REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l2y_1_T DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 T N 0.726 115.288 114.554 0.012 0.000 2.867 2 T HA 0.379 4.730 4.350 0.003 0.000 0.282 2 T C -0.580 174.086 174.700 -0.056 0.000 1.000 2 T CA -0.647 61.456 62.100 0.007 0.000 1.042 2 T CB 1.056 69.988 68.868 0.107 0.000 0.973 2 T HN 0.342 nan 8.240 nan 0.000 0.465 3 D N 3.079 123.435 120.400 -0.072 0.000 2.393 3 D HA 0.120 4.762 4.640 0.003 0.000 0.232 3 D C 0.632 176.819 176.300 -0.189 0.000 1.192 3 D CA -0.456 53.479 54.000 -0.109 0.000 0.882 3 D CB 0.555 41.319 40.800 -0.060 0.000 1.038 3 D HN 0.251 nan 8.370 nan 0.000 0.499 4 M N 1.496 120.854 119.600 -0.404 0.000 2.568 4 M HA 0.044 4.526 4.480 0.003 0.000 0.226 4 M C 0.537 176.700 176.300 -0.229 0.000 1.148 4 M CA -0.029 54.906 55.300 -0.608 0.000 1.007 4 M CB -0.986 30.639 32.600 -1.625 0.000 1.651 4 M HN 0.134 nan 8.290 nan 0.000 0.488 5 S N 1.821 117.500 115.700 -0.035 0.000 2.702 5 S HA -0.040 4.432 4.470 0.003 0.000 0.314 5 S C 1.253 175.929 174.600 0.128 0.000 1.244 5 S CA 0.541 58.830 58.200 0.148 0.000 1.058 5 S CB 0.089 63.330 63.200 0.069 0.000 0.783 5 S HN 0.533 nan 8.310 nan 0.000 0.503 6 R N 1.061 121.678 120.500 0.194 0.000 3.954 6 R HA -0.157 4.185 4.340 0.003 0.000 0.422 6 R C -1.008 175.305 176.300 0.021 0.000 1.091 6 R CA 1.679 57.824 56.100 0.074 0.000 1.168 6 R CB -2.041 28.271 30.300 0.021 0.000 1.752 6 R HN 0.702 nan 8.270 nan 0.000 0.547 7 K N -0.680 119.787 120.400 0.111 0.000 2.340 7 K HA 0.864 5.186 4.320 0.003 0.000 0.244 7 K C -0.860 175.816 176.600 0.128 0.000 0.973 7 K CA -0.485 55.814 56.287 0.020 0.000 0.828 7 K CB 2.153 34.610 32.500 -0.071 0.000 1.226 7 K HN 0.174 nan 8.250 nan 0.000 0.437 8 A N 1.214 124.019 122.820 -0.025 0.000 2.515 8 A HA 0.716 5.038 4.320 0.003 0.000 0.296 8 A C -1.554 176.003 177.584 -0.044 0.000 1.094 8 A CA -0.706 51.363 52.037 0.053 0.000 0.718 8 A CB 0.591 19.575 19.000 -0.028 0.000 1.307 8 A HN 0.489 nan 8.150 nan 0.000 0.408 9 F N 0.683 120.797 119.950 0.273 0.000 2.396 9 F HA 0.506 5.035 4.527 0.003 0.000 0.343 9 F C 0.330 176.148 175.800 0.031 0.000 1.104 9 F CA -0.412 57.627 58.000 0.066 0.000 1.161 9 F CB 1.680 40.721 39.000 0.067 0.000 1.146 9 F HN 0.212 nan 8.300 nan 0.000 0.522 10 V N 4.510 124.455 119.914 0.053 0.000 2.448 10 V HA 0.354 4.475 4.120 0.003 0.000 0.295 10 V C -0.733 175.276 176.094 -0.141 0.000 1.025 10 V CA -0.883 61.464 62.300 0.078 0.000 0.859 10 V CB 1.254 33.163 31.823 0.144 0.000 0.988 10 V HN 0.477 nan 8.190 nan 0.000 0.431 11 F N 5.685 125.746 119.950 0.185 0.000 2.363 11 F HA 0.408 4.936 4.527 0.003 0.000 0.366 11 F C -1.708 174.159 175.800 0.112 0.000 1.083 11 F CA -2.004 56.074 58.000 0.130 0.000 1.176 11 F CB 1.385 40.431 39.000 0.077 0.000 1.432 11 F HN 0.375 nan 8.300 nan 0.000 0.482 12 P HA -0.108 nan 4.420 nan 0.000 0.218 12 P C -0.483 176.890 177.300 0.122 0.000 1.149 12 P CA 1.310 64.507 63.100 0.161 0.000 0.817 12 P CB 0.198 31.995 31.700 0.162 0.000 0.785 13 K N -1.255 119.230 120.400 0.141 0.000 2.482 13 K HA 0.411 4.733 4.320 0.003 0.000 0.257 13 K C -0.722 175.937 176.600 0.097 0.000 0.969 13 K CA -1.090 55.255 56.287 0.097 0.000 0.842 13 K CB 1.545 34.092 32.500 0.079 0.000 1.359 13 K HN -0.277 nan 8.250 nan 0.000 0.441 14 E N 1.388 121.627 120.200 0.066 0.000 2.465 14 E HA 0.041 4.392 4.350 0.003 0.000 0.260 14 E C -0.841 175.801 176.600 0.070 0.000 0.980 14 E CA 0.309 56.744 56.400 0.058 0.000 0.927 14 E CB 0.485 30.212 29.700 0.046 0.000 0.934 14 E HN 0.669 nan 8.360 nan 0.000 0.459 15 S N 2.665 118.408 115.700 0.071 0.000 2.672 15 S HA 0.240 4.712 4.470 0.003 0.000 0.271 15 S C -0.364 174.285 174.600 0.081 0.000 1.171 15 S CA -0.724 57.525 58.200 0.081 0.000 0.817 15 S CB 1.520 64.778 63.200 0.097 0.000 1.150 15 S HN 0.511 nan 8.310 nan 0.000 0.478 16 D N -0.964 119.500 120.400 0.107 0.000 2.474 16 D HA 0.326 4.967 4.640 0.003 0.000 0.213 16 D C 0.866 177.299 176.300 0.222 0.000 1.120 16 D CA 0.633 54.721 54.000 0.147 0.000 0.836 16 D CB 0.720 41.599 40.800 0.132 0.000 1.019 16 D HN 0.592 nan 8.370 nan 0.000 0.507 17 T N -1.688 112.978 114.554 0.186 0.000 2.993 17 T HA 0.217 4.569 4.350 0.003 0.000 0.260 17 T C 0.328 175.165 174.700 0.229 0.000 0.939 17 T CA -0.219 62.027 62.100 0.244 0.000 0.886 17 T CB 0.769 69.730 68.868 0.155 0.000 1.209 17 T HN -0.167 nan 8.240 nan 0.000 0.518 18 S N 2.577 118.373 115.700 0.160 0.000 2.457 18 S HA 0.715 5.186 4.470 0.003 0.000 0.289 18 S C -0.955 173.787 174.600 0.237 0.000 1.163 18 S CA -0.762 57.519 58.200 0.136 0.000 1.078 18 S CB 0.377 63.681 63.200 0.174 0.000 0.987 18 S HN 0.570 nan 8.310 nan 0.000 0.482 19 Y N -0.587 119.745 120.300 0.053 0.000 2.741 19 Y HA 0.708 5.260 4.550 0.003 0.000 0.339 19 Y C -1.892 174.007 175.900 -0.002 0.000 1.226 19 Y CA -1.395 56.719 58.100 0.023 0.000 1.072 19 Y CB 0.503 38.771 38.460 -0.320 0.000 1.331 19 Y HN 0.279 nan 8.280 nan 0.000 0.453 20 V N 1.746 121.735 119.914 0.124 0.000 2.604 20 V HA 0.629 4.751 4.120 0.003 0.000 0.305 20 V C -0.608 175.551 176.094 0.108 0.000 1.043 20 V CA -0.654 61.596 62.300 -0.083 0.000 0.888 20 V CB 1.712 33.280 31.823 -0.424 0.000 0.995 20 V HN 0.819 nan 8.190 nan 0.000 0.429 21 S N 4.352 120.114 115.700 0.104 0.000 2.433 21 S HA 0.709 5.180 4.470 0.003 0.000 0.310 21 S C -0.912 173.758 174.600 0.117 0.000 1.097 21 S CA -0.485 57.789 58.200 0.125 0.000 1.103 21 S CB 0.571 63.860 63.200 0.148 0.000 0.992 21 S HN 0.440 nan 8.310 nan 0.000 0.469 22 L N 5.502 126.785 121.223 0.099 0.000 2.295 22 L HA 0.566 4.907 4.340 0.003 0.000 0.285 22 L C -0.090 176.837 176.870 0.096 0.000 1.035 22 L CA -0.195 54.738 54.840 0.155 0.000 0.806 22 L CB 1.427 43.608 42.059 0.202 0.000 1.214 22 L HN 0.543 nan 8.230 nan 0.000 0.426 23 K N 3.325 123.792 120.400 0.112 0.000 2.265 23 K HA 0.722 5.044 4.320 0.003 0.000 0.267 23 K C -0.654 176.000 176.600 0.090 0.000 0.994 23 K CA -0.390 55.941 56.287 0.073 0.000 0.860 23 K CB 1.831 34.365 32.500 0.057 0.000 1.099 23 K HN 0.591 nan 8.250 nan 0.000 0.448 24 A N 4.078 126.947 122.820 0.081 0.000 2.288 24 A HA 0.518 4.840 4.320 0.003 0.000 0.320 24 A C -1.968 175.669 177.584 0.089 0.000 1.217 24 A CA -1.373 50.725 52.037 0.103 0.000 0.840 24 A CB 0.587 19.669 19.000 0.137 0.000 1.179 24 A HN 0.374 nan 8.150 nan 0.000 0.504 25 P HA 0.108 nan 4.420 nan 0.000 0.259 25 P C -0.169 177.183 177.300 0.086 0.000 1.480 25 P CA -0.240 62.906 63.100 0.075 0.000 0.842 25 P CB -0.237 31.503 31.700 0.068 0.000 1.513 26 L N 0.295 121.579 121.223 0.103 0.000 2.456 26 L HA 0.115 4.457 4.340 0.003 0.000 0.272 26 L C 1.508 178.440 176.870 0.104 0.000 1.189 26 L CA 1.085 55.997 54.840 0.121 0.000 0.846 26 L CB 0.239 42.392 42.059 0.156 0.000 1.111 26 L HN -0.029 nan 8.230 nan 0.000 0.475 27 T N 2.544 117.161 114.554 0.105 0.000 3.238 27 T HA 0.179 4.531 4.350 0.003 0.000 0.242 27 T C 0.508 175.265 174.700 0.096 0.000 0.980 27 T CA -0.142 62.011 62.100 0.089 0.000 1.235 27 T CB 0.168 69.081 68.868 0.074 0.000 1.069 27 T HN 0.385 nan 8.240 nan 0.000 0.407 28 K N 2.973 123.436 120.400 0.105 0.000 2.448 28 K HA 0.261 4.583 4.320 0.003 0.000 0.278 28 K C -2.497 174.183 176.600 0.132 0.000 1.009 28 K CA -1.493 54.860 56.287 0.109 0.000 0.995 28 K CB 0.544 33.113 32.500 0.116 0.000 0.917 28 K HN 0.349 nan 8.250 nan 0.000 0.481 29 P HA 0.020 nan 4.420 nan 0.000 0.267 29 P C -0.476 176.937 177.300 0.188 0.000 1.200 29 P CA -0.391 62.794 63.100 0.142 0.000 0.772 29 P CB 0.387 32.147 31.700 0.100 0.000 0.855 30 L N 3.491 124.861 121.223 0.245 0.000 2.290 30 L HA 0.213 4.554 4.340 0.003 0.000 0.284 30 L C 1.403 178.528 176.870 0.425 0.000 1.078 30 L CA 0.652 55.694 54.840 0.336 0.000 0.815 30 L CB 0.315 42.606 42.059 0.387 0.000 1.162 30 L HN 0.342 nan 8.230 nan 0.000 0.435 31 K N 2.380 122.987 120.400 0.346 0.000 2.358 31 K HA 0.589 4.911 4.320 0.003 0.000 0.200 31 K C -0.302 176.345 176.600 0.079 0.000 1.030 31 K CA 0.043 56.484 56.287 0.256 0.000 1.097 31 K CB 0.866 33.443 32.500 0.128 0.000 0.862 31 K HN 0.667 nan 8.250 nan 0.000 0.534 32 A N 1.171 124.156 122.820 0.275 0.000 2.590 32 A HA 0.602 4.924 4.320 0.003 0.000 0.294 32 A C -1.700 176.135 177.584 0.418 0.000 1.046 32 A CA -0.904 51.222 52.037 0.148 0.000 0.684 32 A CB 0.758 19.777 19.000 0.032 0.000 1.279 32 A HN 0.181 nan 8.150 nan 0.000 0.415 33 F N -1.389 118.746 119.950 0.308 0.000 2.713 33 F HA 0.881 5.409 4.527 0.003 0.000 0.311 33 F C -0.742 175.131 175.800 0.122 0.000 1.141 33 F CA -0.654 57.476 58.000 0.217 0.000 0.939 33 F CB 1.259 40.399 39.000 0.233 0.000 1.325 33 F HN 0.504 nan 8.300 nan 0.000 0.453 34 T N 1.917 116.675 114.554 0.340 0.000 2.886 34 T HA 0.702 5.053 4.350 0.003 0.000 0.292 34 T C -1.452 173.448 174.700 0.334 0.000 1.012 34 T CA -0.691 61.506 62.100 0.161 0.000 0.982 34 T CB 1.938 70.660 68.868 -0.244 0.000 1.018 34 T HN 0.644 nan 8.240 nan 0.000 0.451 35 V N 2.018 122.022 119.914 0.150 0.000 2.588 35 V HA 0.584 4.706 4.120 0.003 0.000 0.304 35 V C -0.509 175.489 176.094 -0.160 0.000 1.042 35 V CA -0.684 61.593 62.300 -0.038 0.000 0.877 35 V CB 1.724 33.338 31.823 -0.348 0.000 0.996 35 V HN 1.082 nan 8.190 nan 0.000 0.425 36 c N 5.832 124.370 118.600 -0.103 0.000 2.634 36 c HA 0.981 5.553 4.570 0.003 0.000 0.313 36 c C -0.592 173.342 174.090 -0.259 0.000 1.198 36 c CA -0.730 55.456 56.329 -0.238 0.000 1.605 36 c CB 1.060 43.519 42.510 -0.085 0.000 2.196 36 c HN 0.905 nan 8.230 nan 0.000 0.486 37 L N 0.265 121.220 121.223 -0.445 0.000 2.947 37 L HA 0.617 4.958 4.340 0.003 0.000 0.267 37 L C -1.209 175.408 176.870 -0.422 0.000 1.004 37 L CA -0.522 54.136 54.840 -0.304 0.000 0.937 37 L CB 0.879 42.862 42.059 -0.127 0.000 1.496 37 L HN 0.694 nan 8.230 nan 0.000 0.409 38 H N 0.428 119.300 119.070 -0.330 0.000 2.492 38 H HA 0.873 5.431 4.556 0.003 0.000 0.345 38 H C -1.212 173.890 175.328 -0.377 0.000 1.136 38 H CA 0.183 55.864 56.048 -0.613 0.000 1.202 38 H CB 1.744 30.647 29.762 -1.431 0.000 1.524 38 H HN 0.710 nan 8.280 nan 0.000 0.506 39 F N 1.141 120.913 119.950 -0.296 0.000 2.662 39 F HA 0.532 5.061 4.527 0.003 0.000 0.312 39 F C -2.338 173.562 175.800 0.168 0.000 1.113 39 F CA -1.158 56.845 58.000 0.004 0.000 0.951 39 F CB 1.457 40.525 39.000 0.114 0.000 1.344 39 F HN 0.414 nan 8.300 nan 0.000 0.462 40 Y N 1.399 121.845 120.300 0.243 0.000 2.298 40 Y HA 0.607 5.159 4.550 0.003 0.000 0.322 40 Y C -1.252 174.741 175.900 0.155 0.000 1.138 40 Y CA -1.024 57.147 58.100 0.118 0.000 1.127 40 Y CB 1.375 40.018 38.460 0.305 0.000 1.178 40 Y HN 1.092 nan 8.280 nan 0.000 0.428 41 T N 3.707 118.338 114.554 0.128 0.000 2.868 41 T HA 0.415 4.767 4.350 0.003 0.000 0.306 41 T C -0.279 174.309 174.700 -0.188 0.000 1.224 41 T CA -0.448 61.560 62.100 -0.152 0.000 1.012 41 T CB 1.546 70.236 68.868 -0.297 0.000 1.221 41 T HN 0.685 nan 8.240 nan 0.000 0.499 42 E N 1.857 121.927 120.200 -0.216 0.000 2.465 42 E HA 0.141 4.493 4.350 0.003 0.000 0.195 42 E C 0.971 177.499 176.600 -0.119 0.000 1.028 42 E CA -0.099 56.216 56.400 -0.141 0.000 0.899 42 E CB 0.290 29.919 29.700 -0.118 0.000 1.032 42 E HN 0.294 nan 8.360 nan 0.000 0.468 43 L N 0.473 121.578 121.223 -0.196 0.000 2.395 43 L HA -0.051 4.291 4.340 0.003 0.000 0.218 43 L C 2.037 178.932 176.870 0.042 0.000 1.130 43 L CA 1.286 56.061 54.840 -0.109 0.000 0.826 43 L CB -0.428 41.492 42.059 -0.232 0.000 0.941 43 L HN 0.015 nan 8.230 nan 0.000 0.451 44 S N -0.498 115.185 115.700 -0.029 0.000 2.402 44 S HA -0.216 4.255 4.470 0.003 0.000 0.233 44 S C 2.124 176.832 174.600 0.179 0.000 1.030 44 S CA 1.479 59.656 58.200 -0.039 0.000 1.003 44 S CB -0.434 62.485 63.200 -0.469 0.000 0.813 44 S HN 0.693 nan 8.310 nan 0.000 0.477 45 S N 1.359 117.116 115.700 0.095 0.000 2.428 45 S HA -0.086 4.386 4.470 0.003 0.000 0.230 45 S C 1.909 176.579 174.600 0.118 0.000 1.014 45 S CA 1.353 59.618 58.200 0.108 0.000 0.957 45 S CB -0.702 62.534 63.200 0.060 0.000 0.784 45 S HN 0.722 nan 8.310 nan 0.000 0.499 46 T N -0.506 114.116 114.554 0.114 0.000 3.018 46 T HA 0.371 4.723 4.350 0.003 0.000 0.246 46 T C 0.525 175.301 174.700 0.127 0.000 1.026 46 T CA -0.069 62.092 62.100 0.100 0.000 1.081 46 T CB -0.045 68.863 68.868 0.066 0.000 0.970 46 T HN 0.770 nan 8.240 nan 0.000 0.475 47 R N -0.785 119.824 120.500 0.180 0.000 2.764 47 R HA 0.641 4.982 4.340 0.003 0.000 0.276 47 R C -0.308 176.166 176.300 0.290 0.000 1.021 47 R CA -0.901 55.316 56.100 0.195 0.000 0.870 47 R CB 0.245 30.636 30.300 0.152 0.000 1.293 47 R HN 0.088 nan 8.270 nan 0.000 0.469 48 G N -0.355 108.579 108.800 0.224 0.000 2.528 48 G HA2 0.578 4.540 3.960 0.003 0.000 0.289 48 G HA3 0.578 4.540 3.960 0.003 0.000 0.289 48 G C -1.275 173.644 174.900 0.032 0.000 1.192 48 G CA -0.459 44.704 45.100 0.105 0.000 0.921 48 G HN 0.706 nan 8.290 nan 0.000 0.512 49 Y N -2.059 117.907 120.300 -0.556 0.000 2.604 49 Y HA 0.666 5.218 4.550 0.002 0.000 0.331 49 Y C -0.367 175.020 175.900 -0.856 0.000 1.158 49 Y CA -1.455 56.347 58.100 -0.498 0.000 1.056 49 Y CB 1.041 39.361 38.460 -0.233 0.000 1.330 49 Y HN 0.631 nan 8.280 nan 0.000 0.457 50 S N 1.627 117.247 115.700 -0.134 0.000 2.499 50 S HA 0.499 4.970 4.470 0.003 0.000 0.279 50 S C 0.160 174.782 174.600 0.037 0.000 1.219 50 S CA -0.510 57.723 58.200 0.055 0.000 1.062 50 S CB 0.260 63.594 63.200 0.224 0.000 0.978 50 S HN 0.735 nan 8.310 nan 0.000 0.489 51 I N 3.291 123.891 120.570 0.049 0.000 2.628 51 I HA 0.329 4.500 4.170 0.003 0.000 0.255 51 I C -0.027 176.196 176.117 0.176 0.000 1.119 51 I CA 0.347 61.650 61.300 0.005 0.000 1.448 51 I CB 0.225 38.149 38.000 -0.126 0.000 1.133 51 I HN 0.635 nan 8.210 nan 0.000 0.438 52 F N 0.543 120.534 119.950 0.068 0.000 2.787 52 F HA 0.441 4.969 4.527 0.003 0.000 0.340 52 F C -0.584 175.285 175.800 0.115 0.000 1.232 52 F CA -0.617 57.440 58.000 0.095 0.000 1.051 52 F CB 1.501 40.570 39.000 0.115 0.000 1.330 52 F HN -0.362 nan 8.300 nan 0.000 0.522 53 S N 5.954 121.498 115.700 -0.260 0.000 2.456 53 S HA 0.465 4.937 4.470 0.003 0.000 0.316 53 S C -1.800 172.626 174.600 -0.290 0.000 1.089 53 S CA -0.291 57.811 58.200 -0.164 0.000 1.101 53 S CB 0.499 63.647 63.200 -0.088 0.000 0.995 53 S HN 0.590 nan 8.310 nan 0.000 0.468 54 Y N 4.495 124.629 120.300 -0.276 0.000 2.376 54 Y HA 0.656 5.207 4.550 0.002 0.000 0.326 54 Y C -0.336 175.492 175.900 -0.120 0.000 0.970 54 Y CA -0.606 57.354 58.100 -0.233 0.000 1.248 54 Y CB 0.762 39.142 38.460 -0.134 0.000 1.117 54 Y HN 0.786 nan 8.280 nan 0.000 0.476 55 A N 4.038 126.757 122.820 -0.168 0.000 2.337 55 A HA 0.842 5.164 4.320 0.003 0.000 0.331 55 A C -0.506 177.108 177.584 0.051 0.000 1.137 55 A CA -0.565 51.447 52.037 -0.041 0.000 0.807 55 A CB 1.276 20.224 19.000 -0.087 0.000 1.250 55 A HN 0.629 nan 8.150 nan 0.000 0.468 56 T N 0.791 115.474 114.554 0.215 0.000 2.942 56 T HA 0.306 4.658 4.350 0.003 0.000 0.289 56 T C 1.045 175.912 174.700 0.279 0.000 1.044 56 T CA -0.737 61.533 62.100 0.285 0.000 1.023 56 T CB 1.357 70.331 68.868 0.178 0.000 1.123 56 T HN 0.612 nan 8.240 nan 0.000 0.512 57 K N 1.182 121.581 120.400 -0.003 0.000 2.152 57 K HA -0.071 4.251 4.320 0.003 0.000 0.206 57 K C 1.876 178.459 176.600 -0.029 0.000 1.048 57 K CA 1.295 57.484 56.287 -0.165 0.000 0.933 57 K CB 0.047 32.329 32.500 -0.363 0.000 0.721 57 K HN 0.414 nan 8.250 nan 0.000 0.447 58 R N 0.192 120.696 120.500 0.006 0.000 2.189 58 R HA 0.016 4.357 4.340 0.003 0.000 0.203 58 R C 0.634 176.961 176.300 0.045 0.000 1.012 58 R CA 0.340 56.452 56.100 0.020 0.000 1.015 58 R CB 0.262 30.578 30.300 0.025 0.000 0.938 58 R HN 0.007 nan 8.270 nan 0.000 0.472 59 Q N 0.715 120.559 119.800 0.074 0.000 2.275 59 Q HA 0.038 4.380 4.340 0.003 0.000 0.266 59 Q C -0.545 175.495 176.000 0.067 0.000 1.002 59 Q CA -0.426 55.417 55.803 0.065 0.000 0.761 59 Q CB 1.535 30.325 28.738 0.087 0.000 1.255 59 Q HN 0.096 nan 8.270 nan 0.000 0.446 60 D N 2.247 122.665 120.400 0.030 0.000 2.269 60 D HA -0.081 4.560 4.640 0.003 0.000 0.208 60 D C -0.396 175.904 176.300 0.001 0.000 0.963 60 D CA 0.597 54.605 54.000 0.015 0.000 0.864 60 D CB 0.268 41.062 40.800 -0.011 0.000 0.936 60 D HN 0.385 nan 8.370 nan 0.000 0.505 61 N N 0.581 119.272 118.700 -0.015 0.000 2.699 61 N HA 0.082 4.824 4.740 0.003 0.000 0.317 61 N C 0.613 176.093 175.510 -0.051 0.000 1.661 61 N CA -0.202 52.822 53.050 -0.042 0.000 0.979 61 N CB 1.195 39.625 38.487 -0.094 0.000 1.329 61 N HN 0.136 nan 8.380 nan 0.000 0.497 62 E N 0.771 120.992 120.200 0.036 0.000 2.047 62 E HA 0.095 4.447 4.350 0.003 0.000 0.191 62 E C -0.216 176.313 176.600 -0.118 0.000 0.987 62 E CA 1.264 57.691 56.400 0.044 0.000 0.799 62 E CB 0.282 30.136 29.700 0.257 0.000 0.752 62 E HN 0.387 nan 8.360 nan 0.000 0.449 63 I N 0.977 121.501 120.570 -0.078 0.000 2.478 63 I HA 0.302 4.474 4.170 0.003 0.000 0.287 63 I C -1.400 174.732 176.117 0.026 0.000 1.042 63 I CA -1.055 60.131 61.300 -0.190 0.000 1.067 63 I CB 2.039 39.782 38.000 -0.427 0.000 1.233 63 I HN -0.012 nan 8.210 nan 0.000 0.431 64 L N 8.296 129.503 121.223 -0.026 0.000 2.441 64 L HA 0.601 4.942 4.340 0.003 0.000 0.270 64 L C -1.163 175.859 176.870 0.253 0.000 0.973 64 L CA -0.086 54.829 54.840 0.124 0.000 0.842 64 L CB 1.506 43.586 42.059 0.034 0.000 1.239 64 L HN 0.420 nan 8.230 nan 0.000 0.406 65 I N 5.405 126.232 120.570 0.430 0.000 2.321 65 I HA 0.402 4.574 4.170 0.003 0.000 0.291 65 I C -0.963 175.415 176.117 0.436 0.000 0.998 65 I CA -0.296 61.312 61.300 0.513 0.000 1.227 65 I CB 1.072 39.362 38.000 0.483 0.000 1.368 65 I HN 0.536 nan 8.210 nan 0.000 0.466 66 F N 6.744 126.830 119.950 0.226 0.000 2.601 66 F HA 0.439 4.967 4.527 0.002 0.000 0.309 66 F C -1.433 174.387 175.800 0.033 0.000 1.089 66 F CA -0.748 57.297 58.000 0.075 0.000 0.940 66 F CB 2.314 41.324 39.000 0.017 0.000 1.273 66 F HN 0.440 nan 8.300 nan 0.000 0.450 67 W N 6.417 127.160 121.300 -0.928 0.000 2.314 67 W HA 0.512 5.173 4.660 0.002 0.000 0.310 67 W C -1.179 174.920 176.519 -0.700 0.000 1.075 67 W CA -0.708 56.126 57.345 -0.852 0.000 1.253 67 W CB 1.617 30.220 29.460 -1.427 0.000 1.238 67 W HN 0.659 nan 8.180 nan 0.000 0.440 68 S N 5.300 120.561 115.700 -0.732 0.000 2.462 68 S HA 0.304 4.776 4.470 0.003 0.000 0.294 68 S C -0.265 174.003 174.600 -0.553 0.000 1.144 68 S CA -0.792 57.216 58.200 -0.320 0.000 1.088 68 S CB 2.140 65.319 63.200 -0.037 0.000 1.009 68 S HN 0.556 nan 8.310 nan 0.000 0.484 69 K N 1.494 121.800 120.400 -0.156 0.000 2.489 69 K HA -0.047 4.274 4.320 0.003 0.000 0.278 69 K C -0.418 176.137 176.600 -0.075 0.000 1.000 69 K CA 0.648 56.935 56.287 0.001 0.000 1.012 69 K CB -0.040 32.524 32.500 0.106 0.000 0.903 69 K HN 0.779 nan 8.250 nan 0.000 0.485 70 D N 2.002 122.406 120.400 0.006 0.000 3.059 70 D HA -0.237 4.405 4.640 0.003 0.000 0.220 70 D C 0.486 176.715 176.300 -0.119 0.000 1.169 70 D CA 1.459 55.451 54.000 -0.012 0.000 0.902 70 D CB -0.907 39.898 40.800 0.008 0.000 1.116 70 D HN 0.567 nan 8.370 nan 0.000 0.417 71 I N -1.924 118.470 120.570 -0.293 0.000 3.669 71 I HA 0.428 4.600 4.170 0.003 0.000 0.255 71 I C 1.544 177.369 176.117 -0.487 0.000 1.144 71 I CA 0.554 61.660 61.300 -0.323 0.000 1.447 71 I CB 0.597 38.415 38.000 -0.303 0.000 1.622 71 I HN 0.223 nan 8.210 nan 0.000 0.435 72 G N -0.118 108.093 108.800 -0.981 0.000 2.288 72 G HA2 0.033 3.994 3.960 0.003 0.000 0.227 72 G HA3 0.033 3.994 3.960 0.003 0.000 0.227 72 G C -1.774 172.431 174.900 -1.157 0.000 1.339 72 G CA -0.826 43.528 45.100 -1.242 0.000 1.057 72 G HN -0.038 nan 8.290 nan 0.000 0.470 73 Y N 1.172 121.260 120.300 -0.355 0.000 2.319 73 Y HA 0.579 5.131 4.550 0.003 0.000 0.328 73 Y C 1.037 176.859 175.900 -0.129 0.000 1.133 73 Y CA 0.454 58.467 58.100 -0.146 0.000 1.265 73 Y CB 1.789 40.134 38.460 -0.193 0.000 1.218 73 Y HN 0.617 nan 8.280 nan 0.000 0.508 74 S N 4.697 120.493 115.700 0.160 0.000 2.454 74 S HA 0.607 5.079 4.470 0.003 0.000 0.306 74 S C -1.408 173.400 174.600 0.346 0.000 1.100 74 S CA -0.571 57.728 58.200 0.165 0.000 1.087 74 S CB 0.377 63.642 63.200 0.109 0.000 1.019 74 S HN 0.460 nan 8.310 nan 0.000 0.480 75 F N 3.593 123.633 119.950 0.150 0.000 2.449 75 F HA 0.633 5.162 4.527 0.003 0.000 0.342 75 F C -0.481 175.391 175.800 0.120 0.000 1.127 75 F CA -0.225 57.916 58.000 0.235 0.000 0.975 75 F CB 1.963 41.198 39.000 0.393 0.000 1.146 75 F HN 0.608 nan 8.300 nan 0.000 0.444 76 T N 5.795 120.087 114.554 -0.438 0.000 2.812 76 T HA 0.629 4.981 4.350 0.003 0.000 0.282 76 T C -1.168 173.163 174.700 -0.615 0.000 0.990 76 T CA -0.607 61.241 62.100 -0.419 0.000 0.960 76 T CB 1.608 70.334 68.868 -0.236 0.000 0.948 76 T HN 0.330 nan 8.240 nan 0.000 0.438 77 V N 2.173 121.746 119.914 -0.569 0.000 2.531 77 V HA 0.661 4.782 4.120 0.003 0.000 0.301 77 V C 0.988 176.714 176.094 -0.613 0.000 1.034 77 V CA -0.426 61.504 62.300 -0.617 0.000 0.865 77 V CB 1.357 32.693 31.823 -0.812 0.000 0.995 77 V HN 1.210 nan 8.190 nan 0.000 0.424 78 G N 3.529 111.993 108.800 -0.559 0.000 2.341 78 G HA2 0.039 4.000 3.960 0.003 0.000 0.292 78 G HA3 0.039 4.000 3.960 0.003 0.000 0.292 78 G C 1.241 175.918 174.900 -0.370 0.000 1.021 78 G CA 1.069 45.811 45.100 -0.596 0.000 0.905 78 G HN 2.318 nan 8.290 nan 0.000 0.508 79 G N -2.226 106.418 108.800 -0.260 0.000 2.241 79 G HA2 -0.121 3.841 3.960 0.003 0.000 0.244 79 G HA3 -0.121 3.841 3.960 0.003 0.000 0.244 79 G C 0.586 175.374 174.900 -0.187 0.000 0.998 79 G CA 0.687 45.677 45.100 -0.182 0.000 0.621 79 G HN 1.735 nan 8.290 nan 0.000 0.519 80 S N 0.914 116.475 115.700 -0.232 0.000 2.513 80 S HA 0.530 5.001 4.470 0.003 0.000 0.276 80 S C -0.058 174.436 174.600 -0.176 0.000 1.254 80 S CA -0.250 57.841 58.200 -0.182 0.000 1.053 80 S CB 1.858 64.956 63.200 -0.170 0.000 0.958 80 S HN 0.518 nan 8.310 nan 0.000 0.491 81 E N 3.202 123.323 120.200 -0.132 0.000 2.183 81 E HA 0.593 4.945 4.350 0.003 0.000 0.271 81 E C -0.829 175.721 176.600 -0.083 0.000 0.919 81 E CA -0.723 55.611 56.400 -0.112 0.000 0.781 81 E CB 0.809 30.439 29.700 -0.117 0.000 1.140 81 E HN 0.687 nan 8.360 nan 0.000 0.402 82 I N 0.399 120.941 120.570 -0.047 0.000 2.892 82 I HA 0.504 4.675 4.170 0.003 0.000 0.306 82 I C -1.398 174.618 176.117 -0.169 0.000 1.078 82 I CA -1.319 59.911 61.300 -0.117 0.000 1.032 82 I CB 1.372 39.289 38.000 -0.138 0.000 1.229 82 I HN 0.314 nan 8.210 nan 0.000 0.435 83 L N 3.281 124.319 121.223 -0.309 0.000 2.331 83 L HA 0.528 4.869 4.340 0.003 0.000 0.275 83 L C -1.040 175.485 176.870 -0.575 0.000 1.022 83 L CA -0.039 54.619 54.840 -0.304 0.000 0.812 83 L CB 1.337 43.263 42.059 -0.222 0.000 1.257 83 L HN 0.438 nan 8.230 nan 0.000 0.435 84 F N 0.851 120.678 119.950 -0.206 0.000 2.443 84 F HA 0.379 4.908 4.527 0.003 0.000 0.369 84 F C 0.497 176.216 175.800 -0.136 0.000 1.090 84 F CA -0.890 56.987 58.000 -0.206 0.000 1.129 84 F CB 0.891 39.645 39.000 -0.409 0.000 1.367 84 F HN 0.398 nan 8.300 nan 0.000 0.465 85 E N 1.434 121.628 120.200 -0.010 0.000 2.481 85 E HA 0.258 4.610 4.350 0.003 0.000 0.263 85 E C -0.727 175.896 176.600 0.039 0.000 0.992 85 E CA 0.430 56.806 56.400 -0.041 0.000 0.938 85 E CB 0.699 30.373 29.700 -0.043 0.000 0.933 85 E HN 0.266 nan 8.360 nan 0.000 0.453 86 V N 5.601 125.518 119.914 0.005 0.000 2.498 86 V HA 0.302 4.423 4.120 0.003 0.000 0.283 86 V C -2.290 173.875 176.094 0.119 0.000 1.015 86 V CA -1.469 60.907 62.300 0.126 0.000 0.867 86 V CB 1.493 33.487 31.823 0.284 0.000 1.025 86 V HN 0.629 nan 8.190 nan 0.000 0.441 87 P HA 0.472 nan 4.420 nan 0.000 0.282 87 P C -0.099 177.264 177.300 0.106 0.000 1.259 87 P CA -0.426 62.725 63.100 0.086 0.000 0.826 87 P CB 0.517 32.248 31.700 0.052 0.000 1.064 88 E N -0.855 119.403 120.200 0.097 0.000 2.246 88 E HA -0.185 4.167 4.350 0.003 0.000 0.211 88 E C -0.808 175.853 176.600 0.101 0.000 1.278 88 E CA -0.096 56.356 56.400 0.086 0.000 0.694 88 E CB -2.057 27.681 29.700 0.063 0.000 1.166 88 E HN 0.117 nan 8.360 nan 0.000 0.370 89 V N 1.273 121.263 119.914 0.127 0.000 2.763 89 V HA 0.249 4.370 4.120 0.003 0.000 0.306 89 V C 0.592 176.720 176.094 0.057 0.000 1.059 89 V CA 1.180 63.541 62.300 0.102 0.000 1.138 89 V CB 1.558 33.425 31.823 0.073 0.000 0.940 89 V HN 0.593 nan 8.190 nan 0.000 0.489 90 T N 4.371 118.949 114.554 0.040 0.000 2.918 90 T HA 0.372 4.723 4.350 0.003 0.000 0.286 90 T C -0.563 174.152 174.700 0.026 0.000 1.026 90 T CA -0.245 61.874 62.100 0.032 0.000 1.031 90 T CB 1.526 70.412 68.868 0.030 0.000 1.046 90 T HN 0.878 nan 8.240 nan 0.000 0.479 91 V N 4.312 124.254 119.914 0.047 0.000 2.313 91 V HA 0.718 4.840 4.120 0.003 0.000 0.252 91 V C -0.116 176.046 176.094 0.112 0.000 1.112 91 V CA 0.528 62.887 62.300 0.099 0.000 0.984 91 V CB -1.179 30.706 31.823 0.102 0.000 1.157 91 V HN 1.084 nan 8.190 nan 0.000 0.493 92 A N 6.781 129.633 122.820 0.053 0.000 2.601 92 A HA 0.845 5.166 4.320 0.003 0.000 0.291 92 A C -3.199 174.114 177.584 -0.452 0.000 1.075 92 A CA -1.347 50.560 52.037 -0.217 0.000 0.671 92 A CB 1.429 20.346 19.000 -0.138 0.000 1.277 92 A HN 0.542 nan 8.150 nan 0.000 0.417 93 P HA 0.315 nan 4.420 nan 0.000 0.265 93 P C -0.720 176.378 177.300 -0.338 0.000 1.187 93 P CA 0.154 62.933 63.100 -0.535 0.000 0.766 93 P CB 0.512 32.047 31.700 -0.275 0.000 0.820 94 V N 3.276 122.893 119.914 -0.494 0.000 2.680 94 V HA 0.310 4.431 4.120 0.003 0.000 0.309 94 V C -0.124 175.705 176.094 -0.442 0.000 1.052 94 V CA -0.520 61.516 62.300 -0.441 0.000 0.908 94 V CB 1.725 33.194 31.823 -0.590 0.000 1.001 94 V HN 0.621 nan 8.190 nan 0.000 0.431 95 H N 5.561 124.366 119.070 -0.441 0.000 2.466 95 H HA 0.663 5.220 4.556 0.003 0.000 0.338 95 H C -1.057 174.031 175.328 -0.400 0.000 1.091 95 H CA -0.491 55.180 56.048 -0.629 0.000 1.207 95 H CB 1.822 31.161 29.762 -0.705 0.000 1.466 95 H HN 0.756 nan 8.280 nan 0.000 0.493 96 I N 2.101 122.168 120.570 -0.837 0.000 2.689 96 I HA 0.479 4.651 4.170 0.003 0.000 0.299 96 I C -1.183 174.449 176.117 -0.809 0.000 1.059 96 I CA -0.779 60.094 61.300 -0.712 0.000 1.055 96 I CB 1.997 39.625 38.000 -0.620 0.000 1.243 96 I HN 0.391 nan 8.210 nan 0.000 0.425 97 c N 3.150 121.357 118.600 -0.654 0.000 2.498 97 c HA 0.823 5.395 4.570 0.003 0.000 0.316 97 c C 0.121 173.852 174.090 -0.598 0.000 1.209 97 c CA -0.086 55.913 56.329 -0.550 0.000 1.518 97 c CB 1.774 43.977 42.510 -0.512 0.000 2.147 97 c HN 0.896 nan 8.230 nan 0.000 0.483 98 T N 1.953 116.207 114.554 -0.501 0.000 2.933 98 T HA 0.787 5.138 4.350 0.003 0.000 0.305 98 T C -0.825 173.712 174.700 -0.272 0.000 1.092 98 T CA -0.179 61.607 62.100 -0.522 0.000 1.008 98 T CB 1.194 69.653 68.868 -0.682 0.000 1.102 98 T HN 0.992 nan 8.240 nan 0.000 0.469 99 S N 3.310 118.842 115.700 -0.279 0.000 2.588 99 S HA 0.839 5.310 4.470 0.003 0.000 0.275 99 S C -1.781 172.716 174.600 -0.172 0.000 1.130 99 S CA -0.937 57.117 58.200 -0.244 0.000 0.855 99 S CB 1.769 64.843 63.200 -0.210 0.000 1.116 99 S HN 0.933 nan 8.310 nan 0.000 0.472 100 W N 1.432 122.388 121.300 -0.574 0.000 3.256 100 W HA 0.657 5.319 4.660 0.003 0.000 0.324 100 W C -1.796 174.564 176.519 -0.264 0.000 1.196 100 W CA -0.364 56.770 57.345 -0.351 0.000 1.206 100 W CB 1.369 30.619 29.460 -0.349 0.000 1.385 100 W HN 0.952 nan 8.180 nan 0.000 0.522 101 E N 3.764 123.366 120.200 -0.997 0.000 2.218 101 E HA 0.239 4.590 4.350 0.003 0.000 0.263 101 E C 0.179 175.983 176.600 -1.328 0.000 0.879 101 E CA -0.125 55.683 56.400 -0.986 0.000 0.762 101 E CB 2.422 31.858 29.700 -0.439 0.000 1.166 101 E HN 0.471 nan 8.360 nan 0.000 0.415 102 S N 3.523 118.409 115.700 -1.357 0.000 2.356 102 S HA -0.204 4.267 4.470 0.003 0.000 0.223 102 S C 1.899 176.337 174.600 -0.270 0.000 1.032 102 S CA 1.874 59.666 58.200 -0.680 0.000 1.005 102 S CB -0.220 62.850 63.200 -0.217 0.000 0.867 102 S HN 0.644 nan 8.310 nan 0.000 0.449 103 A N 0.758 123.441 122.820 -0.229 0.000 1.958 103 A HA -0.135 4.187 4.320 0.003 0.000 0.221 103 A C 2.398 179.924 177.584 -0.096 0.000 1.178 103 A CA 2.706 54.673 52.037 -0.116 0.000 0.642 103 A CB -0.856 18.085 19.000 -0.099 0.000 0.816 103 A HN 0.895 nan 8.150 nan 0.000 0.453 104 S N -4.130 111.485 115.700 -0.142 0.000 2.554 104 S HA 0.433 4.904 4.470 0.003 0.000 0.227 104 S C 1.469 176.031 174.600 -0.062 0.000 1.050 104 S CA 1.111 59.259 58.200 -0.087 0.000 0.927 104 S CB 0.199 63.346 63.200 -0.088 0.000 0.859 104 S HN 2.012 nan 8.310 nan 0.000 0.494 105 G N 1.588 110.317 108.800 -0.118 0.000 2.159 105 G HA2 -0.223 3.738 3.960 0.003 0.000 0.256 105 G HA3 -0.223 3.738 3.960 0.003 0.000 0.256 105 G C 0.003 174.929 174.900 0.044 0.000 0.977 105 G CA 0.205 45.313 45.100 0.014 0.000 0.652 105 G HN 0.596 nan 8.290 nan 0.000 0.531 106 I N 1.515 122.055 120.570 -0.050 0.000 2.452 106 I HA 0.365 4.537 4.170 0.003 0.000 0.287 106 I C 1.062 177.215 176.117 0.060 0.000 1.079 106 I CA -0.358 60.948 61.300 0.010 0.000 1.387 106 I CB 1.097 39.080 38.000 -0.028 0.000 1.404 106 I HN 0.186 nan 8.210 nan 0.000 0.522 107 V N 3.784 123.805 119.914 0.178 0.000 2.547 107 V HA 0.584 4.706 4.120 0.003 0.000 0.299 107 V C -0.388 175.779 176.094 0.121 0.000 1.040 107 V CA -0.531 61.893 62.300 0.207 0.000 0.913 107 V CB 1.769 33.838 31.823 0.410 0.000 0.992 107 V HN 0.733 nan 8.190 nan 0.000 0.449 108 E N 3.233 123.437 120.200 0.007 0.000 2.227 108 E HA 0.589 4.941 4.350 0.003 0.000 0.268 108 E C -1.862 174.628 176.600 -0.183 0.000 0.907 108 E CA -0.475 55.903 56.400 -0.036 0.000 0.786 108 E CB 2.887 32.657 29.700 0.117 0.000 1.191 108 E HN 0.740 nan 8.360 nan 0.000 0.411 109 F N 2.209 121.804 119.950 -0.591 0.000 2.539 109 F HA 0.388 4.917 4.527 0.003 0.000 0.328 109 F C -1.705 173.724 175.800 -0.619 0.000 1.148 109 F CA -0.606 56.925 58.000 -0.780 0.000 0.940 109 F CB 0.922 38.902 39.000 -1.700 0.000 1.194 109 F HN 0.417 nan 8.300 nan 0.000 0.438 110 W N 6.178 127.071 121.300 -0.679 0.000 2.475 110 W HA 0.685 5.346 4.660 0.003 0.000 0.317 110 W C -1.356 174.862 176.519 -0.502 0.000 1.046 110 W CA -1.053 56.009 57.345 -0.472 0.000 1.215 110 W CB 1.700 30.908 29.460 -0.420 0.000 1.335 110 W HN 0.163 nan 8.180 nan 0.000 0.471 111 V N 4.348 124.168 119.914 -0.157 0.000 2.357 111 V HA 0.189 4.311 4.120 0.003 0.000 0.284 111 V C -0.130 175.848 176.094 -0.193 0.000 1.018 111 V CA -0.967 61.234 62.300 -0.165 0.000 0.841 111 V CB 1.344 33.138 31.823 -0.047 0.000 0.991 111 V HN 0.664 nan 8.190 nan 0.000 0.437 112 D N 4.480 124.722 120.400 -0.262 0.000 2.708 112 D HA -0.204 4.437 4.640 0.003 0.000 0.236 112 D C 1.328 176.988 176.300 -1.066 0.000 1.146 112 D CA 1.686 55.390 54.000 -0.492 0.000 0.662 112 D CB -0.984 39.708 40.800 -0.180 0.000 1.059 112 D HN 1.397 nan 8.370 nan 0.000 0.428 113 G N -1.095 107.135 108.800 -0.950 0.000 2.199 113 G HA2 -0.327 3.635 3.960 0.003 0.000 0.254 113 G HA3 -0.327 3.635 3.960 0.003 0.000 0.254 113 G C 0.199 175.067 174.900 -0.054 0.000 0.982 113 G CA 0.536 45.215 45.100 -0.702 0.000 0.632 113 G HN 0.331 nan 8.290 nan 0.000 0.529 114 K N 1.261 121.610 120.400 -0.085 0.000 2.235 114 K HA 0.518 4.840 4.320 0.003 0.000 0.266 114 K C -2.770 173.640 176.600 -0.316 0.000 0.980 114 K CA -2.091 54.136 56.287 -0.099 0.000 0.849 114 K CB 2.440 34.865 32.500 -0.124 0.000 1.098 114 K HN 0.119 nan 8.250 nan 0.000 0.445 115 P HA 0.232 nan 4.420 nan 0.000 0.280 115 P C -0.177 176.719 177.300 -0.674 0.000 1.244 115 P CA -0.478 61.788 63.100 -1.389 0.000 0.784 115 P CB 0.727 31.367 31.700 -1.767 0.000 0.913 116 R N 1.533 121.697 120.500 -0.560 0.000 2.583 116 R HA 0.323 4.664 4.340 0.003 0.000 0.268 116 R C 0.281 176.454 176.300 -0.212 0.000 1.101 116 R CA -1.087 54.857 56.100 -0.261 0.000 1.180 116 R CB 0.142 30.338 30.300 -0.174 0.000 1.128 116 R HN 0.294 nan 8.270 nan 0.000 0.568 117 V N 1.615 121.505 119.914 -0.041 0.000 3.139 117 V HA -0.002 4.119 4.120 0.003 0.000 0.307 117 V C 0.612 176.733 176.094 0.046 0.000 1.095 117 V CA 0.223 62.509 62.300 -0.024 0.000 1.160 117 V CB 0.442 32.268 31.823 0.004 0.000 1.003 117 V HN 0.545 nan 8.190 nan 0.000 0.489 118 R N 4.080 124.585 120.500 0.008 0.000 2.539 118 R HA 0.470 4.812 4.340 0.003 0.000 0.275 118 R C -0.480 175.867 176.300 0.077 0.000 1.077 118 R CA -0.260 55.870 56.100 0.050 0.000 1.097 118 R CB 0.780 31.087 30.300 0.011 0.000 1.018 118 R HN 0.680 nan 8.270 nan 0.000 0.483 119 K N 0.091 120.563 120.400 0.120 0.000 2.399 119 K HA 0.383 4.704 4.320 0.003 0.000 0.260 119 K C -0.957 175.700 176.600 0.095 0.000 1.049 119 K CA -0.805 55.525 56.287 0.072 0.000 0.890 119 K CB 2.146 34.647 32.500 0.002 0.000 1.430 119 K HN 0.344 nan 8.250 nan 0.000 0.459 120 S N 0.762 116.505 115.700 0.072 0.000 2.482 120 S HA 0.708 5.180 4.470 0.003 0.000 0.303 120 S C -1.764 172.915 174.600 0.131 0.000 1.091 120 S CA -0.666 57.592 58.200 0.097 0.000 1.057 120 S CB 0.532 63.765 63.200 0.056 0.000 1.031 120 S HN 0.401 nan 8.310 nan 0.000 0.485 121 L N 4.639 125.990 121.223 0.214 0.000 2.614 121 L HA 0.520 4.862 4.340 0.003 0.000 0.264 121 L C -0.794 176.279 176.870 0.339 0.000 0.940 121 L CA -0.031 54.944 54.840 0.225 0.000 0.903 121 L CB 1.399 43.611 42.059 0.257 0.000 1.306 121 L HN 0.749 nan 8.230 nan 0.000 0.410 122 K N 2.775 123.295 120.400 0.199 0.000 3.257 122 K HA -0.220 4.102 4.320 0.003 0.000 0.270 122 K C -0.040 176.829 176.600 0.448 0.000 0.984 122 K CA 0.740 57.173 56.287 0.243 0.000 0.739 122 K CB -0.795 31.720 32.500 0.025 0.000 1.351 122 K HN 0.749 nan 8.250 nan 0.000 0.463 123 K N 0.240 120.809 120.400 0.281 0.000 2.451 123 K HA 0.115 4.437 4.320 0.003 0.000 0.280 123 K C 1.298 178.036 176.600 0.230 0.000 1.020 123 K CA 1.346 57.758 56.287 0.209 0.000 1.008 123 K CB 0.125 32.690 32.500 0.109 0.000 0.917 123 K HN 0.518 nan 8.250 nan 0.000 0.478 124 G N 2.815 111.740 108.800 0.209 0.000 2.205 124 G HA2 -0.342 3.620 3.960 0.003 0.000 0.261 124 G HA3 -0.342 3.620 3.960 0.003 0.000 0.261 124 G C -0.062 175.008 174.900 0.284 0.000 0.980 124 G CA 0.505 45.719 45.100 0.191 0.000 0.632 124 G HN 0.729 nan 8.290 nan 0.000 0.533 125 Y N 1.659 122.142 120.300 0.306 0.000 2.385 125 Y HA 0.492 5.044 4.550 0.003 0.000 0.346 125 Y C 0.590 176.722 175.900 0.385 0.000 1.270 125 Y CA 1.228 59.507 58.100 0.298 0.000 1.472 125 Y CB 0.979 39.597 38.460 0.263 0.000 1.354 125 Y HN 0.087 nan 8.280 nan 0.000 0.611 126 T N 4.084 118.433 114.554 -0.343 0.000 2.881 126 T HA 0.364 4.716 4.350 0.003 0.000 0.291 126 T C -1.268 173.305 174.700 -0.213 0.000 0.990 126 T CA -0.631 61.428 62.100 -0.068 0.000 0.976 126 T CB 0.910 69.742 68.868 -0.060 0.000 0.970 126 T HN 0.446 nan 8.240 nan 0.000 0.438 127 V N 3.331 123.348 119.914 0.172 0.000 2.530 127 V HA 0.507 4.629 4.120 0.003 0.000 0.282 127 V C 1.248 177.443 176.094 0.168 0.000 1.048 127 V CA -0.389 62.021 62.300 0.184 0.000 0.997 127 V CB 1.224 33.134 31.823 0.144 0.000 0.987 127 V HN 1.020 nan 8.190 nan 0.000 0.477 128 G N 3.173 112.082 108.800 0.181 0.000 2.544 128 G HA2 0.402 4.364 3.960 0.003 0.000 0.242 128 G HA3 0.402 4.364 3.960 0.003 0.000 0.242 128 G C 0.777 175.825 174.900 0.246 0.000 1.247 128 G CA 0.231 45.435 45.100 0.174 0.000 0.840 128 G HN 1.039 nan 8.290 nan 0.000 0.578 129 A N 0.611 123.538 122.820 0.178 0.000 2.169 129 A HA 0.270 4.592 4.320 0.003 0.000 0.210 129 A C 1.171 178.837 177.584 0.138 0.000 1.168 129 A CA 0.185 52.333 52.037 0.185 0.000 0.813 129 A CB 0.084 19.172 19.000 0.147 0.000 0.861 129 A HN 0.609 nan 8.150 nan 0.000 0.481 130 E N 1.257 121.523 120.200 0.111 0.000 1.861 130 E HA 0.484 4.836 4.350 0.003 0.000 0.263 130 E C -0.589 176.115 176.600 0.172 0.000 1.137 130 E CA -0.291 56.170 56.400 0.102 0.000 0.944 130 E CB 0.097 29.815 29.700 0.031 0.000 1.092 130 E HN 0.423 nan 8.360 nan 0.000 0.420 131 A N 2.926 125.795 122.820 0.081 0.000 2.380 131 A HA 0.465 4.787 4.320 0.003 0.000 0.315 131 A C -0.654 176.769 177.584 -0.269 0.000 1.101 131 A CA -0.688 51.256 52.037 -0.155 0.000 0.771 131 A CB 2.084 20.590 19.000 -0.823 0.000 1.287 131 A HN 0.381 nan 8.150 nan 0.000 0.436 132 S N 1.557 116.912 115.700 -0.576 0.000 2.448 132 S HA 0.592 5.064 4.470 0.003 0.000 0.320 132 S C -0.674 173.618 174.600 -0.513 0.000 1.071 132 S CA -0.452 57.345 58.200 -0.673 0.000 1.113 132 S CB -0.487 62.042 63.200 -1.119 0.000 0.972 132 S HN 0.449 nan 8.310 nan 0.000 0.465 133 I N 6.232 126.575 120.570 -0.378 0.000 2.330 133 I HA 0.478 4.650 4.170 0.003 0.000 0.289 133 I C -0.441 175.532 176.117 -0.241 0.000 1.001 133 I CA -0.459 60.629 61.300 -0.353 0.000 1.193 133 I CB 1.234 39.095 38.000 -0.232 0.000 1.345 133 I HN 0.491 nan 8.210 nan 0.000 0.461 134 I N 6.824 127.221 120.570 -0.288 0.000 2.466 134 I HA 0.320 4.491 4.170 0.003 0.000 0.289 134 I C -1.009 175.011 176.117 -0.163 0.000 1.026 134 I CA -0.842 60.358 61.300 -0.167 0.000 1.078 134 I CB 2.246 40.134 38.000 -0.187 0.000 1.249 134 I HN 0.264 nan 8.210 nan 0.000 0.429 135 L N 5.017 126.217 121.223 -0.038 0.000 2.289 135 L HA 0.646 4.988 4.340 0.003 0.000 0.285 135 L C 0.950 177.720 176.870 -0.168 0.000 1.049 135 L CA 0.243 55.079 54.840 -0.007 0.000 0.804 135 L CB 0.941 43.123 42.059 0.205 0.000 1.195 135 L HN 0.896 nan 8.230 nan 0.000 0.428 136 G N 1.492 110.043 108.800 -0.414 0.000 2.238 136 G HA2 -0.146 3.816 3.960 0.003 0.000 0.217 136 G HA3 -0.146 3.816 3.960 0.003 0.000 0.217 136 G C 0.231 174.836 174.900 -0.491 0.000 0.996 136 G CA -0.376 44.216 45.100 -0.847 0.000 0.632 136 G HN 0.459 nan 8.290 nan 0.000 0.503 137 Q N -0.249 119.313 119.800 -0.396 0.000 2.456 137 Q HA 0.548 4.890 4.340 0.003 0.000 0.284 137 Q C -1.431 174.447 176.000 -0.203 0.000 1.061 137 Q CA -0.766 54.792 55.803 -0.407 0.000 0.799 137 Q CB 1.957 30.056 28.738 -1.065 0.000 1.445 137 Q HN 0.248 nan 8.270 nan 0.000 0.411 138 E N 1.762 121.955 120.200 -0.011 0.000 2.134 138 E HA 0.203 4.555 4.350 0.003 0.000 0.278 138 E C -1.023 175.680 176.600 0.171 0.000 0.959 138 E CA -0.349 56.109 56.400 0.097 0.000 0.783 138 E CB 0.998 30.809 29.700 0.185 0.000 1.095 138 E HN 0.429 nan 8.360 nan 0.000 0.399 139 Q N 2.896 122.764 119.800 0.113 0.000 2.296 139 Q HA 0.114 4.456 4.340 0.003 0.000 0.262 139 Q C -0.237 175.768 176.000 0.007 0.000 0.981 139 Q CA -0.067 55.789 55.803 0.089 0.000 0.905 139 Q CB 0.941 29.677 28.738 -0.003 0.000 1.186 139 Q HN 0.362 nan 8.270 nan 0.000 0.399 140 D N 0.175 120.553 120.400 -0.036 0.000 2.407 140 D HA 0.050 4.692 4.640 0.003 0.000 0.208 140 D C -0.073 176.191 176.300 -0.060 0.000 1.083 140 D CA 0.438 54.408 54.000 -0.050 0.000 0.844 140 D CB 0.711 41.480 40.800 -0.051 0.000 0.967 140 D HN 0.474 nan 8.370 nan 0.000 0.506 141 S N -0.894 114.753 115.700 -0.087 0.000 2.607 141 S HA 0.396 4.868 4.470 0.003 0.000 0.273 141 S C -0.631 173.955 174.600 -0.024 0.000 1.148 141 S CA -0.913 57.259 58.200 -0.047 0.000 0.833 141 S CB 1.140 64.294 63.200 -0.076 0.000 1.130 141 S HN -0.055 nan 8.310 nan 0.000 0.470 142 F N 2.380 122.271 119.950 -0.099 0.000 2.484 142 F HA 0.422 4.950 4.527 0.003 0.000 0.355 142 F C 1.522 177.257 175.800 -0.109 0.000 1.170 142 F CA 1.490 59.435 58.000 -0.092 0.000 1.025 142 F CB -0.786 38.171 39.000 -0.072 0.000 1.107 142 F HN 1.272 nan 8.300 nan 0.000 0.589 143 G N 2.844 111.399 108.800 -0.408 0.000 2.157 143 G HA2 0.017 3.978 3.960 0.003 0.000 0.239 143 G HA3 0.017 3.978 3.960 0.003 0.000 0.239 143 G C 0.229 174.926 174.900 -0.338 0.000 0.982 143 G CA -0.234 44.653 45.100 -0.355 0.000 0.650 143 G HN 1.498 nan 8.290 nan 0.000 0.527 144 G N -1.009 107.497 108.800 -0.489 0.000 2.510 144 G HA2 0.569 4.531 3.960 0.003 0.000 0.277 144 G HA3 0.569 4.531 3.960 0.003 0.000 0.277 144 G C -0.116 174.204 174.900 -0.967 0.000 1.223 144 G CA 0.440 44.896 45.100 -1.073 0.000 0.887 144 G HN 1.241 nan 8.290 nan 0.000 0.485 145 N N -0.564 117.644 118.700 -0.820 0.000 2.708 145 N HA -0.150 4.592 4.740 0.003 0.000 0.255 145 N C -0.585 174.749 175.510 -0.292 0.000 1.046 145 N CA 0.366 53.161 53.050 -0.425 0.000 0.715 145 N CB -0.956 37.396 38.487 -0.225 0.000 0.895 145 N HN 0.370 nan 8.380 nan 0.000 0.545 146 F N 0.998 120.901 119.950 -0.078 0.000 2.418 146 F HA 0.298 4.826 4.527 0.002 0.000 0.341 146 F C 1.319 177.106 175.800 -0.021 0.000 1.120 146 F CA -0.630 57.331 58.000 -0.065 0.000 1.232 146 F CB 0.564 39.517 39.000 -0.078 0.000 1.175 146 F HN 0.026 nan 8.300 nan 0.000 0.569 147 E N 0.492 120.811 120.200 0.199 0.000 2.171 147 E HA 0.333 4.685 4.350 0.003 0.000 0.271 147 E C 0.790 177.466 176.600 0.126 0.000 0.916 147 E CA -0.433 56.045 56.400 0.129 0.000 0.774 147 E CB 1.732 31.492 29.700 0.099 0.000 1.128 147 E HN 0.851 nan 8.360 nan 0.000 0.403 148 G N 1.588 110.451 108.800 0.106 0.000 2.443 148 G HA2 -0.243 3.719 3.960 0.003 0.000 0.219 148 G HA3 -0.243 3.719 3.960 0.003 0.000 0.219 148 G C 1.381 176.332 174.900 0.085 0.000 1.131 148 G CA 0.745 45.898 45.100 0.088 0.000 0.775 148 G HN 0.519 nan 8.290 nan 0.000 0.547 149 S N -0.747 115.009 115.700 0.095 0.000 2.660 149 S HA 0.113 4.584 4.470 0.003 0.000 0.223 149 S C 1.458 176.146 174.600 0.146 0.000 0.963 149 S CA 0.463 58.726 58.200 0.106 0.000 0.932 149 S CB 0.123 63.381 63.200 0.097 0.000 0.775 149 S HN 0.508 nan 8.310 nan 0.000 0.531 150 Q N 1.199 121.090 119.800 0.152 0.000 2.118 150 Q HA 0.211 4.552 4.340 0.003 0.000 0.219 150 Q C -0.152 175.928 176.000 0.133 0.000 0.794 150 Q CA -0.187 55.743 55.803 0.212 0.000 1.035 150 Q CB 1.210 30.134 28.738 0.309 0.000 1.177 150 Q HN 0.680 nan 8.270 nan 0.000 0.478 151 S N 0.195 115.934 115.700 0.065 0.000 2.614 151 S HA 0.402 4.873 4.470 0.003 0.000 0.265 151 S C -0.194 174.371 174.600 -0.057 0.000 1.303 151 S CA -0.743 57.440 58.200 -0.028 0.000 1.000 151 S CB 1.222 64.400 63.200 -0.035 0.000 0.935 151 S HN 0.253 nan 8.310 nan 0.000 0.551 152 L N 2.260 123.370 121.223 -0.189 0.000 2.264 152 L HA 0.590 4.932 4.340 0.003 0.000 0.289 152 L C -1.117 175.641 176.870 -0.186 0.000 1.044 152 L CA -0.349 54.351 54.840 -0.234 0.000 0.807 152 L CB 1.132 43.012 42.059 -0.299 0.000 1.192 152 L HN 0.608 nan 8.230 nan 0.000 0.425 153 V N 6.443 126.276 119.914 -0.135 0.000 2.334 153 V HA 0.946 5.068 4.120 0.003 0.000 0.281 153 V C 0.564 176.650 176.094 -0.013 0.000 1.016 153 V CA 0.407 62.697 62.300 -0.016 0.000 0.832 153 V CB 0.059 31.867 31.823 -0.026 0.000 0.999 153 V HN 1.100 nan 8.190 nan 0.000 0.439 154 G N 4.822 113.698 108.800 0.127 0.000 2.347 154 G HA2 0.117 4.078 3.960 0.003 0.000 0.224 154 G HA3 0.117 4.078 3.960 0.003 0.000 0.224 154 G C -1.923 173.172 174.900 0.324 0.000 1.318 154 G CA -0.644 44.532 45.100 0.126 0.000 1.016 154 G HN 0.529 nan 8.290 nan 0.000 0.469 155 D N -0.157 120.474 120.400 0.385 0.000 2.340 155 D HA 0.774 5.416 4.640 0.003 0.000 0.240 155 D C -0.382 176.323 176.300 0.674 0.000 1.001 155 D CA -0.094 54.220 54.000 0.523 0.000 0.888 155 D CB 2.459 43.536 40.800 0.461 0.000 1.310 155 D HN 0.692 nan 8.370 nan 0.000 0.474 156 I N -0.084 120.912 120.570 0.711 0.000 2.692 156 I HA 0.752 4.924 4.170 0.003 0.000 0.293 156 I C -0.871 175.589 176.117 0.572 0.000 1.200 156 I CA -0.189 61.496 61.300 0.642 0.000 1.036 156 I CB 1.630 39.939 38.000 0.516 0.000 1.258 156 I HN 0.507 nan 8.210 nan 0.000 0.421 157 G N 3.434 112.446 108.800 0.352 0.000 2.619 157 G HA2 0.221 4.183 3.960 0.003 0.000 0.305 157 G HA3 0.221 4.183 3.960 0.003 0.000 0.305 157 G C -0.893 173.597 174.900 -0.682 0.000 1.330 157 G CA -0.650 44.349 45.100 -0.168 0.000 0.789 157 G HN 0.660 nan 8.290 nan 0.000 0.487 158 N N -1.226 116.525 118.700 -1.583 0.000 2.716 158 N HA -0.155 4.587 4.740 0.003 0.000 0.250 158 N C 0.262 175.427 175.510 -0.574 0.000 1.033 158 N CA 0.989 53.429 53.050 -1.017 0.000 0.727 158 N CB -1.068 37.356 38.487 -0.104 0.000 0.950 158 N HN 0.558 nan 8.380 nan 0.000 0.541 159 V N 0.989 120.481 119.914 -0.704 0.000 2.455 159 V HA 0.248 4.369 4.120 0.003 0.000 0.273 159 V C 0.666 176.867 176.094 0.178 0.000 1.045 159 V CA -0.232 62.038 62.300 -0.050 0.000 0.976 159 V CB 1.160 33.127 31.823 0.240 0.000 0.993 159 V HN 0.222 nan 8.190 nan 0.000 0.475 160 N N 4.939 123.679 118.700 0.067 0.000 2.277 160 N HA 0.634 5.375 4.740 0.003 0.000 0.286 160 N C -1.095 174.319 175.510 -0.160 0.000 1.140 160 N CA -0.652 52.363 53.050 -0.058 0.000 0.799 160 N CB 2.918 41.326 38.487 -0.131 0.000 1.596 160 N HN 0.619 nan 8.380 nan 0.000 0.473 161 M N 1.275 120.689 119.600 -0.311 0.000 2.386 161 M HA 0.481 4.962 4.480 0.003 0.000 0.293 161 M C -1.821 174.360 176.300 -0.199 0.000 1.120 161 M CA -0.557 54.699 55.300 -0.073 0.000 0.909 161 M CB 2.398 35.051 32.600 0.088 0.000 1.661 161 M HN 0.484 nan 8.290 nan 0.000 0.452 162 W N 2.221 123.499 121.300 -0.038 0.000 2.719 162 W HA 0.291 4.953 4.660 0.002 0.000 0.352 162 W C 0.040 176.562 176.519 0.005 0.000 1.085 162 W CA -0.556 56.719 57.345 -0.117 0.000 1.187 162 W CB 1.494 30.598 29.460 -0.593 0.000 1.417 162 W HN 0.707 nan 8.180 nan 0.000 0.557 163 D N -0.093 120.516 120.400 0.347 0.000 2.336 163 D HA 0.076 4.717 4.640 0.003 0.000 0.228 163 D C -0.256 176.307 176.300 0.439 0.000 1.120 163 D CA 0.082 54.314 54.000 0.387 0.000 0.839 163 D CB -0.575 40.438 40.800 0.355 0.000 0.932 163 D HN 0.140 nan 8.370 nan 0.000 0.509 164 F N -2.320 117.784 119.950 0.257 0.000 2.692 164 F HA 0.656 5.185 4.527 0.003 0.000 0.320 164 F C -0.987 174.836 175.800 0.037 0.000 1.123 164 F CA -1.853 56.220 58.000 0.120 0.000 0.961 164 F CB 0.821 39.871 39.000 0.082 0.000 1.383 164 F HN -0.312 nan 8.300 nan 0.000 0.483 165 V N 3.224 123.214 119.914 0.127 0.000 2.432 165 V HA 0.218 4.340 4.120 0.003 0.000 0.271 165 V C -0.046 175.985 176.094 -0.105 0.000 1.046 165 V CA -0.443 61.810 62.300 -0.079 0.000 0.945 165 V CB 0.665 32.453 31.823 -0.059 0.000 0.992 165 V HN 0.530 nan 8.190 nan 0.000 0.471 166 L N 5.418 126.401 121.223 -0.399 0.000 2.453 166 L HA 0.198 4.539 4.340 0.003 0.000 0.272 166 L C 0.977 177.673 176.870 -0.289 0.000 1.182 166 L CA 0.828 55.398 54.840 -0.451 0.000 0.858 166 L CB 1.104 42.685 42.059 -0.798 0.000 1.120 166 L HN 0.919 nan 8.230 nan 0.000 0.474 167 S N 4.125 119.704 115.700 -0.201 0.000 2.593 167 S HA 0.333 4.805 4.470 0.003 0.000 0.269 167 S C -1.799 172.653 174.600 -0.247 0.000 1.334 167 S CA -0.963 57.149 58.200 -0.146 0.000 1.015 167 S CB 0.623 63.774 63.200 -0.082 0.000 0.912 167 S HN 0.520 nan 8.310 nan 0.000 0.541 168 P HA -0.095 nan 4.420 nan 0.000 0.216 168 P C 0.788 177.942 177.300 -0.243 0.000 1.150 168 P CA 1.235 64.221 63.100 -0.190 0.000 0.837 168 P CB -0.027 31.762 31.700 0.149 0.000 0.786 169 D N -0.431 119.885 120.400 -0.140 0.000 2.117 169 D HA -0.144 4.497 4.640 0.003 0.000 0.198 169 D C 1.826 178.025 176.300 -0.169 0.000 0.982 169 D CA 1.103 55.034 54.000 -0.115 0.000 0.828 169 D CB -0.303 40.461 40.800 -0.060 0.000 0.967 169 D HN 0.345 nan 8.370 nan 0.000 0.464 170 E N 0.521 120.592 120.200 -0.215 0.000 2.072 170 E HA -0.086 4.266 4.350 0.003 0.000 0.191 170 E C 2.374 178.743 176.600 -0.386 0.000 0.985 170 E CA 0.397 56.646 56.400 -0.251 0.000 0.801 170 E CB 0.023 29.563 29.700 -0.266 0.000 0.750 170 E HN 0.267 nan 8.360 nan 0.000 0.452 171 I N 1.614 121.851 120.570 -0.555 0.000 2.286 171 I HA -0.275 3.896 4.170 0.003 0.000 0.248 171 I C 2.492 178.318 176.117 -0.485 0.000 1.115 171 I CA 0.731 61.604 61.300 -0.711 0.000 1.392 171 I CB -0.315 36.923 38.000 -1.269 0.000 1.065 171 I HN 0.209 nan 8.210 nan 0.000 0.418 172 N N 0.644 119.119 118.700 -0.376 0.000 2.084 172 N HA -0.221 4.520 4.740 0.003 0.000 0.190 172 N C 1.974 177.433 175.510 -0.085 0.000 1.030 172 N CA 2.385 55.341 53.050 -0.157 0.000 0.849 172 N CB -0.018 38.419 38.487 -0.084 0.000 1.012 172 N HN 0.414 nan 8.380 nan 0.000 0.423 173 T N -0.683 113.810 114.554 -0.101 0.000 2.833 173 T HA -0.047 4.304 4.350 0.003 0.000 0.269 173 T C 2.184 176.865 174.700 -0.032 0.000 1.054 173 T CA 0.767 62.845 62.100 -0.037 0.000 1.135 173 T CB -0.434 68.436 68.868 0.004 0.000 0.869 173 T HN 0.203 nan 8.240 nan 0.000 0.466 174 I N -0.370 120.111 120.570 -0.148 0.000 2.252 174 I HA -0.053 4.119 4.170 0.003 0.000 0.245 174 I C 2.438 178.453 176.117 -0.171 0.000 1.102 174 I CA 1.548 62.708 61.300 -0.233 0.000 1.385 174 I CB -0.434 37.272 38.000 -0.490 0.000 1.064 174 I HN 0.221 nan 8.210 nan 0.000 0.414 175 Y N 1.070 121.161 120.300 -0.348 0.000 2.181 175 Y HA -0.190 4.361 4.550 0.003 0.000 0.288 175 Y C 2.158 177.910 175.900 -0.246 0.000 1.146 175 Y CA 1.439 59.262 58.100 -0.462 0.000 1.164 175 Y CB -0.057 38.179 38.460 -0.372 0.000 0.982 175 Y HN -0.009 nan 8.280 nan 0.000 0.515 176 L N -0.348 120.729 121.223 -0.243 0.000 2.478 176 L HA 0.145 4.486 4.340 0.003 0.000 0.223 176 L C 1.990 178.769 176.870 -0.151 0.000 1.140 176 L CA 1.615 56.307 54.840 -0.245 0.000 0.842 176 L CB -1.220 40.788 42.059 -0.085 0.000 0.953 176 L HN 0.605 nan 8.230 nan 0.000 0.452 177 G N -1.661 107.097 108.800 -0.071 0.000 2.218 177 G HA2 -0.201 3.761 3.960 0.003 0.000 0.216 177 G HA3 -0.201 3.761 3.960 0.003 0.000 0.216 177 G C 0.881 175.844 174.900 0.106 0.000 0.994 177 G CA 0.047 45.165 45.100 0.031 0.000 0.637 177 G HN 0.612 nan 8.290 nan 0.000 0.505 178 G N 0.769 109.629 108.800 0.099 0.000 2.846 178 G HA2 0.402 4.363 3.960 0.003 0.000 0.257 178 G HA3 0.402 4.363 3.960 0.003 0.000 0.257 178 G C -1.599 173.426 174.900 0.208 0.000 1.253 178 G CA 0.392 45.566 45.100 0.122 0.000 0.918 178 G HN 0.417 nan 8.290 nan 0.000 0.597 179 P HA 0.564 nan 4.420 nan 0.000 0.282 179 P C -0.771 176.672 177.300 0.240 0.000 1.249 179 P CA -0.306 62.835 63.100 0.069 0.000 0.806 179 P CB 0.943 32.667 31.700 0.040 0.000 0.984 180 F N -2.290 117.739 119.950 0.133 0.000 2.770 180 F HA 0.650 5.179 4.527 0.003 0.000 0.313 180 F C -1.488 174.437 175.800 0.208 0.000 1.154 180 F CA -1.063 57.059 58.000 0.203 0.000 0.923 180 F CB 0.799 39.969 39.000 0.284 0.000 1.301 180 F HN 0.265 nan 8.300 nan 0.000 0.449 181 S N 0.729 116.714 115.700 0.477 0.000 2.789 181 S HA 0.716 5.188 4.470 0.003 0.000 0.286 181 S C -3.298 171.485 174.600 0.305 0.000 1.153 181 S CA -1.261 57.107 58.200 0.280 0.000 1.084 181 S CB 1.181 64.480 63.200 0.164 0.000 1.036 181 S HN 0.532 nan 8.310 nan 0.000 0.484 182 P HA 0.358 nan 4.420 nan 0.000 0.278 182 P C -0.057 177.072 177.300 -0.286 0.000 1.238 182 P CA -0.604 62.015 63.100 -0.801 0.000 0.794 182 P CB 0.537 31.594 31.700 -1.072 0.000 0.955 183 N N 0.838 119.428 118.700 -0.184 0.000 2.204 183 N HA 0.053 4.795 4.740 0.003 0.000 0.219 183 N C 0.258 175.799 175.510 0.051 0.000 1.151 183 N CA -0.047 53.029 53.050 0.044 0.000 0.867 183 N CB -0.249 38.362 38.487 0.207 0.000 1.043 183 N HN 0.141 nan 8.380 nan 0.000 0.516 184 V N -0.682 119.223 119.914 -0.015 0.000 3.264 184 V HA 0.356 4.478 4.120 0.003 0.000 0.217 184 V C -0.271 175.860 176.094 0.061 0.000 1.236 184 V CA 0.243 62.582 62.300 0.065 0.000 1.287 184 V CB 0.044 31.941 31.823 0.123 0.000 1.241 184 V HN 0.032 nan 8.190 nan 0.000 0.518 185 L N 2.072 123.308 121.223 0.022 0.000 2.341 185 L HA 0.590 4.931 4.340 0.003 0.000 0.278 185 L C -0.598 176.281 176.870 0.015 0.000 1.005 185 L CA -0.015 54.874 54.840 0.081 0.000 0.818 185 L CB 1.246 43.417 42.059 0.188 0.000 1.259 185 L HN 0.215 nan 8.230 nan 0.000 0.418 186 N N 1.790 120.541 118.700 0.085 0.000 2.491 186 N HA 0.086 4.828 4.740 0.003 0.000 0.274 186 N C 0.422 176.057 175.510 0.207 0.000 1.023 186 N CA -0.513 52.595 53.050 0.097 0.000 0.902 186 N CB 1.076 39.586 38.487 0.037 0.000 1.267 186 N HN 0.690 nan 8.380 nan 0.000 0.503 187 W N 3.722 125.063 121.300 0.067 0.000 2.364 187 W HA -0.095 4.566 4.660 0.003 0.000 0.281 187 W C 0.691 177.242 176.519 0.052 0.000 1.219 187 W CA 0.767 58.163 57.345 0.085 0.000 1.220 187 W CB 0.442 29.978 29.460 0.126 0.000 1.127 187 W HN 0.563 nan 8.180 nan 0.000 0.556 188 R N -0.396 120.171 120.500 0.111 0.000 2.297 188 R HA 0.107 4.449 4.340 0.003 0.000 0.197 188 R C 0.397 176.679 176.300 -0.029 0.000 0.943 188 R CA 0.650 56.751 56.100 0.002 0.000 1.038 188 R CB 0.181 30.485 30.300 0.006 0.000 0.957 188 R HN -0.045 nan 8.270 nan 0.000 0.484 189 A N 0.847 123.662 122.820 -0.009 0.000 3.300 189 A HA 0.257 4.579 4.320 0.003 0.000 0.300 189 A C -1.344 176.254 177.584 0.024 0.000 1.099 189 A CA -0.600 51.436 52.037 -0.002 0.000 0.846 189 A CB 0.312 19.318 19.000 0.010 0.000 1.255 189 A HN 0.101 nan 8.150 nan 0.000 0.519 190 L N 1.019 122.248 121.223 0.010 0.000 2.275 190 L HA 0.523 4.865 4.340 0.003 0.000 0.288 190 L C -0.188 176.785 176.870 0.172 0.000 1.046 190 L CA 0.105 54.995 54.840 0.084 0.000 0.805 190 L CB 1.012 43.047 42.059 -0.039 0.000 1.193 190 L HN 0.382 nan 8.230 nan 0.000 0.426 191 K N 6.317 126.811 120.400 0.158 0.000 2.281 191 K HA 0.460 4.782 4.320 0.003 0.000 0.272 191 K C -1.491 175.214 176.600 0.175 0.000 1.048 191 K CA -0.441 55.904 56.287 0.098 0.000 0.898 191 K CB 1.035 33.562 32.500 0.046 0.000 1.128 191 K HN 0.589 nan 8.250 nan 0.000 0.460 192 Y N -0.771 119.543 120.300 0.023 0.000 2.644 192 Y HA 0.553 5.105 4.550 0.003 0.000 0.338 192 Y C -1.170 174.719 175.900 -0.019 0.000 1.119 192 Y CA -1.343 56.770 58.100 0.022 0.000 1.060 192 Y CB 1.660 40.161 38.460 0.069 0.000 1.294 192 Y HN 0.469 nan 8.280 nan 0.000 0.472 193 E N 1.576 121.809 120.200 0.055 0.000 2.275 193 E HA 0.635 4.987 4.350 0.003 0.000 0.270 193 E C -2.017 174.557 176.600 -0.044 0.000 0.882 193 E CA -0.922 55.438 56.400 -0.065 0.000 0.758 193 E CB 2.589 32.254 29.700 -0.058 0.000 1.195 193 E HN 0.679 nan 8.360 nan 0.000 0.419 194 V N 3.184 123.039 119.914 -0.098 0.000 2.612 194 V HA 0.409 4.530 4.120 0.003 0.000 0.301 194 V C -0.445 175.461 176.094 -0.314 0.000 1.046 194 V CA -0.597 61.578 62.300 -0.208 0.000 0.946 194 V CB 1.678 33.416 31.823 -0.141 0.000 1.003 194 V HN 0.688 nan 8.190 nan 0.000 0.459 195 Q N 1.701 121.208 119.800 -0.488 0.000 2.305 195 Q HA 0.650 4.991 4.340 0.003 0.000 0.271 195 Q C -0.047 175.742 176.000 -0.352 0.000 1.046 195 Q CA 0.766 56.279 55.803 -0.484 0.000 0.798 195 Q CB 1.815 30.037 28.738 -0.861 0.000 1.286 195 Q HN 1.267 nan 8.270 nan 0.000 0.435 196 G N 2.758 111.430 108.800 -0.213 0.000 2.542 196 G HA2 -0.274 3.688 3.960 0.003 0.000 0.235 196 G HA3 -0.274 3.688 3.960 0.003 0.000 0.235 196 G C -0.667 174.101 174.900 -0.221 0.000 1.286 196 G CA -0.094 44.919 45.100 -0.144 0.000 0.904 196 G HN 0.602 nan 8.290 nan 0.000 0.577 197 E N 0.125 120.222 120.200 -0.173 0.000 1.852 197 E HA 0.503 4.854 4.350 0.003 0.000 0.276 197 E C -0.106 176.228 176.600 -0.443 0.000 1.163 197 E CA -0.008 56.227 56.400 -0.275 0.000 1.117 197 E CB 0.104 29.784 29.700 -0.033 0.000 1.124 197 E HN 0.705 nan 8.360 nan 0.000 0.458 198 V N 4.197 123.665 119.914 -0.743 0.000 2.588 198 V HA 0.509 4.631 4.120 0.003 0.000 0.304 198 V C -0.599 174.986 176.094 -0.849 0.000 1.042 198 V CA -0.810 61.040 62.300 -0.751 0.000 0.877 198 V CB 1.070 32.508 31.823 -0.641 0.000 0.996 198 V HN 0.302 nan 8.190 nan 0.000 0.425 199 F N 0.786 120.638 119.950 -0.164 0.000 2.579 199 F HA 0.650 5.179 4.527 0.002 0.000 0.324 199 F C 0.565 176.376 175.800 0.019 0.000 1.058 199 F CA -0.761 57.210 58.000 -0.049 0.000 0.944 199 F CB 2.163 41.133 39.000 -0.049 0.000 1.245 199 F HN 0.269 nan 8.300 nan 0.000 0.477 200 T N 3.276 117.965 114.554 0.224 0.000 2.756 200 T HA 0.453 4.805 4.350 0.003 0.000 0.290 200 T C -0.373 174.354 174.700 0.045 0.000 0.985 200 T CA -0.773 61.383 62.100 0.094 0.000 0.955 200 T CB 0.482 69.382 68.868 0.054 0.000 0.930 200 T HN 0.238 nan 8.240 nan 0.000 0.451 201 K N 2.999 123.395 120.400 -0.007 0.000 2.444 201 K HA 0.557 4.878 4.320 0.003 0.000 0.252 201 K C -2.934 173.610 176.600 -0.093 0.000 0.993 201 K CA -2.679 53.583 56.287 -0.042 0.000 0.847 201 K CB 1.340 33.813 32.500 -0.044 0.000 1.340 201 K HN 0.168 nan 8.250 nan 0.000 0.446 202 P HA -0.006 nan 4.420 nan 0.000 0.266 202 P C -0.521 176.630 177.300 -0.248 0.000 1.195 202 P CA -0.013 63.001 63.100 -0.144 0.000 0.768 202 P CB 0.284 31.912 31.700 -0.119 0.000 0.838 203 Q N 2.366 121.952 119.800 -0.357 0.000 2.392 203 Q HA 0.126 4.468 4.340 0.003 0.000 0.262 203 Q C 0.142 175.718 176.000 -0.708 0.000 1.003 203 Q CA -0.189 55.161 55.803 -0.755 0.000 0.888 203 Q CB 0.397 28.515 28.738 -1.033 0.000 1.260 203 Q HN 0.397 nan 8.270 nan 0.000 0.435 204 L N 0.485 121.207 121.223 -0.836 0.000 2.418 204 L HA 0.099 4.440 4.340 0.003 0.000 0.218 204 L C 0.309 177.021 176.870 -0.263 0.000 1.125 204 L CA -0.033 54.579 54.840 -0.379 0.000 0.835 204 L CB -0.235 41.766 42.059 -0.097 0.000 0.953 204 L HN 0.708 nan 8.230 nan 0.000 0.454 205 W N -0.494 120.706 121.300 -0.167 0.000 2.436 205 W HA 0.604 5.265 4.660 0.002 0.000 0.347 205 W C -2.377 174.012 176.519 -0.217 0.000 1.136 205 W CA -2.911 54.283 57.345 -0.251 0.000 1.286 205 W CB -1.269 27.916 29.460 -0.458 0.000 1.253 205 W HN -0.346 nan 8.180 nan 0.000 0.617 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.104 63.100 0.007 0.000 0.800 206 P CB 0.000 31.692 31.700 -0.013 0.000 0.726