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 1gyh_1_E DATA FIRST_RESID 30 DATA SEQUENCE GAKQVDVHDP VMTREGDTWY LFSTGPGITI YSSKDRVNWR YSDRAFATEP DATA SEQUENCE TWAKRVSPSF DGHLWAPDIY QHKGLFYLYY SVSAFGKNTS AIGVTVNKTL DATA SEQUENCE NPASPDYRWE DKGIVIESVP QRDLWNAIAP AIIADDHGQV WMSFGSFWGG DATA SEQUENCE LKLFKLNDDL TRPAEPQEWH SIAKLERSVL MDDSQAGSAQ IEAPFILRKG DATA SEQUENCE DYYYLFASWG LCCRKGDSTY HLVVGRSKQV TGPYLDKTGR DMNQGGGSLL DATA SEQUENCE IKGNKRWVGL GHNSAYTWDG KDYLVLHAYE AADNYLQKLK ILNLHWDGEG DATA SEQUENCE WPQVDEKELD SYISQRLK 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 30 G C 0.000 174.908 174.900 0.013 0.000 0.946 30 G CA 0.000 45.109 45.100 0.015 0.000 0.502 31 A N -0.671 122.160 122.820 0.018 0.000 2.665 31 A HA 0.443 4.762 4.320 -0.002 0.000 0.166 31 A C 0.212 177.807 177.584 0.018 0.000 1.431 31 A CA 0.540 52.585 52.037 0.014 0.000 1.883 31 A CB -0.241 18.769 19.000 0.016 0.000 1.829 31 A HN 0.252 nan 8.150 nan 0.000 0.825 32 K N 1.394 121.810 120.400 0.027 0.000 2.126 32 K HA 0.465 4.784 4.320 -0.002 0.000 0.257 32 K C -0.365 176.257 176.600 0.037 0.000 1.007 32 K CA -0.324 55.983 56.287 0.033 0.000 0.928 32 K CB 0.577 33.100 32.500 0.038 0.000 1.013 32 K HN 0.496 nan 8.250 nan 0.000 0.473 33 Q N 0.773 120.600 119.800 0.045 0.000 2.392 33 Q HA 0.069 4.408 4.340 -0.002 0.000 0.262 33 Q C -0.466 175.556 176.000 0.037 0.000 1.003 33 Q CA -0.302 55.531 55.803 0.049 0.000 0.888 33 Q CB 0.825 29.616 28.738 0.088 0.000 1.260 33 Q HN 0.250 nan 8.270 nan 0.000 0.435 34 V N 3.715 123.629 119.914 0.001 0.000 2.479 34 V HA -0.018 4.101 4.120 -0.002 0.000 0.281 34 V C 0.127 176.187 176.094 -0.056 0.000 1.031 34 V CA -0.151 62.092 62.300 -0.095 0.000 1.038 34 V CB 0.457 32.095 31.823 -0.308 0.000 0.981 34 V HN 0.752 nan 8.190 nan 0.000 0.478 35 D N 5.696 126.090 120.400 -0.010 0.000 2.313 35 D HA 0.448 5.087 4.640 -0.002 0.000 0.239 35 D C -0.274 176.057 176.300 0.051 0.000 1.142 35 D CA -0.204 53.826 54.000 0.050 0.000 0.847 35 D CB 1.987 42.842 40.800 0.092 0.000 1.082 35 D HN 0.403 nan 8.370 nan 0.000 0.480 36 V N -0.568 119.376 119.914 0.050 0.000 3.130 36 V HA 0.618 4.737 4.120 -0.002 0.000 0.310 36 V C -1.166 174.979 176.094 0.085 0.000 1.158 36 V CA -0.820 61.527 62.300 0.079 0.000 1.029 36 V CB 2.544 34.377 31.823 0.017 0.000 1.057 36 V HN 0.817 nan 8.190 nan 0.000 0.436 37 H N 1.223 120.273 119.070 -0.035 0.000 2.877 37 H HA 0.356 4.911 4.556 -0.001 0.000 0.347 37 H C -1.274 174.060 175.328 0.011 0.000 1.042 37 H CA 0.401 56.322 56.048 -0.211 0.000 1.276 37 H CB 1.879 31.493 29.762 -0.247 0.000 1.681 37 H HN 1.076 nan 8.280 nan 0.000 0.521 38 D N 2.742 123.182 120.400 0.066 0.000 2.718 38 D HA -0.112 4.527 4.640 -0.002 0.000 0.242 38 D C -2.517 173.831 176.300 0.081 0.000 1.123 38 D CA 0.036 53.966 54.000 -0.116 0.000 0.690 38 D CB -0.930 39.537 40.800 -0.554 0.000 1.059 38 D HN 0.408 nan 8.370 nan 0.000 0.429 39 P HA 0.253 nan 4.420 nan 0.000 0.275 39 P C 0.165 177.608 177.300 0.238 0.000 1.227 39 P CA -0.301 62.901 63.100 0.171 0.000 0.781 39 P CB 1.700 33.451 31.700 0.085 0.000 0.906 40 V N 0.034 120.159 119.914 0.351 0.000 3.040 40 V HA 0.775 4.894 4.120 -0.002 0.000 0.312 40 V C -0.441 175.979 176.094 0.543 0.000 1.115 40 V CA -1.127 61.462 62.300 0.481 0.000 0.998 40 V CB 2.194 34.322 31.823 0.509 0.000 1.042 40 V HN 0.439 nan 8.190 nan 0.000 0.433 41 M N 1.607 121.513 119.600 0.510 0.000 2.575 41 M HA 0.764 5.243 4.480 -0.002 0.000 0.284 41 M C -0.678 175.790 176.300 0.281 0.000 1.253 41 M CA -0.260 55.290 55.300 0.417 0.000 0.861 41 M CB 2.782 35.599 32.600 0.360 0.000 1.733 41 M HN 0.989 nan 8.290 nan 0.000 0.462 42 T N 0.271 115.118 114.554 0.488 0.000 2.769 42 T HA 0.579 4.928 4.350 -0.002 0.000 0.306 42 T C -2.056 172.888 174.700 0.406 0.000 1.400 42 T CA -0.726 61.647 62.100 0.455 0.000 1.007 42 T CB 2.303 71.491 68.868 0.532 0.000 1.392 42 T HN 0.756 nan 8.240 nan 0.000 0.500 43 R N 1.682 122.310 120.500 0.215 0.000 2.534 43 R HA 0.607 4.946 4.340 -0.002 0.000 0.301 43 R C -1.131 175.218 176.300 0.081 0.000 0.961 43 R CA -0.553 55.485 56.100 -0.104 0.000 0.871 43 R CB 1.389 31.259 30.300 -0.718 0.000 1.170 43 R HN 0.671 nan 8.270 nan 0.000 0.446 44 E N 3.421 123.690 120.200 0.115 0.000 2.191 44 E HA 0.364 4.713 4.350 -0.002 0.000 0.263 44 E C 0.163 176.776 176.600 0.022 0.000 0.881 44 E CA 0.048 56.545 56.400 0.161 0.000 0.757 44 E CB 1.380 31.198 29.700 0.198 0.000 1.147 44 E HN 0.874 nan 8.360 nan 0.000 0.414 45 G N 5.101 113.892 108.800 -0.016 0.000 2.634 45 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.318 45 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.318 45 G C 0.411 175.205 174.900 -0.176 0.000 1.207 45 G CA 0.626 45.684 45.100 -0.069 0.000 0.987 45 G HN 0.672 nan 8.290 nan 0.000 0.547 46 D N 1.325 121.614 120.400 -0.184 0.000 2.462 46 D HA 0.382 5.021 4.640 -0.002 0.000 0.221 46 D C 0.307 176.388 176.300 -0.366 0.000 1.173 46 D CA 0.628 54.472 54.000 -0.261 0.000 0.831 46 D CB 0.482 41.193 40.800 -0.148 0.000 1.001 46 D HN 0.331 nan 8.370 nan 0.000 0.499 47 T N 0.108 114.439 114.554 -0.371 0.000 2.792 47 T HA 0.342 4.691 4.350 -0.002 0.000 0.280 47 T C -0.409 174.021 174.700 -0.451 0.000 0.990 47 T CA -0.617 61.264 62.100 -0.366 0.000 0.960 47 T CB 1.133 69.881 68.868 -0.200 0.000 0.939 47 T HN -0.043 nan 8.240 nan 0.000 0.439 48 W N 2.225 123.324 121.300 -0.336 0.000 2.376 48 W HA 0.596 5.255 4.660 -0.002 0.000 0.322 48 W C -0.562 175.811 176.519 -0.244 0.000 1.160 48 W CA -0.670 56.539 57.345 -0.227 0.000 1.218 48 W CB 0.594 29.854 29.460 -0.333 0.000 1.205 48 W HN 0.572 nan 8.180 nan 0.000 0.559 49 Y N 2.632 123.191 120.300 0.433 0.000 2.462 49 Y HA 0.569 5.118 4.550 -0.002 0.000 0.346 49 Y C -0.584 175.507 175.900 0.318 0.000 0.976 49 Y CA -1.337 56.965 58.100 0.337 0.000 1.044 49 Y CB 1.682 40.223 38.460 0.134 0.000 1.230 49 Y HN 0.176 nan 8.280 nan 0.000 0.455 50 L N 3.868 125.185 121.223 0.156 0.000 2.385 50 L HA 0.726 5.065 4.340 -0.002 0.000 0.273 50 L C -2.060 174.741 176.870 -0.116 0.000 0.990 50 L CA -0.734 54.081 54.840 -0.041 0.000 0.821 50 L CB 0.696 42.341 42.059 -0.690 0.000 1.279 50 L HN 0.396 nan 8.230 nan 0.000 0.412 51 F N 2.926 123.004 119.950 0.214 0.000 2.520 51 F HA 0.770 5.296 4.527 -0.002 0.000 0.322 51 F C 0.330 176.251 175.800 0.201 0.000 1.103 51 F CA -0.509 57.624 58.000 0.221 0.000 0.926 51 F CB 2.259 41.402 39.000 0.239 0.000 1.154 51 F HN 0.499 nan 8.300 nan 0.000 0.453 52 S N 0.693 116.608 115.700 0.358 0.000 2.570 52 S HA 0.540 5.009 4.470 -0.002 0.000 0.286 52 S C -0.647 174.118 174.600 0.276 0.000 1.099 52 S CA -0.575 57.796 58.200 0.286 0.000 0.913 52 S CB 1.309 64.670 63.200 0.267 0.000 1.085 52 S HN 0.597 nan 8.310 nan 0.000 0.480 53 T N 2.903 117.619 114.554 0.270 0.000 2.923 53 T HA 0.497 4.846 4.350 -0.002 0.000 0.304 53 T C 0.524 175.381 174.700 0.261 0.000 1.044 53 T CA 1.129 63.414 62.100 0.308 0.000 1.141 53 T CB -0.118 68.925 68.868 0.291 0.000 1.023 53 T HN 1.200 nan 8.240 nan 0.000 0.533 54 G N 3.804 112.717 108.800 0.188 0.000 2.337 54 G HA2 0.358 4.317 3.960 -0.002 0.000 0.298 54 G HA3 0.358 4.317 3.960 -0.002 0.000 0.298 54 G C -3.449 171.245 174.900 -0.343 0.000 1.335 54 G CA -1.218 43.746 45.100 -0.226 0.000 0.875 54 G HN 0.422 nan 8.290 nan 0.000 0.579 55 P HA 0.313 nan 4.420 nan 0.000 0.260 55 P C 1.038 178.297 177.300 -0.070 0.000 1.207 55 P CA 1.995 64.953 63.100 -0.236 0.000 0.780 55 P CB 0.563 32.153 31.700 -0.183 0.000 0.789 56 G N 4.146 112.933 108.800 -0.022 0.000 2.168 56 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.263 56 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.263 56 G C 0.267 175.212 174.900 0.074 0.000 0.977 56 G CA -0.243 44.888 45.100 0.051 0.000 0.659 56 G HN 0.589 nan 8.290 nan 0.000 0.533 57 I N -0.525 120.090 120.570 0.075 0.000 8.455 57 I HA -0.159 4.010 4.170 -0.002 0.000 0.126 57 I C 0.534 176.703 176.117 0.087 0.000 1.855 57 I CA 1.218 62.592 61.300 0.124 0.000 2.041 57 I CB -2.189 35.902 38.000 0.152 0.000 3.831 57 I HN 0.314 nan 8.210 nan 0.000 0.170 58 T N 7.853 122.464 114.554 0.095 0.000 2.817 58 T HA 0.711 5.060 4.350 -0.002 0.000 0.293 58 T C 0.537 175.193 174.700 -0.073 0.000 0.964 58 T CA -0.383 61.728 62.100 0.018 0.000 1.085 58 T CB 1.169 70.064 68.868 0.045 0.000 0.921 58 T HN 0.349 nan 8.240 nan 0.000 0.502 59 I N 3.196 123.597 120.570 -0.281 0.000 2.465 59 I HA 0.475 4.644 4.170 -0.002 0.000 0.291 59 I C -1.050 174.769 176.117 -0.497 0.000 1.014 59 I CA -1.056 60.018 61.300 -0.377 0.000 1.093 59 I CB 1.462 39.290 38.000 -0.287 0.000 1.267 59 I HN 0.565 nan 8.210 nan 0.000 0.431 60 Y N 2.808 123.033 120.300 -0.127 0.000 2.562 60 Y HA 0.617 5.165 4.550 -0.002 0.000 0.343 60 Y C 0.346 176.345 175.900 0.164 0.000 1.025 60 Y CA -0.801 57.325 58.100 0.044 0.000 1.082 60 Y CB 2.222 40.753 38.460 0.118 0.000 1.264 60 Y HN 0.572 nan 8.280 nan 0.000 0.478 61 S N 0.176 116.062 115.700 0.310 0.000 2.599 61 S HA 0.870 5.339 4.470 -0.002 0.000 0.294 61 S C -0.850 173.683 174.600 -0.110 0.000 1.094 61 S CA -0.725 57.434 58.200 -0.069 0.000 0.931 61 S CB 2.025 65.000 63.200 -0.375 0.000 1.093 61 S HN 0.615 nan 8.310 nan 0.000 0.488 62 S N -0.005 115.411 115.700 -0.473 0.000 2.537 62 S HA 0.478 4.947 4.470 -0.002 0.000 0.270 62 S C -0.216 174.165 174.600 -0.365 0.000 1.142 62 S CA -0.733 57.048 58.200 -0.699 0.000 0.870 62 S CB 1.431 63.575 63.200 -1.761 0.000 1.112 62 S HN 0.670 nan 8.310 nan 0.000 0.466 63 K N 1.572 121.810 120.400 -0.271 0.000 2.356 63 K HA 0.118 4.437 4.320 -0.002 0.000 0.195 63 K C 0.121 176.708 176.600 -0.023 0.000 1.037 63 K CA 0.830 57.052 56.287 -0.108 0.000 1.014 63 K CB 0.079 32.509 32.500 -0.116 0.000 0.815 63 K HN 0.786 nan 8.250 nan 0.000 0.507 64 D N -1.407 118.862 120.400 -0.219 0.000 2.525 64 D HA 0.088 4.727 4.640 -0.002 0.000 0.231 64 D C 0.282 176.290 176.300 -0.487 0.000 1.216 64 D CA -0.325 53.523 54.000 -0.252 0.000 0.813 64 D CB 0.295 40.982 40.800 -0.190 0.000 1.108 64 D HN -0.090 nan 8.370 nan 0.000 0.524 65 R N -0.856 119.176 120.500 -0.779 0.000 3.922 65 R HA -0.160 4.179 4.340 -0.002 0.000 0.447 65 R C 0.433 176.610 176.300 -0.206 0.000 1.035 65 R CA 1.046 56.722 56.100 -0.708 0.000 1.289 65 R CB -2.058 27.761 30.300 -0.802 0.000 1.906 65 R HN 0.290 nan 8.270 nan 0.000 0.540 66 V N -0.212 119.504 119.914 -0.330 0.000 2.911 66 V HA 0.078 4.197 4.120 -0.002 0.000 0.237 66 V C 0.715 176.689 176.094 -0.200 0.000 1.156 66 V CA 0.663 62.883 62.300 -0.134 0.000 1.180 66 V CB 0.127 31.851 31.823 -0.165 0.000 0.932 66 V HN 0.192 nan 8.190 nan 0.000 0.483 67 N N 0.486 118.967 118.700 -0.366 0.000 2.439 67 N HA 0.245 4.984 4.740 -0.002 0.000 0.249 67 N C -1.604 173.658 175.510 -0.413 0.000 1.003 67 N CA -0.067 52.828 53.050 -0.259 0.000 0.942 67 N CB 0.997 39.374 38.487 -0.184 0.000 1.115 67 N HN 0.339 nan 8.380 nan 0.000 0.505 68 W N 2.235 123.507 121.300 -0.047 0.000 2.587 68 W HA 0.393 5.053 4.660 -0.001 0.000 0.324 68 W C 0.632 177.190 176.519 0.064 0.000 1.040 68 W CA -1.005 56.329 57.345 -0.019 0.000 1.222 68 W CB 1.387 30.783 29.460 -0.107 0.000 1.381 68 W HN 0.262 nan 8.180 nan 0.000 0.483 69 R N 2.418 123.107 120.500 0.315 0.000 2.664 69 R HA 0.513 4.852 4.340 -0.002 0.000 0.286 69 R C -0.926 175.616 176.300 0.403 0.000 0.967 69 R CA -1.017 55.266 56.100 0.306 0.000 0.933 69 R CB 1.247 31.636 30.300 0.148 0.000 1.146 69 R HN 0.531 nan 8.270 nan 0.000 0.468 70 Y N 1.691 122.140 120.300 0.248 0.000 2.712 70 Y HA -0.054 4.495 4.550 -0.002 0.000 0.333 70 Y C 0.734 176.630 175.900 -0.007 0.000 1.225 70 Y CA 1.118 59.230 58.100 0.021 0.000 1.499 70 Y CB 1.417 39.858 38.460 -0.031 0.000 1.288 70 Y HN 0.875 nan 8.280 nan 0.000 0.575 71 S N 2.060 117.304 115.700 -0.760 0.000 2.620 71 S HA 0.181 4.651 4.470 -0.002 0.000 0.234 71 S C -0.516 173.617 174.600 -0.779 0.000 1.064 71 S CA 0.799 58.680 58.200 -0.531 0.000 0.920 71 S CB -0.041 63.042 63.200 -0.195 0.000 0.826 71 S HN 0.901 nan 8.310 nan 0.000 0.557 72 D N -0.970 118.809 120.400 -1.036 0.000 2.804 72 D HA 0.269 4.908 4.640 -0.002 0.000 0.309 72 D C -1.866 174.291 176.300 -0.238 0.000 1.311 72 D CA -0.529 53.181 54.000 -0.484 0.000 0.765 72 D CB 0.725 41.497 40.800 -0.046 0.000 1.293 72 D HN 0.412 nan 8.370 nan 0.000 0.434 73 R N 0.408 120.930 120.500 0.036 0.000 2.670 73 R HA 0.871 5.210 4.340 -0.002 0.000 0.289 73 R C 0.190 176.479 176.300 -0.018 0.000 0.965 73 R CA -0.574 55.551 56.100 0.042 0.000 0.899 73 R CB 1.760 32.118 30.300 0.098 0.000 1.173 73 R HN 0.289 nan 8.270 nan 0.000 0.456 74 A N 2.864 125.572 122.820 -0.187 0.000 1.933 74 A HA 0.029 4.348 4.320 -0.002 0.000 0.218 74 A C 0.075 177.342 177.584 -0.528 0.000 1.175 74 A CA 0.790 52.428 52.037 -0.666 0.000 0.628 74 A CB -0.279 18.145 19.000 -0.961 0.000 0.814 74 A HN 0.565 nan 8.150 nan 0.000 0.444 75 F N -1.895 117.919 119.950 -0.227 0.000 2.449 75 F HA 0.575 5.101 4.527 -0.001 0.000 0.342 75 F C 1.064 176.827 175.800 -0.061 0.000 1.127 75 F CA -0.199 57.715 58.000 -0.144 0.000 0.975 75 F CB 1.844 40.722 39.000 -0.204 0.000 1.146 75 F HN 0.097 nan 8.300 nan 0.000 0.444 76 A N 1.734 124.627 122.820 0.121 0.000 1.935 76 A HA 0.124 4.443 4.320 -0.002 0.000 0.214 76 A C 0.934 178.575 177.584 0.094 0.000 1.178 76 A CA 1.200 53.296 52.037 0.098 0.000 0.640 76 A CB -0.335 18.715 19.000 0.082 0.000 0.825 76 A HN 0.619 nan 8.150 nan 0.000 0.447 77 T N -1.018 113.608 114.554 0.119 0.000 2.908 77 T HA 0.525 4.874 4.350 -0.002 0.000 0.290 77 T C -0.360 174.422 174.700 0.136 0.000 1.034 77 T CA -0.540 61.618 62.100 0.097 0.000 1.010 77 T CB 1.587 70.499 68.868 0.073 0.000 1.068 77 T HN 0.499 nan 8.240 nan 0.000 0.481 78 E N 1.457 121.695 120.200 0.062 0.000 2.409 78 E HA 0.333 4.682 4.350 -0.002 0.000 0.257 78 E C -2.442 174.051 176.600 -0.180 0.000 1.150 78 E CA -1.794 54.582 56.400 -0.040 0.000 0.942 78 E CB -0.598 29.166 29.700 0.107 0.000 0.979 78 E HN 0.317 nan 8.360 nan 0.000 0.447 79 P HA -0.053 nan 4.420 nan 0.000 0.265 79 P C 0.653 177.648 177.300 -0.507 0.000 1.193 79 P CA 0.139 62.851 63.100 -0.647 0.000 0.765 79 P CB 0.713 31.612 31.700 -1.335 0.000 0.823 80 T N -0.863 113.585 114.554 -0.176 0.000 2.881 80 T HA -0.157 4.192 4.350 -0.002 0.000 0.270 80 T C 1.224 175.891 174.700 -0.055 0.000 1.068 80 T CA 0.883 62.955 62.100 -0.047 0.000 1.131 80 T CB -0.721 68.205 68.868 0.097 0.000 0.871 80 T HN 0.618 nan 8.240 nan 0.000 0.479 81 W N 1.083 122.342 121.300 -0.068 0.000 3.197 81 W HA 0.643 5.302 4.660 -0.002 0.000 0.274 81 W C 1.914 178.331 176.519 -0.171 0.000 1.297 81 W CA -0.177 57.113 57.345 -0.091 0.000 1.662 81 W CB -0.780 28.640 29.460 -0.067 0.000 1.106 81 W HN 0.348 nan 8.180 nan 0.000 0.663 82 A N 2.541 124.902 122.820 -0.765 0.000 1.865 82 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 82 A C 2.130 179.417 177.584 -0.494 0.000 1.191 82 A CA 2.083 53.512 52.037 -1.013 0.000 0.623 82 A CB -0.828 17.178 19.000 -1.656 0.000 0.826 82 A HN 0.256 nan 8.150 nan 0.000 0.444 83 K N -1.060 119.181 120.400 -0.265 0.000 2.283 83 K HA -0.083 4.236 4.320 -0.002 0.000 0.202 83 K C 2.302 178.885 176.600 -0.027 0.000 1.048 83 K CA 0.717 56.963 56.287 -0.068 0.000 0.948 83 K CB -0.123 32.381 32.500 0.007 0.000 0.742 83 K HN 0.360 nan 8.250 nan 0.000 0.458 84 R N 0.920 121.414 120.500 -0.010 0.000 2.066 84 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 84 R C 2.029 178.344 176.300 0.025 0.000 1.131 84 R CA 1.257 57.374 56.100 0.029 0.000 0.955 84 R CB -0.229 30.113 30.300 0.070 0.000 0.851 84 R HN 0.002 nan 8.270 nan 0.000 0.432 85 V N -0.318 119.621 119.914 0.042 0.000 2.358 85 V HA -0.096 4.023 4.120 -0.002 0.000 0.246 85 V C 1.213 177.292 176.094 -0.026 0.000 1.047 85 V CA 1.596 63.911 62.300 0.025 0.000 1.035 85 V CB -0.141 31.743 31.823 0.103 0.000 0.658 85 V HN 0.230 nan 8.190 nan 0.000 0.452 86 S N -0.609 115.058 115.700 -0.056 0.000 2.664 86 S HA 0.400 4.869 4.470 -0.002 0.000 0.262 86 S C -1.885 172.732 174.600 0.028 0.000 1.229 86 S CA -1.205 56.979 58.200 -0.026 0.000 1.151 86 S CB 1.506 64.674 63.200 -0.054 0.000 1.054 86 S HN 0.107 nan 8.310 nan 0.000 0.483 87 P HA -0.110 nan 4.420 nan 0.000 0.218 87 P C 1.324 178.669 177.300 0.073 0.000 1.148 87 P CA 1.028 64.157 63.100 0.048 0.000 0.822 87 P CB 0.052 31.773 31.700 0.035 0.000 0.784 88 S N -2.198 113.551 115.700 0.081 0.000 2.603 88 S HA -0.003 4.466 4.470 -0.002 0.000 0.220 88 S C 0.506 175.165 174.600 0.097 0.000 0.967 88 S CA -0.549 57.702 58.200 0.084 0.000 0.920 88 S CB -1.417 61.836 63.200 0.088 0.000 0.773 88 S HN -0.050 nan 8.310 nan 0.000 0.529 89 F N 4.522 124.446 119.950 -0.043 0.000 2.623 89 F HA 0.138 4.663 4.527 -0.002 0.000 0.383 89 F C 0.528 176.305 175.800 -0.038 0.000 1.077 89 F CA -0.195 57.761 58.000 -0.074 0.000 1.268 89 F CB 0.557 39.475 39.000 -0.137 0.000 1.053 89 F HN 0.310 nan 8.300 nan 0.000 0.571 90 D N 2.578 122.516 120.400 -0.769 0.000 2.599 90 D HA 0.275 4.914 4.640 -0.002 0.000 0.249 90 D C 1.226 177.149 176.300 -0.628 0.000 1.313 90 D CA 0.329 54.032 54.000 -0.495 0.000 0.815 90 D CB 0.161 40.852 40.800 -0.181 0.000 1.077 90 D HN 0.825 nan 8.370 nan 0.000 0.492 91 G N 0.183 108.184 108.800 -1.332 0.000 2.258 91 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.233 91 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.233 91 G C 0.033 174.697 174.900 -0.394 0.000 1.006 91 G CA -0.150 44.521 45.100 -0.716 0.000 0.620 91 G HN 0.592 nan 8.290 nan 0.000 0.511 92 H N 0.851 119.693 119.070 -0.381 0.000 3.017 92 H HA 0.558 5.113 4.556 -0.001 0.000 0.276 92 H C 0.657 176.089 175.328 0.174 0.000 1.062 92 H CA -0.010 56.035 56.048 -0.005 0.000 1.486 92 H CB 0.199 30.030 29.762 0.116 0.000 1.507 92 H HN 0.275 nan 8.280 nan 0.000 0.508 93 L N 4.789 126.225 121.223 0.355 0.000 2.322 93 L HA 0.282 4.621 4.340 -0.002 0.000 0.279 93 L C -0.721 176.500 176.870 0.585 0.000 1.036 93 L CA -0.822 54.232 54.840 0.356 0.000 0.807 93 L CB 1.030 43.195 42.059 0.177 0.000 1.226 93 L HN 0.557 nan 8.230 nan 0.000 0.433 94 W N 1.076 122.528 121.300 0.255 0.000 2.627 94 W HA 0.582 5.241 4.660 -0.003 0.000 0.339 94 W C 0.312 176.986 176.519 0.257 0.000 1.058 94 W CA -1.544 55.944 57.345 0.238 0.000 1.223 94 W CB 1.148 30.720 29.460 0.187 0.000 1.389 94 W HN 0.671 nan 8.180 nan 0.000 0.541 95 A N 2.545 125.629 122.820 0.440 0.000 2.475 95 A HA -0.141 4.178 4.320 -0.002 0.000 0.295 95 A C -2.171 175.645 177.584 0.387 0.000 1.457 95 A CA -0.168 52.072 52.037 0.340 0.000 0.734 95 A CB -2.051 17.233 19.000 0.472 0.000 1.118 95 A HN 0.250 nan 8.150 nan 0.000 0.400 96 P HA 0.446 nan 4.420 nan 0.000 0.272 96 P C -0.330 177.184 177.300 0.357 0.000 1.230 96 P CA 0.258 63.572 63.100 0.357 0.000 0.788 96 P CB 0.817 32.713 31.700 0.326 0.000 0.949 97 D N 0.409 121.021 120.400 0.353 0.000 2.780 97 D HA 0.514 5.153 4.640 -0.002 0.000 0.242 97 D C -1.455 175.051 176.300 0.344 0.000 1.135 97 D CA -0.549 53.672 54.000 0.367 0.000 0.859 97 D CB 1.055 42.047 40.800 0.320 0.000 1.530 97 D HN 0.091 nan 8.370 nan 0.000 0.493 98 I N 3.798 124.558 120.570 0.316 0.000 2.433 98 I HA 0.541 4.710 4.170 -0.002 0.000 0.292 98 I C -2.050 174.373 176.117 0.509 0.000 1.001 98 I CA -0.647 60.804 61.300 0.252 0.000 1.119 98 I CB 1.108 39.024 38.000 -0.139 0.000 1.289 98 I HN 0.344 nan 8.210 nan 0.000 0.438 99 Y N 6.206 126.736 120.300 0.383 0.000 2.396 99 Y HA 0.502 5.051 4.550 -0.002 0.000 0.332 99 Y C -1.143 174.947 175.900 0.317 0.000 1.034 99 Y CA -0.616 57.686 58.100 0.338 0.000 1.057 99 Y CB 1.653 40.286 38.460 0.287 0.000 1.220 99 Y HN 0.566 nan 8.280 nan 0.000 0.440 100 Q N 4.799 124.452 119.800 -0.244 0.000 2.274 100 Q HA 0.321 4.660 4.340 -0.002 0.000 0.256 100 Q C -1.477 174.277 176.000 -0.410 0.000 0.927 100 Q CA -0.521 55.096 55.803 -0.310 0.000 0.939 100 Q CB 1.565 30.113 28.738 -0.317 0.000 1.201 100 Q HN 0.721 nan 8.270 nan 0.000 0.426 101 H N 2.567 121.501 119.070 -0.226 0.000 3.179 101 H HA 0.124 4.679 4.556 -0.002 0.000 0.331 101 H C -1.027 174.317 175.328 0.025 0.000 1.013 101 H CA -0.527 55.444 56.048 -0.127 0.000 1.430 101 H CB 0.559 30.258 29.762 -0.106 0.000 1.895 101 H HN 0.452 nan 8.280 nan 0.000 0.468 102 K N 3.994 124.158 120.400 -0.393 0.000 3.077 102 K HA -0.197 4.122 4.320 -0.002 0.000 0.264 102 K C 0.953 177.471 176.600 -0.138 0.000 1.008 102 K CA 1.210 57.314 56.287 -0.304 0.000 0.740 102 K CB -2.037 30.224 32.500 -0.399 0.000 1.273 102 K HN 1.361 nan 8.250 nan 0.000 0.477 103 G N -1.023 107.693 108.800 -0.140 0.000 2.176 103 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.253 103 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.253 103 G C 0.060 174.875 174.900 -0.140 0.000 0.979 103 G CA 0.424 45.446 45.100 -0.130 0.000 0.641 103 G HN 0.278 nan 8.290 nan 0.000 0.530 104 L N -0.538 120.620 121.223 -0.109 0.000 2.341 104 L HA 0.745 5.084 4.340 -0.002 0.000 0.267 104 L C -0.184 176.591 176.870 -0.159 0.000 1.009 104 L CA -1.335 53.440 54.840 -0.108 0.000 0.819 104 L CB 1.568 43.566 42.059 -0.101 0.000 1.323 104 L HN -0.014 nan 8.230 nan 0.000 0.425 105 F N 1.073 121.016 119.950 -0.012 0.000 2.411 105 F HA 0.348 4.874 4.527 -0.002 0.000 0.355 105 F C -0.448 175.425 175.800 0.122 0.000 1.117 105 F CA -0.212 57.853 58.000 0.107 0.000 1.139 105 F CB 0.498 39.516 39.000 0.029 0.000 1.120 105 F HN 0.165 nan 8.300 nan 0.000 0.493 106 Y N 4.206 124.703 120.300 0.327 0.000 2.342 106 Y HA 0.476 5.025 4.550 -0.002 0.000 0.338 106 Y C -0.509 175.517 175.900 0.210 0.000 0.965 106 Y CA -1.018 57.216 58.100 0.223 0.000 1.159 106 Y CB 1.453 40.049 38.460 0.227 0.000 1.157 106 Y HN 0.382 nan 8.280 nan 0.000 0.486 107 L N 5.673 127.032 121.223 0.225 0.000 2.301 107 L HA 0.498 4.837 4.340 -0.002 0.000 0.278 107 L C -1.558 175.371 176.870 0.099 0.000 1.022 107 L CA -0.837 54.084 54.840 0.136 0.000 0.854 107 L CB -0.235 41.785 42.059 -0.066 0.000 1.226 107 L HN 0.413 nan 8.230 nan 0.000 0.429 108 Y N 4.969 125.419 120.300 0.250 0.000 2.304 108 Y HA 0.482 5.031 4.550 -0.002 0.000 0.327 108 Y C -0.202 175.852 175.900 0.256 0.000 1.209 108 Y CA 0.264 58.474 58.100 0.183 0.000 1.299 108 Y CB 0.798 39.322 38.460 0.107 0.000 1.249 108 Y HN 0.605 nan 8.280 nan 0.000 0.519 109 Y N -2.328 118.155 120.300 0.305 0.000 2.597 109 Y HA 0.784 5.333 4.550 -0.002 0.000 0.340 109 Y C -1.210 174.829 175.900 0.233 0.000 1.097 109 Y CA -1.682 56.571 58.100 0.255 0.000 1.037 109 Y CB 1.069 39.650 38.460 0.202 0.000 1.305 109 Y HN 0.373 nan 8.280 nan 0.000 0.463 110 S N 1.468 117.366 115.700 0.330 0.000 2.454 110 S HA 0.664 5.133 4.470 -0.002 0.000 0.306 110 S C -0.986 173.644 174.600 0.049 0.000 1.100 110 S CA -0.832 57.475 58.200 0.180 0.000 1.087 110 S CB 1.622 64.969 63.200 0.245 0.000 1.019 110 S HN 0.578 nan 8.310 nan 0.000 0.480 111 V N 2.615 122.493 119.914 -0.060 0.000 2.427 111 V HA 0.811 4.930 4.120 -0.002 0.000 0.286 111 V C 0.285 176.144 176.094 -0.391 0.000 1.034 111 V CA -0.003 62.123 62.300 -0.290 0.000 0.893 111 V CB 1.460 33.053 31.823 -0.384 0.000 0.982 111 V HN 0.949 nan 8.190 nan 0.000 0.452 112 S N 2.747 118.066 115.700 -0.635 0.000 2.724 112 S HA 0.909 5.378 4.470 -0.002 0.000 0.278 112 S C -1.497 172.771 174.600 -0.553 0.000 1.190 112 S CA 0.163 57.956 58.200 -0.680 0.000 0.860 112 S CB 1.832 64.400 63.200 -1.052 0.000 1.206 112 S HN 1.311 nan 8.310 nan 0.000 0.507 113 A N 0.867 123.480 122.820 -0.345 0.000 2.486 113 A HA 0.761 5.080 4.320 -0.002 0.000 0.300 113 A C -1.445 176.225 177.584 0.143 0.000 1.048 113 A CA -0.559 51.431 52.037 -0.077 0.000 0.696 113 A CB 0.471 19.488 19.000 0.028 0.000 1.278 113 A HN 0.573 nan 8.150 nan 0.000 0.405 114 F N 1.529 121.676 119.950 0.330 0.000 2.572 114 F HA 0.385 4.911 4.527 -0.001 0.000 0.370 114 F C 1.732 177.661 175.800 0.214 0.000 1.103 114 F CA 2.067 60.266 58.000 0.331 0.000 1.286 114 F CB 0.655 39.769 39.000 0.189 0.000 1.105 114 F HN 1.229 nan 8.300 nan 0.000 0.583 115 G N 1.964 111.007 108.800 0.405 0.000 2.189 115 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.267 115 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.267 115 G C 0.120 175.243 174.900 0.372 0.000 0.975 115 G CA 0.125 45.389 45.100 0.275 0.000 0.644 115 G HN 0.577 nan 8.290 nan 0.000 0.537 116 K N -0.281 120.359 120.400 0.400 0.000 2.395 116 K HA 0.472 4.791 4.320 -0.002 0.000 0.247 116 K C 0.142 176.818 176.600 0.128 0.000 0.973 116 K CA -0.515 55.976 56.287 0.340 0.000 0.828 116 K CB 1.028 33.629 32.500 0.169 0.000 1.272 116 K HN 0.122 nan 8.250 nan 0.000 0.439 117 N N -0.196 118.396 118.700 -0.180 0.000 2.380 117 N HA -0.036 4.703 4.740 -0.002 0.000 0.255 117 N C -0.576 174.766 175.510 -0.280 0.000 1.158 117 N CA -0.337 52.394 53.050 -0.532 0.000 0.878 117 N CB 0.044 37.761 38.487 -1.284 0.000 1.138 117 N HN 0.506 nan 8.380 nan 0.000 0.509 118 T N -1.282 113.187 114.554 -0.141 0.000 3.455 118 T HA 0.438 4.787 4.350 -0.002 0.000 0.286 118 T C -0.277 174.355 174.700 -0.114 0.000 1.157 118 T CA -0.423 61.614 62.100 -0.105 0.000 1.090 118 T CB -0.473 68.363 68.868 -0.054 0.000 1.112 118 T HN 0.076 nan 8.240 nan 0.000 0.779 119 S N 1.156 116.787 115.700 -0.115 0.000 2.564 119 S HA 0.892 5.361 4.470 -0.002 0.000 0.274 119 S C -0.839 173.739 174.600 -0.036 0.000 1.124 119 S CA -0.980 57.164 58.200 -0.094 0.000 0.869 119 S CB 1.987 65.139 63.200 -0.080 0.000 1.105 119 S HN 1.111 nan 8.310 nan 0.000 0.472 120 A N 1.420 124.242 122.820 0.003 0.000 2.574 120 A HA 0.791 5.110 4.320 -0.002 0.000 0.297 120 A C -1.553 176.040 177.584 0.015 0.000 1.062 120 A CA -0.623 51.411 52.037 -0.005 0.000 0.686 120 A CB 0.811 19.786 19.000 -0.041 0.000 1.285 120 A HN 0.719 nan 8.150 nan 0.000 0.403 121 I N 1.871 122.394 120.570 -0.079 0.000 2.336 121 I HA 0.538 4.707 4.170 -0.002 0.000 0.292 121 I C 0.923 176.918 176.117 -0.204 0.000 0.991 121 I CA -0.001 61.238 61.300 -0.101 0.000 1.227 121 I CB 1.823 39.776 38.000 -0.079 0.000 1.366 121 I HN 0.774 nan 8.210 nan 0.000 0.466 122 G N 4.653 113.188 108.800 -0.442 0.000 2.667 122 G HA2 0.687 4.646 3.960 -0.002 0.000 0.310 122 G HA3 0.687 4.646 3.960 -0.002 0.000 0.310 122 G C -1.532 173.079 174.900 -0.481 0.000 1.259 122 G CA -0.539 44.278 45.100 -0.473 0.000 1.019 122 G HN 0.394 nan 8.290 nan 0.000 0.496 123 V N -0.878 118.977 119.914 -0.097 0.000 2.808 123 V HA 0.782 4.901 4.120 -0.002 0.000 0.308 123 V C -0.739 175.491 176.094 0.226 0.000 1.099 123 V CA -0.383 61.875 62.300 -0.071 0.000 0.920 123 V CB 2.182 33.734 31.823 -0.452 0.000 1.014 123 V HN 1.007 nan 8.190 nan 0.000 0.425 124 T N 4.968 119.680 114.554 0.263 0.000 2.876 124 T HA 0.736 5.085 4.350 -0.002 0.000 0.289 124 T C -1.032 173.802 174.700 0.224 0.000 1.014 124 T CA 0.033 62.267 62.100 0.223 0.000 0.986 124 T CB 1.423 70.359 68.868 0.114 0.000 1.021 124 T HN 1.512 nan 8.240 nan 0.000 0.458 125 V N 3.117 123.113 119.914 0.137 0.000 2.864 125 V HA 0.846 4.965 4.120 -0.002 0.000 0.314 125 V C -0.920 175.099 176.094 -0.125 0.000 1.073 125 V CA -0.861 61.428 62.300 -0.018 0.000 0.956 125 V CB 2.132 33.721 31.823 -0.390 0.000 1.023 125 V HN 0.864 nan 8.190 nan 0.000 0.435 126 N N 1.851 120.344 118.700 -0.345 0.000 2.242 126 N HA 0.465 5.204 4.740 -0.002 0.000 0.292 126 N C 0.132 175.467 175.510 -0.291 0.000 1.125 126 N CA -0.647 52.007 53.050 -0.660 0.000 0.783 126 N CB 2.761 40.266 38.487 -1.637 0.000 1.558 126 N HN 0.784 nan 8.380 nan 0.000 0.472 127 K N -0.261 119.987 120.400 -0.252 0.000 2.288 127 K HA 0.037 4.356 4.320 -0.002 0.000 0.201 127 K C 0.469 177.103 176.600 0.056 0.000 1.048 127 K CA 0.777 57.019 56.287 -0.074 0.000 0.956 127 K CB 0.183 32.629 32.500 -0.090 0.000 0.746 127 K HN 0.538 nan 8.250 nan 0.000 0.461 128 T N -1.752 112.724 114.554 -0.129 0.000 2.769 128 T HA 0.340 4.689 4.350 -0.002 0.000 0.306 128 T C -0.496 173.893 174.700 -0.519 0.000 1.400 128 T CA -0.798 61.191 62.100 -0.186 0.000 1.007 128 T CB 0.933 69.766 68.868 -0.060 0.000 1.392 128 T HN -0.056 nan 8.240 nan 0.000 0.500 129 L N 1.435 122.250 121.223 -0.680 0.000 2.616 129 L HA 0.385 4.724 4.340 -0.002 0.000 0.229 129 L C 0.898 177.571 176.870 -0.328 0.000 1.110 129 L CA -0.172 54.274 54.840 -0.657 0.000 0.884 129 L CB 0.030 41.219 42.059 -1.451 0.000 1.115 129 L HN 0.495 nan 8.230 nan 0.000 0.481 130 N N 1.776 120.364 118.700 -0.186 0.000 2.405 130 N HA 0.078 4.817 4.740 -0.002 0.000 0.260 130 N C -1.824 173.434 175.510 -0.421 0.000 1.152 130 N CA -1.753 51.212 53.050 -0.143 0.000 0.948 130 N CB 1.344 39.797 38.487 -0.057 0.000 1.111 130 N HN -0.125 nan 8.380 nan 0.000 0.485 131 P HA -0.028 nan 4.420 nan 0.000 0.222 131 P C 0.493 177.490 177.300 -0.506 0.000 1.147 131 P CA 0.779 63.165 63.100 -1.190 0.000 0.790 131 P CB 0.219 31.455 31.700 -0.774 0.000 0.780 132 A N -0.866 121.784 122.820 -0.283 0.000 2.167 132 A HA 0.042 4.361 4.320 -0.002 0.000 0.214 132 A C 1.424 178.952 177.584 -0.094 0.000 1.151 132 A CA 0.347 52.297 52.037 -0.146 0.000 0.735 132 A CB -0.885 18.054 19.000 -0.103 0.000 0.802 132 A HN 0.228 nan 8.150 nan 0.000 0.467 133 S N 0.529 116.175 115.700 -0.089 0.000 2.548 133 S HA 0.306 4.775 4.470 -0.002 0.000 0.277 133 S C -1.022 173.577 174.600 -0.001 0.000 1.315 133 S CA -1.181 57.000 58.200 -0.032 0.000 1.050 133 S CB 0.786 63.977 63.200 -0.015 0.000 0.918 133 S HN 0.238 nan 8.310 nan 0.000 0.497 134 P HA -0.064 nan 4.420 nan 0.000 0.221 134 P C 0.224 177.523 177.300 -0.001 0.000 1.145 134 P CA 1.008 64.108 63.100 -0.001 0.000 0.795 134 P CB 0.051 31.745 31.700 -0.009 0.000 0.775 135 D N -2.065 118.332 120.400 -0.005 0.000 2.340 135 D HA -0.023 4.616 4.640 -0.002 0.000 0.220 135 D C 0.233 176.500 176.300 -0.055 0.000 1.039 135 D CA -0.062 53.919 54.000 -0.032 0.000 0.866 135 D CB -0.449 40.329 40.800 -0.037 0.000 0.913 135 D HN 0.253 nan 8.370 nan 0.000 0.523 136 Y N 2.350 122.553 120.300 -0.162 0.000 2.436 136 Y HA 0.194 4.743 4.550 -0.002 0.000 0.343 136 Y C 0.183 175.944 175.900 -0.232 0.000 1.008 136 Y CA -0.386 57.568 58.100 -0.242 0.000 1.241 136 Y CB 0.233 38.566 38.460 -0.211 0.000 1.153 136 Y HN -0.187 nan 8.280 nan 0.000 0.521 137 R N 5.352 125.456 120.500 -0.660 0.000 2.725 137 R HA 0.190 4.529 4.340 -0.002 0.000 0.276 137 R C -2.393 173.554 176.300 -0.589 0.000 1.189 137 R CA -0.672 55.127 56.100 -0.501 0.000 1.083 137 R CB -0.060 30.122 30.300 -0.196 0.000 1.262 137 R HN 0.639 nan 8.270 nan 0.000 0.415 138 W N 3.726 124.759 121.300 -0.446 0.000 2.304 138 W HA 0.268 4.927 4.660 -0.001 0.000 0.313 138 W C 0.105 176.447 176.519 -0.295 0.000 1.323 138 W CA -0.141 56.971 57.345 -0.389 0.000 1.223 138 W CB 1.098 30.282 29.460 -0.459 0.000 1.237 138 W HN 0.281 nan 8.180 nan 0.000 0.535 139 E N 2.921 123.129 120.200 0.014 0.000 2.145 139 E HA 0.048 4.397 4.350 -0.002 0.000 0.262 139 E C -1.125 175.506 176.600 0.052 0.000 0.883 139 E CA -0.817 55.582 56.400 -0.001 0.000 0.748 139 E CB 1.568 31.250 29.700 -0.029 0.000 1.140 139 E HN 0.324 nan 8.360 nan 0.000 0.417 140 D N 2.512 122.962 120.400 0.084 0.000 2.383 140 D HA 0.009 4.648 4.640 -0.002 0.000 0.252 140 D C 0.418 176.843 176.300 0.208 0.000 1.166 140 D CA 0.059 54.201 54.000 0.236 0.000 0.879 140 D CB 0.721 41.772 40.800 0.419 0.000 1.164 140 D HN -0.014 nan 8.370 nan 0.000 0.462 141 K N 2.482 123.003 120.400 0.201 0.000 2.374 141 K HA 0.309 4.628 4.320 -0.002 0.000 0.196 141 K C 1.073 177.735 176.600 0.103 0.000 1.023 141 K CA 0.205 56.567 56.287 0.125 0.000 1.103 141 K CB 0.030 32.581 32.500 0.085 0.000 0.848 141 K HN 0.713 nan 8.250 nan 0.000 0.528 142 G N 1.621 110.535 108.800 0.191 0.000 2.632 142 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.224 142 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.224 142 G C -0.415 174.307 174.900 -0.296 0.000 1.341 142 G CA -0.666 44.405 45.100 -0.048 0.000 0.880 142 G HN 0.157 nan 8.290 nan 0.000 0.566 143 I N 1.453 121.626 120.570 -0.662 0.000 2.452 143 I HA 0.161 4.330 4.170 -0.002 0.000 0.287 143 I C 1.817 177.745 176.117 -0.315 0.000 1.079 143 I CA -0.431 60.458 61.300 -0.684 0.000 1.387 143 I CB 1.161 38.659 38.000 -0.836 0.000 1.404 143 I HN 0.396 nan 8.210 nan 0.000 0.522 144 V N 7.284 127.074 119.914 -0.205 0.000 2.273 144 V HA -0.006 4.113 4.120 -0.002 0.000 0.242 144 V C 0.472 176.500 176.094 -0.109 0.000 1.035 144 V CA 1.217 63.475 62.300 -0.069 0.000 1.013 144 V CB -0.112 31.749 31.823 0.064 0.000 0.652 144 V HN 0.650 nan 8.190 nan 0.000 0.452 145 I N -0.625 119.853 120.570 -0.154 0.000 2.752 145 I HA 0.518 4.687 4.170 -0.002 0.000 0.295 145 I C -0.969 175.078 176.117 -0.117 0.000 1.219 145 I CA -0.546 60.654 61.300 -0.167 0.000 1.030 145 I CB 2.232 40.043 38.000 -0.315 0.000 1.259 145 I HN 0.254 nan 8.210 nan 0.000 0.423 146 E N 4.479 124.666 120.200 -0.023 0.000 2.256 146 E HA 0.647 4.996 4.350 -0.002 0.000 0.268 146 E C -1.460 175.169 176.600 0.048 0.000 0.877 146 E CA -0.677 55.711 56.400 -0.021 0.000 0.757 146 E CB 1.535 31.176 29.700 -0.098 0.000 1.183 146 E HN 0.652 nan 8.360 nan 0.000 0.418 147 S N 1.880 117.570 115.700 -0.017 0.000 2.554 147 S HA 0.540 5.009 4.470 -0.002 0.000 0.278 147 S C -0.369 174.050 174.600 -0.301 0.000 1.242 147 S CA -0.753 57.265 58.200 -0.302 0.000 1.051 147 S CB 1.618 64.626 63.200 -0.319 0.000 0.986 147 S HN 0.262 nan 8.310 nan 0.000 0.502 148 V N 3.992 123.674 119.914 -0.387 0.000 2.407 148 V HA 0.408 4.527 4.120 -0.002 0.000 0.291 148 V C -2.474 173.461 176.094 -0.265 0.000 1.018 148 V CA -2.173 59.971 62.300 -0.262 0.000 0.842 148 V CB 1.368 33.070 31.823 -0.203 0.000 0.996 148 V HN 0.761 nan 8.190 nan 0.000 0.426 149 P HA 0.047 nan 4.420 nan 0.000 0.262 149 P C 0.395 177.642 177.300 -0.088 0.000 1.182 149 P CA 0.638 63.669 63.100 -0.115 0.000 0.761 149 P CB 0.314 31.988 31.700 -0.043 0.000 0.795 150 Q N 0.235 119.999 119.800 -0.059 0.000 2.301 150 Q HA -0.274 4.065 4.340 -0.002 0.000 0.163 150 Q C 1.395 177.346 176.000 -0.082 0.000 0.576 150 Q CA 1.762 57.541 55.803 -0.040 0.000 1.368 150 Q CB -1.508 27.217 28.738 -0.021 0.000 1.325 150 Q HN 0.578 nan 8.270 nan 0.000 0.946 151 R N 0.622 121.036 120.500 -0.144 0.000 2.074 151 R HA 0.009 4.348 4.340 -0.002 0.000 0.218 151 R C -0.280 175.866 176.300 -0.258 0.000 1.137 151 R CA 0.965 56.959 56.100 -0.176 0.000 0.998 151 R CB 0.457 30.642 30.300 -0.192 0.000 0.895 151 R HN 0.076 nan 8.270 nan 0.000 0.442 152 D N 1.237 121.371 120.400 -0.444 0.000 2.217 152 D HA 0.127 4.766 4.640 -0.002 0.000 0.243 152 D C -0.835 175.106 176.300 -0.598 0.000 1.054 152 D CA -0.390 53.145 54.000 -0.776 0.000 0.838 152 D CB 2.187 42.008 40.800 -1.631 0.000 1.162 152 D HN 0.033 nan 8.370 nan 0.000 0.472 153 L N 4.502 125.521 121.223 -0.340 0.000 2.796 153 L HA 0.226 4.565 4.340 -0.002 0.000 0.235 153 L C -0.881 176.119 176.870 0.216 0.000 1.344 153 L CA -0.303 54.559 54.840 0.036 0.000 1.245 153 L CB -0.813 41.346 42.059 0.166 0.000 1.556 153 L HN 0.351 nan 8.230 nan 0.000 0.423 154 W N -0.874 120.465 121.300 0.064 0.000 2.989 154 W HA 0.384 5.043 4.660 -0.001 0.000 0.344 154 W C -1.261 175.203 176.519 -0.092 0.000 1.233 154 W CA -1.003 56.410 57.345 0.114 0.000 1.187 154 W CB 1.003 30.568 29.460 0.175 0.000 1.443 154 W HN -0.037 nan 8.180 nan 0.000 0.573 155 N N 0.724 119.672 118.700 0.414 0.000 2.442 155 N HA 0.489 5.228 4.740 -0.002 0.000 0.274 155 N C -0.785 175.071 175.510 0.577 0.000 1.002 155 N CA -0.309 52.840 53.050 0.164 0.000 0.910 155 N CB 1.895 40.397 38.487 0.025 0.000 1.244 155 N HN 0.606 nan 8.380 nan 0.000 0.492 156 A N 4.886 127.974 122.820 0.446 0.000 3.026 156 A HA 0.373 4.692 4.320 -0.002 0.000 0.272 156 A C 0.291 178.000 177.584 0.208 0.000 1.782 156 A CA -0.298 51.922 52.037 0.305 0.000 1.451 156 A CB -1.376 17.712 19.000 0.147 0.000 1.081 156 A HN 0.687 nan 8.150 nan 0.000 0.611 157 I N -4.031 116.771 120.570 0.387 0.000 3.174 157 I HA 0.802 4.971 4.170 -0.002 0.000 0.313 157 I C 0.295 176.694 176.117 0.471 0.000 1.155 157 I CA -0.862 60.668 61.300 0.384 0.000 0.977 157 I CB 2.000 40.278 38.000 0.464 0.000 1.248 157 I HN 0.948 nan 8.210 nan 0.000 0.453 158 A N 1.720 124.818 122.820 0.464 0.000 2.546 158 A HA -0.055 4.264 4.320 -0.002 0.000 0.295 158 A C -2.548 175.259 177.584 0.372 0.000 1.455 158 A CA -0.065 52.262 52.037 0.483 0.000 0.730 158 A CB -2.428 16.889 19.000 0.528 0.000 1.111 158 A HN 0.658 nan 8.150 nan 0.000 0.411 159 P HA 0.485 nan 4.420 nan 0.000 0.271 159 P C -0.097 177.260 177.300 0.095 0.000 1.218 159 P CA 0.754 63.934 63.100 0.135 0.000 0.780 159 P CB 1.299 33.019 31.700 0.033 0.000 0.901 160 A N 3.425 126.204 122.820 -0.067 0.000 2.427 160 A HA 0.629 4.948 4.320 -0.002 0.000 0.298 160 A C -0.853 176.503 177.584 -0.379 0.000 1.036 160 A CA -0.628 51.300 52.037 -0.182 0.000 0.701 160 A CB 1.034 19.891 19.000 -0.239 0.000 1.250 160 A HN 0.320 nan 8.150 nan 0.000 0.412 161 I N 2.500 122.803 120.570 -0.444 0.000 2.359 161 I HA 0.562 4.731 4.170 -0.002 0.000 0.294 161 I C -0.555 175.260 176.117 -0.504 0.000 0.987 161 I CA -0.526 60.399 61.300 -0.625 0.000 1.225 161 I CB 1.109 38.517 38.000 -0.988 0.000 1.366 161 I HN 0.638 nan 8.210 nan 0.000 0.466 162 I N 5.050 125.390 120.570 -0.383 0.000 2.619 162 I HA 0.700 4.869 4.170 -0.002 0.000 0.292 162 I C -0.595 175.525 176.117 0.005 0.000 1.100 162 I CA -0.220 60.993 61.300 -0.145 0.000 1.043 162 I CB 1.894 39.823 38.000 -0.119 0.000 1.239 162 I HN 0.655 nan 8.210 nan 0.000 0.420 163 A N 4.910 127.813 122.820 0.138 0.000 2.312 163 A HA 0.724 5.043 4.320 -0.002 0.000 0.328 163 A C -0.859 176.878 177.584 0.255 0.000 1.158 163 A CA -0.438 51.722 52.037 0.206 0.000 0.821 163 A CB 0.535 19.676 19.000 0.235 0.000 1.170 163 A HN 0.783 nan 8.150 nan 0.000 0.490 164 D N -0.259 120.302 120.400 0.268 0.000 2.564 164 D HA 0.328 4.967 4.640 -0.002 0.000 0.273 164 D C -0.445 175.927 176.300 0.120 0.000 1.192 164 D CA -0.449 53.694 54.000 0.239 0.000 1.080 164 D CB 0.281 41.215 40.800 0.223 0.000 1.160 164 D HN 0.230 nan 8.370 nan 0.000 0.607 165 D N -1.830 118.542 120.400 -0.047 0.000 2.319 165 D HA 0.034 4.673 4.640 -0.002 0.000 0.230 165 D C -0.046 176.036 176.300 -0.363 0.000 1.094 165 D CA 0.312 54.167 54.000 -0.242 0.000 0.856 165 D CB -0.051 40.524 40.800 -0.375 0.000 0.915 165 D HN 0.357 nan 8.370 nan 0.000 0.517 166 H N -1.364 117.764 119.070 0.097 0.000 2.649 166 H HA 0.299 4.854 4.556 -0.002 0.000 0.258 166 H C 1.387 176.756 175.328 0.069 0.000 1.165 166 H CA 0.248 56.342 56.048 0.076 0.000 1.006 166 H CB 0.860 30.673 29.762 0.085 0.000 1.743 166 H HN 0.111 nan 8.280 nan 0.000 0.609 167 G N 1.555 110.440 108.800 0.143 0.000 2.168 167 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.263 167 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.263 167 G C 0.192 175.139 174.900 0.079 0.000 0.977 167 G CA 0.215 45.378 45.100 0.105 0.000 0.659 167 G HN 0.431 nan 8.290 nan 0.000 0.533 168 Q N -0.758 119.100 119.800 0.097 0.000 2.226 168 Q HA 0.703 5.042 4.340 -0.002 0.000 0.256 168 Q C -0.296 175.660 176.000 -0.074 0.000 0.962 168 Q CA -0.855 54.919 55.803 -0.048 0.000 0.887 168 Q CB 2.716 31.414 28.738 -0.067 0.000 1.282 168 Q HN 0.222 nan 8.270 nan 0.000 0.449 169 V N 0.755 120.467 119.914 -0.336 0.000 2.735 169 V HA 0.524 4.643 4.120 -0.002 0.000 0.310 169 V C -1.296 174.430 176.094 -0.613 0.000 1.061 169 V CA -0.926 61.190 62.300 -0.307 0.000 0.913 169 V CB 1.190 32.813 31.823 -0.332 0.000 1.005 169 V HN 0.694 nan 8.190 nan 0.000 0.428 170 W N 2.913 123.979 121.300 -0.390 0.000 2.864 170 W HA 0.785 5.444 4.660 -0.002 0.000 0.343 170 W C -0.214 175.921 176.519 -0.640 0.000 1.109 170 W CA -0.688 56.367 57.345 -0.484 0.000 1.192 170 W CB 1.898 31.130 29.460 -0.380 0.000 1.426 170 W HN 0.448 nan 8.180 nan 0.000 0.529 171 M N 3.054 122.269 119.600 -0.641 0.000 2.243 171 M HA 0.478 4.957 4.480 -0.002 0.000 0.324 171 M C -0.302 175.696 176.300 -0.503 0.000 1.031 171 M CA -0.369 54.503 55.300 -0.714 0.000 0.949 171 M CB 1.106 33.087 32.600 -1.033 0.000 1.615 171 M HN 0.464 nan 8.290 nan 0.000 0.430 172 S N 4.734 120.258 115.700 -0.293 0.000 2.585 172 S HA 0.848 5.317 4.470 -0.002 0.000 0.277 172 S C -0.677 173.956 174.600 0.055 0.000 1.241 172 S CA -0.576 57.530 58.200 -0.157 0.000 1.041 172 S CB 1.071 64.151 63.200 -0.199 0.000 0.987 172 S HN 0.707 nan 8.310 nan 0.000 0.512 173 F N -1.583 118.318 119.950 -0.081 0.000 2.779 173 F HA 0.934 5.460 4.527 -0.002 0.000 0.316 173 F C -0.262 175.600 175.800 0.102 0.000 1.164 173 F CA -0.131 57.887 58.000 0.031 0.000 0.924 173 F CB 1.027 40.068 39.000 0.069 0.000 1.348 173 F HN 1.192 nan 8.300 nan 0.000 0.467 174 G N 0.172 109.113 108.800 0.235 0.000 2.339 174 G HA2 0.529 4.488 3.960 -0.002 0.000 0.381 174 G HA3 0.529 4.488 3.960 -0.002 0.000 0.381 174 G C -1.726 173.385 174.900 0.351 0.000 1.400 174 G CA -0.325 44.902 45.100 0.211 0.000 1.002 174 G HN 1.752 nan 8.290 nan 0.000 0.633 175 S N -0.086 115.888 115.700 0.456 0.000 2.584 175 S HA 0.670 5.139 4.470 -0.002 0.000 0.282 175 S C -0.051 175.037 174.600 0.813 0.000 1.138 175 S CA 0.391 58.951 58.200 0.601 0.000 0.987 175 S CB -0.210 63.386 63.200 0.661 0.000 1.137 175 S HN 2.035 nan 8.310 nan 0.000 0.457 176 F N 2.429 122.610 119.950 0.385 0.000 2.182 176 F HA -0.278 4.249 4.527 -0.001 0.000 0.318 176 F C 1.381 177.472 175.800 0.485 0.000 0.129 176 F CA 1.708 59.905 58.000 0.329 0.000 0.911 176 F CB -1.119 38.025 39.000 0.241 0.000 4.131 176 F HN 0.861 nan 8.300 nan 0.000 0.140 177 W N -1.622 119.884 121.300 0.343 0.000 1.806 177 W HA -0.298 4.361 4.660 -0.001 0.000 0.271 177 W C 1.613 178.230 176.519 0.163 0.000 1.063 177 W CA 1.386 58.864 57.345 0.220 0.000 1.018 177 W CB -1.701 27.891 29.460 0.220 0.000 0.880 177 W HN 0.993 nan 8.180 nan 0.000 0.554 178 G N 1.544 110.610 108.800 0.443 0.000 3.262 178 G HA2 0.437 4.396 3.960 -0.002 0.000 0.228 178 G HA3 0.437 4.396 3.960 -0.002 0.000 0.228 178 G C 0.553 175.590 174.900 0.228 0.000 1.197 178 G CA 1.185 46.453 45.100 0.280 0.000 0.819 178 G HN 1.435 nan 8.290 nan 0.000 0.531 179 G N -0.331 108.614 108.800 0.241 0.000 2.466 179 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.218 179 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.218 179 G C -0.418 174.529 174.900 0.078 0.000 1.237 179 G CA -0.482 44.703 45.100 0.142 0.000 0.954 179 G HN 0.578 nan 8.290 nan 0.000 0.580 180 L N 0.777 121.997 121.223 -0.005 0.000 2.317 180 L HA 0.669 5.008 4.340 -0.002 0.000 0.281 180 L C 0.132 176.882 176.870 -0.200 0.000 1.024 180 L CA -0.992 53.770 54.840 -0.130 0.000 0.810 180 L CB 1.713 43.721 42.059 -0.085 0.000 1.240 180 L HN 0.434 nan 8.230 nan 0.000 0.427 181 K N 2.981 123.127 120.400 -0.422 0.000 2.340 181 K HA 0.703 5.022 4.320 -0.002 0.000 0.244 181 K C -1.365 175.073 176.600 -0.270 0.000 0.973 181 K CA -0.926 55.165 56.287 -0.327 0.000 0.828 181 K CB 3.091 35.326 32.500 -0.442 0.000 1.226 181 K HN 0.303 nan 8.250 nan 0.000 0.437 182 L N 2.457 123.612 121.223 -0.112 0.000 2.409 182 L HA 0.559 4.898 4.340 -0.002 0.000 0.272 182 L C -1.450 175.377 176.870 -0.072 0.000 0.980 182 L CA -0.566 54.205 54.840 -0.114 0.000 0.826 182 L CB 1.045 43.047 42.059 -0.096 0.000 1.268 182 L HN 0.604 nan 8.230 nan 0.000 0.407 183 F N 2.017 121.778 119.950 -0.315 0.000 2.603 183 F HA 0.650 5.176 4.527 -0.002 0.000 0.317 183 F C -0.710 174.956 175.800 -0.224 0.000 1.066 183 F CA -1.186 56.517 58.000 -0.496 0.000 0.941 183 F CB 1.227 39.325 39.000 -1.504 0.000 1.291 183 F HN 0.446 nan 8.300 nan 0.000 0.472 184 K N 2.960 123.217 120.400 -0.238 0.000 2.276 184 K HA 0.487 4.806 4.320 -0.002 0.000 0.283 184 K C -0.996 175.360 176.600 -0.407 0.000 1.044 184 K CA -0.446 55.359 56.287 -0.804 0.000 0.944 184 K CB 0.694 32.603 32.500 -0.984 0.000 1.012 184 K HN 0.826 nan 8.250 nan 0.000 0.472 185 L N 3.835 124.750 121.223 -0.513 0.000 2.418 185 L HA 0.147 4.486 4.340 -0.002 0.000 0.265 185 L C 0.787 177.526 176.870 -0.217 0.000 1.143 185 L CA -0.857 53.813 54.840 -0.284 0.000 0.809 185 L CB 0.591 42.444 42.059 -0.342 0.000 1.124 185 L HN 0.843 nan 8.230 nan 0.000 0.456 186 N N 0.134 118.772 118.700 -0.103 0.000 2.294 186 N HA -0.019 4.720 4.740 -0.002 0.000 0.248 186 N C 0.209 175.678 175.510 -0.068 0.000 1.300 186 N CA -0.371 52.636 53.050 -0.071 0.000 0.925 186 N CB 0.329 38.803 38.487 -0.021 0.000 1.188 186 N HN 0.445 nan 8.380 nan 0.000 0.512 187 D N -0.581 119.802 120.400 -0.029 0.000 2.144 187 D HA -0.126 4.513 4.640 -0.002 0.000 0.199 187 D C 0.622 176.953 176.300 0.051 0.000 0.984 187 D CA 1.232 55.236 54.000 0.006 0.000 0.834 187 D CB -0.238 40.578 40.800 0.025 0.000 0.955 187 D HN 0.560 nan 8.370 nan 0.000 0.465 188 D N 0.088 120.526 120.400 0.063 0.000 2.312 188 D HA -0.025 4.614 4.640 -0.002 0.000 0.211 188 D C 1.244 177.630 176.300 0.143 0.000 0.964 188 D CA 0.098 54.177 54.000 0.132 0.000 0.877 188 D CB 0.256 41.127 40.800 0.118 0.000 0.924 188 D HN 0.225 nan 8.370 nan 0.000 0.515 189 L N 0.025 121.256 121.223 0.013 0.000 4.291 189 L HA -0.245 4.094 4.340 -0.002 0.000 0.413 189 L C 1.217 178.180 176.870 0.154 0.000 1.162 189 L CA 0.877 55.698 54.840 -0.032 0.000 0.961 189 L CB -2.610 39.278 42.059 -0.285 0.000 2.095 189 L HN 0.177 nan 8.230 nan 0.000 0.838 190 T N -4.532 110.104 114.554 0.136 0.000 3.001 190 T HA 0.360 4.709 4.350 -0.002 0.000 0.251 190 T C 0.758 175.513 174.700 0.091 0.000 1.040 190 T CA 0.053 62.235 62.100 0.136 0.000 0.985 190 T CB 0.643 69.572 68.868 0.103 0.000 1.011 190 T HN 0.394 nan 8.240 nan 0.000 0.509 191 R N 0.460 121.007 120.500 0.077 0.000 2.716 191 R HA 0.508 4.847 4.340 -0.002 0.000 0.271 191 R C -3.281 173.071 176.300 0.086 0.000 1.028 191 R CA -2.058 54.074 56.100 0.054 0.000 0.883 191 R CB 1.442 31.747 30.300 0.008 0.000 1.250 191 R HN -0.038 nan 8.270 nan 0.000 0.465 192 P HA 0.037 nan 4.420 nan 0.000 0.265 192 P C -0.928 176.389 177.300 0.028 0.000 1.193 192 P CA 0.095 63.244 63.100 0.082 0.000 0.765 192 P CB 0.677 32.330 31.700 -0.079 0.000 0.823 193 A N 3.607 126.426 122.820 -0.002 0.000 2.531 193 A HA 0.104 4.423 4.320 -0.002 0.000 0.236 193 A C 0.343 177.924 177.584 -0.005 0.000 1.062 193 A CA 0.327 52.341 52.037 -0.039 0.000 0.760 193 A CB -0.161 18.772 19.000 -0.111 0.000 0.995 193 A HN 0.448 nan 8.150 nan 0.000 0.501 194 E N 2.189 122.384 120.200 -0.008 0.000 2.187 194 E HA 0.458 4.807 4.350 -0.002 0.000 0.268 194 E C -2.163 174.437 176.600 -0.000 0.000 0.896 194 E CA -1.459 54.944 56.400 0.005 0.000 0.766 194 E CB 1.088 30.790 29.700 0.002 0.000 1.142 194 E HN 0.651 nan 8.360 nan 0.000 0.408 195 P HA 0.135 nan 4.420 nan 0.000 0.272 195 P C -0.419 176.907 177.300 0.044 0.000 1.230 195 P CA -0.321 62.793 63.100 0.023 0.000 0.788 195 P CB 0.883 32.595 31.700 0.020 0.000 0.949 196 Q N 0.439 120.288 119.800 0.081 0.000 2.354 196 Q HA 0.237 4.576 4.340 -0.002 0.000 0.244 196 Q C -0.090 176.029 176.000 0.200 0.000 0.969 196 Q CA 0.068 55.972 55.803 0.167 0.000 0.885 196 Q CB 0.938 29.844 28.738 0.279 0.000 1.241 196 Q HN 0.476 nan 8.270 nan 0.000 0.461 197 E N 1.839 122.175 120.200 0.227 0.000 2.283 197 E HA 0.276 4.625 4.350 -0.002 0.000 0.258 197 E C -1.800 174.940 176.600 0.234 0.000 0.893 197 E CA -0.393 56.128 56.400 0.201 0.000 0.798 197 E CB 0.874 30.674 29.700 0.167 0.000 1.242 197 E HN 0.405 nan 8.360 nan 0.000 0.414 198 W N 2.348 123.604 121.300 -0.073 0.000 2.706 198 W HA 0.488 5.147 4.660 -0.002 0.000 0.346 198 W C -0.254 176.043 176.519 -0.371 0.000 1.071 198 W CA -0.358 56.954 57.345 -0.055 0.000 1.206 198 W CB 1.483 30.918 29.460 -0.042 0.000 1.413 198 W HN 0.417 nan 8.180 nan 0.000 0.542 199 H N 0.613 119.844 119.070 0.268 0.000 2.947 199 H HA 0.274 4.829 4.556 -0.002 0.000 0.354 199 H C -0.865 174.518 175.328 0.091 0.000 1.085 199 H CA -0.828 55.297 56.048 0.128 0.000 1.253 199 H CB 1.955 31.726 29.762 0.014 0.000 1.757 199 H HN 0.143 nan 8.280 nan 0.000 0.523 200 S N 2.867 118.679 115.700 0.186 0.000 2.548 200 S HA 0.149 4.618 4.470 -0.002 0.000 0.277 200 S C 1.823 176.478 174.600 0.091 0.000 1.315 200 S CA -0.501 57.764 58.200 0.108 0.000 1.050 200 S CB 0.424 63.681 63.200 0.096 0.000 0.918 200 S HN 0.644 nan 8.310 nan 0.000 0.497 201 I N -0.983 119.607 120.570 0.034 0.000 4.312 201 I HA 0.653 4.822 4.170 -0.002 0.000 0.324 201 I C 0.389 176.514 176.117 0.014 0.000 1.298 201 I CA -0.364 60.955 61.300 0.031 0.000 1.231 201 I CB 0.278 38.231 38.000 -0.077 0.000 1.152 201 I HN 0.518 nan 8.210 nan 0.000 0.421 202 A N 1.289 124.111 122.820 0.003 0.000 2.540 202 A HA 0.777 5.096 4.320 -0.002 0.000 0.297 202 A C -1.187 176.429 177.584 0.052 0.000 1.056 202 A CA -0.588 51.470 52.037 0.036 0.000 0.700 202 A CB 1.503 20.513 19.000 0.017 0.000 1.280 202 A HN 0.199 nan 8.150 nan 0.000 0.398 203 K N 1.165 121.605 120.400 0.067 0.000 2.512 203 K HA 0.802 5.121 4.320 -0.002 0.000 0.263 203 K C -1.386 175.218 176.600 0.007 0.000 0.966 203 K CA -0.609 55.705 56.287 0.045 0.000 0.851 203 K CB 2.551 35.081 32.500 0.048 0.000 1.395 203 K HN 0.585 nan 8.250 nan 0.000 0.440 204 L N 0.629 121.820 121.223 -0.054 0.000 2.283 204 L HA 0.423 4.762 4.340 -0.002 0.000 0.259 204 L C -0.270 176.545 176.870 -0.092 0.000 1.027 204 L CA -1.129 53.633 54.840 -0.131 0.000 0.828 204 L CB 1.779 43.664 42.059 -0.290 0.000 1.380 204 L HN 0.584 nan 8.230 nan 0.000 0.425 205 E N 1.819 121.955 120.200 -0.106 0.000 2.414 205 E HA 0.200 4.549 4.350 -0.002 0.000 0.263 205 E C -0.785 175.781 176.600 -0.056 0.000 1.000 205 E CA 0.510 56.870 56.400 -0.066 0.000 0.914 205 E CB 0.523 30.182 29.700 -0.068 0.000 0.948 205 E HN 0.402 nan 8.360 nan 0.000 0.444 206 R N 2.899 123.383 120.500 -0.026 0.000 2.579 206 R HA 0.252 4.591 4.340 -0.002 0.000 0.260 206 R C -1.510 174.791 176.300 0.000 0.000 1.103 206 R CA -0.503 55.587 56.100 -0.016 0.000 0.942 206 R CB 1.397 31.695 30.300 -0.003 0.000 1.251 206 R HN 0.588 nan 8.270 nan 0.000 0.450 207 S N 1.873 117.571 115.700 -0.003 0.000 2.554 207 S HA 0.164 4.633 4.470 -0.002 0.000 0.278 207 S C 1.372 175.980 174.600 0.013 0.000 1.242 207 S CA -0.364 57.839 58.200 0.004 0.000 1.051 207 S CB 1.380 64.579 63.200 -0.002 0.000 0.986 207 S HN 0.508 nan 8.310 nan 0.000 0.502 208 V N 4.670 124.596 119.914 0.021 0.000 3.141 208 V HA 0.026 4.145 4.120 -0.002 0.000 0.265 208 V C 1.662 177.768 176.094 0.021 0.000 1.126 208 V CA 1.230 63.548 62.300 0.029 0.000 1.141 208 V CB -1.102 30.740 31.823 0.032 0.000 0.743 208 V HN 0.850 nan 8.190 nan 0.000 0.492 209 L N -0.457 120.774 121.223 0.012 0.000 2.376 209 L HA 0.112 4.451 4.340 -0.002 0.000 0.219 209 L C 1.688 178.562 176.870 0.006 0.000 1.133 209 L CA 0.748 55.593 54.840 0.008 0.000 0.816 209 L CB -0.312 41.750 42.059 0.004 0.000 0.933 209 L HN 0.413 nan 8.230 nan 0.000 0.449 210 M N 1.235 120.837 119.600 0.003 0.000 2.252 210 M HA -0.036 4.443 4.480 -0.002 0.000 0.333 210 M C 0.106 176.410 176.300 0.007 0.000 1.111 210 M CA 0.080 55.377 55.300 -0.005 0.000 1.140 210 M CB 0.613 33.200 32.600 -0.022 0.000 1.538 210 M HN -0.018 nan 8.290 nan 0.000 0.448 211 D N 2.506 122.910 120.400 0.007 0.000 2.458 211 D HA -0.032 4.607 4.640 -0.002 0.000 0.243 211 D C 0.171 176.502 176.300 0.052 0.000 1.146 211 D CA 0.195 54.211 54.000 0.025 0.000 0.877 211 D CB 0.807 41.622 40.800 0.024 0.000 1.176 211 D HN 0.555 nan 8.370 nan 0.000 0.461 212 D N 1.388 121.837 120.400 0.082 0.000 2.219 212 D HA -0.089 4.550 4.640 -0.002 0.000 0.205 212 D C 1.457 177.937 176.300 0.300 0.000 0.970 212 D CA 0.806 54.899 54.000 0.154 0.000 0.851 212 D CB 0.122 40.984 40.800 0.103 0.000 0.943 212 D HN 0.245 nan 8.370 nan 0.000 0.488 213 S N 0.105 115.941 115.700 0.228 0.000 2.607 213 S HA 0.016 4.485 4.470 -0.002 0.000 0.224 213 S C 0.618 175.438 174.600 0.367 0.000 0.969 213 S CA 0.154 58.541 58.200 0.310 0.000 0.927 213 S CB 0.142 63.442 63.200 0.167 0.000 0.772 213 S HN 0.196 nan 8.310 nan 0.000 0.533 214 Q N 0.196 120.078 119.800 0.136 0.000 2.241 214 Q HA 0.526 4.865 4.340 -0.002 0.000 0.254 214 Q C 1.029 176.596 176.000 -0.720 0.000 0.917 214 Q CA -0.242 55.488 55.803 -0.122 0.000 0.919 214 Q CB 1.368 30.041 28.738 -0.108 0.000 1.237 214 Q HN 0.191 nan 8.270 nan 0.000 0.434 215 A N 2.482 124.723 122.820 -0.963 0.000 1.908 215 A HA 0.069 4.388 4.320 -0.002 0.000 0.218 215 A C 1.061 178.201 177.584 -0.740 0.000 1.181 215 A CA 1.869 52.975 52.037 -1.552 0.000 0.627 215 A CB -0.833 17.684 19.000 -0.806 0.000 0.818 215 A HN 1.072 nan 8.150 nan 0.000 0.445 216 G N -2.494 106.095 108.800 -0.352 0.000 2.632 216 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.224 216 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.224 216 G C 0.346 175.281 174.900 0.058 0.000 1.341 216 G CA 0.155 45.172 45.100 -0.138 0.000 0.880 216 G HN 0.888 nan 8.290 nan 0.000 0.566 217 S N 0.367 116.076 115.700 0.015 0.000 2.730 217 S HA 0.550 5.019 4.470 -0.002 0.000 0.244 217 S C 0.877 175.400 174.600 -0.127 0.000 1.022 217 S CA 0.947 59.152 58.200 0.009 0.000 1.014 217 S CB 0.781 63.972 63.200 -0.015 0.000 0.963 217 S HN 1.768 nan 8.310 nan 0.000 0.540 218 A N 2.089 124.801 122.820 -0.180 0.000 2.797 218 A HA 0.258 4.577 4.320 -0.002 0.000 0.296 218 A C 0.307 177.473 177.584 -0.697 0.000 1.580 218 A CA -0.205 51.646 52.037 -0.310 0.000 1.277 218 A CB -0.286 18.609 19.000 -0.176 0.000 1.101 218 A HN 0.452 nan 8.150 nan 0.000 0.562 219 Q N 1.666 121.037 119.800 -0.716 0.000 3.026 219 Q HA 0.404 4.743 4.340 -0.002 0.000 0.258 219 Q C -0.604 175.065 176.000 -0.552 0.000 1.388 219 Q CA 0.379 55.614 55.803 -0.947 0.000 1.000 219 Q CB 0.090 28.625 28.738 -0.339 0.000 1.634 219 Q HN 0.790 nan 8.270 nan 0.000 0.571 220 I N 1.149 121.419 120.570 -0.500 0.000 2.569 220 I HA 0.361 4.530 4.170 -0.002 0.000 0.290 220 I C -1.105 175.054 176.117 0.069 0.000 1.088 220 I CA -0.387 60.873 61.300 -0.066 0.000 1.047 220 I CB 1.458 39.451 38.000 -0.011 0.000 1.237 220 I HN 0.461 nan 8.210 nan 0.000 0.421 221 E N 5.990 126.300 120.200 0.183 0.000 2.447 221 E HA 0.658 5.007 4.350 -0.002 0.000 0.279 221 E C -0.650 176.012 176.600 0.102 0.000 1.053 221 E CA -0.750 55.794 56.400 0.240 0.000 0.840 221 E CB 1.554 31.520 29.700 0.443 0.000 1.409 221 E HN 1.155 nan 8.360 nan 0.000 0.461 222 A N 0.193 123.055 122.820 0.069 0.000 2.546 222 A HA -0.079 4.240 4.320 -0.002 0.000 0.295 222 A C -2.289 175.242 177.584 -0.088 0.000 1.455 222 A CA 0.363 52.290 52.037 -0.183 0.000 0.730 222 A CB -1.948 16.592 19.000 -0.766 0.000 1.111 222 A HN 0.486 nan 8.150 nan 0.000 0.411 223 P HA 0.541 nan 4.420 nan 0.000 0.271 223 P C -0.473 176.891 177.300 0.108 0.000 1.216 223 P CA 0.293 63.398 63.100 0.008 0.000 0.776 223 P CB 0.560 32.224 31.700 -0.060 0.000 0.881 224 F N 2.800 122.746 119.950 -0.006 0.000 2.588 224 F HA 0.500 5.026 4.527 -0.002 0.000 0.314 224 F C -1.137 174.746 175.800 0.139 0.000 1.134 224 F CA -0.863 57.160 58.000 0.039 0.000 0.961 224 F CB 1.309 40.309 39.000 0.000 0.000 1.239 224 F HN 0.113 nan 8.300 nan 0.000 0.448 225 I N 6.649 127.064 120.570 -0.260 0.000 2.433 225 I HA 0.459 4.628 4.170 -0.002 0.000 0.292 225 I C -1.477 174.700 176.117 0.099 0.000 1.001 225 I CA -1.073 60.232 61.300 0.008 0.000 1.119 225 I CB 1.946 39.886 38.000 -0.099 0.000 1.289 225 I HN 0.427 nan 8.210 nan 0.000 0.438 226 L N 6.613 128.080 121.223 0.408 0.000 2.356 226 L HA 0.527 4.866 4.340 -0.002 0.000 0.277 226 L C -0.374 176.693 176.870 0.328 0.000 0.996 226 L CA -0.391 54.685 54.840 0.393 0.000 0.822 226 L CB 1.427 43.804 42.059 0.532 0.000 1.256 226 L HN 0.477 nan 8.230 nan 0.000 0.413 227 R N 3.720 124.310 120.500 0.150 0.000 2.340 227 R HA 0.390 4.729 4.340 -0.002 0.000 0.300 227 R C -1.067 175.198 176.300 -0.058 0.000 1.069 227 R CA -0.402 55.643 56.100 -0.091 0.000 0.984 227 R CB 0.818 30.933 30.300 -0.308 0.000 1.003 227 R HN 0.628 nan 8.270 nan 0.000 0.459 228 K N 2.466 122.812 120.400 -0.091 0.000 2.615 228 K HA 0.367 4.686 4.320 -0.002 0.000 0.249 228 K C 0.002 176.453 176.600 -0.248 0.000 0.977 228 K CA 0.352 56.462 56.287 -0.295 0.000 0.833 228 K CB 1.166 33.193 32.500 -0.788 0.000 1.208 228 K HN 0.722 nan 8.250 nan 0.000 0.443 229 G N 3.462 112.104 108.800 -0.263 0.000 2.611 229 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.301 229 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.301 229 G C 0.155 174.933 174.900 -0.203 0.000 1.233 229 G CA 0.521 45.500 45.100 -0.201 0.000 0.993 229 G HN 0.667 nan 8.290 nan 0.000 0.553 230 D N 0.363 120.647 120.400 -0.192 0.000 2.349 230 D HA 0.258 4.897 4.640 -0.002 0.000 0.224 230 D C 0.275 176.243 176.300 -0.555 0.000 1.029 230 D CA 0.761 54.552 54.000 -0.348 0.000 0.879 230 D CB 0.070 40.642 40.800 -0.380 0.000 0.906 230 D HN 0.325 nan 8.370 nan 0.000 0.528 231 Y N -0.707 119.430 120.300 -0.270 0.000 2.485 231 Y HA 0.344 4.893 4.550 -0.002 0.000 0.345 231 Y C -0.342 175.352 175.900 -0.343 0.000 0.998 231 Y CA -1.127 56.775 58.100 -0.330 0.000 1.059 231 Y CB 1.128 39.289 38.460 -0.499 0.000 1.234 231 Y HN -0.216 nan 8.280 nan 0.000 0.461 232 Y N 1.361 121.615 120.300 -0.075 0.000 2.320 232 Y HA 0.356 4.905 4.550 -0.002 0.000 0.334 232 Y C -1.004 174.877 175.900 -0.031 0.000 1.055 232 Y CA -0.741 57.378 58.100 0.032 0.000 1.143 232 Y CB 0.638 39.115 38.460 0.030 0.000 1.193 232 Y HN 0.421 nan 8.280 nan 0.000 0.477 233 Y N 3.673 124.105 120.300 0.220 0.000 2.335 233 Y HA 0.354 4.903 4.550 -0.002 0.000 0.339 233 Y C -0.511 175.328 175.900 -0.102 0.000 0.987 233 Y CA -1.003 57.109 58.100 0.021 0.000 1.140 233 Y CB 1.117 39.515 38.460 -0.104 0.000 1.173 233 Y HN 0.417 nan 8.280 nan 0.000 0.486 234 L N 5.573 126.712 121.223 -0.140 0.000 2.255 234 L HA 0.522 4.861 4.340 -0.002 0.000 0.289 234 L C -1.440 175.234 176.870 -0.327 0.000 1.046 234 L CA -0.477 54.157 54.840 -0.343 0.000 0.816 234 L CB -0.533 41.042 42.059 -0.806 0.000 1.197 234 L HN 0.322 nan 8.230 nan 0.000 0.427 235 F N 4.428 124.370 119.950 -0.013 0.000 2.385 235 F HA 0.756 5.282 4.527 -0.002 0.000 0.336 235 F C 0.657 176.391 175.800 -0.111 0.000 1.100 235 F CA -0.068 57.901 58.000 -0.051 0.000 1.116 235 F CB 1.440 40.425 39.000 -0.025 0.000 1.166 235 F HN 0.655 nan 8.300 nan 0.000 0.511 236 A N 1.171 123.976 122.820 -0.025 0.000 2.515 236 A HA 0.708 5.027 4.320 -0.002 0.000 0.298 236 A C -1.088 176.383 177.584 -0.188 0.000 1.059 236 A CA -0.763 51.221 52.037 -0.089 0.000 0.698 236 A CB 1.215 20.171 19.000 -0.072 0.000 1.289 236 A HN 0.552 nan 8.150 nan 0.000 0.404 237 S N 1.231 116.832 115.700 -0.164 0.000 2.452 237 S HA 0.486 4.955 4.470 -0.002 0.000 0.284 237 S C -1.062 173.540 174.600 0.003 0.000 1.171 237 S CA -0.116 57.913 58.200 -0.285 0.000 1.064 237 S CB 0.038 62.940 63.200 -0.497 0.000 0.967 237 S HN 0.492 nan 8.310 nan 0.000 0.484 238 W N 1.777 122.824 121.300 -0.421 0.000 2.512 238 W HA 0.675 5.335 4.660 -0.001 0.000 0.335 238 W C 0.791 177.215 176.519 -0.158 0.000 1.088 238 W CA -0.289 56.851 57.345 -0.343 0.000 1.236 238 W CB 0.617 29.767 29.460 -0.517 0.000 1.307 238 W HN 1.045 nan 8.180 nan 0.000 0.567 239 G N 1.021 109.949 108.800 0.215 0.000 2.587 239 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.212 239 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.212 239 G C -2.147 173.004 174.900 0.419 0.000 1.327 239 G CA -1.125 44.158 45.100 0.304 0.000 0.898 239 G HN 0.404 nan 8.290 nan 0.000 0.551 240 L N 0.971 122.416 121.223 0.369 0.000 2.305 240 L HA 0.623 4.962 4.340 -0.002 0.000 0.284 240 L C 1.431 178.356 176.870 0.092 0.000 1.013 240 L CA -0.578 54.416 54.840 0.257 0.000 0.819 240 L CB 0.431 42.590 42.059 0.166 0.000 1.227 240 L HN 1.276 nan 8.230 nan 0.000 0.417 241 C N 0.702 119.880 119.300 -0.203 0.000 2.396 241 C HA 0.570 5.029 4.460 -0.002 0.000 0.359 241 C C 1.500 176.372 174.990 -0.196 0.000 1.307 241 C CA -0.579 58.204 59.018 -0.393 0.000 2.392 241 C CB 0.624 27.919 27.740 -0.741 0.000 2.245 241 C HN 1.023 nan 8.230 nan 0.000 0.615 242 C N -0.672 118.460 119.300 -0.281 0.000 4.417 242 C HA -0.092 4.367 4.460 -0.002 0.000 0.284 242 C C 1.053 175.848 174.990 -0.326 0.000 1.379 242 C CA 0.899 59.743 59.018 -0.290 0.000 1.918 242 C CB -3.329 24.324 27.740 -0.144 0.000 1.280 242 C HN 1.015 nan 8.230 nan 0.000 0.783 243 R N 0.392 120.673 120.500 -0.365 0.000 2.509 243 R HA 0.216 4.555 4.340 -0.002 0.000 0.300 243 R C 1.316 177.394 176.300 -0.371 0.000 0.985 243 R CA -0.105 55.826 56.100 -0.282 0.000 1.092 243 R CB 0.046 30.239 30.300 -0.179 0.000 1.237 243 R HN 0.697 nan 8.270 nan 0.000 0.546 244 K N -1.738 118.356 120.400 -0.510 0.000 1.699 244 K HA -0.257 4.062 4.320 -0.002 0.000 0.127 244 K C 1.320 177.314 176.600 -1.011 0.000 1.157 244 K CA 1.744 57.530 56.287 -0.835 0.000 0.341 244 K CB -1.714 30.351 32.500 -0.724 0.000 0.645 244 K HN 0.346 nan 8.250 nan 0.000 0.848 245 G N 1.585 109.728 108.800 -1.095 0.000 2.498 245 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.219 245 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.219 245 G C 0.752 175.530 174.900 -0.204 0.000 1.119 245 G CA 1.451 46.232 45.100 -0.533 0.000 0.766 245 G HN 0.477 nan 8.290 nan 0.000 0.552 246 D N 0.115 120.391 120.400 -0.206 0.000 2.363 246 D HA 0.135 4.774 4.640 -0.002 0.000 0.214 246 D C 0.731 177.007 176.300 -0.039 0.000 1.093 246 D CA 0.012 53.958 54.000 -0.090 0.000 0.837 246 D CB 0.470 41.218 40.800 -0.086 0.000 0.948 246 D HN 0.055 nan 8.370 nan 0.000 0.507 247 S N 0.236 115.904 115.700 -0.054 0.000 2.549 247 S HA 0.133 4.602 4.470 -0.002 0.000 0.283 247 S C 1.406 176.105 174.600 0.164 0.000 1.320 247 S CA 0.090 58.315 58.200 0.042 0.000 1.058 247 S CB 1.006 64.223 63.200 0.029 0.000 0.882 247 S HN 0.331 nan 8.310 nan 0.000 0.498 248 T N -0.603 114.092 114.554 0.236 0.000 3.132 248 T HA 0.187 4.536 4.350 -0.002 0.000 0.274 248 T C 0.052 175.048 174.700 0.494 0.000 1.011 248 T CA -0.386 61.894 62.100 0.300 0.000 0.899 248 T CB -0.285 68.733 68.868 0.249 0.000 1.089 248 T HN 0.455 nan 8.240 nan 0.000 0.543 249 Y N 5.265 125.760 120.300 0.325 0.000 2.717 249 Y HA 0.278 4.827 4.550 -0.001 0.000 0.330 249 Y C 0.837 176.945 175.900 0.348 0.000 1.217 249 Y CA -0.375 57.915 58.100 0.317 0.000 1.506 249 Y CB 0.027 38.694 38.460 0.345 0.000 1.268 249 Y HN 0.529 nan 8.280 nan 0.000 0.561 250 H N 3.659 122.762 119.070 0.054 0.000 2.918 250 H HA 0.523 5.078 4.556 -0.002 0.000 0.303 250 H C -1.889 173.332 175.328 -0.178 0.000 1.380 250 H CA -1.234 54.787 56.048 -0.045 0.000 1.134 250 H CB 0.792 30.576 29.762 0.037 0.000 1.842 250 H HN 0.552 nan 8.280 nan 0.000 0.533 251 L N 1.729 122.879 121.223 -0.121 0.000 2.329 251 L HA 0.576 4.915 4.340 -0.002 0.000 0.279 251 L C 0.275 177.000 176.870 -0.242 0.000 1.014 251 L CA -1.213 53.488 54.840 -0.230 0.000 0.814 251 L CB 1.844 43.816 42.059 -0.146 0.000 1.257 251 L HN 0.560 nan 8.230 nan 0.000 0.424 252 V N 1.279 120.945 119.914 -0.412 0.000 3.113 252 V HA 0.823 4.942 4.120 -0.002 0.000 0.316 252 V C -0.816 175.103 176.094 -0.291 0.000 1.125 252 V CA -0.782 61.239 62.300 -0.465 0.000 1.026 252 V CB 2.335 33.557 31.823 -1.002 0.000 1.080 252 V HN 0.486 nan 8.190 nan 0.000 0.444 253 V N 0.233 119.999 119.914 -0.247 0.000 3.012 253 V HA 0.980 5.099 4.120 -0.002 0.000 0.307 253 V C 0.107 176.185 176.094 -0.027 0.000 1.166 253 V CA 0.641 62.837 62.300 -0.173 0.000 0.974 253 V CB 1.948 33.679 31.823 -0.154 0.000 1.040 253 V HN 1.637 nan 8.190 nan 0.000 0.428 254 G N 4.338 113.163 108.800 0.042 0.000 2.733 254 G HA2 0.853 4.812 3.960 -0.002 0.000 0.288 254 G HA3 0.853 4.812 3.960 -0.002 0.000 0.288 254 G C -1.344 173.654 174.900 0.163 0.000 1.373 254 G CA -0.897 44.338 45.100 0.224 0.000 0.895 254 G HN 1.048 nan 8.290 nan 0.000 0.479 255 R N -1.539 118.997 120.500 0.059 0.000 2.808 255 R HA 0.830 5.170 4.340 -0.002 0.000 0.272 255 R C -1.506 174.654 176.300 -0.234 0.000 0.995 255 R CA -0.770 55.151 56.100 -0.299 0.000 0.917 255 R CB 1.946 31.566 30.300 -1.133 0.000 1.217 255 R HN 0.674 nan 8.270 nan 0.000 0.471 256 S N -0.132 115.389 115.700 -0.299 0.000 2.541 256 S HA 0.300 4.769 4.470 -0.002 0.000 0.271 256 S C -0.020 174.494 174.600 -0.142 0.000 1.133 256 S CA -0.836 57.140 58.200 -0.373 0.000 0.876 256 S CB 1.958 64.510 63.200 -1.081 0.000 1.105 256 S HN 0.697 nan 8.310 nan 0.000 0.470 257 K N 1.217 121.504 120.400 -0.188 0.000 2.103 257 K HA 0.118 4.437 4.320 -0.002 0.000 0.204 257 K C 0.251 176.780 176.600 -0.117 0.000 1.052 257 K CA 1.049 57.167 56.287 -0.283 0.000 0.945 257 K CB -0.107 32.200 32.500 -0.321 0.000 0.722 257 K HN 0.538 nan 8.250 nan 0.000 0.443 258 Q N 0.301 119.973 119.800 -0.214 0.000 2.222 258 Q HA 0.080 4.419 4.340 -0.002 0.000 0.252 258 Q C 0.998 176.654 176.000 -0.574 0.000 0.926 258 Q CA -0.139 55.495 55.803 -0.282 0.000 0.899 258 Q CB 1.948 30.512 28.738 -0.291 0.000 1.250 258 Q HN -0.177 nan 8.270 nan 0.000 0.441 259 V N 2.766 122.124 119.914 -0.927 0.000 2.594 259 V HA -0.213 3.906 4.120 -0.002 0.000 0.253 259 V C 1.614 177.221 176.094 -0.811 0.000 1.069 259 V CA 2.664 64.236 62.300 -1.214 0.000 1.082 259 V CB -0.331 30.600 31.823 -1.488 0.000 0.680 259 V HN 0.987 nan 8.190 nan 0.000 0.469 260 T N -2.188 111.853 114.554 -0.854 0.000 3.160 260 T HA 0.451 4.800 4.350 -0.002 0.000 0.257 260 T C 0.957 175.296 174.700 -0.603 0.000 1.147 260 T CA 0.710 62.285 62.100 -0.875 0.000 1.064 260 T CB -0.210 67.936 68.868 -1.203 0.000 0.949 260 T HN 1.407 nan 8.240 nan 0.000 0.526 261 G N 1.939 110.395 108.800 -0.573 0.000 2.566 261 G HA2 0.129 4.088 3.960 -0.002 0.000 0.599 261 G HA3 0.129 4.088 3.960 -0.002 0.000 0.599 261 G C -3.112 171.561 174.900 -0.379 0.000 1.292 261 G CA -0.774 44.015 45.100 -0.518 0.000 0.922 261 G HN 0.416 nan 8.290 nan 0.000 0.514 262 P HA 0.558 nan 4.420 nan 0.000 0.288 262 P C -1.145 176.005 177.300 -0.249 0.000 1.267 262 P CA -0.426 62.571 63.100 -0.172 0.000 0.815 262 P CB 0.498 32.159 31.700 -0.066 0.000 0.989 263 Y N 1.617 121.874 120.300 -0.071 0.000 2.404 263 Y HA 0.288 4.837 4.550 -0.001 0.000 0.344 263 Y C 0.679 176.569 175.900 -0.016 0.000 0.995 263 Y CA -0.030 58.034 58.100 -0.060 0.000 1.201 263 Y CB 0.302 38.717 38.460 -0.076 0.000 1.151 263 Y HN 0.069 nan 8.280 nan 0.000 0.517 264 L N 3.915 125.199 121.223 0.102 0.000 2.331 264 L HA 0.458 4.797 4.340 -0.002 0.000 0.275 264 L C -0.066 176.920 176.870 0.195 0.000 1.022 264 L CA -1.224 53.682 54.840 0.111 0.000 0.812 264 L CB 1.348 43.452 42.059 0.076 0.000 1.257 264 L HN 0.577 nan 8.230 nan 0.000 0.435 265 D N 0.724 121.184 120.400 0.100 0.000 2.507 265 D HA 0.141 4.780 4.640 -0.002 0.000 0.280 265 D C 0.595 176.781 176.300 -0.189 0.000 1.219 265 D CA -0.440 53.534 54.000 -0.043 0.000 1.085 265 D CB 0.698 41.419 40.800 -0.130 0.000 1.134 265 D HN 0.326 nan 8.370 nan 0.000 0.583 266 K N -1.653 118.394 120.400 -0.588 0.000 2.209 266 K HA -0.068 4.251 4.320 -0.002 0.000 0.204 266 K C 1.636 178.100 176.600 -0.226 0.000 1.048 266 K CA 1.624 57.523 56.287 -0.647 0.000 0.940 266 K CB -0.265 31.747 32.500 -0.814 0.000 0.729 266 K HN 0.673 nan 8.250 nan 0.000 0.451 267 T N -3.461 111.001 114.554 -0.152 0.000 3.086 267 T HA 0.210 4.559 4.350 -0.002 0.000 0.250 267 T C 1.234 175.922 174.700 -0.021 0.000 1.074 267 T CA 0.400 62.458 62.100 -0.070 0.000 0.988 267 T CB 0.632 69.463 68.868 -0.061 0.000 0.988 267 T HN 0.310 nan 8.240 nan 0.000 0.530 268 G N 1.580 110.380 108.800 -0.000 0.000 2.175 268 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.244 268 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.244 268 G C 0.097 175.012 174.900 0.026 0.000 0.982 268 G CA -0.057 45.059 45.100 0.027 0.000 0.641 268 G HN 0.811 nan 8.290 nan 0.000 0.527 269 R N 1.135 121.646 120.500 0.018 0.000 2.347 269 R HA 0.360 4.699 4.340 -0.002 0.000 0.304 269 R C -0.436 175.892 176.300 0.048 0.000 1.072 269 R CA -0.479 55.639 56.100 0.030 0.000 0.980 269 R CB 0.346 30.663 30.300 0.028 0.000 0.986 269 R HN 0.135 nan 8.270 nan 0.000 0.448 270 D N 4.586 125.016 120.400 0.051 0.000 2.417 270 D HA -0.052 4.587 4.640 -0.002 0.000 0.250 270 D C 1.133 177.482 176.300 0.083 0.000 1.166 270 D CA 0.298 54.336 54.000 0.063 0.000 0.881 270 D CB 0.897 41.727 40.800 0.050 0.000 1.164 270 D HN 0.596 nan 8.370 nan 0.000 0.467 271 M N 2.831 122.492 119.600 0.103 0.000 2.358 271 M HA -0.165 4.314 4.480 -0.002 0.000 0.264 271 M C 1.291 177.653 176.300 0.103 0.000 1.064 271 M CA 0.692 56.060 55.300 0.114 0.000 1.093 271 M CB -0.139 32.520 32.600 0.097 0.000 1.401 271 M HN 0.291 nan 8.290 nan 0.000 0.440 272 N N 0.511 119.262 118.700 0.086 0.000 2.520 272 N HA -0.100 4.639 4.740 -0.002 0.000 0.185 272 N C 0.594 176.139 175.510 0.059 0.000 1.068 272 N CA 0.991 54.084 53.050 0.071 0.000 0.911 272 N CB 0.054 38.582 38.487 0.068 0.000 0.961 272 N HN 0.388 nan 8.380 nan 0.000 0.446 273 Q N -1.203 118.633 119.800 0.060 0.000 2.165 273 Q HA 0.391 4.730 4.340 -0.002 0.000 0.245 273 Q C 0.540 176.571 176.000 0.052 0.000 0.841 273 Q CA -0.030 55.800 55.803 0.046 0.000 1.078 273 Q CB 0.533 29.294 28.738 0.039 0.000 1.169 273 Q HN 0.251 nan 8.270 nan 0.000 0.475 274 G N -1.010 107.836 108.800 0.077 0.000 2.157 274 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.248 274 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.248 274 G C 0.492 175.529 174.900 0.227 0.000 0.979 274 G CA -0.279 44.884 45.100 0.106 0.000 0.650 274 G HN 0.594 nan 8.290 nan 0.000 0.529 275 G N -0.450 108.456 108.800 0.176 0.000 2.630 275 G HA2 0.672 4.631 3.960 -0.002 0.000 0.236 275 G HA3 0.672 4.631 3.960 -0.002 0.000 0.236 275 G C 0.599 175.611 174.900 0.186 0.000 1.248 275 G CA 0.701 45.895 45.100 0.158 0.000 0.844 275 G HN 1.867 nan 8.290 nan 0.000 0.588 276 G N -0.826 107.994 108.800 0.032 0.000 2.158 276 G HA2 0.413 4.372 3.960 -0.002 0.000 0.238 276 G HA3 0.413 4.372 3.960 -0.002 0.000 0.238 276 G C -0.682 174.029 174.900 -0.315 0.000 1.723 276 G CA -0.418 44.558 45.100 -0.205 0.000 0.911 276 G HN 0.821 nan 8.290 nan 0.000 0.741 277 S N 0.626 116.142 115.700 -0.306 0.000 2.541 277 S HA 0.594 5.063 4.470 -0.002 0.000 0.283 277 S C 0.353 174.788 174.600 -0.275 0.000 1.196 277 S CA -0.639 57.382 58.200 -0.299 0.000 1.062 277 S CB 1.578 64.535 63.200 -0.405 0.000 1.009 277 S HN 1.043 nan 8.310 nan 0.000 0.502 278 L N 3.830 124.929 121.223 -0.205 0.000 2.499 278 L HA 0.198 4.537 4.340 -0.002 0.000 0.273 278 L C 0.496 177.299 176.870 -0.112 0.000 1.195 278 L CA 0.433 55.192 54.840 -0.136 0.000 0.882 278 L CB 0.354 42.364 42.059 -0.081 0.000 1.133 278 L HN 0.747 nan 8.230 nan 0.000 0.483 279 L N 6.477 127.651 121.223 -0.082 0.000 2.435 279 L HA 0.529 4.868 4.340 -0.002 0.000 0.195 279 L C 0.140 176.979 176.870 -0.053 0.000 1.072 279 L CA 0.752 55.559 54.840 -0.054 0.000 0.833 279 L CB 0.277 42.333 42.059 -0.006 0.000 1.081 279 L HN 0.626 nan 8.230 nan 0.000 0.485 280 I N 0.016 120.561 120.570 -0.041 0.000 2.787 280 I HA 0.322 4.491 4.170 -0.002 0.000 0.294 280 I C -1.679 174.447 176.117 0.015 0.000 1.365 280 I CA -0.590 60.690 61.300 -0.033 0.000 1.029 280 I CB 1.619 39.578 38.000 -0.068 0.000 1.313 280 I HN 0.248 nan 8.210 nan 0.000 0.431 281 K N 4.853 125.265 120.400 0.021 0.000 2.439 281 K HA 0.836 5.155 4.320 -0.002 0.000 0.260 281 K C -0.443 176.203 176.600 0.077 0.000 1.032 281 K CA -0.908 55.414 56.287 0.059 0.000 0.882 281 K CB 1.784 34.263 32.500 -0.034 0.000 1.420 281 K HN 0.573 nan 8.250 nan 0.000 0.455 282 G N 0.039 108.919 108.800 0.132 0.000 2.543 282 G HA2 0.403 4.362 3.960 -0.002 0.000 0.290 282 G HA3 0.403 4.362 3.960 -0.002 0.000 0.290 282 G C -0.753 174.246 174.900 0.165 0.000 1.310 282 G CA -0.460 44.755 45.100 0.192 0.000 1.025 282 G HN 0.887 nan 8.290 nan 0.000 0.502 283 N N -2.768 116.059 118.700 0.213 0.000 3.506 283 N HA 0.244 4.983 4.740 -0.002 0.000 0.331 283 N C 0.582 176.174 175.510 0.137 0.000 1.631 283 N CA -0.837 52.308 53.050 0.158 0.000 0.786 283 N CB 0.723 39.304 38.487 0.156 0.000 2.023 283 N HN 0.278 nan 8.380 nan 0.000 0.621 284 K N -0.205 120.247 120.400 0.087 0.000 2.103 284 K HA 0.036 4.355 4.320 -0.002 0.000 0.207 284 K C 1.618 178.200 176.600 -0.031 0.000 1.048 284 K CA 1.403 57.713 56.287 0.039 0.000 0.930 284 K CB -0.109 32.404 32.500 0.021 0.000 0.716 284 K HN 0.338 nan 8.250 nan 0.000 0.444 285 R N -1.052 119.405 120.500 -0.073 0.000 2.173 285 R HA 0.041 4.380 4.340 -0.002 0.000 0.208 285 R C -0.174 175.721 176.300 -0.676 0.000 1.035 285 R CA 0.501 56.376 56.100 -0.375 0.000 1.004 285 R CB 0.318 30.393 30.300 -0.375 0.000 0.917 285 R HN 0.150 nan 8.270 nan 0.000 0.462 286 W N 0.637 121.993 121.300 0.094 0.000 2.391 286 W HA 0.344 5.003 4.660 -0.002 0.000 0.312 286 W C -1.064 175.574 176.519 0.198 0.000 1.003 286 W CA -0.624 56.804 57.345 0.139 0.000 1.375 286 W CB 1.453 30.977 29.460 0.105 0.000 1.253 286 W HN -0.330 nan 8.180 nan 0.000 0.416 287 V N 4.414 124.579 119.914 0.418 0.000 2.288 287 V HA 0.758 4.877 4.120 -0.002 0.000 0.266 287 V C 0.694 177.091 176.094 0.504 0.000 1.048 287 V CA -0.422 62.116 62.300 0.398 0.000 0.842 287 V CB 0.165 32.221 31.823 0.389 0.000 1.064 287 V HN 0.800 nan 8.190 nan 0.000 0.472 288 G N 4.713 113.797 108.800 0.474 0.000 2.879 288 G HA2 0.196 4.155 3.960 -0.002 0.000 0.686 288 G HA3 0.196 4.155 3.960 -0.002 0.000 0.686 288 G C -1.287 173.959 174.900 0.576 0.000 1.115 288 G CA -0.250 45.207 45.100 0.596 0.000 0.770 288 G HN 1.558 nan 8.290 nan 0.000 0.601 289 L N -0.337 121.131 121.223 0.407 0.000 2.710 289 L HA 1.080 5.419 4.340 -0.002 0.000 0.260 289 L C 0.606 177.427 176.870 -0.082 0.000 0.993 289 L CA 0.215 55.111 54.840 0.094 0.000 0.877 289 L CB 1.307 43.370 42.059 0.007 0.000 1.461 289 L HN 2.602 nan 8.230 nan 0.000 0.413 290 G N -0.916 107.652 108.800 -0.387 0.000 2.403 290 G HA2 0.301 4.260 3.960 -0.002 0.000 0.223 290 G HA3 0.301 4.260 3.960 -0.002 0.000 0.223 290 G C -0.625 174.006 174.900 -0.449 0.000 1.287 290 G CA 0.194 44.973 45.100 -0.536 0.000 0.982 290 G HN 1.760 nan 8.290 nan 0.000 0.471 291 H N 0.951 119.791 119.070 -0.384 0.000 2.514 291 H HA -0.162 4.393 4.556 -0.002 0.000 0.318 291 H C 0.679 175.930 175.328 -0.129 0.000 0.994 291 H CA 0.795 56.795 56.048 -0.080 0.000 1.056 291 H CB -1.123 28.759 29.762 0.201 0.000 1.621 291 H HN 0.802 nan 8.280 nan 0.000 0.360 292 N N 1.216 119.857 118.700 -0.098 0.000 2.482 292 N HA 0.423 5.162 4.740 -0.002 0.000 0.279 292 N C -0.382 174.892 175.510 -0.393 0.000 1.182 292 N CA -0.056 52.849 53.050 -0.243 0.000 0.969 292 N CB 2.063 40.312 38.487 -0.397 0.000 1.201 292 N HN 0.339 nan 8.380 nan 0.000 0.523 293 S N -0.941 114.367 115.700 -0.654 0.000 2.751 293 S HA 0.930 5.399 4.470 -0.002 0.000 0.310 293 S C -0.913 172.821 174.600 -1.444 0.000 1.128 293 S CA -0.887 56.395 58.200 -1.530 0.000 0.931 293 S CB 1.526 64.213 63.200 -0.854 0.000 1.177 293 S HN 1.085 nan 8.310 nan 0.000 0.530 294 A N 0.220 121.923 122.820 -1.860 0.000 2.577 294 A HA 0.739 5.058 4.320 -0.002 0.000 0.297 294 A C -2.185 174.786 177.584 -1.021 0.000 1.060 294 A CA -0.714 50.679 52.037 -1.073 0.000 0.697 294 A CB 0.753 19.272 19.000 -0.802 0.000 1.281 294 A HN 0.794 nan 8.150 nan 0.000 0.402 295 Y N -0.490 119.583 120.300 -0.378 0.000 2.571 295 Y HA 0.638 5.186 4.550 -0.002 0.000 0.341 295 Y C 0.235 175.843 175.900 -0.487 0.000 1.076 295 Y CA -0.635 57.156 58.100 -0.516 0.000 1.029 295 Y CB 2.571 40.328 38.460 -1.172 0.000 1.308 295 Y HN 0.525 nan 8.280 nan 0.000 0.461 296 T N 3.017 117.498 114.554 -0.121 0.000 2.756 296 T HA 0.311 4.660 4.350 -0.002 0.000 0.290 296 T C -1.405 173.389 174.700 0.158 0.000 0.985 296 T CA -0.507 61.616 62.100 0.038 0.000 0.955 296 T CB 0.083 69.010 68.868 0.098 0.000 0.930 296 T HN 0.323 nan 8.240 nan 0.000 0.451 297 W N 2.058 123.612 121.300 0.423 0.000 2.554 297 W HA 0.287 4.946 4.660 -0.002 0.000 0.324 297 W C -0.277 176.448 176.519 0.344 0.000 1.018 297 W CA -1.186 56.395 57.345 0.392 0.000 1.243 297 W CB 0.463 30.184 29.460 0.434 0.000 1.345 297 W HN 0.686 nan 8.180 nan 0.000 0.441 298 D N 1.802 122.470 120.400 0.446 0.000 2.697 298 D HA -0.157 4.482 4.640 -0.002 0.000 0.238 298 D C 1.279 177.732 176.300 0.254 0.000 1.152 298 D CA 2.091 56.273 54.000 0.303 0.000 0.666 298 D CB -1.157 39.820 40.800 0.295 0.000 1.037 298 D HN 0.894 nan 8.370 nan 0.000 0.423 299 G N -0.465 108.464 108.800 0.216 0.000 2.162 299 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.260 299 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.260 299 G C 0.228 175.212 174.900 0.140 0.000 0.976 299 G CA 0.957 46.146 45.100 0.149 0.000 0.655 299 G HN 0.538 nan 8.290 nan 0.000 0.533 300 K N 0.213 120.730 120.400 0.194 0.000 2.426 300 K HA 0.520 4.839 4.320 -0.002 0.000 0.251 300 K C -1.370 175.228 176.600 -0.003 0.000 0.941 300 K CA -1.041 55.288 56.287 0.071 0.000 0.808 300 K CB 1.728 34.252 32.500 0.041 0.000 1.265 300 K HN 0.065 nan 8.250 nan 0.000 0.432 301 D N 1.192 121.464 120.400 -0.213 0.000 2.181 301 D HA 0.360 4.999 4.640 -0.002 0.000 0.248 301 D C -0.846 175.072 176.300 -0.637 0.000 1.020 301 D CA -0.076 53.800 54.000 -0.206 0.000 0.891 301 D CB 1.113 41.956 40.800 0.071 0.000 1.187 301 D HN 0.294 nan 8.370 nan 0.000 0.443 302 Y N 0.019 120.178 120.300 -0.234 0.000 2.492 302 Y HA 0.404 4.953 4.550 -0.002 0.000 0.346 302 Y C -0.530 175.155 175.900 -0.358 0.000 0.997 302 Y CA -1.158 56.784 58.100 -0.264 0.000 1.025 302 Y CB 1.887 40.236 38.460 -0.184 0.000 1.263 302 Y HN 0.148 nan 8.280 nan 0.000 0.454 303 L N 3.260 124.355 121.223 -0.212 0.000 2.313 303 L HA 0.813 5.152 4.340 -0.002 0.000 0.283 303 L C -1.338 175.379 176.870 -0.255 0.000 1.013 303 L CA -0.651 53.982 54.840 -0.346 0.000 0.816 303 L CB 1.350 43.181 42.059 -0.380 0.000 1.236 303 L HN 0.455 nan 8.230 nan 0.000 0.419 304 V N 6.371 126.118 119.914 -0.278 0.000 2.487 304 V HA 0.686 4.805 4.120 -0.002 0.000 0.298 304 V C -0.497 175.468 176.094 -0.214 0.000 1.028 304 V CA -0.507 61.691 62.300 -0.171 0.000 0.860 304 V CB 1.418 33.258 31.823 0.027 0.000 0.991 304 V HN 0.753 nan 8.190 nan 0.000 0.427 305 L N 1.998 123.102 121.223 -0.199 0.000 2.630 305 L HA 0.739 5.078 4.340 -0.002 0.000 0.258 305 L C -0.594 176.182 176.870 -0.157 0.000 1.072 305 L CA -0.735 53.980 54.840 -0.208 0.000 0.885 305 L CB 1.900 43.788 42.059 -0.284 0.000 1.502 305 L HN 0.764 nan 8.230 nan 0.000 0.406 306 H N 0.026 119.003 119.070 -0.154 0.000 2.533 306 H HA 0.965 5.520 4.556 -0.002 0.000 0.343 306 H C -1.417 173.775 175.328 -0.227 0.000 1.160 306 H CA -0.672 55.263 56.048 -0.189 0.000 1.218 306 H CB 1.971 31.600 29.762 -0.223 0.000 1.566 306 H HN 1.059 nan 8.280 nan 0.000 0.522 307 A N 2.706 125.500 122.820 -0.044 0.000 2.455 307 A HA 0.445 4.764 4.320 -0.002 0.000 0.300 307 A C -1.914 175.855 177.584 0.310 0.000 1.040 307 A CA -0.811 51.243 52.037 0.028 0.000 0.697 307 A CB 1.079 20.030 19.000 -0.081 0.000 1.265 307 A HN 0.608 nan 8.150 nan 0.000 0.407 308 Y N 0.937 121.584 120.300 0.579 0.000 2.365 308 Y HA 0.391 4.941 4.550 -0.001 0.000 0.340 308 Y C 0.774 176.884 175.900 0.350 0.000 1.016 308 Y CA -0.000 58.382 58.100 0.471 0.000 1.196 308 Y CB 1.008 39.722 38.460 0.422 0.000 1.167 308 Y HN 0.733 nan 8.280 nan 0.000 0.509 309 E N 2.704 123.042 120.200 0.228 0.000 2.044 309 E HA 0.416 4.765 4.350 -0.002 0.000 0.282 309 E C 0.551 176.898 176.600 -0.423 0.000 1.031 309 E CA -0.149 56.019 56.400 -0.387 0.000 0.824 309 E CB 0.781 30.253 29.700 -0.379 0.000 1.076 309 E HN 0.895 nan 8.360 nan 0.000 0.395 310 A N 4.431 126.920 122.820 -0.551 0.000 1.908 310 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 310 A C 2.067 179.293 177.584 -0.596 0.000 1.181 310 A CA 1.827 53.407 52.037 -0.762 0.000 0.627 310 A CB -0.494 18.232 19.000 -0.456 0.000 0.818 310 A HN 0.707 nan 8.150 nan 0.000 0.445 311 A N -1.419 121.142 122.820 -0.431 0.000 2.248 311 A HA 0.069 4.388 4.320 -0.002 0.000 0.210 311 A C 1.062 178.511 177.584 -0.225 0.000 1.174 311 A CA 1.525 53.389 52.037 -0.288 0.000 0.750 311 A CB -0.257 18.602 19.000 -0.235 0.000 0.780 311 A HN 0.394 nan 8.150 nan 0.000 0.478 312 D N -1.057 119.196 120.400 -0.245 0.000 2.938 312 D HA 0.150 4.789 4.640 -0.002 0.000 0.369 312 D C 0.163 176.402 176.300 -0.102 0.000 1.301 312 D CA -0.341 53.581 54.000 -0.131 0.000 0.805 312 D CB -0.756 40.000 40.800 -0.074 0.000 1.161 312 D HN 0.125 nan 8.370 nan 0.000 0.474 313 N N 1.240 119.848 118.700 -0.155 0.000 2.725 313 N HA -0.312 4.427 4.740 -0.002 0.000 0.249 313 N C -0.633 174.949 175.510 0.120 0.000 1.103 313 N CA 0.997 54.032 53.050 -0.024 0.000 0.707 313 N CB -1.823 36.691 38.487 0.045 0.000 1.043 313 N HN 0.438 nan 8.380 nan 0.000 0.553 314 Y N -4.633 115.686 120.300 0.032 0.000 4.324 314 Y HA -0.309 4.240 4.550 -0.001 0.000 0.224 314 Y C 0.647 176.679 175.900 0.220 0.000 1.113 314 Y CA 0.680 58.843 58.100 0.104 0.000 1.887 314 Y CB -1.726 36.751 38.460 0.027 0.000 1.602 314 Y HN 0.365 nan 8.280 nan 0.000 0.654 315 L N 3.316 124.682 121.223 0.238 0.000 2.418 315 L HA 0.125 4.464 4.340 -0.002 0.000 0.274 315 L C 0.738 177.798 176.870 0.318 0.000 1.135 315 L CA -0.490 54.501 54.840 0.252 0.000 0.870 315 L CB 0.503 42.651 42.059 0.148 0.000 1.154 315 L HN 0.206 nan 8.230 nan 0.000 0.462 316 Q N 4.558 124.577 119.800 0.365 0.000 2.263 316 Q HA 0.083 4.422 4.340 -0.002 0.000 0.289 316 Q C -0.981 175.133 176.000 0.190 0.000 1.061 316 Q CA 0.352 56.294 55.803 0.231 0.000 0.927 316 Q CB 0.273 29.074 28.738 0.105 0.000 1.154 316 Q HN 0.405 nan 8.270 nan 0.000 0.378 317 K N 2.481 123.010 120.400 0.215 0.000 2.267 317 K HA 0.413 4.732 4.320 -0.002 0.000 0.246 317 K C -0.236 176.412 176.600 0.079 0.000 0.954 317 K CA -1.367 55.020 56.287 0.167 0.000 0.824 317 K CB 1.593 34.251 32.500 0.263 0.000 1.167 317 K HN 0.622 nan 8.250 nan 0.000 0.431 318 L N 2.020 123.268 121.223 0.042 0.000 2.455 318 L HA 0.133 4.472 4.340 -0.002 0.000 0.272 318 L C -0.645 176.249 176.870 0.040 0.000 1.174 318 L CA 0.905 55.746 54.840 0.001 0.000 0.869 318 L CB 0.159 42.179 42.059 -0.064 0.000 1.130 318 L HN 0.271 nan 8.230 nan 0.000 0.474 319 K N 6.682 127.008 120.400 -0.123 0.000 2.443 319 K HA 0.538 4.857 4.320 -0.002 0.000 0.252 319 K C -1.174 175.132 176.600 -0.490 0.000 0.933 319 K CA -0.244 55.881 56.287 -0.270 0.000 0.792 319 K CB 1.924 34.249 32.500 -0.291 0.000 1.185 319 K HN 0.591 nan 8.250 nan 0.000 0.425 320 I N 4.423 124.409 120.570 -0.974 0.000 2.389 320 I HA 0.365 4.534 4.170 -0.002 0.000 0.288 320 I C -0.741 175.124 176.117 -0.421 0.000 0.999 320 I CA -1.052 59.858 61.300 -0.650 0.000 1.129 320 I CB 1.084 38.658 38.000 -0.709 0.000 1.288 320 I HN 0.212 nan 8.210 nan 0.000 0.444 321 L N 5.908 126.998 121.223 -0.221 0.000 2.342 321 L HA 0.452 4.791 4.340 -0.002 0.000 0.271 321 L C 0.135 176.916 176.870 -0.148 0.000 1.008 321 L CA -0.654 54.092 54.840 -0.156 0.000 0.818 321 L CB 1.089 43.035 42.059 -0.188 0.000 1.296 321 L HN 0.432 nan 8.230 nan 0.000 0.427 322 N N 1.891 120.481 118.700 -0.184 0.000 2.468 322 N HA 0.147 4.886 4.740 -0.002 0.000 0.265 322 N C -0.790 174.358 175.510 -0.603 0.000 1.199 322 N CA -0.293 52.501 53.050 -0.427 0.000 0.928 322 N CB 1.192 39.453 38.487 -0.376 0.000 1.059 322 N HN 0.329 nan 8.380 nan 0.000 0.467 323 L N 5.489 126.303 121.223 -0.682 0.000 2.259 323 L HA 0.235 4.574 4.340 -0.002 0.000 0.288 323 L C -0.112 176.287 176.870 -0.784 0.000 1.051 323 L CA -0.329 54.121 54.840 -0.651 0.000 0.824 323 L CB -0.147 41.598 42.059 -0.523 0.000 1.206 323 L HN 0.470 nan 8.230 nan 0.000 0.429 324 H N 2.967 121.739 119.070 -0.497 0.000 2.517 324 H HA 0.400 4.955 4.556 -0.002 0.000 0.346 324 H C -1.329 173.562 175.328 -0.729 0.000 1.222 324 H CA -0.223 55.586 56.048 -0.399 0.000 1.314 324 H CB 0.992 30.641 29.762 -0.187 0.000 1.609 324 H HN 0.568 nan 8.280 nan 0.000 0.571 325 W N 1.300 122.644 121.300 0.073 0.000 2.739 325 W HA 0.182 4.841 4.660 -0.002 0.000 0.331 325 W C -0.091 176.447 176.519 0.032 0.000 1.049 325 W CA -0.727 56.622 57.345 0.007 0.000 1.234 325 W CB 0.883 30.309 29.460 -0.058 0.000 1.404 325 W HN 0.576 nan 8.180 nan 0.000 0.477 326 D N 0.212 120.744 120.400 0.221 0.000 2.440 326 D HA 0.309 4.948 4.640 -0.002 0.000 0.269 326 D C 1.558 177.949 176.300 0.153 0.000 1.249 326 D CA -0.236 53.855 54.000 0.151 0.000 1.055 326 D CB 0.128 41.005 40.800 0.129 0.000 1.104 326 D HN 0.455 nan 8.370 nan 0.000 0.561 327 G N -1.194 107.673 108.800 0.111 0.000 2.448 327 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 327 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 327 G C 1.073 176.036 174.900 0.105 0.000 1.127 327 G CA 0.417 45.571 45.100 0.090 0.000 0.766 327 G HN 0.464 nan 8.290 nan 0.000 0.552 328 E N -0.435 119.859 120.200 0.157 0.000 2.444 328 E HA 0.336 4.685 4.350 -0.002 0.000 0.191 328 E C 1.613 178.312 176.600 0.165 0.000 1.041 328 E CA 0.409 56.924 56.400 0.191 0.000 0.883 328 E CB -0.018 29.855 29.700 0.288 0.000 1.024 328 E HN 0.320 nan 8.360 nan 0.000 0.470 329 G N 0.026 108.910 108.800 0.139 0.000 2.148 329 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 329 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 329 G C -0.296 174.677 174.900 0.122 0.000 0.981 329 G CA 0.084 45.228 45.100 0.074 0.000 0.670 329 G HN 0.208 nan 8.290 nan 0.000 0.528 330 W N 1.263 122.690 121.300 0.211 0.000 2.376 330 W HA 0.566 5.225 4.660 -0.002 0.000 0.322 330 W C -1.595 174.953 176.519 0.048 0.000 1.160 330 W CA -2.302 55.161 57.345 0.196 0.000 1.218 330 W CB 0.927 30.435 29.460 0.080 0.000 1.205 330 W HN -0.049 nan 8.180 nan 0.000 0.559 331 P HA -0.039 nan 4.420 nan 0.000 0.269 331 P C -0.954 176.208 177.300 -0.230 0.000 1.209 331 P CA 0.078 62.863 63.100 -0.526 0.000 0.776 331 P CB 1.034 32.376 31.700 -0.596 0.000 0.876 332 Q N 1.176 120.790 119.800 -0.311 0.000 2.353 332 Q HA 0.538 4.877 4.340 -0.002 0.000 0.275 332 Q C -2.331 173.577 176.000 -0.154 0.000 1.029 332 Q CA -0.808 54.907 55.803 -0.148 0.000 0.848 332 Q CB 2.910 31.611 28.738 -0.062 0.000 1.390 332 Q HN 0.291 nan 8.270 nan 0.000 0.401 333 V N 2.622 122.472 119.914 -0.107 0.000 2.876 333 V HA 0.336 4.455 4.120 -0.002 0.000 0.312 333 V C -1.385 174.682 176.094 -0.045 0.000 1.085 333 V CA -0.595 61.646 62.300 -0.100 0.000 0.945 333 V CB 2.136 33.862 31.823 -0.161 0.000 1.017 333 V HN 0.866 nan 8.190 nan 0.000 0.428 334 D N 3.322 123.714 120.400 -0.014 0.000 2.365 334 D HA 0.159 4.798 4.640 -0.002 0.000 0.237 334 D C 1.187 177.471 176.300 -0.028 0.000 1.190 334 D CA 0.077 54.072 54.000 -0.007 0.000 0.867 334 D CB 1.501 42.314 40.800 0.021 0.000 1.050 334 D HN 0.793 nan 8.370 nan 0.000 0.491 335 E N 2.922 123.106 120.200 -0.027 0.000 2.333 335 E HA -0.200 4.149 4.350 -0.002 0.000 0.198 335 E C 0.997 177.588 176.600 -0.015 0.000 1.007 335 E CA 0.870 57.251 56.400 -0.032 0.000 0.845 335 E CB 0.049 29.742 29.700 -0.012 0.000 0.766 335 E HN 0.330 nan 8.360 nan 0.000 0.507 336 K N 0.751 121.155 120.400 0.007 0.000 2.280 336 K HA -0.115 4.204 4.320 -0.002 0.000 0.202 336 K C 1.664 178.275 176.600 0.018 0.000 1.047 336 K CA 1.396 57.700 56.287 0.029 0.000 0.942 336 K CB 0.039 32.559 32.500 0.034 0.000 0.739 336 K HN 0.290 nan 8.250 nan 0.000 0.457 337 E N 0.564 120.758 120.200 -0.010 0.000 2.418 337 E HA -0.106 4.243 4.350 -0.002 0.000 0.197 337 E C 1.519 178.083 176.600 -0.059 0.000 1.026 337 E CA 0.371 56.767 56.400 -0.006 0.000 0.862 337 E CB -0.000 29.694 29.700 -0.008 0.000 0.799 337 E HN 0.299 nan 8.360 nan 0.000 0.518 338 L N 0.989 122.110 121.223 -0.169 0.000 2.191 338 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 338 L C 1.661 178.348 176.870 -0.305 0.000 1.103 338 L CA 0.846 55.415 54.840 -0.451 0.000 0.769 338 L CB -0.176 41.440 42.059 -0.739 0.000 0.908 338 L HN 0.095 nan 8.230 nan 0.000 0.438 339 D N -1.083 119.333 120.400 0.027 0.000 2.262 339 D HA -0.067 4.572 4.640 -0.002 0.000 0.212 339 D C 2.361 178.738 176.300 0.129 0.000 0.964 339 D CA 1.491 55.618 54.000 0.211 0.000 0.875 339 D CB 0.139 41.075 40.800 0.226 0.000 0.996 339 D HN 0.298 nan 8.370 nan 0.000 0.497 340 S N -0.309 115.442 115.700 0.085 0.000 2.425 340 S HA -0.123 4.346 4.470 -0.002 0.000 0.225 340 S C 0.969 175.609 174.600 0.068 0.000 1.024 340 S CA -0.169 58.073 58.200 0.070 0.000 0.951 340 S CB -0.704 62.535 63.200 0.065 0.000 0.796 340 S HN 0.232 nan 8.310 nan 0.000 0.498 341 Y N 2.550 122.840 120.300 -0.017 0.000 2.587 341 Y HA 0.503 5.052 4.550 -0.002 0.000 0.344 341 Y C -0.558 175.339 175.900 -0.005 0.000 1.061 341 Y CA -0.736 57.352 58.100 -0.019 0.000 1.370 341 Y CB -0.005 38.428 38.460 -0.045 0.000 1.163 341 Y HN 0.174 nan 8.280 nan 0.000 0.527 342 I N 7.241 127.474 120.570 -0.561 0.000 2.495 342 I HA 0.155 4.324 4.170 -0.002 0.000 0.277 342 I C -0.072 175.740 176.117 -0.509 0.000 1.045 342 I CA -0.634 60.446 61.300 -0.367 0.000 1.135 342 I CB 0.799 38.714 38.000 -0.141 0.000 1.241 342 I HN 0.639 nan 8.210 nan 0.000 0.469 343 S N 5.767 121.182 115.700 -0.474 0.000 2.589 343 S HA 0.338 4.807 4.470 -0.002 0.000 0.265 343 S C -0.214 174.360 174.600 -0.043 0.000 1.342 343 S CA -0.485 57.612 58.200 -0.172 0.000 1.005 343 S CB 1.148 64.420 63.200 0.121 0.000 0.909 343 S HN 0.530 nan 8.310 nan 0.000 0.555 344 Q N 0.795 120.618 119.800 0.038 0.000 2.285 344 Q HA 0.362 4.701 4.340 -0.002 0.000 0.269 344 Q C -1.086 174.967 176.000 0.090 0.000 1.030 344 Q CA -0.600 55.223 55.803 0.033 0.000 0.788 344 Q CB 2.236 30.968 28.738 -0.010 0.000 1.266 344 Q HN 0.795 nan 8.270 nan 0.000 0.438 345 R N 2.788 123.334 120.500 0.077 0.000 2.220 345 R HA 0.331 4.670 4.340 -0.002 0.000 0.340 345 R C -0.630 175.727 176.300 0.096 0.000 1.076 345 R CA -0.081 56.083 56.100 0.107 0.000 0.920 345 R CB -0.141 30.214 30.300 0.093 0.000 1.062 345 R HN 0.559 nan 8.270 nan 0.000 0.469 346 L N 4.546 125.836 121.223 0.111 0.000 2.453 346 L HA 0.195 4.534 4.340 -0.002 0.000 0.272 346 L C 0.766 177.687 176.870 0.084 0.000 1.182 346 L CA 0.470 55.356 54.840 0.077 0.000 0.858 346 L CB 0.558 42.655 42.059 0.063 0.000 1.120 346 L HN 0.605 nan 8.230 nan 0.000 0.474 347 K N 0.000 120.433 120.400 0.055 0.000 2.780 347 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 347 K CA 0.000 56.316 56.287 0.048 0.000 0.838 347 K CB 0.000 32.522 32.500 0.036 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543