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 1mmf_1_B DATA FIRST_RESID 11 DATA SEQUENCE FTLKTREGGV ASADERADEV VIGVGPAFDK HQHHTLIDMP HGAILKELIA DATA SEQUENCE GVEEEGLHAR VVRILRTSDV SFMAWDAANL SGSGIGIGIQ SKGTTVIHQR DATA SEQUENCE DLLPLSNLEL FSQAPLLTLE TYRQIGKNAA RYARKESPSP VPVVNDQMVR DATA SEQUENCE PKFMAKAALF HIKETKHVVQ DAEPVTLHID L 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.802 175.800 0.003 0.000 0.967 11 F CA 0.000 58.001 58.000 0.002 0.000 1.383 11 F CB 0.000 39.002 39.000 0.004 0.000 1.145 12 T N 5.271 119.799 114.554 -0.043 0.000 2.758 12 T HA 0.409 4.759 4.350 -0.001 0.000 0.285 12 T C -0.527 174.142 174.700 -0.051 0.000 0.981 12 T CA -0.537 61.492 62.100 -0.119 0.000 0.965 12 T CB 1.537 70.359 68.868 -0.076 0.000 0.927 12 T HN 0.762 nan 8.240 nan 0.000 0.448 13 L N 4.755 125.935 121.223 -0.073 0.000 2.315 13 L HA 0.490 4.830 4.340 -0.001 0.000 0.283 13 L C 0.163 177.041 176.870 0.014 0.000 1.089 13 L CA -0.179 54.661 54.840 -0.001 0.000 0.833 13 L CB 0.248 42.311 42.059 0.006 0.000 1.170 13 L HN 0.489 nan 8.230 nan 0.000 0.442 14 K N 2.813 123.232 120.400 0.032 0.000 2.306 14 K HA 0.469 4.789 4.320 -0.001 0.000 0.236 14 K C -0.774 175.863 176.600 0.063 0.000 1.013 14 K CA -0.697 55.612 56.287 0.037 0.000 0.857 14 K CB 2.106 34.617 32.500 0.019 0.000 1.214 14 K HN 0.473 nan 8.250 nan 0.000 0.449 15 T N 1.236 115.830 114.554 0.068 0.000 2.867 15 T HA 0.433 4.783 4.350 -0.001 0.000 0.282 15 T C -1.007 173.730 174.700 0.062 0.000 1.000 15 T CA -0.655 61.492 62.100 0.078 0.000 1.042 15 T CB 0.657 69.588 68.868 0.104 0.000 0.973 15 T HN 0.313 nan 8.240 nan 0.000 0.465 16 R N 2.994 123.538 120.500 0.073 0.000 2.561 16 R HA 0.343 4.683 4.340 -0.001 0.000 0.297 16 R C -0.288 176.039 176.300 0.044 0.000 0.969 16 R CA -0.750 55.403 56.100 0.088 0.000 0.879 16 R CB 1.629 32.031 30.300 0.169 0.000 1.178 16 R HN 0.670 nan 8.270 nan 0.000 0.445 17 E N 0.252 120.475 120.200 0.038 0.000 2.392 17 E HA 0.281 4.631 4.350 -0.001 0.000 0.259 17 E C 0.494 177.093 176.600 -0.002 0.000 1.108 17 E CA 0.036 56.433 56.400 -0.004 0.000 0.916 17 E CB 1.041 30.748 29.700 0.012 0.000 0.989 17 E HN 0.834 nan 8.360 nan 0.000 0.432 18 G N 0.143 108.899 108.800 -0.074 0.000 5.414 18 G HA2 0.392 4.351 3.960 -0.001 0.000 0.202 18 G HA3 0.392 4.351 3.960 -0.001 0.000 0.202 18 G C 0.635 175.531 174.900 -0.006 0.000 0.727 18 G CA 0.548 45.624 45.100 -0.041 0.000 0.670 18 G HN 0.789 nan 8.290 nan 0.000 0.442 19 G N -0.124 108.679 108.800 0.006 0.000 2.687 19 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.303 19 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.303 19 G C -0.053 174.845 174.900 -0.003 0.000 1.209 19 G CA 0.559 45.665 45.100 0.010 0.000 0.968 19 G HN 1.271 nan 8.290 nan 0.000 0.549 20 V N 1.451 121.364 119.914 -0.003 0.000 2.577 20 V HA 0.738 4.858 4.120 -0.001 0.000 0.303 20 V C 0.604 176.690 176.094 -0.014 0.000 1.042 20 V CA -0.071 62.225 62.300 -0.008 0.000 0.872 20 V CB 1.244 33.066 31.823 -0.001 0.000 0.998 20 V HN 1.763 nan 8.190 nan 0.000 0.423 21 A N 3.779 126.586 122.820 -0.022 0.000 2.331 21 A HA 0.791 5.110 4.320 -0.001 0.000 0.283 21 A C 0.249 177.820 177.584 -0.021 0.000 1.142 21 A CA -0.155 51.866 52.037 -0.026 0.000 0.812 21 A CB 0.632 19.611 19.000 -0.034 0.000 1.074 21 A HN 0.742 nan 8.150 nan 0.000 0.497 22 S N 0.443 116.130 115.700 -0.020 0.000 2.532 22 S HA 0.680 5.149 4.470 -0.001 0.000 0.301 22 S C 0.415 174.997 174.600 -0.030 0.000 1.083 22 S CA -0.121 58.066 58.200 -0.022 0.000 1.025 22 S CB 1.671 64.862 63.200 -0.016 0.000 1.056 22 S HN 1.300 nan 8.310 nan 0.000 0.494 23 A N 1.639 124.437 122.820 -0.037 0.000 2.466 23 A HA 0.430 4.750 4.320 -0.001 0.000 0.238 23 A C 0.048 177.609 177.584 -0.039 0.000 1.074 23 A CA 0.233 52.241 52.037 -0.048 0.000 0.774 23 A CB -0.021 18.944 19.000 -0.059 0.000 1.015 23 A HN 0.825 nan 8.150 nan 0.000 0.498 24 D N -1.548 118.827 120.400 -0.041 0.000 2.714 24 D HA 0.573 5.212 4.640 -0.001 0.000 0.278 24 D C -0.356 175.923 176.300 -0.035 0.000 1.102 24 D CA -0.310 53.669 54.000 -0.034 0.000 1.108 24 D CB 1.122 41.904 40.800 -0.030 0.000 1.444 24 D HN 0.296 nan 8.370 nan 0.000 0.568 25 E N 0.191 120.373 120.200 -0.031 0.000 3.067 25 E HA 0.084 4.434 4.350 -0.001 0.000 0.188 25 E C -0.563 176.022 176.600 -0.025 0.000 0.964 25 E CA -0.217 56.166 56.400 -0.028 0.000 1.286 25 E CB 0.617 30.302 29.700 -0.025 0.000 1.051 25 E HN 0.259 nan 8.360 nan 0.000 0.465 26 R N 1.152 121.635 120.500 -0.029 0.000 2.429 26 R HA 0.292 4.632 4.340 -0.001 0.000 0.302 26 R C 1.118 177.405 176.300 -0.021 0.000 1.268 26 R CA 0.344 56.423 56.100 -0.035 0.000 1.090 26 R CB 0.088 30.356 30.300 -0.053 0.000 1.102 26 R HN 0.042 nan 8.270 nan 0.000 0.522 27 A N 3.807 126.620 122.820 -0.012 0.000 1.954 27 A HA -0.238 4.082 4.320 -0.001 0.000 0.222 27 A C 1.100 178.697 177.584 0.020 0.000 1.199 27 A CA 2.109 54.148 52.037 0.003 0.000 0.657 27 A CB -0.374 18.629 19.000 0.005 0.000 0.823 27 A HN 0.892 nan 8.150 nan 0.000 0.463 28 D N -0.041 120.374 120.400 0.026 0.000 3.038 28 D HA 0.143 4.783 4.640 -0.001 0.000 0.243 28 D C 0.054 176.419 176.300 0.108 0.000 1.245 28 D CA 0.274 54.318 54.000 0.075 0.000 0.871 28 D CB -0.616 40.251 40.800 0.112 0.000 1.089 28 D HN 0.789 nan 8.370 nan 0.000 0.464 29 E N -1.454 118.787 120.200 0.068 0.000 2.367 29 E HA 0.579 4.929 4.350 -0.001 0.000 0.273 29 E C -1.614 175.019 176.600 0.056 0.000 0.903 29 E CA -1.192 55.254 56.400 0.075 0.000 0.764 29 E CB 2.149 31.873 29.700 0.041 0.000 1.252 29 E HN -0.102 nan 8.360 nan 0.000 0.446 30 V N 2.421 122.369 119.914 0.058 0.000 2.482 30 V HA 0.261 4.380 4.120 -0.001 0.000 0.295 30 V C -0.518 175.596 176.094 0.033 0.000 1.026 30 V CA -0.847 61.481 62.300 0.047 0.000 0.856 30 V CB 1.700 33.557 31.823 0.058 0.000 1.001 30 V HN 0.659 nan 8.190 nan 0.000 0.424 31 V N 6.515 126.439 119.914 0.016 0.000 2.607 31 V HA 0.457 4.576 4.120 -0.001 0.000 0.289 31 V C 0.084 176.178 176.094 -0.000 0.000 1.053 31 V CA -0.300 62.001 62.300 0.002 0.000 0.996 31 V CB 1.573 33.387 31.823 -0.015 0.000 0.995 31 V HN 0.767 nan 8.190 nan 0.000 0.476 32 I N 1.931 122.490 120.570 -0.019 0.000 2.411 32 I HA 0.751 4.921 4.170 -0.001 0.000 0.284 32 I C 0.294 176.365 176.117 -0.076 0.000 1.012 32 I CA -0.474 60.800 61.300 -0.043 0.000 1.119 32 I CB 1.480 39.444 38.000 -0.060 0.000 1.261 32 I HN 0.599 nan 8.210 nan 0.000 0.448 33 G N 6.069 114.831 108.800 -0.062 0.000 2.322 33 G HA2 0.569 4.529 3.960 -0.001 0.000 0.309 33 G HA3 0.569 4.529 3.960 -0.001 0.000 0.309 33 G C -0.230 174.594 174.900 -0.128 0.000 1.121 33 G CA -0.561 44.499 45.100 -0.066 0.000 0.886 33 G HN 0.731 nan 8.290 nan 0.000 0.447 34 V N 1.084 120.892 119.914 -0.178 0.000 2.732 34 V HA 0.930 5.050 4.120 -0.001 0.000 0.310 34 V C 0.873 176.936 176.094 -0.051 0.000 1.053 34 V CA -0.478 61.649 62.300 -0.288 0.000 0.957 34 V CB 1.245 32.682 31.823 -0.643 0.000 1.018 34 V HN 0.925 nan 8.190 nan 0.000 0.452 35 G N 2.136 110.955 108.800 0.031 0.000 2.630 35 G HA2 0.346 4.306 3.960 -0.001 0.000 0.236 35 G HA3 0.346 4.306 3.960 -0.001 0.000 0.236 35 G C -1.467 173.525 174.900 0.153 0.000 1.248 35 G CA -0.423 44.751 45.100 0.125 0.000 0.844 35 G HN 0.717 nan 8.290 nan 0.000 0.588 36 P HA -0.235 nan 4.420 nan 0.000 0.218 36 P C 1.801 179.212 177.300 0.186 0.000 1.154 36 P CA 2.647 65.837 63.100 0.150 0.000 0.872 36 P CB 0.226 32.017 31.700 0.152 0.000 0.790 37 A N -2.541 120.400 122.820 0.202 0.000 2.195 37 A HA 0.078 4.398 4.320 -0.001 0.000 0.210 37 A C 0.749 178.404 177.584 0.118 0.000 1.165 37 A CA -0.428 51.711 52.037 0.170 0.000 0.806 37 A CB -1.264 17.857 19.000 0.201 0.000 0.847 37 A HN 0.113 nan 8.150 nan 0.000 0.482 38 F N 2.299 122.267 119.950 0.029 0.000 2.580 38 F HA 0.045 4.572 4.527 -0.001 0.000 0.398 38 F C 0.858 176.707 175.800 0.082 0.000 1.023 38 F CA 0.837 58.836 58.000 -0.002 0.000 1.188 38 F CB -0.023 38.896 39.000 -0.135 0.000 1.005 38 F HN 0.455 nan 8.300 nan 0.000 0.546 39 D N 4.365 124.695 120.400 -0.116 0.000 2.735 39 D HA -0.285 4.354 4.640 -0.001 0.000 0.235 39 D C 0.250 176.519 176.300 -0.053 0.000 1.175 39 D CA 1.646 55.601 54.000 -0.075 0.000 0.683 39 D CB -0.405 40.393 40.800 -0.004 0.000 1.008 39 D HN 0.988 nan 8.370 nan 0.000 0.416 40 K N -0.805 119.456 120.400 -0.233 0.000 3.132 40 K HA 0.004 4.324 4.320 -0.001 0.000 0.256 40 K C 1.228 177.516 176.600 -0.520 0.000 2.543 40 K CA -0.303 55.797 56.287 -0.312 0.000 1.546 40 K CB -0.041 32.239 32.500 -0.366 0.000 2.799 40 K HN 0.107 nan 8.250 nan 0.000 0.477 41 H N 0.800 119.650 119.070 -0.367 0.000 2.595 41 H HA 0.321 4.877 4.556 -0.000 0.000 0.265 41 H C 0.082 175.116 175.328 -0.489 0.000 0.953 41 H CA 0.397 56.217 56.048 -0.380 0.000 1.197 41 H CB 0.886 30.306 29.762 -0.570 0.000 1.438 41 H HN 0.250 nan 8.280 nan 0.000 0.531 42 Q N -0.552 118.870 119.800 -0.631 0.000 2.484 42 Q HA 0.297 4.637 4.340 -0.001 0.000 0.285 42 Q C -0.317 174.920 176.000 -1.272 0.000 1.097 42 Q CA -0.558 54.773 55.803 -0.786 0.000 0.802 42 Q CB 2.155 30.647 28.738 -0.410 0.000 1.444 42 Q HN 0.371 nan 8.270 nan 0.000 0.429 43 H N -1.557 117.078 119.070 -0.725 0.000 3.899 43 H HA 0.109 4.664 4.556 -0.001 0.000 0.260 43 H C -0.420 174.302 175.328 -1.010 0.000 1.122 43 H CA -0.083 55.450 56.048 -0.859 0.000 1.165 43 H CB 0.811 30.391 29.762 -0.305 0.000 1.503 43 H HN 0.487 nan 8.280 nan 0.000 0.671 44 H N -0.265 118.439 119.070 -0.611 0.000 2.771 44 H HA 0.566 5.121 4.556 -0.001 0.000 0.367 44 H C -0.008 175.388 175.328 0.114 0.000 1.172 44 H CA -0.495 55.425 56.048 -0.213 0.000 1.186 44 H CB 1.141 30.888 29.762 -0.026 0.000 1.790 44 H HN 0.124 nan 8.280 nan 0.000 0.556 45 T N -1.798 112.983 114.554 0.379 0.000 2.867 45 T HA 0.273 4.623 4.350 -0.001 0.000 0.286 45 T C 1.789 176.757 174.700 0.446 0.000 1.022 45 T CA -0.958 61.403 62.100 0.434 0.000 0.933 45 T CB 0.457 69.497 68.868 0.286 0.000 1.280 45 T HN 0.502 nan 8.240 nan 0.000 0.566 46 L N -0.471 120.832 121.223 0.133 0.000 2.187 46 L HA 0.037 4.377 4.340 -0.001 0.000 0.213 46 L C 1.782 178.683 176.870 0.051 0.000 1.100 46 L CA 0.859 55.584 54.840 -0.191 0.000 0.765 46 L CB -0.394 41.469 42.059 -0.326 0.000 0.904 46 L HN 0.506 nan 8.230 nan 0.000 0.437 47 I N -0.028 120.589 120.570 0.080 0.000 3.856 47 I HA 0.070 4.240 4.170 -0.001 0.000 0.333 47 I C -0.083 176.122 176.117 0.145 0.000 1.525 47 I CA 0.032 61.401 61.300 0.116 0.000 1.173 47 I CB -1.058 36.958 38.000 0.027 0.000 1.175 47 I HN 0.202 nan 8.210 nan 0.000 0.424 48 D N 1.986 122.513 120.400 0.212 0.000 2.904 48 D HA -0.255 4.385 4.640 -0.001 0.000 0.231 48 D C 0.095 176.464 176.300 0.116 0.000 1.185 48 D CA 0.715 54.823 54.000 0.180 0.000 0.783 48 D CB -0.491 40.350 40.800 0.067 0.000 0.961 48 D HN 0.370 nan 8.370 nan 0.000 0.409 49 M N 1.560 121.252 119.600 0.153 0.000 2.253 49 M HA 0.302 4.781 4.480 -0.001 0.000 0.314 49 M C -2.417 173.943 176.300 0.100 0.000 1.019 49 M CA -1.787 53.574 55.300 0.102 0.000 0.932 49 M CB 2.436 35.103 32.600 0.112 0.000 1.606 49 M HN -0.239 nan 8.290 nan 0.000 0.430 50 P HA -0.025 nan 4.420 nan 0.000 0.264 50 P C -0.362 176.960 177.300 0.037 0.000 1.193 50 P CA 0.595 63.693 63.100 -0.003 0.000 0.763 50 P CB 0.260 31.939 31.700 -0.035 0.000 0.810 51 H N 2.241 121.211 119.070 -0.167 0.000 2.422 51 H HA -0.127 4.429 4.556 -0.001 0.000 0.298 51 H C 2.199 177.478 175.328 -0.081 0.000 1.098 51 H CA 1.001 56.862 56.048 -0.312 0.000 1.315 51 H CB -0.202 28.996 29.762 -0.940 0.000 1.382 51 H HN 0.606 nan 8.280 nan 0.000 0.523 52 G N 0.602 109.432 108.800 0.050 0.000 2.404 52 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.215 52 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.215 52 G C 1.913 176.811 174.900 -0.004 0.000 1.174 52 G CA 0.686 45.806 45.100 0.033 0.000 0.780 52 G HN 0.455 nan 8.290 nan 0.000 0.537 53 A N 0.374 123.170 122.820 -0.041 0.000 2.019 53 A HA 0.104 4.424 4.320 -0.001 0.000 0.219 53 A C 2.358 179.906 177.584 -0.059 0.000 1.164 53 A CA 1.149 53.147 52.037 -0.066 0.000 0.644 53 A CB -0.265 18.695 19.000 -0.067 0.000 0.805 53 A HN 0.423 nan 8.150 nan 0.000 0.449 54 I N -1.052 119.468 120.570 -0.083 0.000 2.206 54 I HA -0.157 4.013 4.170 -0.001 0.000 0.239 54 I C 2.369 178.409 176.117 -0.128 0.000 1.078 54 I CA 0.845 61.998 61.300 -0.246 0.000 1.367 54 I CB -0.409 37.336 38.000 -0.425 0.000 1.078 54 I HN 0.251 nan 8.210 nan 0.000 0.413 55 L N 1.162 122.394 121.223 0.016 0.000 2.189 55 L HA -0.265 4.075 4.340 -0.001 0.000 0.214 55 L C 2.669 179.551 176.870 0.020 0.000 1.097 55 L CA 1.531 56.397 54.840 0.043 0.000 0.764 55 L CB -0.302 41.863 42.059 0.176 0.000 0.900 55 L HN 0.286 nan 8.230 nan 0.000 0.436 56 K N -0.479 119.929 120.400 0.014 0.000 2.031 56 K HA -0.184 4.136 4.320 -0.001 0.000 0.205 56 K C 1.917 178.533 176.600 0.027 0.000 1.049 56 K CA 1.142 57.441 56.287 0.020 0.000 0.939 56 K CB 0.065 32.560 32.500 -0.007 0.000 0.717 56 K HN 0.182 nan 8.250 nan 0.000 0.438 57 E N 1.184 121.394 120.200 0.016 0.000 2.077 57 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 57 E C 2.155 178.783 176.600 0.048 0.000 0.989 57 E CA 0.998 57.423 56.400 0.041 0.000 0.800 57 E CB -0.244 29.496 29.700 0.066 0.000 0.746 57 E HN 0.370 nan 8.360 nan 0.000 0.452 58 L N 0.500 121.745 121.223 0.038 0.000 1.970 58 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 58 L C 2.641 179.527 176.870 0.027 0.000 1.071 58 L CA 1.170 56.033 54.840 0.040 0.000 0.751 58 L CB -0.586 41.483 42.059 0.017 0.000 0.889 58 L HN 0.101 nan 8.230 nan 0.000 0.432 59 I N 0.135 120.717 120.570 0.020 0.000 2.151 59 I HA -0.342 3.828 4.170 -0.001 0.000 0.243 59 I C 2.805 178.933 176.117 0.020 0.000 1.080 59 I CA 1.409 62.722 61.300 0.021 0.000 1.339 59 I CB -0.623 37.394 38.000 0.028 0.000 1.039 59 I HN 0.262 nan 8.210 nan 0.000 0.409 60 A N 0.967 123.804 122.820 0.028 0.000 1.972 60 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 60 A C 2.421 180.014 177.584 0.015 0.000 1.169 60 A CA 1.836 53.889 52.037 0.026 0.000 0.635 60 A CB -1.271 17.754 19.000 0.042 0.000 0.810 60 A HN 0.498 nan 8.150 nan 0.000 0.446 61 G N -0.630 108.181 108.800 0.018 0.000 2.402 61 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.216 61 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.216 61 G C 1.491 176.393 174.900 0.003 0.000 1.162 61 G CA 1.155 46.261 45.100 0.010 0.000 0.777 61 G HN 0.298 nan 8.290 nan 0.000 0.539 62 V N 0.975 120.893 119.914 0.006 0.000 2.244 62 V HA -0.181 3.939 4.120 -0.001 0.000 0.244 62 V C 2.673 178.756 176.094 -0.018 0.000 1.042 62 V CA 2.298 64.600 62.300 0.003 0.000 1.006 62 V CB -0.763 31.068 31.823 0.014 0.000 0.641 62 V HN 0.466 nan 8.190 nan 0.000 0.446 63 E N 0.011 120.191 120.200 -0.033 0.000 2.114 63 E HA -0.333 4.017 4.350 -0.001 0.000 0.199 63 E C 2.205 178.775 176.600 -0.049 0.000 1.008 63 E CA 1.598 57.958 56.400 -0.067 0.000 0.810 63 E CB -0.284 29.377 29.700 -0.066 0.000 0.739 63 E HN 0.668 nan 8.360 nan 0.000 0.456 64 E N 0.424 120.607 120.200 -0.027 0.000 2.339 64 E HA -0.245 4.104 4.350 -0.001 0.000 0.201 64 E C 1.172 177.759 176.600 -0.022 0.000 1.015 64 E CA 0.928 57.316 56.400 -0.020 0.000 0.841 64 E CB 0.141 29.835 29.700 -0.010 0.000 0.754 64 E HN 0.041 nan 8.360 nan 0.000 0.508 65 E N -1.854 118.331 120.200 -0.024 0.000 2.501 65 E HA 0.151 4.501 4.350 -0.001 0.000 0.201 65 E C 0.588 177.177 176.600 -0.019 0.000 1.016 65 E CA 0.571 56.959 56.400 -0.021 0.000 0.920 65 E CB 0.821 30.509 29.700 -0.019 0.000 1.023 65 E HN 0.345 nan 8.360 nan 0.000 0.474 66 G N -0.168 108.611 108.800 -0.035 0.000 2.241 66 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 66 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 66 G C 0.115 174.985 174.900 -0.051 0.000 0.998 66 G CA 0.400 45.475 45.100 -0.042 0.000 0.621 66 G HN 0.179 nan 8.290 nan 0.000 0.519 67 L N 0.671 121.880 121.223 -0.023 0.000 2.468 67 L HA 0.717 5.056 4.340 -0.001 0.000 0.254 67 L C 0.836 177.675 176.870 -0.051 0.000 1.171 67 L CA -0.643 54.218 54.840 0.035 0.000 0.809 67 L CB 0.428 42.524 42.059 0.062 0.000 1.155 67 L HN 0.249 nan 8.230 nan 0.000 0.473 68 H N -0.463 118.616 119.070 0.015 0.000 2.502 68 H HA 0.741 5.296 4.556 -0.001 0.000 0.338 68 H C -0.581 174.757 175.328 0.016 0.000 1.155 68 H CA -0.500 55.558 56.048 0.016 0.000 1.237 68 H CB 1.453 31.224 29.762 0.015 0.000 1.534 68 H HN 0.618 nan 8.280 nan 0.000 0.523 69 A N 2.666 125.552 122.820 0.111 0.000 2.332 69 A HA 0.504 4.823 4.320 -0.001 0.000 0.300 69 A C -0.541 177.081 177.584 0.063 0.000 1.153 69 A CA -1.038 51.040 52.037 0.068 0.000 0.764 69 A CB 0.389 19.412 19.000 0.037 0.000 1.174 69 A HN 0.841 nan 8.150 nan 0.000 0.467 70 R N 1.950 122.479 120.500 0.048 0.000 2.295 70 R HA 0.647 4.987 4.340 -0.001 0.000 0.324 70 R C -1.194 175.107 176.300 0.001 0.000 0.968 70 R CA -0.572 55.547 56.100 0.031 0.000 0.837 70 R CB 1.184 31.501 30.300 0.027 0.000 1.133 70 R HN 0.225 nan 8.270 nan 0.000 0.450 71 V N 4.141 124.050 119.914 -0.007 0.000 2.583 71 V HA 0.303 4.423 4.120 -0.001 0.000 0.287 71 V C 0.279 176.341 176.094 -0.052 0.000 1.051 71 V CA -0.333 61.946 62.300 -0.035 0.000 1.010 71 V CB 1.259 33.067 31.823 -0.025 0.000 0.988 71 V HN 0.628 nan 8.190 nan 0.000 0.478 72 V N 4.257 124.135 119.914 -0.059 0.000 3.181 72 V HA 0.635 4.755 4.120 -0.001 0.000 0.308 72 V C -0.431 175.634 176.094 -0.048 0.000 1.214 72 V CA -1.155 61.112 62.300 -0.055 0.000 1.053 72 V CB 2.465 34.263 31.823 -0.042 0.000 1.069 72 V HN 0.881 nan 8.190 nan 0.000 0.441 73 R N 1.116 121.599 120.500 -0.028 0.000 2.451 73 R HA 0.648 4.987 4.340 -0.001 0.000 0.307 73 R C -1.816 174.493 176.300 0.014 0.000 0.965 73 R CA -0.597 55.501 56.100 -0.003 0.000 0.865 73 R CB 1.233 31.544 30.300 0.018 0.000 1.174 73 R HN 0.587 nan 8.270 nan 0.000 0.455 74 I N 6.078 126.664 120.570 0.027 0.000 2.352 74 I HA 0.094 4.264 4.170 -0.001 0.000 0.290 74 I C 0.753 176.906 176.117 0.060 0.000 1.036 74 I CA 0.079 61.407 61.300 0.047 0.000 1.336 74 I CB 1.433 39.476 38.000 0.072 0.000 1.407 74 I HN 0.734 nan 8.210 nan 0.000 0.497 75 L N 5.614 126.867 121.223 0.051 0.000 2.515 75 L HA 0.166 4.505 4.340 -0.001 0.000 0.223 75 L C 2.257 179.153 176.870 0.044 0.000 1.079 75 L CA 0.045 54.917 54.840 0.054 0.000 0.857 75 L CB -0.319 41.767 42.059 0.045 0.000 1.050 75 L HN 0.632 nan 8.230 nan 0.000 0.476 76 R N -0.221 120.302 120.500 0.038 0.000 2.237 76 R HA -0.016 4.324 4.340 -0.001 0.000 0.219 76 R C 0.581 176.891 176.300 0.017 0.000 1.080 76 R CA 1.096 57.208 56.100 0.020 0.000 0.995 76 R CB -0.132 30.176 30.300 0.014 0.000 0.875 76 R HN 0.147 nan 8.270 nan 0.000 0.462 77 T N -0.983 113.604 114.554 0.054 0.000 2.840 77 T HA 0.202 4.551 4.350 -0.001 0.000 0.317 77 T C -0.293 174.480 174.700 0.122 0.000 1.401 77 T CA -0.325 61.821 62.100 0.077 0.000 1.028 77 T CB 1.869 70.797 68.868 0.101 0.000 1.317 77 T HN 0.178 nan 8.240 nan 0.000 0.495 78 S N 1.221 117.006 115.700 0.141 0.000 2.559 78 S HA 0.280 4.749 4.470 -0.001 0.000 0.226 78 S C 0.052 174.842 174.600 0.317 0.000 1.000 78 S CA -0.281 58.024 58.200 0.175 0.000 0.948 78 S CB -0.138 63.078 63.200 0.028 0.000 0.870 78 S HN 0.720 nan 8.310 nan 0.000 0.497 79 D N 1.417 122.002 120.400 0.309 0.000 2.339 79 D HA 0.263 4.902 4.640 -0.001 0.000 0.241 79 D C 1.110 177.543 176.300 0.222 0.000 1.183 79 D CA -0.191 53.984 54.000 0.291 0.000 0.859 79 D CB 1.441 42.484 40.800 0.406 0.000 1.067 79 D HN -0.055 nan 8.370 nan 0.000 0.484 80 V N 3.576 123.578 119.914 0.146 0.000 2.453 80 V HA -0.243 3.877 4.120 -0.001 0.000 0.252 80 V C 1.955 178.100 176.094 0.085 0.000 1.068 80 V CA 2.274 64.642 62.300 0.113 0.000 1.070 80 V CB -0.302 31.570 31.823 0.080 0.000 0.664 80 V HN 0.665 nan 8.190 nan 0.000 0.461 81 S N -0.719 114.976 115.700 -0.007 0.000 2.348 81 S HA -0.157 4.313 4.470 -0.001 0.000 0.221 81 S C 1.610 176.230 174.600 0.034 0.000 1.033 81 S CA 2.172 60.303 58.200 -0.116 0.000 1.010 81 S CB -0.452 62.535 63.200 -0.356 0.000 0.891 81 S HN 0.725 nan 8.310 nan 0.000 0.442 82 F N 1.116 121.164 119.950 0.162 0.000 2.186 82 F HA -0.043 4.483 4.527 -0.001 0.000 0.299 82 F C 2.427 178.384 175.800 0.262 0.000 1.090 82 F CA 0.843 58.976 58.000 0.221 0.000 1.307 82 F CB -0.321 38.759 39.000 0.134 0.000 1.019 82 F HN 0.181 nan 8.300 nan 0.000 0.489 83 M N -0.148 119.666 119.600 0.358 0.000 2.065 83 M HA -0.247 4.233 4.480 -0.001 0.000 0.259 83 M C 2.552 178.983 176.300 0.218 0.000 1.069 83 M CA 1.971 57.414 55.300 0.239 0.000 1.110 83 M CB -0.662 32.039 32.600 0.168 0.000 1.328 83 M HN 0.207 nan 8.290 nan 0.000 0.405 84 A N -1.128 121.836 122.820 0.240 0.000 1.969 84 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 84 A C 1.813 179.592 177.584 0.325 0.000 1.169 84 A CA 1.124 53.308 52.037 0.246 0.000 0.635 84 A CB -1.075 18.064 19.000 0.233 0.000 0.810 84 A HN 0.745 nan 8.150 nan 0.000 0.445 85 W N 1.112 122.548 121.300 0.227 0.000 2.388 85 W HA -0.081 4.579 4.660 0.000 0.000 0.294 85 W C 1.204 177.724 176.519 0.001 0.000 1.212 85 W CA 1.642 58.985 57.345 -0.003 0.000 1.271 85 W CB -0.099 29.371 29.460 0.017 0.000 1.126 85 W HN 0.400 nan 8.180 nan 0.000 0.535 86 D N -0.306 120.199 120.400 0.175 0.000 2.117 86 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 86 D C 2.358 178.616 176.300 -0.069 0.000 0.982 86 D CA 2.107 56.117 54.000 0.015 0.000 0.828 86 D CB -0.851 40.015 40.800 0.110 0.000 0.967 86 D HN 0.110 nan 8.370 nan 0.000 0.464 87 A N 0.990 123.807 122.820 -0.005 0.000 1.873 87 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 87 A C 2.300 179.839 177.584 -0.075 0.000 1.193 87 A CA 2.618 54.641 52.037 -0.023 0.000 0.629 87 A CB -1.092 17.919 19.000 0.019 0.000 0.826 87 A HN 0.245 nan 8.150 nan 0.000 0.447 88 A N -0.004 122.751 122.820 -0.108 0.000 1.877 88 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 88 A C 1.488 178.917 177.584 -0.258 0.000 1.186 88 A CA 1.508 53.446 52.037 -0.166 0.000 0.620 88 A CB -0.585 18.295 19.000 -0.200 0.000 0.822 88 A HN 0.548 nan 8.150 nan 0.000 0.443 89 N N -0.435 118.016 118.700 -0.415 0.000 2.441 89 N HA 0.176 4.916 4.740 -0.001 0.000 0.225 89 N C 0.192 175.551 175.510 -0.252 0.000 1.208 89 N CA 0.335 53.130 53.050 -0.424 0.000 0.847 89 N CB 0.882 38.945 38.487 -0.708 0.000 1.121 89 N HN 0.361 nan 8.380 nan 0.000 0.479 90 L N -1.449 119.671 121.223 -0.172 0.000 3.617 90 L HA 0.212 4.552 4.340 -0.001 0.000 0.336 90 L C 0.170 176.993 176.870 -0.078 0.000 1.141 90 L CA 0.345 55.120 54.840 -0.109 0.000 1.225 90 L CB 0.284 42.291 42.059 -0.087 0.000 1.725 90 L HN -0.165 nan 8.230 nan 0.000 0.621 91 S N -0.473 115.178 115.700 -0.080 0.000 2.439 91 S HA 0.441 4.911 4.470 -0.001 0.000 0.282 91 S C 1.548 176.121 174.600 -0.045 0.000 1.170 91 S CA 0.146 58.317 58.200 -0.048 0.000 1.054 91 S CB 1.146 64.326 63.200 -0.033 0.000 0.956 91 S HN 0.406 nan 8.310 nan 0.000 0.490 92 G N 2.949 111.730 108.800 -0.031 0.000 2.527 92 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.219 92 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.219 92 G C 1.298 176.187 174.900 -0.017 0.000 1.117 92 G CA 0.909 45.992 45.100 -0.027 0.000 0.759 92 G HN 0.921 nan 8.290 nan 0.000 0.556 93 S N -1.547 114.148 115.700 -0.008 0.000 2.524 93 S HA 0.391 4.861 4.470 -0.001 0.000 0.215 93 S C 1.868 176.467 174.600 -0.001 0.000 0.986 93 S CA 0.916 59.121 58.200 0.007 0.000 0.911 93 S CB 0.233 63.451 63.200 0.030 0.000 0.805 93 S HN 1.411 nan 8.310 nan 0.000 0.501 94 G N 1.239 110.022 108.800 -0.028 0.000 2.184 94 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.264 94 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.264 94 G C -0.082 174.794 174.900 -0.040 0.000 0.975 94 G CA 0.399 45.467 45.100 -0.053 0.000 0.642 94 G HN 0.518 nan 8.290 nan 0.000 0.536 95 I N 1.509 122.079 120.570 0.000 0.000 2.382 95 I HA 0.666 4.835 4.170 -0.001 0.000 0.286 95 I C 0.832 176.973 176.117 0.040 0.000 1.002 95 I CA -0.398 60.923 61.300 0.035 0.000 1.135 95 I CB 0.733 38.791 38.000 0.097 0.000 1.288 95 I HN 0.203 nan 8.210 nan 0.000 0.448 96 G N 6.426 115.253 108.800 0.045 0.000 2.816 96 G HA2 0.883 4.843 3.960 -0.001 0.000 0.288 96 G HA3 0.883 4.843 3.960 -0.001 0.000 0.288 96 G C -1.143 173.811 174.900 0.090 0.000 1.334 96 G CA -0.514 44.616 45.100 0.049 0.000 0.978 96 G HN 0.380 nan 8.290 nan 0.000 0.493 97 I N -0.366 120.247 120.570 0.072 0.000 2.722 97 I HA 0.571 4.741 4.170 -0.001 0.000 0.295 97 I C 0.192 176.342 176.117 0.055 0.000 1.161 97 I CA -0.813 60.536 61.300 0.083 0.000 1.032 97 I CB 2.710 40.752 38.000 0.069 0.000 1.244 97 I HN 0.695 nan 8.210 nan 0.000 0.421 98 G N 5.201 114.046 108.800 0.074 0.000 2.481 98 G HA2 0.851 4.811 3.960 -0.001 0.000 0.315 98 G HA3 0.851 4.811 3.960 -0.001 0.000 0.315 98 G C -1.600 173.319 174.900 0.032 0.000 1.231 98 G CA -0.585 44.546 45.100 0.051 0.000 0.968 98 G HN 0.584 nan 8.290 nan 0.000 0.482 99 I N 0.024 120.578 120.570 -0.026 0.000 2.680 99 I HA 0.327 4.496 4.170 -0.001 0.000 0.291 99 I C -0.677 175.441 176.117 0.002 0.000 1.244 99 I CA -0.673 60.614 61.300 -0.022 0.000 1.042 99 I CB 2.134 40.044 38.000 -0.151 0.000 1.277 99 I HN 0.523 nan 8.210 nan 0.000 0.423 100 Q N 3.412 123.281 119.800 0.115 0.000 2.199 100 Q HA 0.387 4.727 4.340 -0.001 0.000 0.232 100 Q C 0.735 176.889 176.000 0.255 0.000 0.969 100 Q CA -0.662 55.253 55.803 0.187 0.000 0.925 100 Q CB 1.709 30.575 28.738 0.214 0.000 1.198 100 Q HN 0.706 nan 8.270 nan 0.000 0.494 101 S N 0.654 116.524 115.700 0.283 0.000 2.382 101 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 101 S C 1.437 176.256 174.600 0.366 0.000 1.027 101 S CA 1.486 59.838 58.200 0.254 0.000 0.991 101 S CB -0.084 63.269 63.200 0.254 0.000 0.823 101 S HN 0.523 nan 8.310 nan 0.000 0.469 102 K N 0.627 121.264 120.400 0.395 0.000 2.504 102 K HA 0.194 4.513 4.320 -0.001 0.000 0.195 102 K C 1.346 178.099 176.600 0.256 0.000 1.036 102 K CA 0.950 57.489 56.287 0.419 0.000 0.984 102 K CB -0.140 32.570 32.500 0.350 0.000 0.788 102 K HN 0.389 nan 8.250 nan 0.000 0.488 103 G N 0.485 109.435 108.800 0.249 0.000 2.316 103 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.203 103 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.203 103 G C 0.151 175.193 174.900 0.236 0.000 0.999 103 G CA -0.085 45.168 45.100 0.255 0.000 0.649 103 G HN 0.295 nan 8.290 nan 0.000 0.489 104 T N 2.782 117.436 114.554 0.166 0.000 2.866 104 T HA 0.454 4.804 4.350 -0.001 0.000 0.293 104 T C 0.218 175.014 174.700 0.160 0.000 1.005 104 T CA 1.415 63.595 62.100 0.134 0.000 1.162 104 T CB 0.945 69.865 68.868 0.087 0.000 0.968 104 T HN 0.440 nan 8.240 nan 0.000 0.530 105 T N 2.498 117.169 114.554 0.195 0.000 2.906 105 T HA 0.679 5.029 4.350 -0.001 0.000 0.295 105 T C -0.916 173.956 174.700 0.286 0.000 1.061 105 T CA -0.705 61.526 62.100 0.219 0.000 1.000 105 T CB 2.063 71.055 68.868 0.206 0.000 1.103 105 T HN 0.547 nan 8.240 nan 0.000 0.486 106 V N 2.662 122.699 119.914 0.205 0.000 2.932 106 V HA 0.633 4.753 4.120 -0.001 0.000 0.307 106 V C -1.752 174.429 176.094 0.144 0.000 1.147 106 V CA -0.987 61.400 62.300 0.146 0.000 0.951 106 V CB 1.696 33.511 31.823 -0.015 0.000 1.031 106 V HN 0.905 nan 8.190 nan 0.000 0.426 107 I N 6.246 126.901 120.570 0.142 0.000 2.312 107 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 107 I C -0.052 176.113 176.117 0.081 0.000 1.008 107 I CA -0.281 61.106 61.300 0.145 0.000 1.226 107 I CB 1.015 39.143 38.000 0.213 0.000 1.371 107 I HN 0.753 nan 8.210 nan 0.000 0.468 108 H N 4.455 123.544 119.070 0.031 0.000 2.693 108 H HA 0.520 5.075 4.556 -0.001 0.000 0.348 108 H C -0.810 174.509 175.328 -0.016 0.000 1.222 108 H CA -0.896 55.165 56.048 0.022 0.000 1.270 108 H CB 2.002 31.825 29.762 0.101 0.000 1.798 108 H HN 0.547 nan 8.280 nan 0.000 0.592 109 Q N 0.855 120.767 119.800 0.186 0.000 2.323 109 Q HA 0.190 4.530 4.340 -0.001 0.000 0.271 109 Q C 0.437 176.364 176.000 -0.123 0.000 1.048 109 Q CA -0.913 54.888 55.803 -0.004 0.000 0.792 109 Q CB 1.394 30.127 28.738 -0.009 0.000 1.280 109 Q HN 0.764 nan 8.270 nan 0.000 0.441 110 R N 1.627 122.013 120.500 -0.190 0.000 2.185 110 R HA -0.156 4.183 4.340 -0.001 0.000 0.247 110 R C -0.371 175.831 176.300 -0.163 0.000 1.159 110 R CA 1.917 57.826 56.100 -0.318 0.000 0.988 110 R CB -0.046 30.099 30.300 -0.257 0.000 0.871 110 R HN 0.554 nan 8.270 nan 0.000 0.458 111 D N -0.139 120.237 120.400 -0.039 0.000 2.559 111 D HA 0.223 4.863 4.640 -0.001 0.000 0.234 111 D C -0.666 175.709 176.300 0.125 0.000 1.226 111 D CA -0.307 53.727 54.000 0.057 0.000 0.830 111 D CB 0.345 41.162 40.800 0.029 0.000 1.028 111 D HN 0.020 nan 8.370 nan 0.000 0.492 112 L N 0.187 121.504 121.223 0.157 0.000 2.469 112 L HA 0.389 4.728 4.340 -0.001 0.000 0.253 112 L C 0.553 177.546 176.870 0.206 0.000 1.143 112 L CA -0.561 54.383 54.840 0.172 0.000 0.804 112 L CB 0.595 42.787 42.059 0.221 0.000 1.214 112 L HN -0.095 nan 8.230 nan 0.000 0.476 113 L N 1.494 122.771 121.223 0.090 0.000 2.472 113 L HA 0.118 4.457 4.340 -0.001 0.000 0.260 113 L C -1.394 175.357 176.870 -0.198 0.000 1.209 113 L CA -1.212 53.584 54.840 -0.072 0.000 0.817 113 L CB -0.124 41.885 42.059 -0.082 0.000 1.106 113 L HN 0.495 nan 8.230 nan 0.000 0.479 114 P HA -0.149 nan 4.420 nan 0.000 0.214 114 P C 1.267 178.362 177.300 -0.342 0.000 1.163 114 P CA 1.361 64.044 63.100 -0.695 0.000 0.883 114 P CB 0.163 31.359 31.700 -0.841 0.000 0.788 115 L N -1.701 119.305 121.223 -0.362 0.000 2.645 115 L HA 0.098 4.438 4.340 -0.001 0.000 0.235 115 L C 1.216 177.956 176.870 -0.217 0.000 1.150 115 L CA 0.068 54.723 54.840 -0.307 0.000 0.911 115 L CB -0.561 41.345 42.059 -0.256 0.000 1.077 115 L HN 0.036 nan 8.230 nan 0.000 0.438 116 S N 0.230 115.836 115.700 -0.156 0.000 2.786 116 S HA 0.656 5.125 4.470 -0.001 0.000 0.307 116 S C -0.542 173.897 174.600 -0.270 0.000 1.121 116 S CA -0.625 57.497 58.200 -0.129 0.000 0.975 116 S CB 1.484 64.667 63.200 -0.028 0.000 1.220 116 S HN 0.501 nan 8.310 nan 0.000 0.550 117 N N -0.323 118.252 118.700 -0.209 0.000 3.373 117 N HA 0.151 4.891 4.740 -0.001 0.000 0.275 117 N C -0.370 175.056 175.510 -0.140 0.000 1.489 117 N CA -0.665 52.210 53.050 -0.291 0.000 0.872 117 N CB 0.418 38.657 38.487 -0.415 0.000 1.555 117 N HN 0.484 nan 8.380 nan 0.000 0.500 118 L N -0.648 120.484 121.223 -0.153 0.000 2.362 118 L HA 0.340 4.679 4.340 -0.001 0.000 0.204 118 L C 0.203 176.985 176.870 -0.145 0.000 1.060 118 L CA 0.809 55.526 54.840 -0.204 0.000 0.827 118 L CB 0.128 41.932 42.059 -0.426 0.000 1.027 118 L HN 0.546 nan 8.230 nan 0.000 0.474 119 E N -0.223 119.902 120.200 -0.126 0.000 2.383 119 E HA 0.493 4.842 4.350 -0.001 0.000 0.275 119 E C -1.799 174.612 176.600 -0.315 0.000 0.918 119 E CA -0.665 55.629 56.400 -0.176 0.000 0.764 119 E CB 3.280 32.985 29.700 0.009 0.000 1.252 119 E HN -0.183 nan 8.360 nan 0.000 0.449 120 L N 1.381 122.226 121.223 -0.630 0.000 2.445 120 L HA 0.541 4.880 4.340 -0.001 0.000 0.262 120 L C -1.983 174.271 176.870 -1.027 0.000 0.974 120 L CA -0.373 54.114 54.840 -0.588 0.000 0.822 120 L CB 1.426 43.284 42.059 -0.335 0.000 1.339 120 L HN 0.506 nan 8.230 nan 0.000 0.409 121 F N 2.867 122.777 119.950 -0.068 0.000 2.550 121 F HA 0.278 4.805 4.527 -0.000 0.000 0.348 121 F C 1.235 176.994 175.800 -0.068 0.000 1.219 121 F CA -0.140 57.812 58.000 -0.079 0.000 1.203 121 F CB 1.067 40.000 39.000 -0.111 0.000 1.436 121 F HN 0.563 nan 8.300 nan 0.000 0.541 122 S N -0.489 115.188 115.700 -0.039 0.000 2.555 122 S HA -0.044 4.426 4.470 -0.001 0.000 0.230 122 S C 0.633 175.221 174.600 -0.020 0.000 0.978 122 S CA 0.413 58.592 58.200 -0.035 0.000 0.934 122 S CB -0.208 62.948 63.200 -0.073 0.000 0.766 122 S HN 0.626 nan 8.310 nan 0.000 0.533 123 Q N 0.432 120.227 119.800 -0.009 0.000 2.849 123 Q HA 0.599 4.938 4.340 -0.001 0.000 0.289 123 Q C 1.061 177.030 176.000 -0.052 0.000 1.012 123 Q CA -0.136 55.647 55.803 -0.034 0.000 0.899 123 Q CB 1.124 29.844 28.738 -0.031 0.000 1.235 123 Q HN 0.433 nan 8.270 nan 0.000 0.457 124 A N 2.573 125.363 122.820 -0.050 0.000 1.894 124 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 124 A C -0.601 176.909 177.584 -0.123 0.000 1.237 124 A CA 1.810 53.820 52.037 -0.045 0.000 0.660 124 A CB -1.469 17.515 19.000 -0.027 0.000 0.835 124 A HN 0.478 nan 8.150 nan 0.000 0.461 125 P HA -0.098 nan 4.420 nan 0.000 0.224 125 P C 0.754 177.926 177.300 -0.214 0.000 1.142 125 P CA 0.889 63.724 63.100 -0.442 0.000 0.778 125 P CB -0.108 30.910 31.700 -1.136 0.000 0.764 126 L N -2.584 118.563 121.223 -0.127 0.000 2.640 126 L HA 0.122 4.462 4.340 -0.001 0.000 0.230 126 L C 0.471 177.310 176.870 -0.052 0.000 1.123 126 L CA -0.314 54.489 54.840 -0.062 0.000 0.900 126 L CB -0.096 41.941 42.059 -0.037 0.000 1.146 126 L HN -0.066 nan 8.230 nan 0.000 0.484 127 L N 0.579 121.761 121.223 -0.069 0.000 2.349 127 L HA 0.284 4.623 4.340 -0.001 0.000 0.275 127 L C 0.494 177.346 176.870 -0.030 0.000 1.115 127 L CA 0.835 55.586 54.840 -0.148 0.000 0.820 127 L CB 1.110 42.961 42.059 -0.346 0.000 1.135 127 L HN -0.030 nan 8.230 nan 0.000 0.445 128 T N 2.240 116.759 114.554 -0.058 0.000 2.950 128 T HA 0.451 4.801 4.350 -0.001 0.000 0.288 128 T C 1.506 176.291 174.700 0.141 0.000 1.035 128 T CA -0.704 61.428 62.100 0.053 0.000 1.028 128 T CB 0.984 69.863 68.868 0.017 0.000 1.109 128 T HN 0.492 nan 8.240 nan 0.000 0.514 129 L N 1.514 122.845 121.223 0.178 0.000 2.079 129 L HA -0.062 4.278 4.340 -0.001 0.000 0.210 129 L C 2.757 179.701 176.870 0.124 0.000 1.081 129 L CA 1.645 56.603 54.840 0.196 0.000 0.752 129 L CB -0.458 41.662 42.059 0.101 0.000 0.896 129 L HN 0.836 nan 8.230 nan 0.000 0.433 130 E N 0.231 120.466 120.200 0.059 0.000 2.023 130 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 130 E C 1.969 178.559 176.600 -0.017 0.000 1.003 130 E CA 2.242 58.654 56.400 0.021 0.000 0.809 130 E CB -0.009 29.695 29.700 0.007 0.000 0.755 130 E HN 0.394 nan 8.360 nan 0.000 0.449 131 T N 0.221 114.727 114.554 -0.079 0.000 2.699 131 T HA -0.194 4.156 4.350 -0.001 0.000 0.268 131 T C 1.592 176.118 174.700 -0.290 0.000 1.036 131 T CA 1.615 63.588 62.100 -0.212 0.000 1.147 131 T CB -0.533 68.140 68.868 -0.325 0.000 0.862 131 T HN 0.281 nan 8.240 nan 0.000 0.446 132 Y N 1.244 121.450 120.300 -0.157 0.000 2.333 132 Y HA -0.082 4.468 4.550 -0.001 0.000 0.290 132 Y C 2.589 178.425 175.900 -0.107 0.000 1.144 132 Y CA 1.025 59.032 58.100 -0.155 0.000 1.228 132 Y CB -0.315 38.093 38.460 -0.086 0.000 0.985 132 Y HN 0.123 nan 8.280 nan 0.000 0.542 133 R N 0.323 120.862 120.500 0.065 0.000 2.062 133 R HA -0.145 4.194 4.340 -0.001 0.000 0.229 133 R C 1.935 178.232 176.300 -0.005 0.000 1.128 133 R CA 1.644 57.764 56.100 0.034 0.000 0.960 133 R CB -0.308 30.011 30.300 0.032 0.000 0.855 133 R HN 0.325 nan 8.270 nan 0.000 0.432 134 Q N 0.264 120.043 119.800 -0.035 0.000 2.226 134 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 134 Q C 2.154 178.127 176.000 -0.045 0.000 0.975 134 Q CA 1.421 57.200 55.803 -0.039 0.000 0.866 134 Q CB -0.035 28.679 28.738 -0.041 0.000 0.915 134 Q HN 0.463 nan 8.270 nan 0.000 0.440 135 I N 0.301 120.811 120.570 -0.101 0.000 2.286 135 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 135 I C 2.256 178.377 176.117 0.006 0.000 1.115 135 I CA 1.161 62.405 61.300 -0.093 0.000 1.392 135 I CB -0.466 37.378 38.000 -0.260 0.000 1.065 135 I HN 0.283 nan 8.210 nan 0.000 0.418 136 G N 0.600 109.404 108.800 0.007 0.000 2.408 136 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 136 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 136 G C 1.747 176.655 174.900 0.014 0.000 1.150 136 G CA 0.389 45.504 45.100 0.024 0.000 0.776 136 G HN 0.293 nan 8.290 nan 0.000 0.542 137 K N 0.220 120.617 120.400 -0.005 0.000 2.001 137 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 137 K C 2.434 179.002 176.600 -0.055 0.000 1.048 137 K CA 1.247 57.519 56.287 -0.025 0.000 0.932 137 K CB -0.234 32.248 32.500 -0.030 0.000 0.715 137 K HN 0.094 nan 8.250 nan 0.000 0.437 138 N N 0.940 119.599 118.700 -0.068 0.000 2.094 138 N HA -0.176 4.563 4.740 -0.001 0.000 0.191 138 N C 1.635 177.047 175.510 -0.163 0.000 1.023 138 N CA 1.571 54.512 53.050 -0.181 0.000 0.857 138 N CB -0.369 38.062 38.487 -0.093 0.000 1.013 138 N HN 0.233 nan 8.380 nan 0.000 0.426 139 A N 0.291 123.154 122.820 0.072 0.000 1.940 139 A HA -0.050 4.270 4.320 -0.001 0.000 0.219 139 A C 2.258 179.925 177.584 0.138 0.000 1.176 139 A CA 2.047 54.210 52.037 0.211 0.000 0.631 139 A CB -0.941 18.157 19.000 0.163 0.000 0.814 139 A HN 0.352 nan 8.150 nan 0.000 0.446 140 A N -0.488 122.360 122.820 0.047 0.000 1.929 140 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 140 A C 2.185 179.774 177.584 0.008 0.000 1.176 140 A CA 1.216 53.274 52.037 0.034 0.000 0.628 140 A CB -0.388 18.620 19.000 0.013 0.000 0.816 140 A HN 0.528 nan 8.150 nan 0.000 0.444 141 R N -1.807 118.650 120.500 -0.071 0.000 2.152 141 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 141 R C 1.725 177.973 176.300 -0.087 0.000 1.117 141 R CA 1.446 57.476 56.100 -0.115 0.000 0.981 141 R CB -0.361 29.815 30.300 -0.207 0.000 0.870 141 R HN 0.644 nan 8.270 nan 0.000 0.451 142 Y N 0.100 120.417 120.300 0.029 0.000 2.243 142 Y HA -0.010 4.539 4.550 -0.001 0.000 0.293 142 Y C 2.458 178.373 175.900 0.025 0.000 1.124 142 Y CA 0.662 58.780 58.100 0.030 0.000 1.159 142 Y CB -0.627 37.856 38.460 0.038 0.000 1.008 142 Y HN 0.044 nan 8.280 nan 0.000 0.527 143 A N 0.301 123.230 122.820 0.182 0.000 2.076 143 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 143 A C 1.881 179.511 177.584 0.076 0.000 1.160 143 A CA 1.353 53.455 52.037 0.108 0.000 0.653 143 A CB -0.548 18.503 19.000 0.085 0.000 0.801 143 A HN 0.422 nan 8.150 nan 0.000 0.455 144 R N -0.539 120.000 120.500 0.066 0.000 2.480 144 R HA 0.123 4.462 4.340 -0.001 0.000 0.277 144 R C -0.239 176.090 176.300 0.048 0.000 1.008 144 R CA -0.171 55.955 56.100 0.044 0.000 1.090 144 R CB 0.187 30.502 30.300 0.025 0.000 1.234 144 R HN 0.264 nan 8.270 nan 0.000 0.549 145 K N 0.369 120.813 120.400 0.074 0.000 3.016 145 K HA -0.231 4.089 4.320 -0.001 0.000 0.262 145 K C -0.463 176.183 176.600 0.076 0.000 1.043 145 K CA 1.122 57.457 56.287 0.080 0.000 0.761 145 K CB -1.443 31.089 32.500 0.052 0.000 1.230 145 K HN 0.530 nan 8.250 nan 0.000 0.485 146 E N 0.043 120.284 120.200 0.069 0.000 2.561 146 E HA 0.302 4.651 4.350 -0.001 0.000 0.254 146 E C 0.048 176.686 176.600 0.063 0.000 1.213 146 E CA -0.446 55.974 56.400 0.034 0.000 0.995 146 E CB 0.908 30.594 29.700 -0.023 0.000 1.233 146 E HN 0.075 nan 8.360 nan 0.000 0.556 147 S N 1.748 117.462 115.700 0.023 0.000 2.062 147 S HA 0.245 4.715 4.470 -0.001 0.000 0.163 147 S C -2.419 172.169 174.600 -0.020 0.000 1.612 147 S CA -1.362 56.870 58.200 0.053 0.000 1.251 147 S CB 0.040 63.277 63.200 0.062 0.000 1.174 147 S HN 0.250 nan 8.310 nan 0.000 0.428 148 P HA 0.181 nan 4.420 nan 0.000 0.271 148 P C -0.236 177.020 177.300 -0.074 0.000 1.216 148 P CA -0.176 62.824 63.100 -0.167 0.000 0.771 148 P CB 0.831 32.320 31.700 -0.351 0.000 0.864 149 S N 3.406 119.085 115.700 -0.034 0.000 2.509 149 S HA 0.178 4.647 4.470 -0.001 0.000 0.287 149 S C -2.097 172.513 174.600 0.017 0.000 1.248 149 S CA -0.987 57.215 58.200 0.003 0.000 1.089 149 S CB -0.962 62.238 63.200 0.001 0.000 0.900 149 S HN 0.307 nan 8.310 nan 0.000 0.496 150 P HA 0.017 nan 4.420 nan 0.000 0.267 150 P C -0.435 176.914 177.300 0.081 0.000 1.195 150 P CA -0.382 62.774 63.100 0.094 0.000 0.773 150 P CB 0.267 32.018 31.700 0.084 0.000 0.837 151 V N 4.809 124.808 119.914 0.142 0.000 2.493 151 V HA 0.047 4.167 4.120 -0.001 0.000 0.292 151 V C -1.527 174.641 176.094 0.122 0.000 1.016 151 V CA -0.979 61.416 62.300 0.158 0.000 1.097 151 V CB -0.472 31.539 31.823 0.314 0.000 0.947 151 V HN 0.629 nan 8.190 nan 0.000 0.479 152 P HA 0.025 nan 4.420 nan 0.000 0.258 152 P C -0.212 177.119 177.300 0.051 0.000 1.187 152 P CA 0.120 63.246 63.100 0.044 0.000 0.767 152 P CB 0.350 32.068 31.700 0.030 0.000 0.770 153 V N 4.973 124.894 119.914 0.012 0.000 2.763 153 V HA 0.069 4.189 4.120 -0.001 0.000 0.306 153 V C 1.132 177.229 176.094 0.005 0.000 1.059 153 V CA -0.008 62.285 62.300 -0.012 0.000 1.138 153 V CB 0.866 32.652 31.823 -0.063 0.000 0.940 153 V HN 0.495 nan 8.190 nan 0.000 0.489 154 V N 1.568 121.490 119.914 0.013 0.000 2.864 154 V HA 0.866 4.985 4.120 -0.001 0.000 0.314 154 V C -0.614 175.479 176.094 -0.001 0.000 1.073 154 V CA -0.852 61.454 62.300 0.010 0.000 0.956 154 V CB 2.004 33.838 31.823 0.019 0.000 1.023 154 V HN 0.919 nan 8.190 nan 0.000 0.435 155 N N 0.972 119.671 118.700 -0.001 0.000 2.371 155 N HA 0.445 5.184 4.740 -0.001 0.000 0.280 155 N C -2.280 173.234 175.510 0.006 0.000 1.084 155 N CA -0.298 52.750 53.050 -0.003 0.000 0.892 155 N CB 2.423 40.904 38.487 -0.010 0.000 1.653 155 N HN 1.014 nan 8.380 nan 0.000 0.480 156 D N 1.972 122.379 120.400 0.013 0.000 2.542 156 D HA 0.086 4.726 4.640 -0.001 0.000 0.252 156 D C 0.557 176.875 176.300 0.030 0.000 1.222 156 D CA -0.263 53.752 54.000 0.025 0.000 0.895 156 D CB 1.499 42.322 40.800 0.039 0.000 1.207 156 D HN 0.695 nan 8.370 nan 0.000 0.558 157 Q N 3.518 123.332 119.800 0.023 0.000 2.443 157 Q HA -0.132 4.208 4.340 -0.001 0.000 0.213 157 Q C 0.303 176.321 176.000 0.030 0.000 0.982 157 Q CA 0.922 56.737 55.803 0.021 0.000 0.894 157 Q CB 0.069 28.814 28.738 0.013 0.000 0.947 157 Q HN 0.481 nan 8.270 nan 0.000 0.480 158 M N 0.182 119.808 119.600 0.044 0.000 2.333 158 M HA 0.106 4.586 4.480 -0.001 0.000 0.257 158 M C 1.633 177.990 176.300 0.095 0.000 1.078 158 M CA -0.028 55.301 55.300 0.049 0.000 1.005 158 M CB 0.410 33.032 32.600 0.036 0.000 1.444 158 M HN -0.002 nan 8.290 nan 0.000 0.496 159 V N 0.713 120.708 119.914 0.135 0.000 2.307 159 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 159 V C 2.530 178.781 176.094 0.260 0.000 1.045 159 V CA 2.037 64.496 62.300 0.266 0.000 1.024 159 V CB -0.744 31.166 31.823 0.146 0.000 0.651 159 V HN 0.496 nan 8.190 nan 0.000 0.449 160 R N 0.805 121.381 120.500 0.127 0.000 2.080 160 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 160 R C -0.060 176.279 176.300 0.064 0.000 1.137 160 R CA 2.178 58.332 56.100 0.090 0.000 0.943 160 R CB -1.518 28.809 30.300 0.044 0.000 0.846 160 R HN 0.398 nan 8.270 nan 0.000 0.431 161 P HA -0.144 nan 4.420 nan 0.000 0.216 161 P C 0.484 177.753 177.300 -0.051 0.000 1.150 161 P CA 1.673 64.770 63.100 -0.004 0.000 0.837 161 P CB 0.012 31.709 31.700 -0.006 0.000 0.786 162 K N -1.896 118.456 120.400 -0.079 0.000 2.044 162 K HA 0.024 4.344 4.320 -0.001 0.000 0.204 162 K C 1.521 177.829 176.600 -0.487 0.000 1.049 162 K CA 1.308 57.394 56.287 -0.336 0.000 0.945 162 K CB -0.276 31.913 32.500 -0.519 0.000 0.724 162 K HN 0.178 nan 8.250 nan 0.000 0.440 163 F N -0.053 119.876 119.950 -0.035 0.000 2.717 163 F HA 0.224 4.750 4.527 -0.001 0.000 0.297 163 F C 2.114 177.881 175.800 -0.056 0.000 1.113 163 F CA -0.291 57.674 58.000 -0.058 0.000 1.319 163 F CB -0.250 38.705 39.000 -0.074 0.000 1.097 163 F HN -0.120 nan 8.300 nan 0.000 0.595 164 M N 1.193 120.873 119.600 0.132 0.000 2.113 164 M HA -0.320 4.160 4.480 -0.001 0.000 0.255 164 M C 2.420 178.750 176.300 0.050 0.000 1.073 164 M CA 2.475 57.817 55.300 0.071 0.000 1.091 164 M CB -0.247 32.379 32.600 0.043 0.000 1.309 164 M HN 0.177 nan 8.290 nan 0.000 0.407 165 A N 0.073 122.913 122.820 0.033 0.000 1.865 165 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 165 A C 2.158 179.769 177.584 0.045 0.000 1.191 165 A CA 2.351 54.407 52.037 0.031 0.000 0.623 165 A CB -0.950 18.058 19.000 0.012 0.000 0.826 165 A HN 0.674 nan 8.150 nan 0.000 0.444 166 K N -0.449 119.968 120.400 0.029 0.000 2.032 166 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 166 K C 2.181 178.765 176.600 -0.026 0.000 1.048 166 K CA 1.376 57.666 56.287 0.006 0.000 0.927 166 K CB -0.404 32.073 32.500 -0.038 0.000 0.712 166 K HN 0.362 nan 8.250 nan 0.000 0.441 167 A N 1.111 123.920 122.820 -0.018 0.000 1.917 167 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 167 A C 2.346 179.998 177.584 0.114 0.000 1.182 167 A CA 2.239 54.274 52.037 -0.004 0.000 0.633 167 A CB -1.009 18.000 19.000 0.014 0.000 0.819 167 A HN 0.542 nan 8.150 nan 0.000 0.448 168 A N -0.229 122.655 122.820 0.107 0.000 1.865 168 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 168 A C 2.198 179.906 177.584 0.207 0.000 1.191 168 A CA 1.614 53.739 52.037 0.146 0.000 0.623 168 A CB -0.710 18.349 19.000 0.098 0.000 0.826 168 A HN 0.502 nan 8.150 nan 0.000 0.444 169 L N -2.022 119.321 121.223 0.200 0.000 2.012 169 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 169 L C 2.559 179.626 176.870 0.328 0.000 1.073 169 L CA 1.491 56.470 54.840 0.232 0.000 0.748 169 L CB -0.748 41.453 42.059 0.237 0.000 0.891 169 L HN 0.326 nan 8.230 nan 0.000 0.431 170 F N -0.132 119.877 119.950 0.099 0.000 2.126 170 F HA -0.259 4.267 4.527 -0.001 0.000 0.299 170 F C 2.694 178.564 175.800 0.116 0.000 1.096 170 F CA 1.824 59.881 58.000 0.095 0.000 1.255 170 F CB -0.947 38.120 39.000 0.112 0.000 0.997 170 F HN 0.161 nan 8.300 nan 0.000 0.479 171 H N -0.280 118.941 119.070 0.250 0.000 2.423 171 H HA -0.075 4.480 4.556 -0.001 0.000 0.297 171 H C 2.187 177.570 175.328 0.090 0.000 1.075 171 H CA 1.349 57.487 56.048 0.150 0.000 1.342 171 H CB -0.105 29.731 29.762 0.122 0.000 1.395 171 H HN 0.046 nan 8.280 nan 0.000 0.530 172 I N 0.475 121.096 120.570 0.084 0.000 2.315 172 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 172 I C 2.061 178.125 176.117 -0.088 0.000 1.117 172 I CA 1.282 62.573 61.300 -0.015 0.000 1.404 172 I CB -0.657 37.363 38.000 0.034 0.000 1.071 172 I HN 0.313 nan 8.210 nan 0.000 0.419 173 K N 0.450 120.817 120.400 -0.055 0.000 2.062 173 K HA -0.191 4.129 4.320 -0.001 0.000 0.205 173 K C 2.013 178.536 176.600 -0.128 0.000 1.051 173 K CA 1.209 57.429 56.287 -0.111 0.000 0.941 173 K CB -0.096 32.343 32.500 -0.102 0.000 0.719 173 K HN 0.273 nan 8.250 nan 0.000 0.440 174 E N 0.274 120.444 120.200 -0.051 0.000 2.208 174 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 174 E C 1.200 177.748 176.600 -0.087 0.000 0.988 174 E CA 0.943 57.355 56.400 0.020 0.000 0.828 174 E CB 0.264 30.011 29.700 0.079 0.000 0.763 174 E HN 0.096 nan 8.360 nan 0.000 0.478 175 T N 0.386 114.802 114.554 -0.231 0.000 3.072 175 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 175 T C 1.514 176.091 174.700 -0.205 0.000 1.127 175 T CA 0.799 62.750 62.100 -0.248 0.000 1.107 175 T CB -0.010 68.637 68.868 -0.368 0.000 0.910 175 T HN -0.025 nan 8.240 nan 0.000 0.513 176 K N 0.977 121.199 120.400 -0.297 0.000 2.296 176 K HA -0.016 4.303 4.320 -0.001 0.000 0.200 176 K C 1.309 177.644 176.600 -0.441 0.000 1.048 176 K CA 0.954 57.015 56.287 -0.376 0.000 0.966 176 K CB -0.133 32.077 32.500 -0.482 0.000 0.754 176 K HN 0.370 nan 8.250 nan 0.000 0.466 177 H N -0.414 118.570 119.070 -0.144 0.000 2.519 177 H HA 0.184 4.740 4.556 -0.000 0.000 0.289 177 H C -0.414 174.872 175.328 -0.069 0.000 1.040 177 H CA -0.160 55.797 56.048 -0.151 0.000 1.165 177 H CB -0.142 29.497 29.762 -0.205 0.000 1.462 177 H HN -0.135 nan 8.280 nan 0.000 0.555 178 V N 1.997 121.912 119.914 0.001 0.000 2.583 178 V HA 0.083 4.203 4.120 -0.001 0.000 0.287 178 V C 0.544 176.641 176.094 0.004 0.000 1.051 178 V CA -0.462 61.844 62.300 0.011 0.000 1.010 178 V CB 1.952 33.767 31.823 -0.013 0.000 0.988 178 V HN -0.055 nan 8.190 nan 0.000 0.478 179 V N 5.742 125.665 119.914 0.016 0.000 2.350 179 V HA 0.268 4.388 4.120 -0.001 0.000 0.285 179 V C 0.163 176.258 176.094 0.002 0.000 1.014 179 V CA -0.903 61.403 62.300 0.010 0.000 0.831 179 V CB 1.578 33.413 31.823 0.021 0.000 1.000 179 V HN 0.976 nan 8.190 nan 0.000 0.433 180 Q N 3.634 123.430 119.800 -0.007 0.000 2.339 180 Q HA -0.091 4.249 4.340 -0.001 0.000 0.308 180 Q C 0.033 176.028 176.000 -0.009 0.000 1.097 180 Q CA 0.590 56.386 55.803 -0.013 0.000 1.007 180 Q CB -0.090 28.639 28.738 -0.015 0.000 1.051 180 Q HN 0.853 nan 8.270 nan 0.000 0.381 181 D N -0.349 120.044 120.400 -0.012 0.000 2.946 181 D HA -0.188 4.452 4.640 -0.001 0.000 0.202 181 D C -0.116 176.184 176.300 0.000 0.000 1.068 181 D CA 1.377 55.373 54.000 -0.008 0.000 1.011 181 D CB -1.058 39.737 40.800 -0.008 0.000 1.105 181 D HN 0.866 nan 8.370 nan 0.000 0.425 182 A N 0.883 123.706 122.820 0.005 0.000 2.498 182 A HA 0.205 4.525 4.320 -0.001 0.000 0.239 182 A C 0.880 178.471 177.584 0.011 0.000 1.068 182 A CA 0.260 52.303 52.037 0.010 0.000 0.766 182 A CB 0.555 19.564 19.000 0.016 0.000 1.003 182 A HN 0.030 nan 8.150 nan 0.000 0.497 183 E N 2.442 122.647 120.200 0.009 0.000 2.390 183 E HA 0.231 4.580 4.350 -0.001 0.000 0.261 183 E C -2.219 174.386 176.600 0.008 0.000 1.076 183 E CA -1.420 54.983 56.400 0.006 0.000 0.905 183 E CB 0.132 29.833 29.700 0.002 0.000 0.984 183 E HN 0.511 nan 8.360 nan 0.000 0.427 184 P HA 0.086 nan 4.420 nan 0.000 0.276 184 P C -0.342 176.953 177.300 -0.008 0.000 1.230 184 P CA -0.148 62.954 63.100 0.003 0.000 0.776 184 P CB 0.752 32.452 31.700 -0.000 0.000 0.888 185 V N 3.733 123.641 119.914 -0.010 0.000 2.539 185 V HA 0.191 4.310 4.120 -0.001 0.000 0.292 185 V C 0.944 177.004 176.094 -0.057 0.000 1.045 185 V CA -0.191 62.093 62.300 -0.027 0.000 0.945 185 V CB 1.262 33.074 31.823 -0.018 0.000 0.993 185 V HN 0.569 nan 8.190 nan 0.000 0.464 186 T N 6.257 120.757 114.554 -0.091 0.000 2.919 186 T HA 0.449 4.799 4.350 -0.001 0.000 0.302 186 T C -0.236 174.315 174.700 -0.247 0.000 1.031 186 T CA 0.059 62.066 62.100 -0.156 0.000 1.127 186 T CB 0.200 68.958 68.868 -0.182 0.000 0.952 186 T HN 0.344 nan 8.240 nan 0.000 0.540 187 L N 3.768 124.850 121.223 -0.234 0.000 2.356 187 L HA 0.407 4.746 4.340 -0.001 0.000 0.277 187 L C 0.011 176.745 176.870 -0.227 0.000 0.996 187 L CA -1.054 53.662 54.840 -0.208 0.000 0.822 187 L CB 1.321 43.340 42.059 -0.066 0.000 1.256 187 L HN 0.610 nan 8.230 nan 0.000 0.413 188 H N 4.137 123.223 119.070 0.028 0.000 2.487 188 H HA 0.346 4.902 4.556 -0.000 0.000 0.333 188 H C -0.159 175.190 175.328 0.035 0.000 1.114 188 H CA -0.556 55.509 56.048 0.028 0.000 1.310 188 H CB 2.281 32.057 29.762 0.024 0.000 1.462 188 H HN 0.289 nan 8.280 nan 0.000 0.516 189 I N 3.571 124.240 120.570 0.166 0.000 2.256 189 I HA 0.034 4.204 4.170 -0.001 0.000 0.294 189 I C 0.006 176.181 176.117 0.097 0.000 1.127 189 I CA -0.428 60.938 61.300 0.111 0.000 1.247 189 I CB -0.581 37.474 38.000 0.093 0.000 1.460 189 I HN 0.323 nan 8.210 nan 0.000 0.511 190 D N 6.548 127.000 120.400 0.088 0.000 2.280 190 D HA 0.430 5.069 4.640 -0.001 0.000 0.243 190 D C 0.335 176.675 176.300 0.066 0.000 1.129 190 D CA -0.146 53.895 54.000 0.068 0.000 0.848 190 D CB 1.871 42.705 40.800 0.057 0.000 1.107 190 D HN 0.293 nan 8.370 nan 0.000 0.471 191 L N 0.000 121.268 121.223 0.075 0.000 2.949 191 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 191 L CA 0.000 54.899 54.840 0.099 0.000 0.813 191 L CB 0.000 42.144 42.059 0.141 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502