 0.000 2.465 42 E HA 0.133 4.483 4.350 -0.000 0.000 0.195 42 E C 0.998 177.522 176.600 -0.127 0.000 1.028 42 E CA -0.104 56.211 56.400 -0.142 0.000 0.899 42 E CB 0.272 29.902 29.700 -0.117 0.000 1.032 42 E HN 0.306 nan 8.360 nan 0.000 0.468 43 L N 0.502 121.598 121.223 -0.212 0.000 2.376 43 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 43 L C 2.044 178.925 176.870 0.018 0.000 1.133 43 L CA 1.314 56.074 54.840 -0.133 0.000 0.816 43 L CB -0.461 41.434 42.059 -0.273 0.000 0.933 43 L HN 0.018 nan 8.230 nan 0.000 0.449 44 S N -0.544 115.125 115.700 -0.052 0.000 2.402 44 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 44 S C 2.123 176.826 174.600 0.172 0.000 1.030 44 S CA 1.456 59.622 58.200 -0.056 0.000 1.003 44 S CB -0.413 62.498 63.200 -0.482 0.000 0.813 44 S HN 0.695 nan 8.310 nan 0.000 0.477 45 S N 1.346 117.100 115.700 0.090 0.000 2.428 45 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 45 S C 1.912 176.581 174.600 0.115 0.000 1.014 45 S CA 1.349 59.612 58.200 0.105 0.000 0.957 45 S CB -0.693 62.542 63.200 0.058 0.000 0.784 45 S HN 0.719 nan 8.310 nan 0.000 0.499 46 T N -0.473 114.147 114.554 0.110 0.000 3.018 46 T HA 0.370 4.720 4.350 -0.000 0.000 0.246 46 T C 0.537 175.312 174.700 0.125 0.000 1.026 46 T CA -0.049 62.110 62.100 0.097 0.000 1.081 46 T CB -0.047 68.859 68.868 0.063 0.000 0.970 46 T HN 0.768 nan 8.240 nan 0.000 0.475 47 R N -0.750 119.856 120.500 0.177 0.000 2.764 47 R HA 0.649 4.989 4.340 -0.000 0.000 0.276 47 R C -0.251 176.227 176.300 0.297 0.000 1.021 47 R CA -0.893 55.325 56.100 0.197 0.000 0.870 47 R CB 0.250 30.641 30.300 0.152 0.000 1.293 47 R HN 0.090 nan 8.270 nan 0.000 0.469 48 G N -0.423 108.519 108.800 0.237 0.000 2.562 48 G HA2 0.574 4.534 3.960 -0.000 0.000 0.275 48 G HA3 0.574 4.534 3.960 -0.000 0.000 0.275 48 G C -1.270 173.668 174.900 0.063 0.000 1.196 48 G CA -0.435 44.746 45.100 0.134 0.000 0.908 48 G HN 0.721 nan 8.290 nan 0.000 0.524 49 Y N -2.224 117.736 120.300 -0.566 0.000 2.604 49 Y HA 0.657 5.207 4.550 -0.000 0.000 0.331 49 Y C -0.403 174.962 175.900 -0.892 0.000 1.158 49 Y CA -1.413 56.379 58.100 -0.514 0.000 1.056 49 Y CB 0.995 39.309 38.460 -0.243 0.000 1.330 49 Y HN 0.633 nan 8.280 nan 0.000 0.457 50 S N 1.606 117.209 115.700 -0.162 0.000 2.499 50 S HA 0.510 4.980 4.470 -0.000 0.000 0.279 50 S C 0.182 174.799 174.600 0.028 0.000 1.219 50 S CA -0.528 57.694 58.200 0.037 0.000 1.062 50 S CB 0.294 63.629 63.200 0.225 0.000 0.978 50 S HN 0.731 nan 8.310 nan 0.000 0.489 51 I N 3.256 123.849 120.570 0.039 0.000 2.628 51 I HA 0.322 4.492 4.170 -0.000 0.000 0.255 51 I C -0.031 176.190 176.117 0.174 0.000 1.119 51 I CA 0.355 61.655 61.300 -0.001 0.000 1.448 51 I CB 0.224 38.139 38.000 -0.141 0.000 1.133 51 I HN 0.627 nan 8.210 nan 0.000 0.438 52 F N 0.589 120.579 119.950 0.067 0.000 2.787 52 F HA 0.437 4.964 4.527 -0.000 0.000 0.340 52 F C -0.575 175.296 175.800 0.117 0.000 1.232 52 F CA -0.618 57.439 58.000 0.096 0.000 1.051 52 F CB 1.487 40.556 39.000 0.116 0.000 1.330 52 F HN -0.361 nan 8.300 nan 0.000 0.522 53 S N 5.957 121.507 115.700 -0.251 0.000 2.456 53 S HA 0.474 4.943 4.470 -0.000 0.000 0.316 53 S C -1.788 172.639 174.600 -0.288 0.000 1.089 53 S CA -0.287 57.816 58.200 -0.162 0.000 1.101 53 S CB 0.499 63.652 63.200 -0.079 0.000 0.995 53 S HN 0.592 nan 8.310 nan 0.000 0.468 54 Y N 4.439 124.570 120.300 -0.281 0.000 2.376 54 Y HA 0.655 5.205 4.550 -0.000 0.000 0.326 54 Y C -0.377 175.444 175.900 -0.132 0.000 0.970 54 Y CA -0.595 57.357 58.100 -0.246 0.000 1.248 54 Y CB 0.797 39.163 38.460 -0.156 0.000 1.117 54 Y HN 0.785 nan 8.280 nan 0.000 0.476 55 A N 4.033 126.737 122.820 -0.193 0.000 2.337 55 A HA 0.849 5.169 4.320 -0.000 0.000 0.331 55 A C -0.514 177.079 177.584 0.015 0.000 1.137 55 A CA -0.571 51.429 52.037 -0.062 0.000 0.807 55 A CB 1.327 20.269 19.000 -0.097 0.000 1.250 55 A HN 0.635 nan 8.150 nan 0.000 0.468 56 T N 0.654 115.324 114.554 0.194 0.000 2.942 56 T HA 0.307 4.656 4.350 -0.000 0.000 0.289 56 T C 1.059 175.937 174.700 0.296 0.000 1.044 56 T CA -0.735 61.533 62.100 0.280 0.000 1.023 56 T CB 1.321 70.293 68.868 0.174 0.000 1.123 56 T HN 0.606 nan 8.240 nan 0.000 0.512 57 K N 1.102 121.512 120.400 0.017 0.000 2.152 57 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 57 K C 1.935 178.517 176.600 -0.029 0.000 1.048 57 K CA 1.319 57.507 56.287 -0.165 0.000 0.933 57 K CB 0.020 32.303 32.500 -0.362 0.000 0.721 57 K HN 0.417 nan 8.250 nan 0.000 0.447 58 R N 0.228 120.732 120.500 0.006 0.000 2.140 58 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 58 R C 0.690 177.018 176.300 0.046 0.000 1.059 58 R CA 0.387 56.500 56.100 0.021 0.000 1.000 58 R CB 0.212 30.528 30.300 0.027 0.000 0.910 58 R HN 0.013 nan 8.270 nan 0.000 0.455 59 Q N 0.775 120.619 119.800 0.074 0.000 2.275 59 Q HA 0.040 4.379 4.340 -0.000 0.000 0.266 59 Q C -0.571 175.467 176.000 0.063 0.000 1.002 59 Q CA -0.427 55.414 55.803 0.064 0.000 0.761 59 Q CB 1.552 30.341 28.738 0.086 0.000 1.255 59 Q HN 0.097 nan 8.270 nan 0.000 0.446 60 D N 2.171 122.588 120.400 0.027 0.000 2.269 60 D HA -0.070 4.569 4.640 -0.000 0.000 0.208 60 D C -0.429 175.869 176.300 -0.002 0.000 0.963 60 D CA 0.533 54.540 54.000 0.012 0.000 0.864 60 D CB 0.273 41.066 40.800 -0.012 0.000 0.936 60 D HN 0.372 nan 8.370 nan 0.000 0.505 61 N N 0.655 119.345 118.700 -0.017 0.000 2.806 61 N HA 0.082 4.822 4.740 -0.000 0.000 0.315 61 N C 0.572 176.051 175.510 -0.052 0.000 1.738 61 N CA -0.213 52.812 53.050 -0.043 0.000 0.993 61 N CB 1.275 39.706 38.487 -0.093 0.000 1.324 61 N HN 0.114 nan 8.380 nan 0.000 0.493 62 E N 0.815 121.036 120.200 0.035 0.000 2.047 62 E HA 0.114 4.463 4.350 -0.000 0.000 0.191 62 E C -0.209 176.321 176.600 -0.117 0.000 0.987 62 E CA 1.256 57.684 56.400 0.046 0.000 0.799 62 E CB 0.296 30.156 29.700 0.268 0.000 0.752 62 E HN 0.400 nan 8.360 nan 0.000 0.449 63 I N 1.030 121.558 120.570 -0.071 0.000 2.478 63 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 63 I C -1.393 174.742 176.117 0.029 0.000 1.042 63 I CA -1.066 60.119 61.300 -0.191 0.000 1.067 63 I CB 2.030 39.762 38.000 -0.447 0.000 1.233 63 I HN -0.013 nan 8.210 nan 0.000 0.431 64 L N 8.265 129.477 121.223 -0.018 0.000 2.441 64 L HA 0.604 4.944 4.340 -0.000 0.000 0.270 64 L C -1.170 175.860 176.870 0.266 0.000 0.973 64 L CA -0.096 54.824 54.840 0.134 0.000 0.842 64 L CB 1.556 43.641 42.059 0.044 0.000 1.239 64 L HN 0.421 nan 8.230 nan 0.000 0.406 65 I N 5.415 126.247 120.570 0.437 0.000 2.321 65 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 65 I C -0.969 175.408 176.117 0.435 0.000 0.998 65 I CA -0.331 61.278 61.300 0.515 0.000 1.227 65 I CB 1.144 39.429 38.000 0.475 0.000 1.368 65 I HN 0.550 nan 8.210 nan 0.000 0.466 66 F N 6.738 126.823 119.950 0.225 0.000 2.601 66 F HA 0.440 4.967 4.527 -0.000 0.000 0.309 66 F C -1.579 174.235 175.800 0.024 0.000 1.089 66 F CA -0.747 57.295 58.000 0.071 0.000 0.940 66 F CB 2.302 41.315 39.000 0.021 0.000 1.273 66 F HN 0.445 nan 8.300 nan 0.000 0.450 67 W N 6.316 127.044 121.300 -0.954 0.000 2.329 67 W HA 0.528 5.187 4.660 -0.000 0.000 0.312 67 W C -1.223 174.893 176.519 -0.672 0.000 1.054 67 W CA -0.720 56.114 57.345 -0.851 0.000 1.245 67 W CB 1.651 30.246 29.460 -1.442 0.000 1.255 67 W HN 0.671 nan 8.180 nan 0.000 0.436 68 S N 5.257 120.558 115.700 -0.666 0.000 2.489 68 S HA 0.311 4.781 4.470 -0.000 0.000 0.291 68 S C -0.277 174.024 174.600 -0.498 0.000 1.151 68 S CA -0.789 57.246 58.200 -0.275 0.000 1.082 68 S CB 2.171 65.360 63.200 -0.018 0.000 1.019 68 S HN 0.555 nan 8.310 nan 0.000 0.492 69 K N 1.473 121.798 120.400 -0.125 0.000 2.489 69 K HA -0.035 4.285 4.320 -0.000 0.000 0.278 69 K C -0.449 176.115 176.600 -0.061 0.000 1.000 69 K CA 0.573 56.871 56.287 0.018 0.000 1.012 69 K CB -0.033 32.538 32.500 0.118 0.000 0.903 69 K HN 0.776 nan 8.250 nan 0.000 0.485 70 D N 2.058 122.467 120.400 0.015 0.000 3.059 70 D HA -0.234 4.406 4.640 -0.000 0.000 0.220 70 D C 0.472 176.702 176.300 -0.116 0.000 1.169 70 D CA 1.425 55.420 54.000 -0.007 0.000 0.902 70 D CB -0.920 39.887 40.800 0.012 0.000 1.116 70 D HN 0.570 nan 8.370 nan 0.000 0.417 71 I N -1.904 118.491 120.570 -0.292 0.000 3.669 71 I HA 0.427 4.597 4.170 -0.000 0.000 0.255 71 I C 1.524 177.348 176.117 -0.489 0.000 1.144 71 I CA 0.556 61.661 61.300 -0.324 0.000 1.447 71 I CB 0.602 38.422 38.000 -0.301 0.000 1.622 71 I HN 0.223 nan 8.210 nan 0.000 0.435 72 G N -0.137 108.069 108.800 -0.989 0.000 2.291 72 G HA2 0.035 3.995 3.960 -0.000 0.000 0.249 72 G HA3 0.035 3.995 3.960 -0.000 0.000 0.249 72 G C -1.747 172.432 174.900 -1.202 0.000 1.340 72 G CA -0.857 43.482 45.100 -1.268 0.000 1.017 72 G HN -0.038 nan 8.290 nan 0.000 0.470 73 Y N 1.164 121.244 120.300 -0.367 0.000 2.377 73 Y HA 0.543 5.093 4.550 -0.000 0.000 0.330 73 Y C 1.106 176.928 175.900 -0.130 0.000 1.108 73 Y CA 0.519 58.528 58.100 -0.152 0.000 1.308 73 Y CB 1.658 39.988 38.460 -0.217 0.000 1.216 73 Y HN 0.620 nan 8.280 nan 0.000 0.518 74 S N 4.845 120.640 115.700 0.158 0.000 2.449 74 S HA 0.595 5.065 4.470 -0.000 0.000 0.310 74 S C -1.371 173.440 174.600 0.351 0.000 1.096 74 S CA -0.594 57.707 58.200 0.168 0.000 1.095 74 S CB 0.312 63.581 63.200 0.115 0.000 1.007 74 S HN 0.459 nan 8.310 nan 0.000 0.474 75 F N 3.687 123.733 119.950 0.160 0.000 2.467 75 F HA 0.636 5.163 4.527 -0.000 0.000 0.336 75 F C -0.450 175.426 175.800 0.127 0.000 1.123 75 F CA -0.232 57.914 58.000 0.244 0.000 0.964 75 F CB 1.966 41.209 39.000 0.405 0.000 1.136 75 F HN 0.603 nan 8.300 nan 0.000 0.447 76 T N 5.806 120.129 114.554 -0.385 0.000 2.812 76 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 76 T C -1.150 173.186 174.700 -0.606 0.000 0.990 76 T CA -0.606 61.258 62.100 -0.394 0.000 0.960 76 T CB 1.589 70.325 68.868 -0.220 0.000 0.948 76 T HN 0.334 nan 8.240 nan 0.000 0.438 77 V N 2.076 121.652 119.914 -0.564 0.000 2.531 77 V HA 0.671 4.791 4.120 -0.000 0.000 0.301 77 V C 0.985 176.713 176.094 -0.610 0.000 1.034 77 V CA -0.488 61.443 62.300 -0.615 0.000 0.865 77 V CB 1.372 32.705 31.823 -0.816 0.000 0.995 77 V HN 1.208 nan 8.190 nan 0.000 0.424 78 G N 3.452 111.912 108.800 -0.566 0.000 2.341 78 G HA2 0.044 4.004 3.960 -0.000 0.000 0.292 78 G HA3 0.044 4.004 3.960 -0.000 0.000 0.292 78 G C 1.257 175.936 174.900 -0.368 0.000 1.021 78 G CA 1.057 45.795 45.100 -0.604 0.000 0.905 78 G HN 2.329 nan 8.290 nan 0.000 0.508 79 G N -2.106 106.542 108.800 -0.254 0.000 2.253 79 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.251 79 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.251 79 G C 0.639 175.428 174.900 -0.184 0.000 0.998 79 G CA 0.748 45.740 45.100 -0.180 0.000 0.621 79 G HN 1.765 nan 8.290 nan 0.000 0.524 80 S N 0.960 116.523 115.700 -0.229 0.000 2.513 80 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 80 S C -0.037 174.461 174.600 -0.170 0.000 1.254 80 S CA -0.218 57.875 58.200 -0.178 0.000 1.053 80 S CB 1.824 64.924 63.200 -0.166 0.000 0.958 80 S HN 0.517 nan 8.310 nan 0.000 0.491 81 E N 3.338 123.462 120.200 -0.127 0.000 2.183 81 E HA 0.576 4.926 4.350 -0.000 0.000 0.271 81 E C -0.802 175.751 176.600 -0.079 0.000 0.919 81 E CA -0.708 55.629 56.400 -0.105 0.000 0.781 81 E CB 0.796 30.428 29.700 -0.113 0.000 1.140 81 E HN 0.691 nan 8.360 nan 0.000 0.402 82 I N 0.469 121.012 120.570 -0.044 0.000 2.846 82 I HA 0.508 4.678 4.170 -0.000 0.000 0.307 82 I C -1.341 174.672 176.117 -0.174 0.000 1.053 82 I CA -1.316 59.911 61.300 -0.121 0.000 1.050 82 I CB 1.336 39.246 38.000 -0.150 0.000 1.239 82 I HN 0.315 nan 8.210 nan 0.000 0.439 83 L N 3.115 124.149 121.223 -0.314 0.000 2.331 83 L HA 0.530 4.869 4.340 -0.000 0.000 0.275 83 L C -1.021 175.502 176.870 -0.579 0.000 1.022 83 L CA -0.070 54.587 54.840 -0.305 0.000 0.812 83 L CB 1.323 43.248 42.059 -0.224 0.000 1.257 83 L HN 0.435 nan 8.230 nan 0.000 0.435 84 F N 0.708 120.532 119.950 -0.210 0.000 2.434 84 F HA 0.380 4.907 4.527 -0.000 0.000 0.367 84 F C 0.472 176.183 175.800 -0.148 0.000 1.093 84 F CA -0.885 56.988 58.000 -0.212 0.000 1.085 84 F CB 0.916 39.667 39.000 -0.414 0.000 1.322 84 F HN 0.396 nan 8.300 nan 0.000 0.452 85 E N 1.456 121.645 120.200 -0.018 0.000 2.481 85 E HA 0.268 4.618 4.350 -0.000 0.000 0.263 85 E C -0.733 175.883 176.600 0.026 0.000 0.992 85 E CA 0.415 56.784 56.400 -0.051 0.000 0.938 85 E CB 0.714 30.385 29.700 -0.050 0.000 0.933 85 E HN 0.268 nan 8.360 nan 0.000 0.453 86 V N 5.578 125.486 119.914 -0.011 0.000 2.498 86 V HA 0.303 4.422 4.120 -0.000 0.000 0.283 86 V C -2.296 173.862 176.094 0.107 0.000 1.015 86 V CA -1.470 60.896 62.300 0.110 0.000 0.867 86 V CB 1.505 33.482 31.823 0.257 0.000 1.025 86 V HN 0.628 nan 8.190 nan 0.000 0.441 87 P HA 0.477 nan 4.420 nan 0.000 0.282 87 P C -0.113 177.249 177.300 0.103 0.000 1.259 87 P CA -0.428 62.721 63.100 0.081 0.000 0.826 87 P CB 0.527 32.256 31.700 0.049 0.000 1.064 88 E N -0.865 119.392 120.200 0.095 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 0.101 0.000 1.278 88 E CA -0.095 56.356 56.400 0.085 0.000 0.694 88 E CB -2.069 27.668 29.700 0.062 0.000 1.166 88 E HN 0.117 nan 8.360 nan 0.000 0.370 89 V N 1.260 121.251 119.914 0.128 0.000 2.872 89 V HA 0.262 4.382 4.120 -0.000 0.000 0.307 89 V C 0.590 176.719 176.094 0.059 0.000 1.072 89 V CA 1.151 63.514 62.300 0.106 0.000 1.148 89 V CB 1.574 33.447 31.823 0.082 0.000 0.954 89 V HN 0.589 nan 8.190 nan 0.000 0.490 90 T N 4.352 118.932 114.554 0.043 0.000 2.925 90 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 90 T C -0.539 174.177 174.700 0.027 0.000 1.021 90 T CA -0.242 61.879 62.100 0.034 0.000 1.042 90 T CB 1.515 70.402 68.868 0.031 0.000 1.037 90 T HN 0.878 nan 8.240 nan 0.000 0.481 91 V N 4.365 124.307 119.914 0.047 0.000 2.326 91 V HA 0.712 4.832 4.120 -0.000 0.000 0.249 91 V C -0.114 176.042 176.094 0.103 0.000 1.114 91 V CA 0.505 62.865 62.300 0.099 0.000 1.028 91 V CB -1.228 30.657 31.823 0.104 0.000 1.170 91 V HN 1.071 nan 8.190 nan 0.000 0.494 92 A N 6.742 129.583 122.820 0.036 0.000 2.608 92 A HA 0.850 5.170 4.320 -0.000 0.000 0.292 92 A C -3.189 174.119 177.584 -0.459 0.000 1.066 92 A CA -1.384 50.514 52.037 -0.232 0.000 0.676 92 A CB 1.491 20.405 19.000 -0.142 0.000 1.277 92 A HN 0.542 nan 8.150 nan 0.000 0.413 93 P HA 0.307 nan 4.420 nan 0.000 0.265 93 P C -0.740 176.362 177.300 -0.330 0.000 1.187 93 P CA 0.166 62.953 63.100 -0.522 0.000 0.766 93 P CB 0.522 32.070 31.700 -0.253 0.000 0.820 94 V N 3.421 123.039 119.914 -0.492 0.000 2.604 94 V HA 0.297 4.417 4.120 -0.000 0.000 0.305 94 V C -0.113 175.713 176.094 -0.446 0.000 1.043 94 V CA -0.519 61.518 62.300 -0.439 0.000 0.888 94 V CB 1.662 33.134 31.823 -0.585 0.000 0.995 94 V HN 0.619 nan 8.190 nan 0.000 0.429 95 H N 5.778 124.591 119.070 -0.427 0.000 2.466 95 H HA 0.662 5.218 4.556 -0.000 0.000 0.338 95 H C -1.028 174.066 175.328 -0.389 0.000 1.091 95 H CA -0.485 55.198 56.048 -0.609 0.000 1.207 95 H CB 1.804 31.158 29.762 -0.680 0.000 1.466 95 H HN 0.760 nan 8.280 nan 0.000 0.493 96 I N 2.152 122.216 120.570 -0.844 0.000 2.689 96 I HA 0.467 4.636 4.170 -0.000 0.000 0.299 96 I C -1.205 174.425 176.117 -0.811 0.000 1.059 96 I CA -0.784 60.088 61.300 -0.713 0.000 1.055 96 I CB 1.994 39.608 38.000 -0.643 0.000 1.243 96 I HN 0.394 nan 8.210 nan 0.000 0.425 97 c N 3.221 121.431 118.600 -0.650 0.000 2.498 97 c HA 0.819 5.389 4.570 -0.000 0.000 0.316 97 c C 0.144 173.868 174.090 -0.610 0.000 1.209 97 c CA -0.081 55.916 56.329 -0.554 0.000 1.518 97 c CB 1.693 43.891 42.510 -0.519 0.000 2.147 97 c HN 0.891 nan 8.230 nan 0.000 0.483 98 T N 2.032 116.274 114.554 -0.520 0.000 2.952 98 T HA 0.774 5.124 4.350 -0.000 0.000 0.305 98 T C -0.776 173.747 174.700 -0.294 0.000 1.064 98 T CA -0.181 61.593 62.100 -0.543 0.000 1.008 98 T CB 1.175 69.622 68.868 -0.702 0.000 1.078 98 T HN 0.971 nan 8.240 nan 0.000 0.459 99 S N 3.397 118.920 115.700 -0.295 0.000 2.595 99 S HA 0.851 5.321 4.470 -0.000 0.000 0.281 99 S C -1.744 172.744 174.600 -0.187 0.000 1.117 99 S CA -0.924 57.114 58.200 -0.269 0.000 0.873 99 S CB 1.811 64.868 63.200 -0.239 0.000 1.108 99 S HN 0.932 nan 8.310 nan 0.000 0.477 100 W N 1.358 122.297 121.300 -0.601 0.000 3.256 100 W HA 0.640 5.300 4.660 -0.000 0.000 0.324 100 W C -1.834 174.522 176.519 -0.273 0.000 1.196 100 W CA -0.343 56.780 57.345 -0.370 0.000 1.206 100 W CB 1.332 30.571 29.460 -0.368 0.000 1.385 100 W HN 0.952 nan 8.180 nan 0.000 0.522 101 E N 3.855 123.435 120.200 -1.032 0.000 2.218 101 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 101 E C 0.140 175.927 176.600 -1.355 0.000 0.879 101 E CA -0.125 55.678 56.400 -0.994 0.000 0.762 101 E CB 2.431 31.865 29.700 -0.443 0.000 1.166 101 E HN 0.459 nan 8.360 nan 0.000 0.415 102 S N 3.517 118.389 115.700 -1.379 0.000 2.356 102 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 102 S C 1.895 176.331 174.600 -0.274 0.000 1.032 102 S CA 1.881 59.666 58.200 -0.692 0.000 1.005 102 S CB -0.222 62.853 63.200 -0.208 0.000 0.867 102 S HN 0.646 nan 8.310 nan 0.000 0.449 103 A N 0.814 123.494 122.820 -0.234 0.000 1.927 103 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 103 A C 2.415 179.939 177.584 -0.100 0.000 1.185 103 A CA 2.788 54.753 52.037 -0.119 0.000 0.639 103 A CB -0.919 18.021 19.000 -0.101 0.000 0.820 103 A HN 0.894 nan 8.150 nan 0.000 0.451 104 S N -4.050 111.561 115.700 -0.148 0.000 2.524 104 S HA 0.432 4.902 4.470 -0.000 0.000 0.222 104 S C 1.480 176.039 174.600 -0.068 0.000 1.040 104 S CA 1.112 59.257 58.200 -0.091 0.000 0.915 104 S CB 0.222 63.368 63.200 -0.091 0.000 0.831 104 S HN 2.034 nan 8.310 nan 0.000 0.492 105 G N 1.540 110.262 108.800 -0.130 0.000 2.159 105 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.256 105 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.256 105 G C 0.007 174.929 174.900 0.037 0.000 0.977 105 G CA 0.200 45.300 45.100 0.001 0.000 0.652 105 G HN 0.593 nan 8.290 nan 0.000 0.531 106 I N 1.523 122.060 120.570 -0.055 0.000 2.517 106 I HA 0.358 4.528 4.170 -0.000 0.000 0.285 106 I C 1.062 177.213 176.117 0.057 0.000 1.106 106 I CA -0.306 60.999 61.300 0.007 0.000 1.402 106 I CB 1.079 39.061 38.000 -0.031 0.000 1.399 106 I HN 0.194 nan 8.210 nan 0.000 0.535 107 V N 3.755 123.776 119.914 0.179 0.000 2.547 107 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 107 V C -0.380 175.791 176.094 0.127 0.000 1.040 107 V CA -0.558 61.871 62.300 0.215 0.000 0.913 107 V CB 1.738 33.821 31.823 0.434 0.000 0.992 107 V HN 0.718 nan 8.190 nan 0.000 0.449 108 E N 3.376 123.584 120.200 0.014 0.000 2.212 108 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 108 E C -1.833 174.671 176.600 -0.160 0.000 0.902 108 E CA -0.459 55.931 56.400 -0.016 0.000 0.779 108 E CB 2.852 32.640 29.700 0.147 0.000 1.172 108 E HN 0.744 nan 8.360 nan 0.000 0.409 109 F N 2.367 121.978 119.950 -0.565 0.000 2.539 109 F HA 0.386 4.913 4.527 -0.000 0.000 0.328 109 F C -1.666 173.777 175.800 -0.596 0.000 1.148 109 F CA -0.636 56.912 58.000 -0.754 0.000 0.940 109 F CB 0.918 38.928 39.000 -1.650 0.000 1.194 109 F HN 0.421 nan 8.300 nan 0.000 0.438 110 W N 6.238 127.144 121.300 -0.658 0.000 2.475 110 W HA 0.673 5.333 4.660 -0.000 0.000 0.317 110 W C -1.358 174.868 176.519 -0.489 0.000 1.046 110 W CA -1.072 55.997 57.345 -0.460 0.000 1.215 110 W CB 1.648 30.860 29.460 -0.413 0.000 1.335 110 W HN 0.158 nan 8.180 nan 0.000 0.471 111 V N 4.449 124.270 119.914 -0.155 0.000 2.357 111 V HA 0.186 4.306 4.120 -0.000 0.000 0.284 111 V C -0.113 175.870 176.094 -0.185 0.000 1.018 111 V CA -0.944 61.262 62.300 -0.157 0.000 0.841 111 V CB 1.322 33.123 31.823 -0.037 0.000 0.991 111 V HN 0.658 nan 8.190 nan 0.000 0.437 112 D N 4.498 124.752 120.400 -0.243 0.000 2.708 112 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 112 D C 1.320 176.988 176.300 -1.052 0.000 1.146 112 D CA 1.693 55.416 54.000 -0.461 0.000 0.662 112 D CB -0.987 39.716 40.800 -0.162 0.000 1.059 112 D HN 1.393 nan 8.370 nan 0.000 0.428 113 G N -1.081 107.166 108.800 -0.922 0.000 2.176 113 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 113 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 113 G C 0.183 175.040 174.900 -0.071 0.000 0.979 113 G CA 0.536 45.217 45.100 -0.699 0.000 0.641 113 G HN 0.331 nan 8.290 nan 0.000 0.530 114 K N 1.140 121.478 120.400 -0.103 0.000 2.235 114 K HA 0.523 4.843 4.320 -0.000 0.000 0.266 114 K C -2.800 173.575 176.600 -0.375 0.000 0.980 114 K CA -2.079 54.126 56.287 -0.136 0.000 0.849 114 K CB 2.552 34.965 32.500 -0.145 0.000 1.098 114 K HN 0.108 nan 8.250 nan 0.000 0.445 115 P HA 0.244 nan 4.420 nan 0.000 0.281 115 P C -0.186 176.696 177.300 -0.696 0.000 1.252 115 P CA -0.502 61.740 63.100 -1.431 0.000 0.778 115 P CB 0.747 31.394 31.700 -1.756 0.000 0.895 116 R N 1.530 121.689 120.500 -0.568 0.000 2.652 116 R HA 0.326 4.665 4.340 -0.000 0.000 0.271 116 R C 0.292 176.462 176.300 -0.217 0.000 1.129 116 R CA -1.065 54.877 56.100 -0.264 0.000 1.200 116 R CB 0.152 30.345 30.300 -0.179 0.000 1.146 116 R HN 0.294 nan 8.270 nan 0.000 0.581 117 V N 1.471 121.361 119.914 -0.040 0.000 3.096 117 V HA 0.025 4.145 4.120 -0.000 0.000 0.306 117 V C 0.556 176.680 176.094 0.050 0.000 1.088 117 V CA 0.130 62.417 62.300 -0.022 0.000 1.129 117 V CB 0.502 32.328 31.823 0.005 0.000 1.014 117 V HN 0.544 nan 8.190 nan 0.000 0.486 118 R N 3.978 124.486 120.500 0.014 0.000 2.490 118 R HA 0.463 4.802 4.340 -0.000 0.000 0.280 118 R C -0.467 175.882 176.300 0.082 0.000 1.077 118 R CA -0.250 55.883 56.100 0.055 0.000 1.065 118 R CB 0.788 31.097 30.300 0.016 0.000 1.003 118 R HN 0.676 nan 8.270 nan 0.000 0.470 119 K N 0.181 120.658 120.400 0.128 0.000 2.372 119 K HA 0.393 4.712 4.320 -0.000 0.000 0.251 119 K C -0.911 175.749 176.600 0.100 0.000 1.055 119 K CA -0.812 55.523 56.287 0.079 0.000 0.879 119 K CB 2.156 34.663 32.500 0.011 0.000 1.384 119 K HN 0.338 nan 8.250 nan 0.000 0.465 120 S N 0.768 116.513 115.700 0.075 0.000 2.482 120 S HA 0.703 5.173 4.470 -0.000 0.000 0.303 120 S C -1.770 172.911 174.600 0.134 0.000 1.091 120 S CA -0.668 57.592 58.200 0.099 0.000 1.057 120 S CB 0.519 63.753 63.200 0.057 0.000 1.031 120 S HN 0.399 nan 8.310 nan 0.000 0.485 121 L N 4.648 126.002 121.223 0.218 0.000 2.614 121 L HA 0.513 4.852 4.340 -0.000 0.000 0.264 121 L C -0.792 176.292 176.870 0.356 0.000 0.940 121 L CA -0.041 54.940 54.840 0.235 0.000 0.903 121 L CB 1.399 43.621 42.059 0.271 0.000 1.306 121 L HN 0.745 nan 8.230 nan 0.000 0.410 122 K N 2.800 123.325 120.400 0.209 0.000 3.257 122 K HA -0.223 4.097 4.320 -0.000 0.000 0.270 122 K C -0.026 176.850 176.600 0.459 0.000 0.984 122 K CA 0.737 57.176 56.287 0.253 0.000 0.739 122 K CB -0.790 31.735 32.500 0.041 0.000 1.351 122 K HN 0.741 nan 8.250 nan 0.000 0.463 123 K N 0.257 120.828 120.400 0.285 0.000 2.451 123 K HA 0.099 4.418 4.320 -0.000 0.000 0.280 123 K C 1.298 178.037 176.600 0.232 0.000 1.020 123 K CA 1.353 57.764 56.287 0.207 0.000 1.008 123 K CB 0.104 32.669 32.500 0.108 0.000 0.917 123 K HN 0.527 nan 8.250 nan 0.000 0.478 124 G N 2.844 111.771 108.800 0.211 0.000 2.205 124 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 124 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 124 G C -0.030 175.045 174.900 0.292 0.000 0.980 124 G CA 0.528 45.745 45.100 0.194 0.000 0.632 124 G HN 0.735 nan 8.290 nan 0.000 0.533 125 Y N 1.611 122.100 120.300 0.315 0.000 2.335 125 Y HA 0.492 5.042 4.550 -0.000 0.000 0.348 125 Y C 0.618 176.753 175.900 0.391 0.000 1.280 125 Y CA 1.234 59.516 58.100 0.303 0.000 1.504 125 Y CB 0.954 39.574 38.460 0.267 0.000 1.366 125 Y HN 0.102 nan 8.280 nan 0.000 0.621 126 T N 3.525 117.862 114.554 -0.361 0.000 2.928 126 T HA 0.376 4.726 4.350 -0.000 0.000 0.296 126 T C -1.346 173.228 174.700 -0.209 0.000 1.000 126 T CA -0.640 61.426 62.100 -0.057 0.000 0.989 126 T CB 1.059 69.895 68.868 -0.054 0.000 1.005 126 T HN 0.447 nan 8.240 nan 0.000 0.442 127 V N 3.153 123.171 119.914 0.172 0.000 2.498 127 V HA 0.539 4.658 4.120 -0.000 0.000 0.279 127 V C 1.232 177.427 176.094 0.168 0.000 1.048 127 V CA -0.415 61.993 62.300 0.181 0.000 0.967 127 V CB 1.306 33.204 31.823 0.125 0.000 0.988 127 V HN 1.035 nan 8.190 nan 0.000 0.473 128 G N 3.172 112.082 108.800 0.184 0.000 2.554 128 G HA2 0.387 4.347 3.960 -0.000 0.000 0.238 128 G HA3 0.387 4.347 3.960 -0.000 0.000 0.238 128 G C 0.786 175.832 174.900 0.244 0.000 1.259 128 G CA 0.249 45.454 45.100 0.174 0.000 0.843 128 G HN 1.052 nan 8.290 nan 0.000 0.582 129 A N 0.614 123.541 122.820 0.179 0.000 2.169 129 A HA 0.271 4.591 4.320 -0.000 0.000 0.210 129 A C 1.160 178.825 177.584 0.135 0.000 1.168 129 A CA 0.169 52.317 52.037 0.185 0.000 0.813 129 A CB 0.103 19.192 19.000 0.149 0.000 0.861 129 A HN 0.610 nan 8.150 nan 0.000 0.481 130 E N 1.268 121.535 120.200 0.111 0.000 1.861 130 E HA 0.492 4.842 4.350 -0.000 0.000 0.263 130 E C -0.625 176.082 176.600 0.179 0.000 1.137 130 E CA -0.285 56.179 56.400 0.107 0.000 0.944 130 E CB 0.113 29.839 29.700 0.042 0.000 1.092 130 E HN 0.417 nan 8.360 nan 0.000 0.420 131 A N 2.874 125.737 122.820 0.071 0.000 2.401 131 A HA 0.463 4.783 4.320 -0.000 0.000 0.310 131 A C -0.666 176.724 177.584 -0.323 0.000 1.075 131 A CA -0.686 51.234 52.037 -0.195 0.000 0.746 131 A CB 2.086 20.578 19.000 -0.847 0.000 1.277 131 A HN 0.373 nan 8.150 nan 0.000 0.425 132 S N 1.662 116.980 115.700 -0.636 0.000 2.448 132 S HA 0.593 5.063 4.470 -0.000 0.000 0.320 132 S C -0.671 173.612 174.600 -0.527 0.000 1.071 132 S CA -0.455 57.325 58.200 -0.699 0.000 1.113 132 S CB -0.491 62.031 63.200 -1.131 0.000 0.972 132 S HN 0.452 nan 8.310 nan 0.000 0.465 133 I N 6.221 126.561 120.570 -0.384 0.000 2.330 133 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 133 I C -0.430 175.548 176.117 -0.231 0.000 1.001 133 I CA -0.453 60.639 61.300 -0.347 0.000 1.193 133 I CB 1.212 39.081 38.000 -0.217 0.000 1.345 133 I HN 0.489 nan 8.210 nan 0.000 0.461 134 I N 6.804 127.208 120.570 -0.277 0.000 2.499 134 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 134 I C -1.037 174.990 176.117 -0.151 0.000 1.048 134 I CA -0.836 60.371 61.300 -0.155 0.000 1.062 134 I CB 2.293 40.185 38.000 -0.180 0.000 1.238 134 I HN 0.268 nan 8.210 nan 0.000 0.426 135 L N 5.046 126.251 121.223 -0.030 0.000 2.295 135 L HA 0.653 4.993 4.340 -0.000 0.000 0.285 135 L C 0.922 177.691 176.870 -0.169 0.000 1.035 135 L CA 0.257 55.097 54.840 -0.001 0.000 0.806 135 L CB 0.946 43.129 42.059 0.208 0.000 1.214 135 L HN 0.897 nan 8.230 nan 0.000 0.426 136 G N 1.600 110.148 108.800 -0.419 0.000 2.259 136 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 136 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 136 G C 0.243 174.848 174.900 -0.491 0.000 1.001 136 G CA -0.398 44.185 45.100 -0.862 0.000 0.627 136 G HN 0.456 nan 8.290 nan 0.000 0.501 137 Q N -0.155 119.404 119.800 -0.401 0.000 2.456 137 Q HA 0.577 4.917 4.340 -0.000 0.000 0.283 137 Q C -1.351 174.531 176.000 -0.196 0.000 1.084 137 Q CA -0.772 54.786 55.803 -0.409 0.000 0.801 137 Q CB 2.016 30.113 28.738 -1.068 0.000 1.434 137 Q HN 0.252 nan 8.270 nan 0.000 0.419 138 E N 1.755 121.955 120.200 -0.001 0.000 2.134 138 E HA 0.190 4.540 4.350 -0.000 0.000 0.278 138 E C -1.015 175.694 176.600 0.181 0.000 0.959 138 E CA -0.366 56.097 56.400 0.106 0.000 0.783 138 E CB 0.987 30.804 29.700 0.195 0.000 1.095 138 E HN 0.427 nan 8.360 nan 0.000 0.399 139 Q N 2.946 122.817 119.800 0.120 0.000 2.296 139 Q HA 0.095 4.435 4.340 -0.000 0.000 0.262 139 Q C -0.219 175.787 176.000 0.010 0.000 0.981 139 Q CA -0.030 55.828 55.803 0.092 0.000 0.905 139 Q CB 0.899 29.637 28.738 -0.000 0.000 1.186 139 Q HN 0.366 nan 8.270 nan 0.000 0.399 140 D N 0.196 120.576 120.400 -0.033 0.000 2.407 140 D HA 0.044 4.683 4.640 -0.000 0.000 0.208 140 D C -0.025 176.239 176.300 -0.060 0.000 1.083 140 D CA 0.452 54.422 54.000 -0.050 0.000 0.844 140 D CB 0.682 41.451 40.800 -0.052 0.000 0.967 140 D HN 0.474 nan 8.370 nan 0.000 0.506 141 S N -0.911 114.737 115.700 -0.086 0.000 2.618 141 S HA 0.399 4.869 4.470 -0.000 0.000 0.277 141 S C -0.616 173.973 174.600 -0.019 0.000 1.138 141 S CA -0.926 57.246 58.200 -0.046 0.000 0.844 141 S CB 1.168 64.323 63.200 -0.077 0.000 1.127 141 S HN -0.048 nan 8.310 nan 0.000 0.474 142 F N 2.342 122.232 119.950 -0.100 0.000 2.484 142 F HA 0.427 4.954 4.527 -0.000 0.000 0.355 142 F C 1.509 177.244 175.800 -0.108 0.000 1.170 142 F CA 1.478 59.422 58.000 -0.093 0.000 1.025 142 F CB -0.779 38.176 39.000 -0.075 0.000 1.107 142 F HN 1.262 nan 8.300 nan 0.000 0.589 143 G N 2.861 111.433 108.800 -0.380 0.000 2.157 143 G HA2 0.022 3.982 3.960 -0.000 0.000 0.239 143 G HA3 0.022 3.982 3.960 -0.000 0.000 0.239 143 G C 0.210 174.921 174.900 -0.315 0.000 0.982 143 G CA -0.245 44.659 45.100 -0.327 0.000 0.650 143 G HN 1.501 nan 8.290 nan 0.000 0.527 144 G N -1.071 107.445 108.800 -0.472 0.000 2.500 144 G HA2 0.581 4.541 3.960 -0.000 0.000 0.299 144 G HA3 0.581 4.541 3.960 -0.000 0.000 0.299 144 G C -0.146 174.185 174.900 -0.947 0.000 1.242 144 G CA 0.421 44.884 45.100 -1.062 0.000 0.859 144 G HN 1.254 nan 8.290 nan 0.000 0.481 145 N N -0.719 117.473 118.700 -0.848 0.000 2.726 145 N HA -0.149 4.591 4.740 -0.000 0.000 0.253 145 N C -0.598 174.731 175.510 -0.302 0.000 1.059 145 N CA 0.328 53.115 53.050 -0.438 0.000 0.701 145 N CB -0.968 37.379 38.487 -0.233 0.000 0.899 145 N HN 0.380 nan 8.380 nan 0.000 0.548 146 F N 1.042 120.945 119.950 -0.078 0.000 2.389 146 F HA 0.315 4.842 4.527 -0.000 0.000 0.337 146 F C 1.316 177.103 175.800 -0.022 0.000 1.112 146 F CA -0.608 57.352 58.000 -0.067 0.000 1.192 146 F CB 0.578 39.528 39.000 -0.083 0.000 1.185 146 F HN 0.020 nan 8.300 nan 0.000 0.552 147 E N 0.444 120.765 120.200 0.202 0.000 2.171 147 E HA 0.334 4.683 4.350 -0.000 0.000 0.271 147 E C 0.778 177.455 176.600 0.128 0.000 0.916 147 E CA -0.432 56.047 56.400 0.132 0.000 0.774 147 E CB 1.737 31.498 29.700 0.102 0.000 1.128 147 E HN 0.852 nan 8.360 nan 0.000 0.403 148 G N 1.559 110.423 108.800 0.107 0.000 2.443 148 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 148 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 148 G C 1.395 176.346 174.900 0.086 0.000 1.131 148 G CA 0.759 45.913 45.100 0.089 0.000 0.775 148 G HN 0.521 nan 8.290 nan 0.000 0.547 149 S N -0.758 114.999 115.700 0.096 0.000 2.607 149 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 149 S C 1.499 176.187 174.600 0.146 0.000 0.969 149 S CA 0.533 58.797 58.200 0.107 0.000 0.927 149 S CB 0.118 63.377 63.200 0.099 0.000 0.772 149 S HN 0.504 nan 8.310 nan 0.000 0.533 150 Q N 1.200 121.092 119.800 0.153 0.000 2.127 150 Q HA 0.208 4.548 4.340 -0.000 0.000 0.222 150 Q C -0.207 175.873 176.000 0.134 0.000 0.794 150 Q CA -0.180 55.750 55.803 0.212 0.000 1.010 150 Q CB 1.218 30.140 28.738 0.308 0.000 1.170 150 Q HN 0.680 nan 8.270 nan 0.000 0.479 151 S N 0.222 115.961 115.700 0.065 0.000 2.603 151 S HA 0.370 4.840 4.470 -0.000 0.000 0.268 151 S C -0.161 174.404 174.600 -0.059 0.000 1.317 151 S CA -0.730 57.452 58.200 -0.029 0.000 1.012 151 S CB 1.214 64.394 63.200 -0.035 0.000 0.926 151 S HN 0.256 nan 8.310 nan 0.000 0.539 152 L N 2.696 123.808 121.223 -0.186 0.000 2.265 152 L HA 0.551 4.890 4.340 -0.000 0.000 0.288 152 L C -1.035 175.723 176.870 -0.188 0.000 1.058 152 L CA -0.245 54.455 54.840 -0.233 0.000 0.809 152 L CB 0.953 42.836 42.059 -0.295 0.000 1.179 152 L HN 0.616 nan 8.230 nan 0.000 0.429 153 V N 6.446 126.277 119.914 -0.139 0.000 2.334 153 V HA 0.944 5.064 4.120 -0.000 0.000 0.281 153 V C 0.569 176.654 176.094 -0.014 0.000 1.016 153 V CA 0.390 62.679 62.300 -0.018 0.000 0.832 153 V CB 0.088 31.894 31.823 -0.029 0.000 0.999 153 V HN 1.101 nan 8.190 nan 0.000 0.439 154 G N 4.812 113.688 108.800 0.127 0.000 2.291 154 G HA2 0.110 4.070 3.960 -0.000 0.000 0.249 154 G HA3 0.110 4.070 3.960 -0.000 0.000 0.249 154 G C -1.904 173.187 174.900 0.319 0.000 1.340 154 G CA -0.681 44.492 45.100 0.121 0.000 1.017 154 G HN 0.536 nan 8.290 nan 0.000 0.470 155 D N -0.222 120.404 120.400 0.376 0.000 2.269 155 D HA 0.783 5.423 4.640 -0.000 0.000 0.244 155 D C -0.256 176.451 176.300 0.678 0.000 0.992 155 D CA -0.066 54.248 54.000 0.523 0.000 0.894 155 D CB 2.412 43.493 40.800 0.468 0.000 1.248 155 D HN 0.732 nan 8.370 nan 0.000 0.468 156 I N -0.375 120.626 120.570 0.718 0.000 2.722 156 I HA 0.726 4.896 4.170 -0.000 0.000 0.292 156 I C -0.933 175.526 176.117 0.570 0.000 1.267 156 I CA -0.175 61.511 61.300 0.643 0.000 1.036 156 I CB 1.626 39.938 38.000 0.520 0.000 1.281 156 I HN 0.508 nan 8.210 nan 0.000 0.423 157 G N 3.423 112.425 108.800 0.337 0.000 2.619 157 G HA2 0.222 4.182 3.960 -0.000 0.000 0.305 157 G HA3 0.222 4.182 3.960 -0.000 0.000 0.305 157 G C -0.884 173.589 174.900 -0.711 0.000 1.330 157 G CA -0.640 44.349 45.100 -0.185 0.000 0.789 157 G HN 0.678 nan 8.290 nan 0.000 0.487 158 N N -1.153 116.592 118.700 -1.591 0.000 2.716 158 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 158 N C 0.280 175.446 175.510 -0.574 0.000 1.033 158 N CA 1.000 53.432 53.050 -1.030 0.000 0.727 158 N CB -1.044 37.372 38.487 -0.118 0.000 0.950 158 N HN 0.553 nan 8.380 nan 0.000 0.541 159 V N 0.949 120.447 119.914 -0.694 0.000 2.488 159 V HA 0.262 4.382 4.120 -0.000 0.000 0.277 159 V C 0.674 176.885 176.094 0.195 0.000 1.046 159 V CA -0.239 62.042 62.300 -0.032 0.000 0.986 159 V CB 1.221 33.203 31.823 0.263 0.000 0.989 159 V HN 0.229 nan 8.190 nan 0.000 0.475 160 N N 4.814 123.564 118.700 0.082 0.000 2.277 160 N HA 0.633 5.373 4.740 -0.000 0.000 0.286 160 N C -1.119 174.317 175.510 -0.124 0.000 1.140 160 N CA -0.663 52.363 53.050 -0.040 0.000 0.799 160 N CB 2.929 41.334 38.487 -0.136 0.000 1.596 160 N HN 0.624 nan 8.380 nan 0.000 0.473 161 M N 1.203 120.640 119.600 -0.271 0.000 2.386 161 M HA 0.490 4.970 4.480 -0.000 0.000 0.293 161 M C -1.856 174.367 176.300 -0.129 0.000 1.120 161 M CA -0.535 54.751 55.300 -0.024 0.000 0.909 161 M CB 2.456 35.124 32.600 0.114 0.000 1.661 161 M HN 0.495 nan 8.290 nan 0.000 0.452 162 W N 2.120 123.409 121.300 -0.017 0.000 2.719 162 W HA 0.295 4.955 4.660 -0.000 0.000 0.352 162 W C -0.038 176.500 176.519 0.033 0.000 1.085 162 W CA -0.584 56.711 57.345 -0.083 0.000 1.187 162 W CB 1.564 30.697 29.460 -0.545 0.000 1.417 162 W HN 0.713 nan 8.180 nan 0.000 0.557 163 D N -0.198 120.439 120.400 0.395 0.000 2.358 163 D HA 0.078 4.717 4.640 -0.000 0.000 0.224 163 D C -0.233 176.345 176.300 0.463 0.000 1.123 163 D CA 0.091 54.340 54.000 0.415 0.000 0.833 163 D CB -0.511 40.511 40.800 0.371 0.000 0.946 163 D HN 0.133 nan 8.370 nan 0.000 0.505 164 F N -2.137 117.969 119.950 0.259 0.000 2.726 164 F HA 0.677 5.204 4.527 -0.000 0.000 0.324 164 F C -0.968 174.851 175.800 0.032 0.000 1.140 164 F CA -1.876 56.197 58.000 0.122 0.000 0.964 164 F CB 0.795 39.846 39.000 0.085 0.000 1.399 164 F HN -0.310 nan 8.300 nan 0.000 0.491 165 V N 3.187 123.145 119.914 0.073 0.000 2.432 165 V HA 0.240 4.360 4.120 -0.000 0.000 0.271 165 V C -0.084 175.909 176.094 -0.169 0.000 1.046 165 V CA -0.477 61.745 62.300 -0.129 0.000 0.945 165 V CB 0.707 32.477 31.823 -0.087 0.000 0.992 165 V HN 0.529 nan 8.190 nan 0.000 0.471 166 L N 5.269 126.216 121.223 -0.460 0.000 2.453 166 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 166 L C 0.962 177.635 176.870 -0.327 0.000 1.182 166 L CA 0.810 55.347 54.840 -0.504 0.000 0.858 166 L CB 1.172 42.724 42.059 -0.844 0.000 1.120 166 L HN 0.917 nan 8.230 nan 0.000 0.474 167 S N 3.944 119.507 115.700 -0.229 0.000 2.603 167 S HA 0.341 4.811 4.470 -0.000 0.000 0.268 167 S C -1.806 172.632 174.600 -0.270 0.000 1.317 167 S CA -0.962 57.139 58.200 -0.166 0.000 1.012 167 S CB 0.653 63.798 63.200 -0.091 0.000 0.926 167 S HN 0.520 nan 8.310 nan 0.000 0.539 168 P HA -0.112 nan 4.420 nan 0.000 0.216 168 P C 0.824 177.975 177.300 -0.249 0.000 1.153 168 P CA 1.317 64.295 63.100 -0.203 0.000 0.858 168 P CB -0.038 31.743 31.700 0.135 0.000 0.789 169 D N -0.441 119.874 120.400 -0.141 0.000 2.117 169 D HA -0.151 4.488 4.640 -0.000 0.000 0.197 169 D C 1.834 178.032 176.300 -0.169 0.000 0.987 169 D CA 1.108 55.039 54.000 -0.115 0.000 0.829 169 D CB -0.320 40.444 40.800 -0.060 0.000 0.961 169 D HN 0.356 nan 8.370 nan 0.000 0.460 170 E N 0.587 120.657 120.200 -0.217 0.000 2.051 170 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 170 E C 2.404 178.770 176.600 -0.390 0.000 0.991 170 E CA 0.418 56.665 56.400 -0.255 0.000 0.799 170 E CB -0.012 29.523 29.700 -0.276 0.000 0.748 170 E HN 0.267 nan 8.360 nan 0.000 0.449 171 I N 1.706 121.936 120.570 -0.566 0.000 2.264 171 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 171 I C 2.513 178.343 176.117 -0.477 0.000 1.111 171 I CA 0.805 61.674 61.300 -0.719 0.000 1.382 171 I CB -0.350 36.883 38.000 -1.278 0.000 1.060 171 I HN 0.216 nan 8.210 nan 0.000 0.418 172 N N 0.618 119.099 118.700 -0.365 0.000 2.084 172 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 172 N C 1.969 177.432 175.510 -0.079 0.000 1.030 172 N CA 2.384 55.344 53.050 -0.149 0.000 0.849 172 N CB -0.017 38.425 38.487 -0.075 0.000 1.012 172 N HN 0.430 nan 8.380 nan 0.000 0.423 173 T N -0.700 113.796 114.554 -0.096 0.000 2.833 173 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 173 T C 2.201 176.884 174.700 -0.029 0.000 1.054 173 T CA 0.748 62.829 62.100 -0.032 0.000 1.135 173 T CB -0.454 68.418 68.868 0.007 0.000 0.869 173 T HN 0.198 nan 8.240 nan 0.000 0.466 174 I N -0.283 120.198 120.570 -0.148 0.000 2.226 174 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 174 I C 2.449 178.464 176.117 -0.170 0.000 1.100 174 I CA 1.641 62.799 61.300 -0.238 0.000 1.374 174 I CB -0.452 37.251 38.000 -0.495 0.000 1.057 174 I HN 0.224 nan 8.210 nan 0.000 0.413 175 Y N 1.075 121.169 120.300 -0.342 0.000 2.200 175 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 175 Y C 2.182 177.937 175.900 -0.242 0.000 1.137 175 Y CA 1.448 59.273 58.100 -0.458 0.000 1.163 175 Y CB -0.071 38.163 38.460 -0.377 0.000 0.988 175 Y HN -0.017 nan 8.280 nan 0.000 0.518 176 L N -0.335 120.759 121.223 -0.214 0.000 2.478 176 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 176 L C 1.990 178.776 176.870 -0.139 0.000 1.140 176 L CA 1.668 56.377 54.840 -0.220 0.000 0.842 176 L CB -1.245 40.773 42.059 -0.067 0.000 0.953 176 L HN 0.618 nan 8.230 nan 0.000 0.452 177 G N -1.721 107.041 108.800 -0.062 0.000 2.218 177 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 177 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 177 G C 0.874 175.840 174.900 0.110 0.000 0.994 177 G CA 0.030 45.151 45.100 0.035 0.000 0.637 177 G HN 0.614 nan 8.290 nan 0.000 0.505 178 G N 0.776 109.638 108.800 0.104 0.000 2.846 178 G HA2 0.405 4.365 3.960 -0.000 0.000 0.257 178 G HA3 0.405 4.365 3.960 -0.000 0.000 0.257 178 G C -1.585 173.448 174.900 0.220 0.000 1.253 178 G CA 0.364 45.541 45.100 0.129 0.000 0.918 178 G HN 0.405 nan 8.290 nan 0.000 0.597 179 P HA 0.541 nan 4.420 nan 0.000 0.282 179 P C -0.758 176.692 177.300 0.251 0.000 1.249 179 P CA -0.246 62.900 63.100 0.077 0.000 0.806 179 P CB 0.865 32.592 31.700 0.044 0.000 0.984 180 F N -2.184 117.847 119.950 0.134 0.000 2.770 180 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 180 F C -1.438 174.483 175.800 0.202 0.000 1.154 180 F CA -1.080 57.042 58.000 0.203 0.000 0.923 180 F CB 0.795 39.968 39.000 0.290 0.000 1.301 180 F HN 0.258 nan 8.300 nan 0.000 0.449 181 S N 0.770 116.743 115.700 0.455 0.000 2.746 181 S HA 0.706 5.176 4.470 -0.000 0.000 0.273 181 S C -3.245 171.520 174.600 0.274 0.000 1.172 181 S CA -1.269 57.088 58.200 0.261 0.000 1.116 181 S CB 1.083 64.376 63.200 0.155 0.000 1.057 181 S HN 0.536 nan 8.310 nan 0.000 0.483 182 P HA 0.337 nan 4.420 nan 0.000 0.275 182 P C -0.083 177.036 177.300 -0.301 0.000 1.228 182 P CA -0.549 62.049 63.100 -0.836 0.000 0.786 182 P CB 0.476 31.515 31.700 -1.102 0.000 0.927 183 N N 0.741 119.325 118.700 -0.193 0.000 2.235 183 N HA 0.073 4.813 4.740 -0.000 0.000 0.231 183 N C 0.161 175.706 175.510 0.059 0.000 1.177 183 N CA -0.155 52.922 53.050 0.044 0.000 0.874 183 N CB -0.199 38.412 38.487 0.207 0.000 1.097 183 N HN 0.144 nan 8.380 nan 0.000 0.518 184 V N -0.823 119.088 119.914 -0.005 0.000 3.278 184 V HA 0.363 4.483 4.120 -0.000 0.000 0.215 184 V C -0.396 175.739 176.094 0.069 0.000 1.287 184 V CA 0.230 62.576 62.300 0.076 0.000 1.302 184 V CB 0.109 32.014 31.823 0.136 0.000 1.228 184 V HN 0.033 nan 8.190 nan 0.000 0.523 185 L N 2.072 123.312 121.223 0.029 0.000 2.341 185 L HA 0.605 4.945 4.340 -0.000 0.000 0.278 185 L C -0.605 176.274 176.870 0.014 0.000 1.005 185 L CA -0.026 54.865 54.840 0.086 0.000 0.818 185 L CB 1.303 43.480 42.059 0.195 0.000 1.259 185 L HN 0.214 nan 8.230 nan 0.000 0.418 186 N N 1.684 120.434 118.700 0.083 0.000 2.448 186 N HA 0.091 4.830 4.740 -0.000 0.000 0.279 186 N C 0.365 175.996 175.510 0.201 0.000 1.025 186 N CA -0.519 52.587 53.050 0.094 0.000 0.898 186 N CB 1.174 39.680 38.487 0.032 0.000 1.303 186 N HN 0.696 nan 8.380 nan 0.000 0.495 187 W N 3.801 125.141 121.300 0.066 0.000 2.392 187 W HA -0.066 4.594 4.660 -0.000 0.000 0.279 187 W C 0.732 177.281 176.519 0.050 0.000 1.225 187 W CA 0.714 58.109 57.345 0.084 0.000 1.233 187 W CB 0.450 29.986 29.460 0.126 0.000 1.122 187 W HN 0.569 nan 8.180 nan 0.000 0.561 188 R N -0.267 120.301 120.500 0.112 0.000 2.299 188 R HA 0.082 4.421 4.340 -0.000 0.000 0.197 188 R C 0.495 176.775 176.300 -0.033 0.000 0.971 188 R CA 0.743 56.843 56.100 0.001 0.000 1.030 188 R CB 0.108 30.409 30.300 0.002 0.000 0.932 188 R HN -0.043 nan 8.270 nan 0.000 0.477 189 A N 0.789 123.601 122.820 -0.013 0.000 3.409 189 A HA 0.253 4.573 4.320 -0.000 0.000 0.282 189 A C -1.288 176.308 177.584 0.020 0.000 1.064 189 A CA -0.603 51.431 52.037 -0.005 0.000 0.889 189 A CB 0.312 19.317 19.000 0.008 0.000 1.251 189 A HN 0.099 nan 8.150 nan 0.000 0.538 190 L N 1.048 122.272 121.223 0.002 0.000 2.275 190 L HA 0.489 4.828 4.340 -0.000 0.000 0.288 190 L C -0.139 176.833 176.870 0.171 0.000 1.046 190 L CA 0.137 55.021 54.840 0.075 0.000 0.805 190 L CB 0.906 42.931 42.059 -0.056 0.000 1.193 190 L HN 0.375 nan 8.230 nan 0.000 0.426 191 K N 6.399 126.890 120.400 0.153 0.000 2.253 191 K HA 0.451 4.771 4.320 -0.000 0.000 0.277 191 K C -1.443 175.264 176.600 0.177 0.000 1.053 191 K CA -0.412 55.935 56.287 0.099 0.000 0.892 191 K CB 0.932 33.460 32.500 0.047 0.000 1.102 191 K HN 0.590 nan 8.250 nan 0.000 0.469 192 Y N -0.779 119.534 120.300 0.021 0.000 2.644 192 Y HA 0.543 5.093 4.550 -0.000 0.000 0.338 192 Y C -1.193 174.694 175.900 -0.021 0.000 1.119 192 Y CA -1.345 56.767 58.100 0.020 0.000 1.060 192 Y CB 1.656 40.158 38.460 0.070 0.000 1.294 192 Y HN 0.476 nan 8.280 nan 0.000 0.472 193 E N 1.587 121.816 120.200 0.048 0.000 2.275 193 E HA 0.634 4.983 4.350 -0.000 0.000 0.270 193 E C -2.011 174.554 176.600 -0.059 0.000 0.882 193 E CA -0.930 55.425 56.400 -0.075 0.000 0.758 193 E CB 2.612 32.273 29.700 -0.064 0.000 1.195 193 E HN 0.679 nan 8.360 nan 0.000 0.419 194 V N 3.208 123.056 119.914 -0.109 0.000 2.532 194 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 194 V C -0.448 175.452 176.094 -0.323 0.000 1.041 194 V CA -0.596 61.574 62.300 -0.217 0.000 0.926 194 V CB 1.648 33.385 31.823 -0.143 0.000 0.992 194 V HN 0.681 nan 8.190 nan 0.000 0.457 195 Q N 1.863 121.361 119.800 -0.505 0.000 2.274 195 Q HA 0.646 4.985 4.340 -0.000 0.000 0.268 195 Q C -0.045 175.743 176.000 -0.354 0.000 1.015 195 Q CA 0.790 56.297 55.803 -0.493 0.000 0.775 195 Q CB 1.710 29.925 28.738 -0.871 0.000 1.256 195 Q HN 1.258 nan 8.270 nan 0.000 0.442 196 G N 2.840 111.512 108.800 -0.214 0.000 2.527 196 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.227 196 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.227 196 G C -0.705 174.061 174.900 -0.222 0.000 1.291 196 G CA -0.177 44.838 45.100 -0.143 0.000 0.904 196 G HN 0.586 nan 8.290 nan 0.000 0.577 197 E N 0.154 120.247 120.200 -0.177 0.000 1.972 197 E HA 0.505 4.855 4.350 -0.000 0.000 0.292 197 E C -0.112 176.213 176.600 -0.458 0.000 1.193 197 E CA -0.015 56.214 56.400 -0.286 0.000 1.228 197 E CB 0.118 29.793 29.700 -0.041 0.000 1.167 197 E HN 0.700 nan 8.360 nan 0.000 0.479 198 V N 4.144 123.609 119.914 -0.748 0.000 2.588 198 V HA 0.517 4.636 4.120 -0.000 0.000 0.304 198 V C -0.614 174.986 176.094 -0.823 0.000 1.042 198 V CA -0.801 61.043 62.300 -0.759 0.000 0.877 198 V CB 1.075 32.514 31.823 -0.639 0.000 0.996 198 V HN 0.304 nan 8.190 nan 0.000 0.425 199 F N 0.777 120.631 119.950 -0.160 0.000 2.579 199 F HA 0.668 5.195 4.527 -0.000 0.000 0.324 199 F C 0.501 176.315 175.800 0.023 0.000 1.058 199 F CA -0.750 57.224 58.000 -0.044 0.000 0.944 199 F CB 2.257 41.229 39.000 -0.047 0.000 1.245 199 F HN 0.270 nan 8.300 nan 0.000 0.477 200 T N 3.122 117.813 114.554 0.229 0.000 2.772 200 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 200 T C -0.432 174.295 174.700 0.045 0.000 0.994 200 T CA -0.802 61.354 62.100 0.092 0.000 0.951 200 T CB 0.651 69.548 68.868 0.047 0.000 0.933 200 T HN 0.235 nan 8.240 nan 0.000 0.447 201 K N 2.891 123.287 120.400 -0.007 0.000 2.444 201 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 201 K C -2.946 173.599 176.600 -0.093 0.000 0.993 201 K CA -2.665 53.596 56.287 -0.043 0.000 0.847 201 K CB 1.349 33.822 32.500 -0.045 0.000 1.340 201 K HN 0.176 nan 8.250 nan 0.000 0.446 202 P HA 0.014 nan 4.420 nan 0.000 0.268 202 P C -0.521 176.629 177.300 -0.251 0.000 1.205 202 P CA -0.068 62.945 63.100 -0.145 0.000 0.771 202 P CB 0.310 31.938 31.700 -0.120 0.000 0.858 203 Q N 2.287 121.871 119.800 -0.360 0.000 2.392 203 Q HA 0.140 4.480 4.340 -0.000 0.000 0.262 203 Q C 0.133 175.703 176.000 -0.717 0.000 1.003 203 Q CA -0.216 55.130 55.803 -0.761 0.000 0.888 203 Q CB 0.421 28.527 28.738 -1.053 0.000 1.260 203 Q HN 0.394 nan 8.270 nan 0.000 0.435 204 L N 0.268 120.973 121.223 -0.863 0.000 2.418 204 L HA 0.111 4.451 4.340 -0.000 0.000 0.218 204 L C 0.325 177.030 176.870 -0.276 0.000 1.125 204 L CA -0.080 54.524 54.840 -0.395 0.000 0.835 204 L CB -0.189 41.806 42.059 -0.106 0.000 0.953 204 L HN 0.705 nan 8.230 nan 0.000 0.454 205 W N -0.388 120.810 121.300 -0.169 0.000 2.436 205 W HA 0.599 5.259 4.660 -0.000 0.000 0.347 205 W C -2.377 174.010 176.519 -0.220 0.000 1.136 205 W CA -2.821 54.371 57.345 -0.256 0.000 1.286 205 W CB -1.293 27.884 29.460 -0.472 0.000 1.253 205 W HN -0.344 nan 8.180 nan 0.000 0.617 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.103 63.100 0.004 0.000 0.800 206 P CB 0.000 31.691 31.700 -0.015 0.000 0.726