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 3ktk_1_H DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.281 176.300 -0.032 0.000 2.045 18 D CA 0.000 54.003 54.000 0.005 0.000 0.868 18 D CB 0.000 40.830 40.800 0.050 0.000 0.688 19 I N 3.471 123.970 120.570 -0.119 0.000 2.286 19 I HA -0.136 4.034 4.170 0.001 0.000 0.248 19 I C 1.085 177.066 176.117 -0.228 0.000 1.115 19 I CA 1.696 62.863 61.300 -0.222 0.000 1.392 19 I CB -0.291 37.484 38.000 -0.375 0.000 1.065 19 I HN 0.578 nan 8.210 nan 0.000 0.418 20 Y N -0.558 119.747 120.300 0.009 0.000 2.263 20 Y HA -0.123 4.428 4.550 0.001 0.000 0.292 20 Y C 2.962 178.860 175.900 -0.004 0.000 1.130 20 Y CA 1.506 59.608 58.100 0.004 0.000 1.179 20 Y CB -1.259 37.204 38.460 0.005 0.000 0.998 20 Y HN 0.177 nan 8.280 nan 0.000 0.532 21 S N -0.082 115.698 115.700 0.133 0.000 2.419 21 S HA -0.219 4.251 4.470 0.001 0.000 0.233 21 S C 2.248 176.877 174.600 0.048 0.000 1.016 21 S CA 1.322 59.566 58.200 0.073 0.000 0.974 21 S CB -0.170 63.057 63.200 0.046 0.000 0.786 21 S HN 0.335 nan 8.310 nan 0.000 0.492 22 R N 1.104 121.620 120.500 0.026 0.000 2.090 22 R HA 0.190 4.530 4.340 0.001 0.000 0.228 22 R C 2.106 178.414 176.300 0.014 0.000 1.110 22 R CA 1.415 57.521 56.100 0.010 0.000 0.973 22 R CB -0.856 29.435 30.300 -0.014 0.000 0.869 22 R HN 0.481 nan 8.270 nan 0.000 0.440 23 L N 0.045 121.279 121.223 0.018 0.000 2.093 23 L HA -0.110 4.231 4.340 0.001 0.000 0.208 23 L C 2.136 179.007 176.870 0.003 0.000 1.085 23 L CA 0.673 55.516 54.840 0.004 0.000 0.755 23 L CB -0.530 41.540 42.059 0.019 0.000 0.904 23 L HN 0.219 nan 8.230 nan 0.000 0.435 24 L N 0.160 121.407 121.223 0.039 0.000 2.131 24 L HA -0.169 4.172 4.340 0.001 0.000 0.210 24 L C 2.331 179.244 176.870 0.071 0.000 1.092 24 L CA 1.695 56.569 54.840 0.057 0.000 0.759 24 L CB -0.420 41.686 42.059 0.079 0.000 0.903 24 L HN -0.010 nan 8.230 nan 0.000 0.435 25 K N -0.166 120.270 120.400 0.060 0.000 2.280 25 K HA -0.071 4.249 4.320 0.001 0.000 0.202 25 K C 0.983 177.602 176.600 0.031 0.000 1.047 25 K CA 1.095 57.417 56.287 0.058 0.000 0.942 25 K CB -0.191 32.335 32.500 0.043 0.000 0.739 25 K HN 0.384 nan 8.250 nan 0.000 0.457 26 D N 0.149 120.557 120.400 0.012 0.000 2.525 26 D HA 0.121 4.762 4.640 0.001 0.000 0.229 26 D C -0.716 175.572 176.300 -0.021 0.000 1.202 26 D CA -0.017 53.980 54.000 -0.005 0.000 0.828 26 D CB 0.343 41.138 40.800 -0.008 0.000 1.008 26 D HN 0.063 nan 8.370 nan 0.000 0.493 27 R N 0.291 120.785 120.500 -0.011 0.000 3.422 27 R HA -0.160 4.180 4.340 0.001 0.000 0.267 27 R C -0.343 175.915 176.300 -0.070 0.000 1.074 27 R CA 0.581 56.668 56.100 -0.022 0.000 0.718 27 R CB -2.020 28.266 30.300 -0.023 0.000 1.157 27 R HN 0.320 nan 8.270 nan 0.000 0.440 28 I N 1.317 121.823 120.570 -0.107 0.000 2.418 28 I HA 0.395 4.565 4.170 0.001 0.000 0.287 28 I C 0.402 176.417 176.117 -0.170 0.000 1.008 28 I CA -0.817 60.331 61.300 -0.253 0.000 1.104 28 I CB 1.639 39.388 38.000 -0.419 0.000 1.264 28 I HN 0.040 nan 8.210 nan 0.000 0.438 29 I N 6.213 126.694 120.570 -0.149 0.000 2.377 29 I HA 0.370 4.540 4.170 0.001 0.000 0.293 29 I C -0.162 175.930 176.117 -0.042 0.000 0.987 29 I CA -0.571 60.696 61.300 -0.055 0.000 1.185 29 I CB 1.658 39.653 38.000 -0.008 0.000 1.341 29 I HN 0.407 nan 8.210 nan 0.000 0.455 30 M N 6.945 126.544 119.600 -0.002 0.000 2.088 30 M HA 0.282 4.762 4.480 0.001 0.000 0.346 30 M C -1.020 175.278 176.300 -0.003 0.000 1.111 30 M CA -0.848 54.479 55.300 0.044 0.000 1.017 30 M CB 1.274 33.914 32.600 0.065 0.000 1.568 30 M HN 0.317 nan 8.290 nan 0.000 0.445 31 L N 5.119 126.372 121.223 0.050 0.000 2.417 31 L HA 0.555 4.895 4.340 0.001 0.000 0.258 31 L C 0.364 177.256 176.870 0.037 0.000 1.088 31 L CA 0.283 55.141 54.840 0.031 0.000 0.975 31 L CB 0.464 42.558 42.059 0.059 0.000 1.341 31 L HN 0.761 nan 8.230 nan 0.000 0.431 32 G N 1.959 110.757 108.800 -0.002 0.000 4.547 32 G HA2 0.466 4.426 3.960 0.001 0.000 0.301 32 G HA3 0.466 4.426 3.960 0.001 0.000 0.301 32 G C -0.325 174.575 174.900 -0.000 0.000 1.240 32 G CA 0.458 45.568 45.100 0.015 0.000 0.970 32 G HN 0.706 nan 8.290 nan 0.000 0.574 33 S N -1.344 114.356 115.700 -0.000 0.000 2.615 33 S HA 0.776 5.246 4.470 0.001 0.000 0.269 33 S C -0.090 174.517 174.600 0.010 0.000 1.161 33 S CA -0.227 57.973 58.200 0.000 0.000 0.817 33 S CB 1.271 64.460 63.200 -0.019 0.000 1.131 33 S HN 1.117 nan 8.310 nan 0.000 0.467 34 A N 0.980 123.808 122.820 0.013 0.000 2.520 34 A HA 0.491 4.811 4.320 0.001 0.000 0.235 34 A C 0.219 177.812 177.584 0.015 0.000 1.065 34 A CA -0.283 51.765 52.037 0.018 0.000 0.764 34 A CB -0.637 18.373 19.000 0.018 0.000 1.002 34 A HN 0.783 nan 8.150 nan 0.000 0.502 35 I N 2.769 123.352 120.570 0.021 0.000 2.301 35 I HA 0.247 4.418 4.170 0.001 0.000 0.292 35 I C -0.360 175.766 176.117 0.014 0.000 1.046 35 I CA -0.320 60.992 61.300 0.021 0.000 1.282 35 I CB 0.491 38.511 38.000 0.033 0.000 1.409 35 I HN 0.808 nan 8.210 nan 0.000 0.484 36 D N 3.651 124.057 120.400 0.009 0.000 2.533 36 D HA 0.200 4.841 4.640 0.001 0.000 0.247 36 D C 0.275 176.578 176.300 0.004 0.000 1.056 36 D CA -0.676 53.327 54.000 0.005 0.000 1.054 36 D CB 0.896 41.697 40.800 0.002 0.000 1.400 36 D HN 0.196 nan 8.370 nan 0.000 0.533 37 D N -0.369 120.032 120.400 0.002 0.000 2.158 37 D HA -0.168 4.472 4.640 0.001 0.000 0.197 37 D C 1.338 177.638 176.300 -0.001 0.000 0.995 37 D CA 1.092 55.093 54.000 0.001 0.000 0.846 37 D CB -0.035 40.764 40.800 -0.002 0.000 0.941 37 D HN 0.329 nan 8.370 nan 0.000 0.456 38 N N 0.107 118.805 118.700 -0.004 0.000 2.039 38 N HA -0.107 4.634 4.740 0.001 0.000 0.193 38 N C 2.095 177.599 175.510 -0.010 0.000 1.044 38 N CA 0.653 53.698 53.050 -0.009 0.000 0.847 38 N CB -0.531 37.949 38.487 -0.011 0.000 1.030 38 N HN 0.069 nan 8.380 nan 0.000 0.422 39 V N 1.964 121.873 119.914 -0.009 0.000 2.282 39 V HA -0.260 3.861 4.120 0.001 0.000 0.249 39 V C 2.477 178.571 176.094 0.001 0.000 1.057 39 V CA 1.986 64.280 62.300 -0.010 0.000 1.032 39 V CB -1.077 30.742 31.823 -0.006 0.000 0.645 39 V HN 0.322 nan 8.190 nan 0.000 0.447 40 A N 0.479 123.305 122.820 0.010 0.000 1.883 40 A HA -0.256 4.065 4.320 0.001 0.000 0.217 40 A C 2.060 179.653 177.584 0.015 0.000 1.186 40 A CA 2.183 54.232 52.037 0.021 0.000 0.624 40 A CB -0.722 18.293 19.000 0.024 0.000 0.822 40 A HN 0.614 nan 8.150 nan 0.000 0.444 41 N N -0.113 118.590 118.700 0.006 0.000 2.166 41 N HA -0.115 4.626 4.740 0.001 0.000 0.186 41 N C 2.019 177.529 175.510 -0.002 0.000 1.019 41 N CA 1.451 54.502 53.050 0.001 0.000 0.856 41 N CB -0.515 37.969 38.487 -0.005 0.000 0.993 41 N HN 0.504 nan 8.380 nan 0.000 0.426 42 S N 0.777 116.473 115.700 -0.007 0.000 2.345 42 S HA -0.010 4.461 4.470 0.001 0.000 0.220 42 S C 1.920 176.519 174.600 -0.002 0.000 1.031 42 S CA 0.536 58.727 58.200 -0.014 0.000 0.996 42 S CB -0.094 63.090 63.200 -0.026 0.000 0.882 42 S HN 0.081 nan 8.310 nan 0.000 0.445 43 I N 1.779 122.353 120.570 0.007 0.000 2.163 43 I HA -0.116 4.054 4.170 0.001 0.000 0.243 43 I C 2.468 178.606 176.117 0.036 0.000 1.085 43 I CA 1.085 62.398 61.300 0.022 0.000 1.347 43 I CB -1.694 36.325 38.000 0.032 0.000 1.044 43 I HN 0.209 nan 8.210 nan 0.000 0.408 44 V N 0.708 120.642 119.914 0.033 0.000 2.287 44 V HA -0.270 3.850 4.120 0.001 0.000 0.248 44 V C 2.656 178.775 176.094 0.042 0.000 1.053 44 V CA 2.079 64.400 62.300 0.036 0.000 1.027 44 V CB -0.707 31.129 31.823 0.022 0.000 0.646 44 V HN 0.380 nan 8.190 nan 0.000 0.447 45 S N -0.759 114.961 115.700 0.032 0.000 2.356 45 S HA -0.274 4.197 4.470 0.001 0.000 0.223 45 S C 1.983 176.638 174.600 0.091 0.000 1.032 45 S CA 1.641 59.866 58.200 0.042 0.000 1.005 45 S CB -0.325 62.877 63.200 0.003 0.000 0.867 45 S HN 0.668 nan 8.310 nan 0.000 0.449 46 Q N 0.546 120.391 119.800 0.075 0.000 2.084 46 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 46 Q C 2.217 178.318 176.000 0.168 0.000 0.978 46 Q CA 1.105 56.986 55.803 0.129 0.000 0.844 46 Q CB -0.380 28.401 28.738 0.072 0.000 0.898 46 Q HN 0.468 nan 8.270 nan 0.000 0.426 47 L N 0.228 121.515 121.223 0.107 0.000 2.046 47 L HA -0.212 4.128 4.340 0.001 0.000 0.208 47 L C 2.286 179.217 176.870 0.102 0.000 1.077 47 L CA 1.003 55.897 54.840 0.090 0.000 0.747 47 L CB -0.373 41.729 42.059 0.071 0.000 0.896 47 L HN 0.269 nan 8.230 nan 0.000 0.432 48 L N -1.600 119.693 121.223 0.117 0.000 2.093 48 L HA -0.224 4.117 4.340 0.001 0.000 0.208 48 L C 2.529 179.480 176.870 0.136 0.000 1.085 48 L CA 1.008 55.919 54.840 0.119 0.000 0.755 48 L CB -0.552 41.566 42.059 0.098 0.000 0.904 48 L HN 0.172 nan 8.230 nan 0.000 0.435 49 F N 1.084 121.046 119.950 0.020 0.000 2.051 49 F HA -0.222 4.306 4.527 0.001 0.000 0.296 49 F C 2.227 178.035 175.800 0.014 0.000 1.122 49 F CA 1.592 59.600 58.000 0.015 0.000 1.201 49 F CB -0.395 38.610 39.000 0.009 0.000 0.978 49 F HN -0.158 nan 8.300 nan 0.000 0.472 50 L N 0.091 121.269 121.223 -0.074 0.000 2.079 50 L HA -0.231 4.110 4.340 0.001 0.000 0.210 50 L C 2.735 179.512 176.870 -0.154 0.000 1.081 50 L CA 1.253 55.987 54.840 -0.176 0.000 0.752 50 L CB -1.301 40.752 42.059 -0.010 0.000 0.896 50 L HN 0.305 nan 8.230 nan 0.000 0.433 51 A N -0.180 122.599 122.820 -0.067 0.000 1.969 51 A HA -0.054 4.266 4.320 0.001 0.000 0.218 51 A C 2.511 180.052 177.584 -0.070 0.000 1.169 51 A CA 1.475 53.486 52.037 -0.044 0.000 0.635 51 A CB -0.473 18.538 19.000 0.018 0.000 0.810 51 A HN 0.398 nan 8.150 nan 0.000 0.445 52 A N -0.230 122.529 122.820 -0.102 0.000 1.897 52 A HA -0.091 4.229 4.320 0.001 0.000 0.215 52 A C 1.912 179.398 177.584 -0.164 0.000 1.181 52 A CA 1.419 53.394 52.037 -0.103 0.000 0.620 52 A CB -0.408 18.545 19.000 -0.077 0.000 0.821 52 A HN 0.586 nan 8.150 nan 0.000 0.443 53 E N -0.993 119.030 120.200 -0.294 0.000 2.106 53 E HA -0.115 4.235 4.350 0.001 0.000 0.192 53 E C -0.293 176.213 176.600 -0.158 0.000 0.984 53 E CA 1.077 57.313 56.400 -0.274 0.000 0.806 53 E CB 0.169 29.618 29.700 -0.419 0.000 0.750 53 E HN 0.474 nan 8.360 nan 0.000 0.458 54 D N -1.457 118.862 120.400 -0.135 0.000 2.354 54 D HA 0.046 4.687 4.640 0.001 0.000 0.230 54 D C -2.388 173.870 176.300 -0.070 0.000 1.361 54 D CA -1.403 52.546 54.000 -0.086 0.000 0.992 54 D CB 1.343 42.098 40.800 -0.075 0.000 1.409 54 D HN -0.160 nan 8.370 nan 0.000 0.573 55 P HA 0.022 nan 4.420 nan 0.000 0.247 55 P C 0.533 177.805 177.300 -0.046 0.000 1.225 55 P CA 0.429 63.498 63.100 -0.052 0.000 0.768 55 P CB 0.875 32.544 31.700 -0.050 0.000 1.020 56 E N 0.358 120.533 120.200 -0.042 0.000 2.207 56 E HA 0.102 4.453 4.350 0.001 0.000 0.197 56 E C 0.634 177.217 176.600 -0.028 0.000 0.914 56 E CA 0.351 56.731 56.400 -0.034 0.000 0.914 56 E CB -0.272 29.410 29.700 -0.030 0.000 0.893 56 E HN 0.310 nan 8.360 nan 0.000 0.479 57 K N 2.945 123.328 120.400 -0.029 0.000 2.447 57 K HA -0.004 4.316 4.320 0.001 0.000 0.281 57 K C 0.633 177.223 176.600 -0.017 0.000 1.031 57 K CA 0.136 56.410 56.287 -0.022 0.000 1.019 57 K CB 0.367 32.852 32.500 -0.026 0.000 0.918 57 K HN 0.217 nan 8.250 nan 0.000 0.476 58 E N 3.328 123.525 120.200 -0.005 0.000 2.409 58 E HA 0.141 4.492 4.350 0.001 0.000 0.257 58 E C -0.485 176.117 176.600 0.003 0.000 1.150 58 E CA -0.244 56.159 56.400 0.004 0.000 0.942 58 E CB 0.601 30.314 29.700 0.023 0.000 0.979 58 E HN 0.369 nan 8.360 nan 0.000 0.447 59 I N 1.098 121.673 120.570 0.010 0.000 2.646 59 I HA 0.220 4.390 4.170 0.001 0.000 0.299 59 I C -0.589 175.539 176.117 0.019 0.000 1.036 59 I CA -1.017 60.285 61.300 0.004 0.000 1.074 59 I CB 2.240 40.242 38.000 0.005 0.000 1.258 59 I HN 0.434 nan 8.210 nan 0.000 0.430 60 S N 5.346 121.038 115.700 -0.014 0.000 2.456 60 S HA 0.495 4.965 4.470 0.001 0.000 0.316 60 S C -0.739 173.833 174.600 -0.047 0.000 1.089 60 S CA -0.419 57.785 58.200 0.007 0.000 1.101 60 S CB 1.307 64.499 63.200 -0.013 0.000 0.995 60 S HN 0.351 nan 8.310 nan 0.000 0.468 61 L N 5.577 126.853 121.223 0.089 0.000 2.277 61 L HA 0.488 4.829 4.340 0.001 0.000 0.284 61 L C -1.557 175.483 176.870 0.284 0.000 1.028 61 L CA -0.388 54.515 54.840 0.104 0.000 0.835 61 L CB -0.019 42.100 42.059 0.101 0.000 1.215 61 L HN 0.495 nan 8.230 nan 0.000 0.425 62 Y N 5.933 126.273 120.300 0.065 0.000 2.336 62 Y HA 0.433 4.984 4.550 0.000 0.000 0.335 62 Y C 0.285 176.221 175.900 0.060 0.000 1.046 62 Y CA -1.019 57.121 58.100 0.066 0.000 1.198 62 Y CB 0.720 39.221 38.460 0.069 0.000 1.182 62 Y HN 0.417 nan 8.280 nan 0.000 0.502 63 I N 3.640 124.330 120.570 0.200 0.000 2.406 63 I HA 0.292 4.462 4.170 0.001 0.000 0.290 63 I C -0.270 175.900 176.117 0.088 0.000 0.999 63 I CA -0.648 60.727 61.300 0.126 0.000 1.124 63 I CB 1.697 39.761 38.000 0.107 0.000 1.289 63 I HN 0.469 nan 8.210 nan 0.000 0.441 64 N N 3.904 122.651 118.700 0.078 0.000 2.751 64 N HA 0.220 4.960 4.740 0.001 0.000 0.234 64 N C -1.587 173.954 175.510 0.052 0.000 1.403 64 N CA -0.140 52.946 53.050 0.060 0.000 0.747 64 N CB 1.109 39.634 38.487 0.063 0.000 1.326 64 N HN 0.585 nan 8.380 nan 0.000 0.532 65 S N 1.342 117.070 115.700 0.048 0.000 2.549 65 S HA 0.650 5.121 4.470 0.001 0.000 0.280 65 S C -2.340 172.280 174.600 0.034 0.000 1.109 65 S CA -1.345 56.879 58.200 0.040 0.000 0.905 65 S CB 1.704 64.930 63.200 0.043 0.000 1.081 65 S HN 0.271 nan 8.310 nan 0.000 0.477 66 P HA 0.302 nan 4.420 nan 0.000 0.255 66 P C 0.860 178.170 177.300 0.016 0.000 1.248 66 P CA 0.821 63.936 63.100 0.025 0.000 0.807 66 P CB -0.079 31.643 31.700 0.037 0.000 1.150 67 G N -0.977 107.839 108.800 0.026 0.000 2.416 67 G HA2 0.270 4.230 3.960 0.001 0.000 0.203 67 G HA3 0.270 4.230 3.960 0.001 0.000 0.203 67 G C -0.188 174.733 174.900 0.035 0.000 1.227 67 G CA -0.262 44.857 45.100 0.032 0.000 1.041 67 G HN 0.603 nan 8.290 nan 0.000 0.546 68 G N -1.646 107.175 108.800 0.035 0.000 2.491 68 G HA2 0.574 4.535 3.960 0.001 0.000 0.183 68 G HA3 0.574 4.535 3.960 0.001 0.000 0.183 68 G C 0.273 175.179 174.900 0.011 0.000 1.221 68 G CA 1.000 46.114 45.100 0.024 0.000 0.996 68 G HN 2.323 nan 8.290 nan 0.000 0.474 69 S N -0.107 115.596 115.700 0.004 0.000 2.549 69 S HA 0.252 4.722 4.470 0.001 0.000 0.286 69 S C 1.801 176.388 174.600 -0.021 0.000 1.314 69 S CA 0.144 58.339 58.200 -0.009 0.000 1.062 69 S CB -0.002 63.195 63.200 -0.005 0.000 0.865 69 S HN 0.503 nan 8.310 nan 0.000 0.498 70 I N 3.868 124.412 120.570 -0.044 0.000 2.252 70 I HA -0.152 4.018 4.170 0.001 0.000 0.245 70 I C 2.716 178.797 176.117 -0.062 0.000 1.102 70 I CA 1.603 62.855 61.300 -0.081 0.000 1.385 70 I CB -0.843 37.095 38.000 -0.104 0.000 1.064 70 I HN 0.871 nan 8.210 nan 0.000 0.414 71 T N -0.817 113.715 114.554 -0.036 0.000 2.915 71 T HA -0.034 4.317 4.350 0.001 0.000 0.269 71 T C 1.923 176.627 174.700 0.006 0.000 1.071 71 T CA 0.921 63.011 62.100 -0.016 0.000 1.132 71 T CB -0.308 68.553 68.868 -0.012 0.000 0.878 71 T HN 0.330 nan 8.240 nan 0.000 0.479 72 A N 1.721 124.545 122.820 0.007 0.000 1.897 72 A HA 0.351 4.672 4.320 0.001 0.000 0.215 72 A C 2.708 180.321 177.584 0.047 0.000 1.181 72 A CA 1.350 53.400 52.037 0.023 0.000 0.620 72 A CB -1.488 17.522 19.000 0.016 0.000 0.821 72 A HN 0.585 nan 8.150 nan 0.000 0.443 73 G N -0.879 107.947 108.800 0.043 0.000 2.408 73 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 73 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 73 G C 1.455 176.447 174.900 0.153 0.000 1.150 73 G CA 1.182 46.336 45.100 0.090 0.000 0.776 73 G HN 0.328 nan 8.290 nan 0.000 0.542 74 M N 1.124 120.783 119.600 0.098 0.000 2.296 74 M HA 0.133 4.614 4.480 0.001 0.000 0.265 74 M C 2.899 179.317 176.300 0.197 0.000 1.064 74 M CA 0.907 56.310 55.300 0.172 0.000 1.109 74 M CB -0.998 31.644 32.600 0.071 0.000 1.396 74 M HN 0.322 nan 8.290 nan 0.000 0.430 75 A N 0.713 123.604 122.820 0.119 0.000 1.873 75 A HA -0.111 4.209 4.320 0.001 0.000 0.215 75 A C 2.238 179.887 177.584 0.107 0.000 1.186 75 A CA 1.231 53.321 52.037 0.088 0.000 0.616 75 A CB -0.694 18.337 19.000 0.051 0.000 0.823 75 A HN 0.427 nan 8.150 nan 0.000 0.442 76 I N -2.005 118.642 120.570 0.128 0.000 2.179 76 I HA -0.263 3.908 4.170 0.001 0.000 0.242 76 I C 2.497 178.714 176.117 0.166 0.000 1.088 76 I CA 1.892 63.270 61.300 0.130 0.000 1.357 76 I CB -0.540 37.541 38.000 0.135 0.000 1.051 76 I HN 0.534 nan 8.210 nan 0.000 0.409 77 Y N 2.173 122.547 120.300 0.124 0.000 2.081 77 Y HA -0.352 4.199 4.550 0.001 0.000 0.280 77 Y C 2.237 178.206 175.900 0.115 0.000 1.163 77 Y CA 2.005 60.190 58.100 0.142 0.000 1.135 77 Y CB -0.425 38.191 38.460 0.259 0.000 0.970 77 Y HN 0.190 nan 8.280 nan 0.000 0.498 78 D N -0.868 119.609 120.400 0.129 0.000 2.149 78 D HA -0.155 4.486 4.640 0.001 0.000 0.198 78 D C 2.107 178.414 176.300 0.012 0.000 0.990 78 D CA 1.943 55.964 54.000 0.036 0.000 0.839 78 D CB -0.355 40.516 40.800 0.117 0.000 0.948 78 D HN 0.427 nan 8.370 nan 0.000 0.460 79 T N 0.344 114.919 114.554 0.035 0.000 2.857 79 T HA -0.043 4.307 4.350 0.001 0.000 0.266 79 T C 2.122 176.857 174.700 0.057 0.000 1.048 79 T CA 0.636 62.777 62.100 0.067 0.000 1.139 79 T CB -0.064 68.836 68.868 0.053 0.000 0.874 79 T HN 0.133 nan 8.240 nan 0.000 0.455 80 M N 0.887 120.475 119.600 -0.019 0.000 2.149 80 M HA -0.137 4.343 4.480 0.001 0.000 0.261 80 M C 2.526 178.768 176.300 -0.097 0.000 1.064 80 M CA 1.358 56.626 55.300 -0.053 0.000 1.102 80 M CB -0.279 32.271 32.600 -0.083 0.000 1.369 80 M HN 0.089 nan 8.290 nan 0.000 0.408 81 Q N -0.716 118.977 119.800 -0.178 0.000 2.137 81 Q HA -0.068 4.272 4.340 0.001 0.000 0.198 81 Q C 1.940 177.911 176.000 -0.048 0.000 0.960 81 Q CA 1.390 57.096 55.803 -0.161 0.000 0.847 81 Q CB -0.682 27.904 28.738 -0.254 0.000 0.915 81 Q HN 0.516 nan 8.270 nan 0.000 0.448 82 F N 2.308 122.201 119.950 -0.095 0.000 2.102 82 F HA -0.082 4.445 4.527 0.001 0.000 0.298 82 F C 1.272 177.046 175.800 -0.043 0.000 1.105 82 F CA 0.403 58.371 58.000 -0.053 0.000 1.239 82 F CB -0.105 38.874 39.000 -0.035 0.000 0.991 82 F HN 0.016 nan 8.300 nan 0.000 0.474 83 I N -0.390 120.193 120.570 0.021 0.000 2.836 83 I HA 0.077 4.247 4.170 0.001 0.000 0.285 83 I C 1.147 177.181 176.117 -0.140 0.000 1.174 83 I CA -0.690 60.573 61.300 -0.061 0.000 1.405 83 I CB 0.797 38.833 38.000 0.060 0.000 1.385 83 I HN -0.052 nan 8.210 nan 0.000 0.594 84 K N 3.611 123.925 120.400 -0.144 0.000 2.025 84 K HA 0.127 4.448 4.320 0.001 0.000 0.207 84 K C -1.666 174.889 176.600 -0.074 0.000 1.049 84 K CA 0.913 57.128 56.287 -0.120 0.000 0.933 84 K CB -1.838 30.597 32.500 -0.108 0.000 0.714 84 K HN 0.587 nan 8.250 nan 0.000 0.438 85 P HA -0.060 nan 4.420 nan 0.000 0.265 85 P C -0.851 176.432 177.300 -0.028 0.000 1.187 85 P CA 0.504 63.583 63.100 -0.035 0.000 0.766 85 P CB 0.398 32.082 31.700 -0.026 0.000 0.820 86 K N 1.480 121.869 120.400 -0.019 0.000 2.276 86 K HA 0.307 4.627 4.320 0.001 0.000 0.283 86 K C -0.615 175.989 176.600 0.007 0.000 1.044 86 K CA -0.606 55.674 56.287 -0.011 0.000 0.944 86 K CB 0.670 33.168 32.500 -0.004 0.000 1.012 86 K HN 0.168 nan 8.250 nan 0.000 0.472 87 V N 3.386 123.305 119.914 0.007 0.000 2.350 87 V HA 0.099 4.219 4.120 0.001 0.000 0.276 87 V C 0.059 176.185 176.094 0.053 0.000 1.028 87 V CA -0.652 61.666 62.300 0.029 0.000 0.860 87 V CB 0.948 32.783 31.823 0.020 0.000 0.990 87 V HN 0.875 nan 8.190 nan 0.000 0.453 88 S N 3.269 119.026 115.700 0.096 0.000 2.585 88 S HA 0.754 5.225 4.470 0.001 0.000 0.277 88 S C 0.016 174.730 174.600 0.190 0.000 1.241 88 S CA -0.562 57.733 58.200 0.158 0.000 1.041 88 S CB 1.636 64.990 63.200 0.258 0.000 0.987 88 S HN 0.869 nan 8.310 nan 0.000 0.512 89 T N -0.508 114.167 114.554 0.202 0.000 2.841 89 T HA 0.725 5.076 4.350 0.001 0.000 0.283 89 T C -0.791 174.071 174.700 0.270 0.000 1.000 89 T CA -0.742 61.482 62.100 0.207 0.000 0.977 89 T CB 0.572 69.513 68.868 0.122 0.000 0.979 89 T HN 0.454 nan 8.240 nan 0.000 0.446 90 I N 2.351 123.068 120.570 0.245 0.000 2.439 90 I HA 0.363 4.533 4.170 0.001 0.000 0.285 90 I C 0.080 176.235 176.117 0.063 0.000 1.021 90 I CA -0.671 60.713 61.300 0.141 0.000 1.091 90 I CB 1.565 39.513 38.000 -0.086 0.000 1.242 90 I HN 0.964 nan 8.210 nan 0.000 0.439 91 C N 8.103 127.438 119.300 0.059 0.000 2.373 91 C HA 0.594 5.054 4.460 0.001 0.000 0.354 91 C C 0.088 175.078 174.990 0.001 0.000 1.249 91 C CA -0.525 58.516 59.018 0.039 0.000 1.784 91 C CB -1.070 26.697 27.740 0.045 0.000 2.408 91 C HN 0.772 nan 8.230 nan 0.000 0.542 92 I N 7.862 128.426 120.570 -0.010 0.000 2.382 92 I HA 0.605 4.775 4.170 0.001 0.000 0.286 92 I C 0.801 176.923 176.117 0.007 0.000 1.002 92 I CA 1.266 62.549 61.300 -0.028 0.000 1.135 92 I CB 1.008 38.963 38.000 -0.075 0.000 1.288 92 I HN 1.033 nan 8.210 nan 0.000 0.448 93 G N 7.012 115.818 108.800 0.009 0.000 3.594 93 G HA2 -0.291 3.670 3.960 0.001 0.000 0.285 93 G HA3 -0.291 3.670 3.960 0.001 0.000 0.285 93 G C -0.376 174.543 174.900 0.032 0.000 1.551 93 G CA 0.436 45.548 45.100 0.022 0.000 1.061 93 G HN 0.751 nan 8.290 nan 0.000 0.624 94 M N 1.126 120.750 119.600 0.040 0.000 2.446 94 M HA 0.853 5.334 4.480 0.001 0.000 0.294 94 M C -0.711 175.615 176.300 0.043 0.000 1.158 94 M CA -0.041 55.290 55.300 0.051 0.000 0.899 94 M CB 2.169 34.808 32.600 0.065 0.000 1.687 94 M HN 2.011 nan 8.290 nan 0.000 0.455 95 A N 3.730 126.571 122.820 0.034 0.000 2.646 95 A HA 0.890 5.211 4.320 0.001 0.000 0.312 95 A C -0.924 176.651 177.584 -0.015 0.000 1.245 95 A CA -0.201 51.850 52.037 0.023 0.000 0.755 95 A CB -0.039 18.980 19.000 0.031 0.000 1.132 95 A HN 1.179 nan 8.150 nan 0.000 0.458 96 A N 1.285 124.084 122.820 -0.035 0.000 2.337 96 A HA 0.898 5.218 4.320 0.001 0.000 0.331 96 A C 0.854 178.353 177.584 -0.143 0.000 1.137 96 A CA 0.390 52.347 52.037 -0.133 0.000 0.807 96 A CB 0.822 19.739 19.000 -0.139 0.000 1.250 96 A HN 2.092 nan 8.150 nan 0.000 0.468 97 S N -0.544 114.979 115.700 -0.294 0.000 3.949 97 S HA -0.296 4.174 4.470 0.001 0.000 0.626 97 S C 1.444 176.044 174.600 0.001 0.000 2.168 97 S CA 1.891 59.978 58.200 -0.188 0.000 4.124 97 S CB -1.171 62.004 63.200 -0.041 0.000 0.220 97 S HN 1.450 nan 8.310 nan 0.000 0.750 98 M N 2.098 121.723 119.600 0.042 0.000 2.358 98 M HA 0.089 4.569 4.480 0.001 0.000 0.264 98 M C 1.811 178.202 176.300 0.152 0.000 1.064 98 M CA 2.320 57.672 55.300 0.087 0.000 1.093 98 M CB -1.114 31.504 32.600 0.030 0.000 1.401 98 M HN 0.589 nan 8.290 nan 0.000 0.440 99 G N -1.146 107.707 108.800 0.087 0.000 2.402 99 G HA2 -0.074 3.887 3.960 0.001 0.000 0.216 99 G HA3 -0.074 3.887 3.960 0.001 0.000 0.216 99 G C 1.550 176.503 174.900 0.089 0.000 1.162 99 G CA 0.753 45.904 45.100 0.085 0.000 0.777 99 G HN 0.591 nan 8.290 nan 0.000 0.539 100 A N 0.404 123.262 122.820 0.063 0.000 1.898 100 A HA 0.082 4.402 4.320 0.001 0.000 0.216 100 A C 2.145 179.788 177.584 0.098 0.000 1.181 100 A CA 1.474 53.541 52.037 0.051 0.000 0.620 100 A CB -0.553 18.445 19.000 -0.003 0.000 0.819 100 A HN 0.372 nan 8.150 nan 0.000 0.442 101 F N 0.666 120.611 119.950 -0.009 0.000 2.095 101 F HA -0.163 4.365 4.527 0.001 0.000 0.298 101 F C 1.897 177.717 175.800 0.035 0.000 1.104 101 F CA 1.811 59.806 58.000 -0.008 0.000 1.232 101 F CB -0.246 38.731 39.000 -0.038 0.000 0.987 101 F HN 0.142 nan 8.300 nan 0.000 0.475 102 L N -0.569 120.755 121.223 0.168 0.000 2.093 102 L HA -0.188 4.152 4.340 0.001 0.000 0.208 102 L C 2.381 179.277 176.870 0.043 0.000 1.085 102 L CA 0.736 55.648 54.840 0.120 0.000 0.755 102 L CB -0.780 41.386 42.059 0.179 0.000 0.904 102 L HN 0.280 nan 8.230 nan 0.000 0.435 103 L N 0.471 121.719 121.223 0.042 0.000 2.017 103 L HA -0.148 4.193 4.340 0.001 0.000 0.208 103 L C 2.619 179.481 176.870 -0.013 0.000 1.073 103 L CA 2.091 56.950 54.840 0.033 0.000 0.745 103 L CB -0.726 41.356 42.059 0.039 0.000 0.894 103 L HN 0.133 nan 8.230 nan 0.000 0.432 104 A N -0.625 122.159 122.820 -0.059 0.000 2.019 104 A HA -0.018 4.302 4.320 0.001 0.000 0.219 104 A C 2.310 179.818 177.584 -0.126 0.000 1.164 104 A CA 1.416 53.395 52.037 -0.097 0.000 0.644 104 A CB -1.025 17.899 19.000 -0.127 0.000 0.805 104 A HN 0.582 nan 8.150 nan 0.000 0.449 105 A N -0.179 122.554 122.820 -0.144 0.000 2.206 105 A HA 0.406 4.726 4.320 0.001 0.000 0.211 105 A C 1.486 179.064 177.584 -0.010 0.000 1.158 105 A CA 0.692 52.702 52.037 -0.044 0.000 0.761 105 A CB -1.037 18.024 19.000 0.101 0.000 0.801 105 A HN 0.727 nan 8.150 nan 0.000 0.473 106 G N -0.150 108.643 108.800 -0.013 0.000 2.630 106 G HA2 0.306 4.266 3.960 0.001 0.000 0.236 106 G HA3 0.306 4.266 3.960 0.001 0.000 0.236 106 G C -0.033 174.853 174.900 -0.024 0.000 1.248 106 G CA -0.100 44.999 45.100 -0.002 0.000 0.844 106 G HN 0.401 nan 8.290 nan 0.000 0.588 107 E N -0.054 120.136 120.200 -0.017 0.000 2.585 107 E HA 0.032 4.383 4.350 0.001 0.000 0.252 107 E C 0.603 177.174 176.600 -0.047 0.000 0.981 107 E CA -0.141 56.243 56.400 -0.027 0.000 0.943 107 E CB 0.472 30.166 29.700 -0.010 0.000 0.923 107 E HN 0.357 nan 8.360 nan 0.000 0.486 108 K N 3.857 124.228 120.400 -0.048 0.000 2.466 108 K HA 0.131 4.451 4.320 0.001 0.000 0.278 108 K C 0.915 177.472 176.600 -0.071 0.000 1.048 108 K CA 1.384 57.635 56.287 -0.060 0.000 1.088 108 K CB -0.290 32.182 32.500 -0.046 0.000 0.884 108 K HN 0.699 nan 8.250 nan 0.000 0.478 109 G N 4.051 112.788 108.800 -0.106 0.000 2.232 109 G HA2 -0.258 3.703 3.960 0.001 0.000 0.226 109 G HA3 -0.258 3.703 3.960 0.001 0.000 0.226 109 G C 0.195 174.972 174.900 -0.206 0.000 0.996 109 G CA 0.325 45.353 45.100 -0.120 0.000 0.626 109 G HN 0.573 nan 8.290 nan 0.000 0.509 110 K N 0.523 120.792 120.400 -0.218 0.000 3.045 110 K HA 0.318 4.639 4.320 0.001 0.000 0.211 110 K C 0.207 176.559 176.600 -0.414 0.000 1.141 110 K CA -0.368 55.737 56.287 -0.303 0.000 1.036 110 K CB 0.673 33.187 32.500 0.022 0.000 0.851 110 K HN 0.227 nan 8.250 nan 0.000 0.462 111 R N 0.988 121.168 120.500 -0.532 0.000 2.288 111 R HA 0.333 4.673 4.340 0.001 0.000 0.326 111 R C -1.007 175.046 176.300 -0.411 0.000 0.959 111 R CA -0.558 55.364 56.100 -0.295 0.000 0.834 111 R CB 0.736 30.948 30.300 -0.145 0.000 1.157 111 R HN 0.034 nan 8.270 nan 0.000 0.470 112 Y N 0.612 120.922 120.300 0.017 0.000 2.621 112 Y HA 0.822 5.372 4.550 0.000 0.000 0.334 112 Y C 0.206 176.103 175.900 -0.005 0.000 1.074 112 Y CA -1.214 56.889 58.100 0.005 0.000 1.149 112 Y CB 1.823 40.281 38.460 -0.003 0.000 1.302 112 Y HN 0.570 nan 8.280 nan 0.000 0.501 113 A N 0.748 123.671 122.820 0.172 0.000 2.604 113 A HA 0.701 5.021 4.320 0.001 0.000 0.295 113 A C -1.730 175.886 177.584 0.054 0.000 1.067 113 A CA -0.799 51.286 52.037 0.080 0.000 0.683 113 A CB 1.000 20.034 19.000 0.056 0.000 1.281 113 A HN 0.698 nan 8.150 nan 0.000 0.407 114 L N 1.515 122.748 121.223 0.016 0.000 2.421 114 L HA 0.319 4.660 4.340 0.001 0.000 0.263 114 L C -1.417 175.460 176.870 0.011 0.000 1.122 114 L CA -1.926 52.915 54.840 0.001 0.000 0.804 114 L CB 0.984 43.028 42.059 -0.024 0.000 1.150 114 L HN 0.517 nan 8.230 nan 0.000 0.457 115 P HA -0.202 nan 4.420 nan 0.000 0.219 115 P C 0.161 177.467 177.300 0.010 0.000 1.158 115 P CA 1.668 64.774 63.100 0.010 0.000 0.895 115 P CB 0.088 31.791 31.700 0.005 0.000 0.792 116 N N -1.960 116.744 118.700 0.006 0.000 2.273 116 N HA 0.121 4.862 4.740 0.001 0.000 0.231 116 N C -0.344 175.173 175.510 0.011 0.000 1.134 116 N CA -0.055 52.999 53.050 0.007 0.000 0.856 116 N CB 0.039 38.527 38.487 0.002 0.000 1.068 116 N HN -0.009 nan 8.380 nan 0.000 0.510 117 S N 0.646 116.355 115.700 0.015 0.000 2.584 117 S HA 0.089 4.560 4.470 0.001 0.000 0.270 117 S C 0.209 174.828 174.600 0.033 0.000 1.346 117 S CA -0.150 58.063 58.200 0.022 0.000 1.018 117 S CB 1.085 64.299 63.200 0.023 0.000 0.899 117 S HN 0.292 nan 8.310 nan 0.000 0.542 118 E N 0.801 121.029 120.200 0.045 0.000 2.234 118 E HA 0.543 4.893 4.350 0.001 0.000 0.266 118 E C -1.826 174.814 176.600 0.066 0.000 0.877 118 E CA -0.581 55.862 56.400 0.072 0.000 0.758 118 E CB 1.247 31.009 29.700 0.102 0.000 1.170 118 E HN 0.324 nan 8.360 nan 0.000 0.415 119 V N 5.259 125.203 119.914 0.051 0.000 2.487 119 V HA 0.446 4.566 4.120 0.001 0.000 0.298 119 V C -0.346 175.708 176.094 -0.067 0.000 1.028 119 V CA -0.748 61.552 62.300 -0.001 0.000 0.860 119 V CB 1.654 33.473 31.823 -0.006 0.000 0.991 119 V HN 0.736 nan 8.190 nan 0.000 0.427 120 M N 7.568 127.068 119.600 -0.166 0.000 2.197 120 M HA 0.632 5.112 4.480 0.001 0.000 0.301 120 M C -1.263 174.809 176.300 -0.380 0.000 0.987 120 M CA -0.544 54.516 55.300 -0.401 0.000 0.921 120 M CB 1.649 33.790 32.600 -0.766 0.000 1.569 120 M HN 0.773 nan 8.290 nan 0.000 0.431 121 I N 3.098 123.472 120.570 -0.327 0.000 2.562 121 I HA 0.755 4.925 4.170 0.001 0.000 0.301 121 I C -0.753 175.270 176.117 -0.157 0.000 1.003 121 I CA -0.469 60.705 61.300 -0.210 0.000 1.127 121 I CB 2.075 40.022 38.000 -0.088 0.000 1.304 121 I HN 0.913 nan 8.210 nan 0.000 0.446 122 H N 2.343 121.349 119.070 -0.107 0.000 2.883 122 H HA 0.399 4.955 4.556 0.000 0.000 0.277 122 H C -1.757 173.531 175.328 -0.068 0.000 1.451 122 H CA -1.281 54.708 56.048 -0.098 0.000 1.157 122 H CB 1.098 30.785 29.762 -0.125 0.000 1.851 122 H HN 0.765 nan 8.280 nan 0.000 0.566 123 Q N 0.329 120.116 119.800 -0.022 0.000 2.260 123 Q HA 0.507 4.847 4.340 0.001 0.000 0.238 123 Q C -2.714 173.132 176.000 -0.256 0.000 0.948 123 Q CA -1.966 53.774 55.803 -0.104 0.000 0.895 123 Q CB 1.048 29.732 28.738 -0.090 0.000 1.218 123 Q HN 0.305 nan 8.270 nan 0.000 0.470 124 P HA -0.003 nan 4.420 nan 0.000 0.267 124 P C -1.112 176.076 177.300 -0.186 0.000 1.201 124 P CA 0.279 63.282 63.100 -0.162 0.000 0.775 124 P CB 0.405 32.037 31.700 -0.114 0.000 0.854 125 L N 1.613 122.740 121.223 -0.160 0.000 2.346 125 L HA 0.848 5.188 4.340 0.001 0.000 0.274 125 L C 0.833 177.655 176.870 -0.080 0.000 1.007 125 L CA -0.160 54.602 54.840 -0.129 0.000 0.818 125 L CB 2.096 44.078 42.059 -0.127 0.000 1.284 125 L HN 0.548 nan 8.230 nan 0.000 0.424 126 G N 0.610 109.371 108.800 -0.064 0.000 2.650 126 G HA2 0.745 4.705 3.960 0.001 0.000 0.310 126 G HA3 0.745 4.705 3.960 0.001 0.000 0.310 126 G C -1.491 173.387 174.900 -0.037 0.000 1.270 126 G CA -0.111 44.961 45.100 -0.047 0.000 0.810 126 G HN 0.843 nan 8.290 nan 0.000 0.493 127 G N -1.827 106.955 108.800 -0.030 0.000 2.698 127 G HA2 0.841 4.802 3.960 0.001 0.000 0.293 127 G HA3 0.841 4.802 3.960 0.001 0.000 0.293 127 G C -1.340 173.547 174.900 -0.021 0.000 1.437 127 G CA 0.438 45.523 45.100 -0.024 0.000 0.852 127 G HN 1.831 nan 8.290 nan 0.000 0.499 128 A N 0.179 122.988 122.820 -0.018 0.000 2.488 128 A HA 0.852 5.172 4.320 0.001 0.000 0.298 128 A C -0.954 176.623 177.584 -0.013 0.000 1.044 128 A CA -0.517 51.511 52.037 -0.016 0.000 0.693 128 A CB 2.382 21.372 19.000 -0.016 0.000 1.272 128 A HN 0.801 nan 8.150 nan 0.000 0.402 129 Q N 0.531 120.324 119.800 -0.011 0.000 2.421 129 Q HA 0.723 5.063 4.340 0.001 0.000 0.280 129 Q C 0.209 176.204 176.000 -0.008 0.000 1.085 129 Q CA 0.826 56.623 55.803 -0.009 0.000 0.807 129 Q CB 2.150 30.882 28.738 -0.009 0.000 1.405 129 Q HN 2.563 nan 8.270 nan 0.000 0.419 130 G N 1.365 110.161 108.800 -0.007 0.000 2.445 130 G HA2 -0.175 3.786 3.960 0.001 0.000 0.212 130 G HA3 -0.175 3.786 3.960 0.001 0.000 0.212 130 G C -1.097 173.799 174.900 -0.007 0.000 1.217 130 G CA -0.508 44.588 45.100 -0.007 0.000 1.002 130 G HN 0.639 nan 8.290 nan 0.000 0.574 131 Q N 0.361 120.157 119.800 -0.006 0.000 2.392 131 Q HA 0.466 4.806 4.340 0.001 0.000 0.262 131 Q C 1.815 177.811 176.000 -0.007 0.000 1.003 131 Q CA 0.198 55.998 55.803 -0.006 0.000 0.888 131 Q CB 1.152 29.887 28.738 -0.005 0.000 1.260 131 Q HN 1.276 nan 8.270 nan 0.000 0.435 132 A N 2.465 125.282 122.820 -0.006 0.000 1.927 132 A HA -0.246 4.074 4.320 0.001 0.000 0.220 132 A C 2.060 179.640 177.584 -0.007 0.000 1.185 132 A CA 2.460 54.493 52.037 -0.007 0.000 0.639 132 A CB -0.830 18.167 19.000 -0.006 0.000 0.820 132 A HN 0.842 nan 8.150 nan 0.000 0.451 133 T N -0.217 114.333 114.554 -0.006 0.000 2.788 133 T HA -0.138 4.212 4.350 0.001 0.000 0.268 133 T C 1.731 176.426 174.700 -0.007 0.000 1.044 133 T CA 1.748 63.844 62.100 -0.007 0.000 1.139 133 T CB -0.257 68.608 68.868 -0.006 0.000 0.867 133 T HN 0.723 nan 8.240 nan 0.000 0.454 134 E N 0.388 120.583 120.200 -0.008 0.000 2.107 134 E HA 0.033 4.384 4.350 0.001 0.000 0.191 134 E C 2.159 178.752 176.600 -0.010 0.000 0.982 134 E CA 0.687 57.081 56.400 -0.009 0.000 0.809 134 E CB -0.168 29.527 29.700 -0.008 0.000 0.756 134 E HN 0.461 nan 8.360 nan 0.000 0.459 135 I N 1.445 122.009 120.570 -0.010 0.000 2.286 135 I HA -0.255 3.915 4.170 0.001 0.000 0.248 135 I C 2.647 178.757 176.117 -0.012 0.000 1.115 135 I CA 1.139 62.432 61.300 -0.012 0.000 1.392 135 I CB -0.149 37.845 38.000 -0.011 0.000 1.065 135 I HN 0.138 nan 8.210 nan 0.000 0.418 136 E N 1.380 121.573 120.200 -0.011 0.000 2.072 136 E HA -0.220 4.131 4.350 0.001 0.000 0.191 136 E C 2.319 178.912 176.600 -0.012 0.000 0.985 136 E CA 1.150 57.543 56.400 -0.011 0.000 0.801 136 E CB 0.184 29.879 29.700 -0.009 0.000 0.750 136 E HN 0.303 nan 8.360 nan 0.000 0.452 137 I N 1.489 122.053 120.570 -0.011 0.000 2.127 137 I HA -0.264 3.906 4.170 0.001 0.000 0.241 137 I C 2.620 178.728 176.117 -0.015 0.000 1.075 137 I CA 1.490 62.783 61.300 -0.012 0.000 1.334 137 I CB -1.631 36.363 38.000 -0.011 0.000 1.040 137 I HN 0.196 nan 8.210 nan 0.000 0.405 138 A N 0.858 123.668 122.820 -0.016 0.000 1.902 138 A HA -0.137 4.183 4.320 0.001 0.000 0.217 138 A C 2.598 180.168 177.584 -0.022 0.000 1.181 138 A CA 2.177 54.203 52.037 -0.019 0.000 0.623 138 A CB -0.864 18.125 19.000 -0.019 0.000 0.818 138 A HN 0.437 nan 8.150 nan 0.000 0.443 139 A N -0.081 122.727 122.820 -0.020 0.000 1.865 139 A HA -0.216 4.104 4.320 0.001 0.000 0.217 139 A C 2.123 179.694 177.584 -0.022 0.000 1.191 139 A CA 1.968 53.992 52.037 -0.022 0.000 0.623 139 A CB -0.529 18.460 19.000 -0.018 0.000 0.826 139 A HN 0.549 nan 8.150 nan 0.000 0.444 140 K N -0.938 119.451 120.400 -0.018 0.000 2.103 140 K HA -0.178 4.142 4.320 0.001 0.000 0.207 140 K C 2.392 178.979 176.600 -0.021 0.000 1.048 140 K CA 1.525 57.801 56.287 -0.018 0.000 0.930 140 K CB -0.187 32.305 32.500 -0.014 0.000 0.716 140 K HN 0.522 nan 8.250 nan 0.000 0.444 141 R N 1.309 121.795 120.500 -0.022 0.000 2.070 141 R HA -0.095 4.245 4.340 0.001 0.000 0.232 141 R C 2.297 178.577 176.300 -0.034 0.000 1.138 141 R CA 1.417 57.502 56.100 -0.026 0.000 0.936 141 R CB -0.340 29.945 30.300 -0.025 0.000 0.839 141 R HN 0.173 nan 8.270 nan 0.000 0.429 142 I N 0.777 121.325 120.570 -0.037 0.000 2.286 142 I HA -0.259 3.912 4.170 0.001 0.000 0.248 142 I C 1.901 177.989 176.117 -0.047 0.000 1.115 142 I CA 1.149 62.421 61.300 -0.047 0.000 1.392 142 I CB 0.075 38.046 38.000 -0.049 0.000 1.065 142 I HN 0.328 nan 8.210 nan 0.000 0.418 143 L N -0.018 121.182 121.223 -0.037 0.000 2.093 143 L HA -0.223 4.117 4.340 0.001 0.000 0.208 143 L C 2.436 179.287 176.870 -0.032 0.000 1.085 143 L CA 1.081 55.901 54.840 -0.033 0.000 0.755 143 L CB -0.427 41.616 42.059 -0.025 0.000 0.904 143 L HN 0.307 nan 8.230 nan 0.000 0.435 144 L N -0.587 120.617 121.223 -0.030 0.000 2.093 144 L HA -0.219 4.122 4.340 0.001 0.000 0.208 144 L C 2.466 179.312 176.870 -0.039 0.000 1.085 144 L CA 1.122 55.945 54.840 -0.028 0.000 0.755 144 L CB -0.227 41.819 42.059 -0.023 0.000 0.904 144 L HN 0.293 nan 8.230 nan 0.000 0.435 145 L N -0.923 120.269 121.223 -0.052 0.000 2.093 145 L HA -0.210 4.130 4.340 0.001 0.000 0.208 145 L C 2.799 179.615 176.870 -0.090 0.000 1.085 145 L CA 0.947 55.741 54.840 -0.076 0.000 0.755 145 L CB -0.580 41.427 42.059 -0.085 0.000 0.904 145 L HN 0.274 nan 8.230 nan 0.000 0.435 146 R N 0.529 120.985 120.500 -0.072 0.000 2.091 146 R HA -0.195 4.145 4.340 0.001 0.000 0.238 146 R C 1.694 177.966 176.300 -0.047 0.000 1.136 146 R CA 2.152 58.213 56.100 -0.066 0.000 0.959 146 R CB -0.189 30.081 30.300 -0.050 0.000 0.856 146 R HN 0.352 nan 8.270 nan 0.000 0.437 147 D N -0.111 120.268 120.400 -0.035 0.000 2.097 147 D HA -0.137 4.504 4.640 0.001 0.000 0.197 147 D C 1.818 178.108 176.300 -0.016 0.000 0.984 147 D CA 1.240 55.229 54.000 -0.018 0.000 0.826 147 D CB -0.033 40.759 40.800 -0.013 0.000 0.973 147 D HN 0.152 nan 8.370 nan 0.000 0.460 148 K N 0.209 120.590 120.400 -0.031 0.000 2.063 148 K HA -0.115 4.206 4.320 0.001 0.000 0.208 148 K C 2.012 178.592 176.600 -0.034 0.000 1.048 148 K CA 0.890 57.160 56.287 -0.027 0.000 0.928 148 K CB -0.105 32.370 32.500 -0.043 0.000 0.713 148 K HN 0.116 nan 8.250 nan 0.000 0.442 149 L N 0.769 121.932 121.223 -0.100 0.000 2.027 149 L HA -0.192 4.148 4.340 0.001 0.000 0.206 149 L C 2.146 179.054 176.870 0.065 0.000 1.074 149 L CA 1.013 55.770 54.840 -0.138 0.000 0.745 149 L CB -0.621 41.245 42.059 -0.322 0.000 0.898 149 L HN 0.231 nan 8.230 nan 0.000 0.433 150 N N 0.461 119.179 118.700 0.030 0.000 2.149 150 N HA -0.182 4.558 4.740 0.001 0.000 0.188 150 N C 1.755 177.307 175.510 0.070 0.000 1.019 150 N CA 1.264 54.351 53.050 0.062 0.000 0.857 150 N CB -0.158 38.349 38.487 0.034 0.000 0.997 150 N HN 0.324 nan 8.380 nan 0.000 0.426 151 K N 0.288 120.719 120.400 0.052 0.000 2.057 151 K HA -0.032 4.289 4.320 0.001 0.000 0.207 151 K C 1.978 178.616 176.600 0.063 0.000 1.049 151 K CA 0.842 57.158 56.287 0.047 0.000 0.931 151 K CB -0.126 32.397 32.500 0.037 0.000 0.714 151 K HN -0.027 nan 8.250 nan 0.000 0.440 152 V N 1.946 121.919 119.914 0.099 0.000 2.358 152 V HA -0.233 3.888 4.120 0.001 0.000 0.246 152 V C 2.267 178.390 176.094 0.049 0.000 1.047 152 V CA 1.469 63.824 62.300 0.092 0.000 1.035 152 V CB -0.393 31.508 31.823 0.130 0.000 0.658 152 V HN 0.313 nan 8.190 nan 0.000 0.452 153 L N -0.062 121.233 121.223 0.120 0.000 2.043 153 L HA -0.246 4.095 4.340 0.001 0.000 0.212 153 L C 2.739 179.624 176.870 0.025 0.000 1.075 153 L CA 1.830 56.711 54.840 0.069 0.000 0.752 153 L CB -0.743 41.409 42.059 0.155 0.000 0.891 153 L HN 0.413 nan 8.230 nan 0.000 0.432 154 A N 0.028 122.866 122.820 0.031 0.000 1.883 154 A HA -0.254 4.066 4.320 0.001 0.000 0.217 154 A C 2.061 179.633 177.584 -0.020 0.000 1.186 154 A CA 1.944 53.978 52.037 -0.004 0.000 0.624 154 A CB -0.520 18.484 19.000 0.006 0.000 0.822 154 A HN 0.524 nan 8.150 nan 0.000 0.444 155 E N -0.667 119.532 120.200 -0.003 0.000 2.051 155 E HA -0.186 4.165 4.350 0.001 0.000 0.192 155 E C 2.225 178.812 176.600 -0.021 0.000 0.991 155 E CA 1.035 57.431 56.400 -0.006 0.000 0.799 155 E CB -0.214 29.495 29.700 0.017 0.000 0.748 155 E HN 0.353 nan 8.360 nan 0.000 0.449 156 R N 0.345 120.827 120.500 -0.029 0.000 2.148 156 R HA -0.057 4.283 4.340 0.001 0.000 0.227 156 R C 2.460 178.727 176.300 -0.055 0.000 1.103 156 R CA 1.726 57.798 56.100 -0.047 0.000 0.983 156 R CB -0.755 29.495 30.300 -0.083 0.000 0.874 156 R HN 0.398 nan 8.270 nan 0.000 0.451 157 T N -4.390 110.126 114.554 -0.063 0.000 3.033 157 T HA 0.225 4.575 4.350 0.001 0.000 0.248 157 T C 1.522 176.149 174.700 -0.121 0.000 1.040 157 T CA 0.942 62.984 62.100 -0.096 0.000 1.133 157 T CB 0.490 69.273 68.868 -0.143 0.000 0.895 157 T HN 0.327 nan 8.240 nan 0.000 0.465 158 G N 0.853 109.590 108.800 -0.104 0.000 2.213 158 G HA2 -0.179 3.781 3.960 0.001 0.000 0.226 158 G HA3 -0.179 3.781 3.960 0.001 0.000 0.226 158 G C 0.014 174.843 174.900 -0.120 0.000 0.992 158 G CA -0.214 44.829 45.100 -0.096 0.000 0.632 158 G HN 0.620 nan 8.290 nan 0.000 0.511 159 Q N 1.631 121.324 119.800 -0.177 0.000 2.352 159 Q HA 0.352 4.693 4.340 0.001 0.000 0.260 159 Q C -2.088 173.854 176.000 -0.097 0.000 0.976 159 Q CA -1.156 54.531 55.803 -0.193 0.000 0.881 159 Q CB 1.185 29.726 28.738 -0.329 0.000 1.235 159 Q HN 0.403 nan 8.270 nan 0.000 0.419 160 P HA -0.021 nan 4.420 nan 0.000 0.274 160 P C 0.728 178.019 177.300 -0.014 0.000 1.231 160 P CA -0.351 62.730 63.100 -0.032 0.000 0.790 160 P CB 0.841 32.528 31.700 -0.023 0.000 0.951 161 L N 2.443 123.664 121.223 -0.002 0.000 2.013 161 L HA -0.227 4.114 4.340 0.001 0.000 0.212 161 L C 2.375 179.256 176.870 0.018 0.000 1.073 161 L CA 2.149 56.996 54.840 0.012 0.000 0.753 161 L CB -1.425 40.641 42.059 0.011 0.000 0.890 161 L HN 0.366 nan 8.230 nan 0.000 0.432 162 E N -1.083 119.125 120.200 0.014 0.000 2.097 162 E HA -0.202 4.148 4.350 0.001 0.000 0.196 162 E C 2.131 178.749 176.600 0.030 0.000 1.000 162 E CA 1.659 58.070 56.400 0.018 0.000 0.804 162 E CB -0.239 29.469 29.700 0.012 0.000 0.740 162 E HN 0.414 nan 8.360 nan 0.000 0.454 163 V N 0.605 120.537 119.914 0.030 0.000 2.358 163 V HA -0.240 3.880 4.120 0.001 0.000 0.246 163 V C 2.145 178.299 176.094 0.100 0.000 1.047 163 V CA 1.258 63.592 62.300 0.057 0.000 1.035 163 V CB -0.379 31.462 31.823 0.030 0.000 0.658 163 V HN 0.322 nan 8.190 nan 0.000 0.452 164 I N 0.317 120.940 120.570 0.087 0.000 2.179 164 I HA -0.216 3.954 4.170 0.001 0.000 0.242 164 I C 2.553 178.723 176.117 0.088 0.000 1.088 164 I CA 1.654 63.027 61.300 0.123 0.000 1.357 164 I CB -1.342 36.715 38.000 0.094 0.000 1.051 164 I HN 0.482 nan 8.210 nan 0.000 0.409 165 E N 0.285 120.519 120.200 0.056 0.000 2.097 165 E HA -0.268 4.082 4.350 0.001 0.000 0.196 165 E C 2.354 178.975 176.600 0.036 0.000 1.000 165 E CA 1.244 57.666 56.400 0.037 0.000 0.804 165 E CB -0.259 29.456 29.700 0.024 0.000 0.740 165 E HN 0.408 nan 8.360 nan 0.000 0.454 166 R N 0.850 121.376 120.500 0.043 0.000 2.066 166 R HA -0.143 4.198 4.340 0.001 0.000 0.232 166 R C 1.440 177.765 176.300 0.040 0.000 1.131 166 R CA 1.731 57.854 56.100 0.038 0.000 0.955 166 R CB 0.019 30.344 30.300 0.042 0.000 0.851 166 R HN 0.056 nan 8.270 nan 0.000 0.432 167 D N -0.613 119.825 120.400 0.063 0.000 2.310 167 D HA -0.090 4.551 4.640 0.001 0.000 0.212 167 D C 1.329 177.633 176.300 0.006 0.000 0.965 167 D CA 1.502 55.526 54.000 0.040 0.000 0.879 167 D CB 0.118 40.971 40.800 0.088 0.000 0.921 167 D HN 0.432 nan 8.370 nan 0.000 0.510 168 T N -3.146 111.425 114.554 0.028 0.000 3.105 168 T HA 0.056 4.406 4.350 0.001 0.000 0.253 168 T C 1.275 175.987 174.700 0.020 0.000 1.047 168 T CA -0.174 61.941 62.100 0.025 0.000 0.944 168 T CB 0.384 69.280 68.868 0.046 0.000 1.016 168 T HN -0.167 nan 8.240 nan 0.000 0.544 169 D N 1.946 122.354 120.400 0.012 0.000 2.149 169 D HA -0.084 4.557 4.640 0.001 0.000 0.198 169 D C 0.931 177.230 176.300 -0.001 0.000 0.990 169 D CA 1.044 55.045 54.000 0.002 0.000 0.839 169 D CB 0.299 41.102 40.800 0.005 0.000 0.948 169 D HN 0.473 nan 8.370 nan 0.000 0.460 170 R N -0.217 120.288 120.500 0.008 0.000 2.867 170 R HA 0.297 4.638 4.340 0.001 0.000 0.268 170 R C -1.095 175.216 176.300 0.018 0.000 1.014 170 R CA -0.934 55.176 56.100 0.016 0.000 0.946 170 R CB 0.644 30.958 30.300 0.022 0.000 1.208 170 R HN -0.083 nan 8.270 nan 0.000 0.477 171 D N 1.823 122.242 120.400 0.031 0.000 2.502 171 D HA -0.065 4.576 4.640 0.001 0.000 0.249 171 D C -0.277 175.938 176.300 -0.142 0.000 1.188 171 D CA 0.957 54.912 54.000 -0.074 0.000 0.890 171 D CB 0.107 40.891 40.800 -0.026 0.000 1.140 171 D HN 0.370 nan 8.370 nan 0.000 0.505 172 N N 3.228 121.768 118.700 -0.267 0.000 2.621 172 N HA 0.162 4.902 4.740 0.001 0.000 0.237 172 N C -0.953 174.385 175.510 -0.288 0.000 0.997 172 N CA -0.591 52.342 53.050 -0.194 0.000 0.918 172 N CB 0.318 38.704 38.487 -0.168 0.000 1.122 172 N HN 0.062 nan 8.380 nan 0.000 0.510 173 F N 2.382 122.290 119.950 -0.069 0.000 2.427 173 F HA 0.341 4.868 4.527 -0.000 0.000 0.352 173 F C 0.644 176.399 175.800 -0.075 0.000 1.100 173 F CA -0.130 57.830 58.000 -0.067 0.000 1.191 173 F CB 1.025 39.998 39.000 -0.044 0.000 1.128 173 F HN 0.140 nan 8.300 nan 0.000 0.533 174 K N 1.735 122.184 120.400 0.082 0.000 2.371 174 K HA 0.468 4.788 4.320 0.001 0.000 0.251 174 K C -0.501 176.125 176.600 0.043 0.000 0.934 174 K CA -0.923 55.377 56.287 0.021 0.000 0.798 174 K CB 2.136 34.598 32.500 -0.063 0.000 1.204 174 K HN 0.675 nan 8.250 nan 0.000 0.427 175 S N 0.542 116.261 115.700 0.033 0.000 2.655 175 S HA 0.280 4.750 4.470 0.001 0.000 0.265 175 S C 1.234 175.851 174.600 0.028 0.000 1.240 175 S CA -0.157 58.062 58.200 0.031 0.000 0.986 175 S CB 1.345 64.559 63.200 0.023 0.000 0.985 175 S HN 0.694 nan 8.310 nan 0.000 0.562 176 A N 0.557 123.394 122.820 0.028 0.000 1.933 176 A HA -0.031 4.289 4.320 0.001 0.000 0.218 176 A C 1.971 179.573 177.584 0.031 0.000 1.175 176 A CA 1.651 53.706 52.037 0.030 0.000 0.628 176 A CB -1.178 17.840 19.000 0.029 0.000 0.814 176 A HN 0.870 nan 8.150 nan 0.000 0.444 177 E N 0.479 120.696 120.200 0.028 0.000 2.077 177 E HA -0.166 4.184 4.350 0.001 0.000 0.193 177 E C 1.872 178.493 176.600 0.036 0.000 0.989 177 E CA 1.628 58.045 56.400 0.029 0.000 0.800 177 E CB -0.328 29.386 29.700 0.024 0.000 0.746 177 E HN 0.772 nan 8.360 nan 0.000 0.452 178 E N 0.307 120.527 120.200 0.034 0.000 2.150 178 E HA -0.095 4.255 4.350 0.001 0.000 0.193 178 E C 2.013 178.649 176.600 0.060 0.000 0.985 178 E CA 0.837 57.261 56.400 0.040 0.000 0.814 178 E CB -0.135 29.574 29.700 0.014 0.000 0.752 178 E HN 0.276 nan 8.360 nan 0.000 0.466 179 A N 1.267 124.114 122.820 0.046 0.000 1.930 179 A HA -0.146 4.174 4.320 0.001 0.000 0.217 179 A C 2.152 179.791 177.584 0.090 0.000 1.175 179 A CA 0.864 52.940 52.037 0.065 0.000 0.627 179 A CB -0.433 18.590 19.000 0.038 0.000 0.815 179 A HN 0.211 nan 8.150 nan 0.000 0.443 180 L N 0.323 121.582 121.223 0.060 0.000 2.017 180 L HA -0.147 4.193 4.340 0.001 0.000 0.208 180 L C 2.237 179.139 176.870 0.054 0.000 1.073 180 L CA 2.392 57.257 54.840 0.042 0.000 0.745 180 L CB -0.656 41.420 42.059 0.028 0.000 0.894 180 L HN 0.441 nan 8.230 nan 0.000 0.432 181 E N -1.276 118.967 120.200 0.072 0.000 2.153 181 E HA -0.279 4.071 4.350 0.001 0.000 0.194 181 E C 2.100 178.765 176.600 0.107 0.000 0.988 181 E CA 1.400 57.845 56.400 0.075 0.000 0.811 181 E CB -0.579 29.170 29.700 0.080 0.000 0.746 181 E HN 0.607 nan 8.360 nan 0.000 0.466 182 Y N 0.661 120.958 120.300 -0.005 0.000 2.457 182 Y HA 0.084 4.635 4.550 0.001 0.000 0.292 182 Y C 1.565 177.458 175.900 -0.012 0.000 1.125 182 Y CA 1.309 59.406 58.100 -0.006 0.000 1.254 182 Y CB 0.361 38.819 38.460 -0.004 0.000 1.012 182 Y HN 0.191 nan 8.280 nan 0.000 0.555 183 G N -0.638 108.191 108.800 0.049 0.000 2.144 183 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 183 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 183 G C 0.870 175.777 174.900 0.012 0.000 0.988 183 G CA 0.350 45.437 45.100 -0.022 0.000 0.659 183 G HN 0.390 nan 8.290 nan 0.000 0.522 184 L N 0.053 121.325 121.223 0.083 0.000 2.131 184 L HA 0.371 4.711 4.340 0.001 0.000 0.206 184 L C 1.783 178.657 176.870 0.008 0.000 1.087 184 L CA 1.450 56.328 54.840 0.063 0.000 0.767 184 L CB -0.169 41.950 42.059 0.100 0.000 0.917 184 L HN 0.626 nan 8.230 nan 0.000 0.441 185 I N -5.588 114.983 120.570 0.001 0.000 3.108 185 I HA 0.364 4.534 4.170 0.001 0.000 0.312 185 I C -0.315 175.762 176.117 -0.067 0.000 1.095 185 I CA -0.781 60.495 61.300 -0.041 0.000 1.000 185 I CB 1.877 39.866 38.000 -0.018 0.000 1.229 185 I HN -0.198 nan 8.210 nan 0.000 0.454 186 D N 0.702 121.020 120.400 -0.136 0.000 2.423 186 D HA 0.162 4.803 4.640 0.001 0.000 0.212 186 D C 0.021 176.254 176.300 -0.112 0.000 1.060 186 D CA 0.704 54.623 54.000 -0.136 0.000 0.872 186 D CB 1.125 41.806 40.800 -0.197 0.000 1.012 186 D HN 0.488 nan 8.370 nan 0.000 0.503 187 K N 0.559 120.887 120.400 -0.120 0.000 2.546 187 K HA 0.419 4.740 4.320 0.001 0.000 0.264 187 K C -1.778 174.879 176.600 0.095 0.000 0.937 187 K CA -0.549 55.738 56.287 -0.000 0.000 0.833 187 K CB 2.215 34.741 32.500 0.042 0.000 1.378 187 K HN -0.219 nan 8.250 nan 0.000 0.432 188 I N 4.862 125.489 120.570 0.096 0.000 2.339 188 I HA 0.251 4.421 4.170 0.001 0.000 0.290 188 I C -0.149 176.027 176.117 0.099 0.000 0.994 188 I CA -0.927 60.429 61.300 0.093 0.000 1.191 188 I CB 1.224 39.256 38.000 0.053 0.000 1.343 188 I HN 0.423 nan 8.210 nan 0.000 0.458 189 L N 6.502 127.780 121.223 0.092 0.000 2.410 189 L HA 0.203 4.543 4.340 0.001 0.000 0.273 189 L C 1.161 178.037 176.870 0.010 0.000 1.152 189 L CA 0.147 55.006 54.840 0.032 0.000 0.855 189 L CB 0.826 42.862 42.059 -0.038 0.000 1.129 189 L HN 0.784 nan 8.230 nan 0.000 0.463 190 T N -1.503 113.054 114.554 0.005 0.000 3.447 190 T HA 0.448 4.798 4.350 0.001 0.000 0.218 190 T C 0.449 175.144 174.700 -0.008 0.000 0.972 190 T CA 0.467 62.567 62.100 0.001 0.000 1.264 190 T CB 0.237 69.111 68.868 0.009 0.000 1.284 190 T HN 0.733 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.067 119.070 -0.006 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 191 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496