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 3kti_1_G 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 40.831 40.800 0.052 0.000 0.688 19 I N 1.622 122.126 120.570 -0.109 0.000 2.867 19 I HA -0.014 4.156 4.170 -0.000 0.000 0.265 19 I C 1.200 177.203 176.117 -0.191 0.000 1.162 19 I CA 0.815 61.998 61.300 -0.195 0.000 1.471 19 I CB -0.459 37.344 38.000 -0.328 0.000 1.123 19 I HN 0.470 nan 8.210 nan 0.000 0.440 20 Y N 1.059 121.358 120.300 -0.002 0.000 2.293 20 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 20 Y C 2.836 178.728 175.900 -0.014 0.000 1.137 20 Y CA 1.244 59.339 58.100 -0.009 0.000 1.202 20 Y CB -0.875 37.580 38.460 -0.008 0.000 0.990 20 Y HN 0.108 nan 8.280 nan 0.000 0.537 21 S N -0.295 115.478 115.700 0.121 0.000 2.383 21 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 21 S C 2.032 176.660 174.600 0.047 0.000 1.026 21 S CA 1.233 59.474 58.200 0.068 0.000 0.981 21 S CB -0.228 62.997 63.200 0.041 0.000 0.818 21 S HN 0.250 nan 8.310 nan 0.000 0.472 22 R N 1.183 121.697 120.500 0.024 0.000 2.096 22 R HA 0.086 4.426 4.340 -0.000 0.000 0.235 22 R C 1.705 178.012 176.300 0.012 0.000 1.127 22 R CA 1.047 57.153 56.100 0.010 0.000 0.968 22 R CB -0.805 29.486 30.300 -0.014 0.000 0.861 22 R HN 0.280 nan 8.270 nan 0.000 0.440 23 L N -0.207 121.024 121.223 0.014 0.000 2.179 23 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 23 L C 1.952 178.822 176.870 -0.001 0.000 1.096 23 L CA 0.938 55.777 54.840 -0.001 0.000 0.779 23 L CB -0.800 41.259 42.059 0.001 0.000 0.922 23 L HN 0.194 nan 8.230 nan 0.000 0.443 24 L N -0.260 120.985 121.223 0.037 0.000 2.083 24 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 24 L C 2.375 179.286 176.870 0.068 0.000 1.083 24 L CA 1.750 56.623 54.840 0.056 0.000 0.752 24 L CB -0.596 41.516 42.059 0.089 0.000 0.899 24 L HN 0.196 nan 8.230 nan 0.000 0.433 25 K N -0.503 119.936 120.400 0.064 0.000 2.152 25 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 25 K C 1.046 177.661 176.600 0.025 0.000 1.048 25 K CA 1.728 58.050 56.287 0.059 0.000 0.933 25 K CB -0.296 32.232 32.500 0.047 0.000 0.721 25 K HN 0.408 nan 8.250 nan 0.000 0.447 26 D N 0.094 120.499 120.400 0.008 0.000 2.319 26 D HA 0.061 4.701 4.640 -0.000 0.000 0.230 26 D C -0.546 175.742 176.300 -0.020 0.000 1.094 26 D CA 0.063 54.059 54.000 -0.007 0.000 0.856 26 D CB 0.161 40.954 40.800 -0.011 0.000 0.915 26 D HN 0.060 nan 8.370 nan 0.000 0.517 27 R N -0.247 120.245 120.500 -0.012 0.000 3.531 27 R HA -0.166 4.174 4.340 -0.000 0.000 0.280 27 R C -0.712 175.553 176.300 -0.057 0.000 1.130 27 R CA 0.336 56.425 56.100 -0.018 0.000 0.757 27 R CB -2.242 28.047 30.300 -0.019 0.000 1.218 27 R HN 0.339 nan 8.270 nan 0.000 0.454 28 I N 1.318 121.827 120.570 -0.102 0.000 2.378 28 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 28 I C 0.468 176.474 176.117 -0.186 0.000 0.992 28 I CA -0.813 60.335 61.300 -0.252 0.000 1.154 28 I CB 1.583 39.330 38.000 -0.421 0.000 1.315 28 I HN 0.032 nan 8.210 nan 0.000 0.448 29 I N 6.347 126.810 120.570 -0.179 0.000 2.441 29 I HA 0.368 4.537 4.170 -0.000 0.000 0.295 29 I C -0.329 175.739 176.117 -0.082 0.000 0.994 29 I CA -0.670 60.580 61.300 -0.082 0.000 1.144 29 I CB 1.765 39.754 38.000 -0.019 0.000 1.314 29 I HN 0.376 nan 8.210 nan 0.000 0.445 30 M N 7.254 126.823 119.600 -0.053 0.000 2.061 30 M HA 0.341 4.821 4.480 -0.000 0.000 0.346 30 M C -0.806 175.470 176.300 -0.039 0.000 1.112 30 M CA -0.379 54.908 55.300 -0.021 0.000 1.021 30 M CB 1.194 33.755 32.600 -0.064 0.000 1.530 30 M HN 0.439 nan 8.290 nan 0.000 0.437 31 L N 3.725 124.966 121.223 0.030 0.000 2.371 31 L HA 0.497 4.837 4.340 -0.000 0.000 0.262 31 L C 0.547 177.438 176.870 0.034 0.000 1.054 31 L CA -0.092 54.762 54.840 0.023 0.000 0.924 31 L CB 0.558 42.651 42.059 0.057 0.000 1.295 31 L HN 0.885 nan 8.230 nan 0.000 0.441 32 G N 1.304 110.101 108.800 -0.004 0.000 4.044 32 G HA2 0.289 4.249 3.960 -0.000 0.000 0.297 32 G HA3 0.289 4.249 3.960 -0.000 0.000 0.297 32 G C -0.022 174.884 174.900 0.010 0.000 1.101 32 G CA 0.408 45.519 45.100 0.019 0.000 0.884 32 G HN 0.580 nan 8.290 nan 0.000 0.538 33 S N -1.433 114.271 115.700 0.006 0.000 2.752 33 S HA 0.774 5.244 4.470 -0.000 0.000 0.284 33 S C -0.190 174.420 174.600 0.016 0.000 1.189 33 S CA -0.297 57.908 58.200 0.009 0.000 0.835 33 S CB 1.192 64.388 63.200 -0.007 0.000 1.192 33 S HN 0.939 nan 8.310 nan 0.000 0.506 34 A N 0.717 123.547 122.820 0.017 0.000 2.511 34 A HA 0.503 4.823 4.320 -0.000 0.000 0.242 34 A C 0.170 177.764 177.584 0.017 0.000 1.069 34 A CA -0.404 51.645 52.037 0.020 0.000 0.763 34 A CB -0.824 18.188 19.000 0.019 0.000 1.001 34 A HN 0.698 nan 8.150 nan 0.000 0.498 35 I N 3.412 123.996 120.570 0.024 0.000 2.421 35 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 35 I C -0.093 176.033 176.117 0.015 0.000 1.089 35 I CA -0.082 61.232 61.300 0.023 0.000 1.354 35 I CB 0.161 38.182 38.000 0.036 0.000 1.413 35 I HN 0.836 nan 8.210 nan 0.000 0.513 36 D N 3.461 123.867 120.400 0.010 0.000 2.687 36 D HA 0.214 4.854 4.640 -0.000 0.000 0.264 36 D C 0.308 176.611 176.300 0.004 0.000 1.091 36 D CA -0.626 53.377 54.000 0.005 0.000 1.123 36 D CB 0.668 41.469 40.800 0.002 0.000 1.407 36 D HN 0.167 nan 8.370 nan 0.000 0.591 37 D N -0.636 119.765 120.400 0.001 0.000 2.104 37 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 37 D C 1.439 177.737 176.300 -0.002 0.000 0.994 37 D CA 1.079 55.079 54.000 -0.000 0.000 0.830 37 D CB -0.158 40.640 40.800 -0.003 0.000 0.959 37 D HN 0.339 nan 8.370 nan 0.000 0.452 38 N N 0.306 119.003 118.700 -0.005 0.000 2.069 38 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 38 N C 2.068 177.571 175.510 -0.012 0.000 1.031 38 N CA 0.694 53.738 53.050 -0.010 0.000 0.852 38 N CB -0.482 37.998 38.487 -0.012 0.000 1.018 38 N HN 0.102 nan 8.380 nan 0.000 0.423 39 V N 1.790 121.699 119.914 -0.010 0.000 2.343 39 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 39 V C 2.495 178.588 176.094 -0.002 0.000 1.051 39 V CA 1.764 64.057 62.300 -0.012 0.000 1.036 39 V CB -0.950 30.869 31.823 -0.008 0.000 0.654 39 V HN 0.296 nan 8.190 nan 0.000 0.451 40 A N 0.652 123.476 122.820 0.008 0.000 1.858 40 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 40 A C 2.060 179.652 177.584 0.012 0.000 1.190 40 A CA 2.090 54.138 52.037 0.019 0.000 0.617 40 A CB -0.736 18.278 19.000 0.023 0.000 0.827 40 A HN 0.590 nan 8.150 nan 0.000 0.443 41 N N 0.046 118.748 118.700 0.003 0.000 2.205 41 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 41 N C 1.990 177.496 175.510 -0.006 0.000 1.015 41 N CA 1.482 54.531 53.050 -0.003 0.000 0.862 41 N CB -0.539 37.944 38.487 -0.008 0.000 0.986 41 N HN 0.503 nan 8.380 nan 0.000 0.429 42 S N 0.593 116.286 115.700 -0.012 0.000 2.355 42 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 42 S C 1.875 176.469 174.600 -0.010 0.000 1.031 42 S CA 0.497 58.684 58.200 -0.021 0.000 0.993 42 S CB -0.048 63.132 63.200 -0.033 0.000 0.859 42 S HN 0.083 nan 8.310 nan 0.000 0.453 43 I N 1.615 122.185 120.570 -0.001 0.000 2.226 43 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 43 I C 2.456 178.589 176.117 0.028 0.000 1.100 43 I CA 0.939 62.248 61.300 0.014 0.000 1.374 43 I CB -1.589 36.425 38.000 0.025 0.000 1.057 43 I HN 0.199 nan 8.210 nan 0.000 0.413 44 V N 0.787 120.717 119.914 0.026 0.000 2.332 44 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 44 V C 2.637 178.750 176.094 0.033 0.000 1.055 44 V CA 1.988 64.305 62.300 0.028 0.000 1.038 44 V CB -0.601 31.231 31.823 0.014 0.000 0.651 44 V HN 0.389 nan 8.190 nan 0.000 0.450 45 S N -0.523 115.191 115.700 0.023 0.000 2.348 45 S HA -0.293 4.177 4.470 -0.000 0.000 0.221 45 S C 1.945 176.592 174.600 0.077 0.000 1.033 45 S CA 1.770 59.988 58.200 0.030 0.000 1.010 45 S CB -0.372 62.824 63.200 -0.007 0.000 0.891 45 S HN 0.691 nan 8.310 nan 0.000 0.442 46 Q N 0.620 120.460 119.800 0.066 0.000 2.135 46 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 46 Q C 2.224 178.317 176.000 0.155 0.000 0.981 46 Q CA 1.100 56.976 55.803 0.122 0.000 0.856 46 Q CB -0.447 28.331 28.738 0.067 0.000 0.902 46 Q HN 0.465 nan 8.270 nan 0.000 0.425 47 L N 0.236 121.518 121.223 0.099 0.000 2.017 47 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 47 L C 2.292 179.220 176.870 0.096 0.000 1.073 47 L CA 1.008 55.899 54.840 0.084 0.000 0.745 47 L CB -0.352 41.746 42.059 0.066 0.000 0.894 47 L HN 0.262 nan 8.230 nan 0.000 0.432 48 L N -1.628 119.661 121.223 0.108 0.000 2.093 48 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 48 L C 2.526 179.480 176.870 0.139 0.000 1.085 48 L CA 1.009 55.916 54.840 0.111 0.000 0.755 48 L CB -0.511 41.601 42.059 0.088 0.000 0.904 48 L HN 0.192 nan 8.230 nan 0.000 0.435 49 F N 0.947 120.906 119.950 0.015 0.000 2.084 49 F HA -0.193 4.334 4.527 0.000 0.000 0.296 49 F C 2.206 178.013 175.800 0.012 0.000 1.111 49 F CA 1.513 59.519 58.000 0.011 0.000 1.224 49 F CB -0.318 38.686 39.000 0.005 0.000 0.991 49 F HN -0.151 nan 8.300 nan 0.000 0.471 50 L N -0.081 121.101 121.223 -0.068 0.000 2.083 50 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 50 L C 2.751 179.536 176.870 -0.143 0.000 1.083 50 L CA 1.106 55.843 54.840 -0.171 0.000 0.752 50 L CB -1.249 40.796 42.059 -0.024 0.000 0.899 50 L HN 0.262 nan 8.230 nan 0.000 0.433 51 A N 0.107 122.893 122.820 -0.057 0.000 1.933 51 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 51 A C 2.546 180.093 177.584 -0.062 0.000 1.175 51 A CA 1.743 53.761 52.037 -0.031 0.000 0.628 51 A CB -0.598 18.421 19.000 0.032 0.000 0.814 51 A HN 0.404 nan 8.150 nan 0.000 0.444 52 A N -0.294 122.472 122.820 -0.089 0.000 1.855 52 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 52 A C 1.908 179.396 177.584 -0.160 0.000 1.191 52 A CA 1.604 53.583 52.037 -0.097 0.000 0.613 52 A CB -0.544 18.408 19.000 -0.080 0.000 0.829 52 A HN 0.447 nan 8.150 nan 0.000 0.442 53 E N -0.057 119.964 120.200 -0.299 0.000 2.086 53 E HA -0.199 4.151 4.350 -0.000 0.000 0.205 53 E C -0.116 176.391 176.600 -0.156 0.000 1.027 53 E CA 1.722 57.950 56.400 -0.287 0.000 0.830 53 E CB -0.213 29.248 29.700 -0.399 0.000 0.751 53 E HN 0.618 nan 8.360 nan 0.000 0.456 54 D N -1.890 118.434 120.400 -0.127 0.000 2.419 54 D HA 0.074 4.714 4.640 -0.000 0.000 0.219 54 D C -2.389 173.873 176.300 -0.063 0.000 1.349 54 D CA -1.326 52.626 54.000 -0.080 0.000 0.964 54 D CB 1.329 42.087 40.800 -0.069 0.000 1.463 54 D HN -0.215 nan 8.370 nan 0.000 0.573 55 P HA -0.017 nan 4.420 nan 0.000 0.239 55 P C 0.453 177.731 177.300 -0.038 0.000 1.184 55 P CA 0.580 63.655 63.100 -0.041 0.000 0.760 55 P CB 0.734 32.411 31.700 -0.039 0.000 0.884 56 E N 0.172 120.351 120.200 -0.035 0.000 2.206 56 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 56 E C 0.804 177.390 176.600 -0.022 0.000 0.935 56 E CA 0.150 56.533 56.400 -0.028 0.000 0.875 56 E CB -0.159 29.526 29.700 -0.025 0.000 0.841 56 E HN 0.253 nan 8.360 nan 0.000 0.477 57 K N 3.103 123.488 120.400 -0.025 0.000 2.447 57 K HA -0.025 4.295 4.320 -0.000 0.000 0.281 57 K C 0.380 176.973 176.600 -0.012 0.000 1.031 57 K CA -0.039 56.237 56.287 -0.018 0.000 1.019 57 K CB 0.433 32.918 32.500 -0.025 0.000 0.918 57 K HN 0.046 nan 8.250 nan 0.000 0.476 58 E N 3.789 123.989 120.200 0.000 0.000 2.442 58 E HA 0.049 4.399 4.350 -0.000 0.000 0.260 58 E C -0.377 176.230 176.600 0.012 0.000 1.148 58 E CA -0.089 56.318 56.400 0.012 0.000 0.976 58 E CB 0.625 30.343 29.700 0.029 0.000 0.967 58 E HN 0.401 nan 8.360 nan 0.000 0.454 59 I N 0.770 121.353 120.570 0.022 0.000 2.608 59 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 59 I C -0.725 175.418 176.117 0.044 0.000 1.049 59 I CA -0.979 60.333 61.300 0.020 0.000 1.063 59 I CB 2.331 40.342 38.000 0.017 0.000 1.248 59 I HN 0.440 nan 8.210 nan 0.000 0.424 60 S N 5.547 121.263 115.700 0.026 0.000 2.449 60 S HA 0.541 5.011 4.470 -0.000 0.000 0.310 60 S C -0.800 173.819 174.600 0.031 0.000 1.096 60 S CA -0.437 57.808 58.200 0.074 0.000 1.095 60 S CB 1.549 64.805 63.200 0.093 0.000 1.007 60 S HN 0.361 nan 8.310 nan 0.000 0.474 61 L N 5.009 126.326 121.223 0.156 0.000 2.295 61 L HA 0.513 4.853 4.340 -0.000 0.000 0.281 61 L C -1.669 175.411 176.870 0.350 0.000 1.018 61 L CA -0.436 54.496 54.840 0.155 0.000 0.841 61 L CB 0.101 42.233 42.059 0.122 0.000 1.218 61 L HN 0.503 nan 8.230 nan 0.000 0.424 62 Y N 5.816 126.151 120.300 0.059 0.000 2.316 62 Y HA 0.486 5.036 4.550 -0.000 0.000 0.331 62 Y C 0.197 176.130 175.900 0.056 0.000 1.083 62 Y CA -1.094 57.042 58.100 0.060 0.000 1.206 62 Y CB 0.908 39.405 38.460 0.062 0.000 1.195 62 Y HN 0.424 nan 8.280 nan 0.000 0.497 63 I N 3.803 124.487 120.570 0.190 0.000 2.418 63 I HA 0.285 4.454 4.170 -0.000 0.000 0.287 63 I C -0.397 175.774 176.117 0.089 0.000 1.008 63 I CA -0.624 60.751 61.300 0.124 0.000 1.104 63 I CB 1.687 39.750 38.000 0.106 0.000 1.264 63 I HN 0.455 nan 8.210 nan 0.000 0.438 64 N N 4.313 123.062 118.700 0.081 0.000 2.685 64 N HA 0.338 5.078 4.740 -0.000 0.000 0.252 64 N C -1.670 173.873 175.510 0.056 0.000 1.261 64 N CA -0.144 52.945 53.050 0.064 0.000 0.768 64 N CB 1.364 39.892 38.487 0.068 0.000 1.304 64 N HN 0.584 nan 8.380 nan 0.000 0.536 65 S N 2.368 118.099 115.700 0.052 0.000 2.537 65 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 65 S C -2.483 172.141 174.600 0.040 0.000 1.142 65 S CA -1.073 57.154 58.200 0.045 0.000 0.870 65 S CB 1.729 64.958 63.200 0.048 0.000 1.112 65 S HN 0.296 nan 8.310 nan 0.000 0.466 66 P HA 0.305 nan 4.420 nan 0.000 0.255 66 P C 0.892 178.206 177.300 0.025 0.000 1.248 66 P CA 0.917 64.036 63.100 0.032 0.000 0.807 66 P CB -0.109 31.615 31.700 0.039 0.000 1.150 67 G N -0.948 107.873 108.800 0.034 0.000 2.472 67 G HA2 0.259 4.219 3.960 -0.000 0.000 0.205 67 G HA3 0.259 4.219 3.960 -0.000 0.000 0.205 67 G C -0.171 174.752 174.900 0.039 0.000 1.270 67 G CA -0.282 44.844 45.100 0.042 0.000 0.974 67 G HN 0.609 nan 8.290 nan 0.000 0.542 68 G N -1.712 107.110 108.800 0.037 0.000 2.491 68 G HA2 0.562 4.522 3.960 -0.000 0.000 0.183 68 G HA3 0.562 4.522 3.960 -0.000 0.000 0.183 68 G C 0.302 175.207 174.900 0.008 0.000 1.221 68 G CA 0.968 46.082 45.100 0.023 0.000 0.996 68 G HN 2.311 nan 8.290 nan 0.000 0.474 69 S N 0.471 116.171 115.700 0.001 0.000 2.546 69 S HA 0.199 4.669 4.470 -0.000 0.000 0.290 69 S C 1.863 176.446 174.600 -0.028 0.000 1.290 69 S CA -0.232 57.960 58.200 -0.013 0.000 1.069 69 S CB -0.026 63.169 63.200 -0.008 0.000 0.846 69 S HN 0.500 nan 8.310 nan 0.000 0.495 70 I N 5.106 125.644 120.570 -0.054 0.000 2.202 70 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 70 I C 2.792 178.865 176.117 -0.073 0.000 1.091 70 I CA 1.988 63.231 61.300 -0.095 0.000 1.368 70 I CB -2.355 35.573 38.000 -0.120 0.000 1.058 70 I HN 0.899 nan 8.210 nan 0.000 0.410 71 T N -0.173 114.354 114.554 -0.045 0.000 2.746 71 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 71 T C 2.074 176.775 174.700 0.001 0.000 1.039 71 T CA 1.230 63.316 62.100 -0.022 0.000 1.142 71 T CB -0.587 68.270 68.868 -0.017 0.000 0.866 71 T HN 0.266 nan 8.240 nan 0.000 0.444 72 A N 1.794 124.615 122.820 0.002 0.000 1.933 72 A HA 0.236 4.556 4.320 -0.000 0.000 0.218 72 A C 2.726 180.336 177.584 0.043 0.000 1.175 72 A CA 1.715 53.763 52.037 0.019 0.000 0.628 72 A CB -1.604 17.404 19.000 0.014 0.000 0.814 72 A HN 0.635 nan 8.150 nan 0.000 0.444 73 G N -1.014 107.808 108.800 0.037 0.000 2.402 73 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 73 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 73 G C 1.455 176.442 174.900 0.145 0.000 1.162 73 G CA 1.186 46.335 45.100 0.082 0.000 0.777 73 G HN 0.332 nan 8.290 nan 0.000 0.539 74 M N 1.300 120.952 119.600 0.086 0.000 2.213 74 M HA 0.106 4.586 4.480 -0.000 0.000 0.263 74 M C 2.932 179.357 176.300 0.208 0.000 1.062 74 M CA 0.928 56.326 55.300 0.163 0.000 1.105 74 M CB -1.253 31.381 32.600 0.056 0.000 1.385 74 M HN 0.314 nan 8.290 nan 0.000 0.417 75 A N 0.540 123.433 122.820 0.122 0.000 1.902 75 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 75 A C 2.282 179.931 177.584 0.108 0.000 1.181 75 A CA 1.338 53.430 52.037 0.091 0.000 0.623 75 A CB -0.746 18.284 19.000 0.050 0.000 0.818 75 A HN 0.451 nan 8.150 nan 0.000 0.443 76 I N -2.133 118.515 120.570 0.131 0.000 2.202 76 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 76 I C 2.486 178.700 176.117 0.162 0.000 1.091 76 I CA 1.812 63.189 61.300 0.129 0.000 1.368 76 I CB -0.540 37.541 38.000 0.135 0.000 1.058 76 I HN 0.531 nan 8.210 nan 0.000 0.410 77 Y N 2.227 122.603 120.300 0.126 0.000 2.114 77 Y HA -0.345 4.205 4.550 -0.000 0.000 0.282 77 Y C 2.192 178.163 175.900 0.118 0.000 1.165 77 Y CA 2.008 60.196 58.100 0.147 0.000 1.148 77 Y CB -0.384 38.237 38.460 0.270 0.000 0.972 77 Y HN 0.196 nan 8.280 nan 0.000 0.504 78 D N -0.959 119.520 120.400 0.131 0.000 2.178 78 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 78 D C 2.101 178.411 176.300 0.017 0.000 0.980 78 D CA 1.833 55.859 54.000 0.043 0.000 0.842 78 D CB -0.359 40.519 40.800 0.129 0.000 0.948 78 D HN 0.412 nan 8.370 nan 0.000 0.472 79 T N 0.323 114.896 114.554 0.032 0.000 2.904 79 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 79 T C 2.088 176.821 174.700 0.056 0.000 1.059 79 T CA 0.644 62.776 62.100 0.053 0.000 1.137 79 T CB -0.035 68.856 68.868 0.039 0.000 0.879 79 T HN 0.133 nan 8.240 nan 0.000 0.467 80 M N 0.763 120.352 119.600 -0.018 0.000 2.175 80 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 80 M C 2.531 178.780 176.300 -0.084 0.000 1.063 80 M CA 1.214 56.486 55.300 -0.047 0.000 1.119 80 M CB -0.224 32.326 32.600 -0.082 0.000 1.377 80 M HN 0.060 nan 8.290 nan 0.000 0.415 81 Q N -0.616 119.088 119.800 -0.160 0.000 2.123 81 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 81 Q C 1.955 177.939 176.000 -0.028 0.000 0.966 81 Q CA 1.435 57.152 55.803 -0.143 0.000 0.845 81 Q CB -0.614 27.988 28.738 -0.227 0.000 0.907 81 Q HN 0.506 nan 8.270 nan 0.000 0.439 82 F N 2.239 122.138 119.950 -0.086 0.000 2.075 82 F HA -0.079 4.448 4.527 0.000 0.000 0.297 82 F C 1.297 177.075 175.800 -0.037 0.000 1.113 82 F CA 0.382 58.354 58.000 -0.047 0.000 1.218 82 F CB -0.087 38.895 39.000 -0.029 0.000 0.984 82 F HN 0.002 nan 8.300 nan 0.000 0.472 83 I N -0.347 120.303 120.570 0.134 0.000 2.892 83 I HA 0.036 4.206 4.170 -0.000 0.000 0.287 83 I C 1.238 177.307 176.117 -0.079 0.000 1.205 83 I CA -0.554 60.768 61.300 0.037 0.000 1.409 83 I CB 0.691 38.749 38.000 0.097 0.000 1.367 83 I HN -0.030 nan 8.210 nan 0.000 0.597 84 K N 3.625 123.971 120.400 -0.089 0.000 2.062 84 K HA 0.141 4.461 4.320 -0.000 0.000 0.205 84 K C -1.751 174.818 176.600 -0.052 0.000 1.051 84 K CA 0.826 57.060 56.287 -0.088 0.000 0.941 84 K CB -1.440 31.011 32.500 -0.082 0.000 0.719 84 K HN 0.577 nan 8.250 nan 0.000 0.440 85 P HA -0.021 nan 4.420 nan 0.000 0.263 85 P C -0.992 176.300 177.300 -0.014 0.000 1.195 85 P CA 0.300 63.387 63.100 -0.020 0.000 0.762 85 P CB 0.582 32.273 31.700 -0.014 0.000 0.799 86 K N 1.956 122.350 120.400 -0.010 0.000 2.368 86 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 86 K C -0.405 176.204 176.600 0.015 0.000 1.035 86 K CA -0.135 56.150 56.287 -0.003 0.000 0.973 86 K CB 0.374 32.875 32.500 0.002 0.000 0.957 86 K HN 0.158 nan 8.250 nan 0.000 0.474 87 V N 3.351 123.275 119.914 0.017 0.000 2.347 87 V HA 0.199 4.319 4.120 -0.000 0.000 0.280 87 V C -0.090 176.043 176.094 0.064 0.000 1.021 87 V CA -0.779 61.545 62.300 0.039 0.000 0.847 87 V CB 1.055 32.897 31.823 0.031 0.000 0.990 87 V HN 0.905 nan 8.190 nan 0.000 0.444 88 S N 3.361 119.125 115.700 0.108 0.000 2.616 88 S HA 0.766 5.236 4.470 -0.000 0.000 0.277 88 S C 0.011 174.727 174.600 0.193 0.000 1.234 88 S CA -0.495 57.805 58.200 0.167 0.000 1.028 88 S CB 1.656 65.014 63.200 0.263 0.000 0.988 88 S HN 0.884 nan 8.310 nan 0.000 0.522 89 T N -0.470 114.206 114.554 0.204 0.000 2.887 89 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 89 T C -0.493 174.353 174.700 0.243 0.000 1.021 89 T CA -0.846 61.372 62.100 0.197 0.000 1.000 89 T CB 0.632 69.572 68.868 0.119 0.000 1.034 89 T HN 0.672 nan 8.240 nan 0.000 0.467 90 I N 1.635 122.318 120.570 0.189 0.000 2.500 90 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 90 I C -0.190 175.948 176.117 0.034 0.000 1.063 90 I CA -0.935 60.418 61.300 0.088 0.000 1.062 90 I CB 1.792 39.699 38.000 -0.154 0.000 1.223 90 I HN 0.851 nan 8.210 nan 0.000 0.435 91 C N 8.880 128.204 119.300 0.041 0.000 2.394 91 C HA 0.617 5.077 4.460 -0.000 0.000 0.362 91 C C 0.281 175.270 174.990 -0.001 0.000 1.268 91 C CA -0.442 58.595 59.018 0.032 0.000 1.828 91 C CB -1.129 26.634 27.740 0.040 0.000 2.442 91 C HN 0.667 nan 8.230 nan 0.000 0.549 92 I N 5.662 126.232 120.570 -0.001 0.000 2.418 92 I HA 0.722 4.892 4.170 -0.000 0.000 0.287 92 I C 0.617 176.744 176.117 0.017 0.000 1.008 92 I CA 0.361 61.653 61.300 -0.012 0.000 1.104 92 I CB 1.334 39.312 38.000 -0.036 0.000 1.264 92 I HN 0.947 nan 8.210 nan 0.000 0.438 93 G N 5.674 114.483 108.800 0.015 0.000 5.306 93 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.318 93 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.318 93 G C -0.196 174.724 174.900 0.032 0.000 1.413 93 G CA 0.863 45.977 45.100 0.023 0.000 0.981 93 G HN 0.937 nan 8.290 nan 0.000 0.788 94 M N 0.427 120.051 119.600 0.041 0.000 2.421 94 M HA 0.791 5.271 4.480 -0.000 0.000 0.287 94 M C -1.149 175.179 176.300 0.048 0.000 1.183 94 M CA 0.297 55.628 55.300 0.051 0.000 0.916 94 M CB 2.166 34.803 32.600 0.062 0.000 1.701 94 M HN 1.934 nan 8.290 nan 0.000 0.470 95 A N 3.420 126.266 122.820 0.042 0.000 2.702 95 A HA 0.898 5.218 4.320 -0.000 0.000 0.305 95 A C -1.035 176.553 177.584 0.007 0.000 1.213 95 A CA -0.104 51.955 52.037 0.036 0.000 0.745 95 A CB 0.176 19.201 19.000 0.042 0.000 1.161 95 A HN 1.232 nan 8.150 nan 0.000 0.445 96 A N 1.236 124.050 122.820 -0.010 0.000 2.320 96 A HA 0.897 5.217 4.320 -0.000 0.000 0.334 96 A C 0.936 178.467 177.584 -0.087 0.000 1.147 96 A CA 0.416 52.397 52.037 -0.094 0.000 0.820 96 A CB 0.853 19.791 19.000 -0.103 0.000 1.218 96 A HN 2.145 nan 8.150 nan 0.000 0.482 97 S N -0.416 115.170 115.700 -0.189 0.000 4.112 97 S HA -0.256 4.214 4.470 -0.000 0.000 0.602 97 S C 1.613 176.253 174.600 0.066 0.000 1.939 97 S CA 1.705 59.878 58.200 -0.045 0.000 4.230 97 S CB -1.052 62.195 63.200 0.078 0.000 0.245 97 S HN 0.832 nan 8.310 nan 0.000 0.530 98 M N 1.497 121.143 119.600 0.077 0.000 2.279 98 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 98 M C 2.278 178.677 176.300 0.165 0.000 1.062 98 M CA 1.970 57.334 55.300 0.107 0.000 1.099 98 M CB -2.095 30.529 32.600 0.041 0.000 1.394 98 M HN 0.707 nan 8.290 nan 0.000 0.426 99 G N -0.194 108.669 108.800 0.104 0.000 2.408 99 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 99 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 99 G C 1.635 176.597 174.900 0.104 0.000 1.150 99 G CA 1.003 46.162 45.100 0.098 0.000 0.776 99 G HN 0.537 nan 8.290 nan 0.000 0.542 100 A N 0.168 123.040 122.820 0.087 0.000 1.968 100 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 100 A C 2.095 179.750 177.584 0.118 0.000 1.169 100 A CA 1.238 53.318 52.037 0.071 0.000 0.638 100 A CB -0.455 18.558 19.000 0.021 0.000 0.812 100 A HN 0.346 nan 8.150 nan 0.000 0.446 101 F N 0.843 120.801 119.950 0.013 0.000 2.102 101 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 101 F C 1.890 177.725 175.800 0.058 0.000 1.105 101 F CA 1.809 59.817 58.000 0.014 0.000 1.239 101 F CB -0.282 38.708 39.000 -0.016 0.000 0.991 101 F HN 0.140 nan 8.300 nan 0.000 0.474 102 L N -0.448 120.890 121.223 0.192 0.000 2.083 102 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 102 L C 2.410 179.313 176.870 0.055 0.000 1.083 102 L CA 0.870 55.791 54.840 0.135 0.000 0.752 102 L CB -0.854 41.319 42.059 0.190 0.000 0.899 102 L HN 0.290 nan 8.230 nan 0.000 0.433 103 L N 0.504 121.759 121.223 0.054 0.000 2.017 103 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 103 L C 2.577 179.447 176.870 -0.000 0.000 1.073 103 L CA 2.077 56.942 54.840 0.042 0.000 0.745 103 L CB -0.644 41.443 42.059 0.046 0.000 0.894 103 L HN 0.130 nan 8.230 nan 0.000 0.432 104 A N -0.742 122.053 122.820 -0.042 0.000 2.067 104 A HA 0.112 4.431 4.320 -0.000 0.000 0.219 104 A C 2.251 179.773 177.584 -0.103 0.000 1.158 104 A CA 1.159 53.152 52.037 -0.074 0.000 0.661 104 A CB -0.923 18.022 19.000 -0.092 0.000 0.801 104 A HN 0.557 nan 8.150 nan 0.000 0.452 105 A N -0.179 122.570 122.820 -0.120 0.000 2.238 105 A HA 0.443 4.762 4.320 -0.000 0.000 0.208 105 A C 1.390 178.965 177.584 -0.015 0.000 1.177 105 A CA 0.570 52.578 52.037 -0.047 0.000 0.804 105 A CB -0.911 18.131 19.000 0.069 0.000 0.823 105 A HN 0.654 nan 8.150 nan 0.000 0.482 106 G N -0.237 108.557 108.800 -0.010 0.000 2.614 106 G HA2 0.338 4.298 3.960 -0.000 0.000 0.239 106 G HA3 0.338 4.298 3.960 -0.000 0.000 0.239 106 G C -0.070 174.821 174.900 -0.015 0.000 1.240 106 G CA -0.241 44.862 45.100 0.005 0.000 0.842 106 G HN 0.351 nan 8.290 nan 0.000 0.584 107 E N 0.916 121.112 120.200 -0.006 0.000 2.694 107 E HA -0.028 4.322 4.350 -0.000 0.000 0.250 107 E C 0.482 177.061 176.600 -0.036 0.000 0.963 107 E CA 0.159 56.549 56.400 -0.016 0.000 0.949 107 E CB 0.284 29.985 29.700 0.002 0.000 0.911 107 E HN 0.167 nan 8.360 nan 0.000 0.500 108 K N 3.418 123.794 120.400 -0.040 0.000 2.504 108 K HA 0.029 4.349 4.320 -0.000 0.000 0.278 108 K C 1.079 177.641 176.600 -0.064 0.000 1.025 108 K CA 1.145 57.400 56.287 -0.053 0.000 1.093 108 K CB 0.077 32.553 32.500 -0.041 0.000 0.873 108 K HN 0.868 nan 8.250 nan 0.000 0.483 109 G N 3.117 111.856 108.800 -0.100 0.000 2.217 109 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 109 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 109 G C 0.436 175.222 174.900 -0.190 0.000 0.990 109 G CA 0.297 45.326 45.100 -0.118 0.000 0.627 109 G HN 0.562 nan 8.290 nan 0.000 0.522 110 K N 0.179 120.468 120.400 -0.184 0.000 2.758 110 K HA 0.256 4.576 4.320 -0.000 0.000 0.208 110 K C 0.376 176.820 176.600 -0.259 0.000 1.091 110 K CA -0.395 55.785 56.287 -0.179 0.000 1.059 110 K CB 0.743 33.291 32.500 0.081 0.000 0.801 110 K HN 0.254 nan 8.250 nan 0.000 0.470 111 R N 0.823 121.066 120.500 -0.429 0.000 2.295 111 R HA 0.353 4.693 4.340 -0.000 0.000 0.324 111 R C -0.929 175.121 176.300 -0.416 0.000 0.968 111 R CA -0.454 55.503 56.100 -0.239 0.000 0.837 111 R CB 0.693 30.915 30.300 -0.129 0.000 1.133 111 R HN -0.007 nan 8.270 nan 0.000 0.450 112 Y N 0.532 120.836 120.300 0.005 0.000 2.686 112 Y HA 0.803 5.353 4.550 -0.000 0.000 0.330 112 Y C 0.016 175.906 175.900 -0.018 0.000 1.082 112 Y CA -1.194 56.901 58.100 -0.009 0.000 1.158 112 Y CB 1.978 40.425 38.460 -0.022 0.000 1.333 112 Y HN 0.597 nan 8.280 nan 0.000 0.519 113 A N 0.734 123.652 122.820 0.163 0.000 2.555 113 A HA 0.584 4.904 4.320 -0.000 0.000 0.297 113 A C -1.644 175.968 177.584 0.045 0.000 1.060 113 A CA -0.750 51.330 52.037 0.071 0.000 0.710 113 A CB 0.710 19.740 19.000 0.049 0.000 1.282 113 A HN 0.691 nan 8.150 nan 0.000 0.399 114 L N 2.248 123.476 121.223 0.008 0.000 2.464 114 L HA 0.210 4.550 4.340 -0.000 0.000 0.264 114 L C -1.264 175.611 176.870 0.008 0.000 1.199 114 L CA -1.625 53.212 54.840 -0.005 0.000 0.818 114 L CB 0.637 42.680 42.059 -0.026 0.000 1.102 114 L HN 0.534 nan 8.230 nan 0.000 0.473 115 P HA -0.176 nan 4.420 nan 0.000 0.216 115 P C 0.192 177.497 177.300 0.008 0.000 1.157 115 P CA 1.617 64.723 63.100 0.009 0.000 0.880 115 P CB 0.111 31.814 31.700 0.005 0.000 0.791 116 N N -1.788 116.915 118.700 0.004 0.000 2.273 116 N HA 0.065 4.805 4.740 -0.000 0.000 0.231 116 N C -0.253 175.262 175.510 0.007 0.000 1.134 116 N CA -0.178 52.874 53.050 0.004 0.000 0.856 116 N CB -0.033 38.454 38.487 -0.000 0.000 1.068 116 N HN 0.139 nan 8.380 nan 0.000 0.510 117 S N -0.397 115.310 115.700 0.012 0.000 2.603 117 S HA 0.266 4.736 4.470 -0.000 0.000 0.268 117 S C -0.004 174.612 174.600 0.028 0.000 1.317 117 S CA -0.678 57.533 58.200 0.018 0.000 1.012 117 S CB 1.907 65.117 63.200 0.017 0.000 0.926 117 S HN 0.203 nan 8.310 nan 0.000 0.539 118 E N 0.205 120.429 120.200 0.040 0.000 2.227 118 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 118 E C -1.751 174.889 176.600 0.067 0.000 0.907 118 E CA -0.947 55.492 56.400 0.065 0.000 0.786 118 E CB 1.791 31.543 29.700 0.087 0.000 1.191 118 E HN 0.545 nan 8.360 nan 0.000 0.411 119 V N 4.690 124.639 119.914 0.060 0.000 2.577 119 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 119 V C -0.459 175.610 176.094 -0.042 0.000 1.042 119 V CA -0.766 61.541 62.300 0.012 0.000 0.872 119 V CB 1.727 33.548 31.823 -0.003 0.000 0.998 119 V HN 0.711 nan 8.190 nan 0.000 0.423 120 M N 7.237 126.757 119.600 -0.133 0.000 2.326 120 M HA 0.686 5.166 4.480 -0.000 0.000 0.306 120 M C -1.422 174.670 176.300 -0.348 0.000 1.054 120 M CA -0.576 54.503 55.300 -0.368 0.000 0.922 120 M CB 1.822 34.010 32.600 -0.688 0.000 1.632 120 M HN 0.786 nan 8.290 nan 0.000 0.436 121 I N 2.255 122.625 120.570 -0.334 0.000 2.689 121 I HA 0.737 4.907 4.170 -0.000 0.000 0.299 121 I C -0.876 175.162 176.117 -0.132 0.000 1.059 121 I CA -0.533 60.654 61.300 -0.189 0.000 1.055 121 I CB 2.390 40.339 38.000 -0.085 0.000 1.243 121 I HN 0.972 nan 8.210 nan 0.000 0.425 122 H N 2.541 121.538 119.070 -0.122 0.000 3.480 122 H HA 0.473 5.029 4.556 -0.000 0.000 0.302 122 H C -1.634 173.651 175.328 -0.072 0.000 1.623 122 H CA -1.178 54.805 56.048 -0.108 0.000 1.183 122 H CB 0.957 30.639 29.762 -0.134 0.000 1.766 122 H HN 0.745 nan 8.280 nan 0.000 0.726 123 Q N 0.367 120.075 119.800 -0.154 0.000 2.241 123 Q HA 0.564 4.904 4.340 -0.000 0.000 0.262 123 Q C -2.899 172.875 176.000 -0.377 0.000 1.014 123 Q CA -2.145 53.540 55.803 -0.197 0.000 0.885 123 Q CB 1.937 30.598 28.738 -0.127 0.000 1.311 123 Q HN 0.275 nan 8.270 nan 0.000 0.461 124 P HA -0.019 nan 4.420 nan 0.000 0.266 124 P C -1.098 176.069 177.300 -0.220 0.000 1.193 124 P CA 0.385 63.358 63.100 -0.211 0.000 0.770 124 P CB 0.378 31.992 31.700 -0.143 0.000 0.836 125 L N 1.999 123.112 121.223 -0.185 0.000 2.329 125 L HA 0.812 5.152 4.340 -0.000 0.000 0.279 125 L C 0.886 177.706 176.870 -0.085 0.000 1.014 125 L CA -0.119 54.639 54.840 -0.137 0.000 0.814 125 L CB 1.969 43.958 42.059 -0.116 0.000 1.257 125 L HN 0.544 nan 8.230 nan 0.000 0.424 126 G N 0.864 109.624 108.800 -0.067 0.000 2.731 126 G HA2 0.753 4.713 3.960 -0.000 0.000 0.309 126 G HA3 0.753 4.713 3.960 -0.000 0.000 0.309 126 G C -1.443 173.435 174.900 -0.037 0.000 1.273 126 G CA -0.199 44.871 45.100 -0.049 0.000 0.798 126 G HN 0.804 nan 8.290 nan 0.000 0.509 127 G N -1.840 106.942 108.800 -0.030 0.000 2.690 127 G HA2 0.828 4.788 3.960 -0.000 0.000 0.293 127 G HA3 0.828 4.788 3.960 -0.000 0.000 0.293 127 G C -1.326 173.561 174.900 -0.022 0.000 1.399 127 G CA 0.286 45.372 45.100 -0.024 0.000 0.890 127 G HN 1.785 nan 8.290 nan 0.000 0.485 128 A N 0.427 123.236 122.820 -0.018 0.000 2.456 128 A HA 0.809 5.129 4.320 -0.000 0.000 0.288 128 A C -1.003 176.573 177.584 -0.013 0.000 1.042 128 A CA -0.452 51.575 52.037 -0.016 0.000 0.738 128 A CB 2.246 21.236 19.000 -0.017 0.000 1.266 128 A HN 0.654 nan 8.150 nan 0.000 0.407 129 Q N 0.343 120.136 119.800 -0.011 0.000 2.456 129 Q HA 0.795 5.135 4.340 -0.000 0.000 0.283 129 Q C 0.236 176.231 176.000 -0.009 0.000 1.084 129 Q CA 0.728 56.525 55.803 -0.009 0.000 0.801 129 Q CB 2.299 31.032 28.738 -0.009 0.000 1.434 129 Q HN 2.490 nan 8.270 nan 0.000 0.419 130 G N 0.836 109.632 108.800 -0.007 0.000 2.416 130 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.203 130 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.203 130 G C -1.134 173.762 174.900 -0.007 0.000 1.227 130 G CA -0.704 44.392 45.100 -0.007 0.000 1.041 130 G HN 0.575 nan 8.290 nan 0.000 0.546 131 Q N 0.200 119.997 119.800 -0.006 0.000 2.421 131 Q HA 0.485 4.825 4.340 -0.000 0.000 0.255 131 Q C 1.853 177.849 176.000 -0.007 0.000 1.013 131 Q CA 0.174 55.974 55.803 -0.006 0.000 0.895 131 Q CB 1.038 29.773 28.738 -0.005 0.000 1.271 131 Q HN 1.335 nan 8.270 nan 0.000 0.460 132 A N 1.967 124.783 122.820 -0.006 0.000 1.915 132 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 132 A C 2.086 179.666 177.584 -0.007 0.000 1.198 132 A CA 2.554 54.587 52.037 -0.007 0.000 0.647 132 A CB -1.036 17.961 19.000 -0.006 0.000 0.825 132 A HN 0.839 nan 8.150 nan 0.000 0.456 133 T N -0.468 114.082 114.554 -0.007 0.000 2.833 133 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 133 T C 1.709 176.404 174.700 -0.008 0.000 1.054 133 T CA 1.712 63.808 62.100 -0.007 0.000 1.135 133 T CB -0.240 68.624 68.868 -0.006 0.000 0.869 133 T HN 0.703 nan 8.240 nan 0.000 0.466 134 E N 0.224 120.419 120.200 -0.008 0.000 2.112 134 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 134 E C 2.086 178.679 176.600 -0.011 0.000 0.979 134 E CA 0.588 56.983 56.400 -0.009 0.000 0.814 134 E CB -0.081 29.614 29.700 -0.008 0.000 0.762 134 E HN 0.469 nan 8.360 nan 0.000 0.460 135 I N 1.374 121.937 120.570 -0.011 0.000 2.394 135 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 135 I C 2.584 178.694 176.117 -0.013 0.000 1.136 135 I CA 1.014 62.307 61.300 -0.012 0.000 1.425 135 I CB -0.117 37.877 38.000 -0.011 0.000 1.079 135 I HN 0.134 nan 8.210 nan 0.000 0.425 136 E N 1.404 121.597 120.200 -0.012 0.000 2.072 136 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 136 E C 2.311 178.903 176.600 -0.013 0.000 0.985 136 E CA 1.181 57.573 56.400 -0.012 0.000 0.801 136 E CB 0.207 29.901 29.700 -0.010 0.000 0.750 136 E HN 0.284 nan 8.360 nan 0.000 0.452 137 I N 1.571 122.134 120.570 -0.012 0.000 2.127 137 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 137 I C 2.647 178.754 176.117 -0.016 0.000 1.075 137 I CA 1.527 62.819 61.300 -0.013 0.000 1.334 137 I CB -1.761 36.232 38.000 -0.012 0.000 1.040 137 I HN 0.172 nan 8.210 nan 0.000 0.405 138 A N 0.888 123.697 122.820 -0.017 0.000 1.883 138 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 138 A C 2.591 180.160 177.584 -0.024 0.000 1.186 138 A CA 2.426 54.451 52.037 -0.021 0.000 0.624 138 A CB -0.968 18.020 19.000 -0.020 0.000 0.822 138 A HN 0.446 nan 8.150 nan 0.000 0.444 139 A N -0.288 122.518 122.820 -0.022 0.000 1.883 139 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 139 A C 2.134 179.703 177.584 -0.025 0.000 1.186 139 A CA 1.969 53.992 52.037 -0.024 0.000 0.624 139 A CB -0.518 18.470 19.000 -0.020 0.000 0.822 139 A HN 0.551 nan 8.150 nan 0.000 0.444 140 K N -0.952 119.436 120.400 -0.021 0.000 2.063 140 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 140 K C 2.414 179.000 176.600 -0.024 0.000 1.048 140 K CA 1.598 57.873 56.287 -0.020 0.000 0.928 140 K CB -0.199 32.291 32.500 -0.016 0.000 0.713 140 K HN 0.521 nan 8.250 nan 0.000 0.442 141 R N 1.284 121.769 120.500 -0.025 0.000 2.070 141 R HA -0.103 4.237 4.340 -0.000 0.000 0.233 141 R C 2.286 178.563 176.300 -0.038 0.000 1.137 141 R CA 1.422 57.504 56.100 -0.029 0.000 0.945 141 R CB -0.346 29.937 30.300 -0.028 0.000 0.845 141 R HN 0.182 nan 8.270 nan 0.000 0.430 142 I N 0.811 121.355 120.570 -0.042 0.000 2.361 142 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 142 I C 1.810 177.894 176.117 -0.055 0.000 1.133 142 I CA 1.133 62.401 61.300 -0.053 0.000 1.413 142 I CB 0.097 38.064 38.000 -0.055 0.000 1.073 142 I HN 0.323 nan 8.210 nan 0.000 0.424 143 L N -0.115 121.082 121.223 -0.043 0.000 2.093 143 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 143 L C 2.400 179.248 176.870 -0.038 0.000 1.085 143 L CA 1.006 55.822 54.840 -0.039 0.000 0.755 143 L CB -0.427 41.614 42.059 -0.030 0.000 0.904 143 L HN 0.272 nan 8.230 nan 0.000 0.435 144 L N -0.624 120.577 121.223 -0.036 0.000 2.056 144 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 144 L C 2.490 179.333 176.870 -0.046 0.000 1.078 144 L CA 1.109 55.929 54.840 -0.033 0.000 0.749 144 L CB -0.336 41.706 42.059 -0.027 0.000 0.901 144 L HN 0.263 nan 8.230 nan 0.000 0.433 145 L N -0.666 120.522 121.223 -0.059 0.000 2.017 145 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 145 L C 2.866 179.676 176.870 -0.099 0.000 1.073 145 L CA 1.213 56.001 54.840 -0.086 0.000 0.745 145 L CB -0.633 41.369 42.059 -0.096 0.000 0.894 145 L HN 0.290 nan 8.230 nan 0.000 0.432 146 R N 0.416 120.866 120.500 -0.084 0.000 2.105 146 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 146 R C 1.807 178.075 176.300 -0.053 0.000 1.135 146 R CA 2.335 58.389 56.100 -0.077 0.000 0.967 146 R CB -0.322 29.939 30.300 -0.065 0.000 0.861 146 R HN 0.362 nan 8.270 nan 0.000 0.442 147 D N 0.111 120.487 120.400 -0.041 0.000 2.149 147 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 147 D C 1.968 178.256 176.300 -0.019 0.000 0.972 147 D CA 1.234 55.221 54.000 -0.022 0.000 0.835 147 D CB 0.067 40.857 40.800 -0.016 0.000 0.966 147 D HN 0.202 nan 8.370 nan 0.000 0.476 148 K N -0.183 120.194 120.400 -0.037 0.000 2.057 148 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 148 K C 2.150 178.726 176.600 -0.040 0.000 1.050 148 K CA 0.929 57.194 56.287 -0.035 0.000 0.935 148 K CB -0.098 32.368 32.500 -0.056 0.000 0.715 148 K HN 0.195 nan 8.250 nan 0.000 0.439 149 L N 0.939 122.100 121.223 -0.103 0.000 2.072 149 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 149 L C 2.071 178.986 176.870 0.075 0.000 1.079 149 L CA 0.894 55.659 54.840 -0.125 0.000 0.752 149 L CB -0.582 41.286 42.059 -0.317 0.000 0.906 149 L HN 0.221 nan 8.230 nan 0.000 0.436 150 N N 0.368 119.088 118.700 0.034 0.000 2.166 150 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 150 N C 1.735 177.287 175.510 0.070 0.000 1.019 150 N CA 1.142 54.230 53.050 0.063 0.000 0.856 150 N CB -0.162 38.344 38.487 0.033 0.000 0.993 150 N HN 0.288 nan 8.380 nan 0.000 0.426 151 K N 0.651 121.083 120.400 0.054 0.000 2.057 151 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 151 K C 1.624 178.263 176.600 0.065 0.000 1.050 151 K CA 0.793 57.109 56.287 0.048 0.000 0.935 151 K CB 0.129 32.651 32.500 0.036 0.000 0.715 151 K HN -0.082 nan 8.250 nan 0.000 0.439 152 V N 1.174 121.150 119.914 0.102 0.000 2.453 152 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 152 V C 2.174 178.300 176.094 0.053 0.000 1.048 152 V CA 1.038 63.394 62.300 0.092 0.000 1.049 152 V CB -0.338 31.563 31.823 0.129 0.000 0.672 152 V HN 0.274 nan 8.190 nan 0.000 0.457 153 L N 0.733 122.029 121.223 0.123 0.000 2.083 153 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 153 L C 2.502 179.401 176.870 0.048 0.000 1.083 153 L CA 2.215 57.107 54.840 0.087 0.000 0.752 153 L CB -0.947 41.214 42.059 0.170 0.000 0.899 153 L HN 0.277 nan 8.230 nan 0.000 0.433 154 A N -1.194 121.652 122.820 0.044 0.000 1.930 154 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 154 A C 2.183 179.762 177.584 -0.009 0.000 1.175 154 A CA 1.604 53.647 52.037 0.009 0.000 0.627 154 A CB -0.451 18.557 19.000 0.013 0.000 0.815 154 A HN 0.532 nan 8.150 nan 0.000 0.443 155 E N -0.609 119.593 120.200 0.004 0.000 2.072 155 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 155 E C 2.267 178.858 176.600 -0.014 0.000 0.985 155 E CA 0.856 57.256 56.400 -0.001 0.000 0.801 155 E CB -0.103 29.609 29.700 0.019 0.000 0.750 155 E HN 0.325 nan 8.360 nan 0.000 0.452 156 R N 0.140 120.628 120.500 -0.021 0.000 2.092 156 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 156 R C 2.461 178.738 176.300 -0.039 0.000 1.119 156 R CA 1.724 57.802 56.100 -0.036 0.000 0.970 156 R CB -1.048 29.210 30.300 -0.069 0.000 0.864 156 R HN 0.351 nan 8.270 nan 0.000 0.440 157 T N -3.863 110.668 114.554 -0.040 0.000 3.051 157 T HA 0.207 4.557 4.350 -0.000 0.000 0.255 157 T C 1.488 176.125 174.700 -0.105 0.000 1.085 157 T CA 0.867 62.927 62.100 -0.066 0.000 1.109 157 T CB 0.428 69.250 68.868 -0.077 0.000 0.921 157 T HN 0.366 nan 8.240 nan 0.000 0.488 158 G N 0.943 109.691 108.800 -0.086 0.000 2.195 158 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 158 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 158 G C 0.034 174.866 174.900 -0.112 0.000 0.984 158 G CA -0.077 44.972 45.100 -0.085 0.000 0.633 158 G HN 0.625 nan 8.290 nan 0.000 0.525 159 Q N 1.471 121.173 119.800 -0.163 0.000 2.352 159 Q HA 0.340 4.680 4.340 -0.000 0.000 0.260 159 Q C -2.003 173.940 176.000 -0.096 0.000 0.976 159 Q CA -1.237 54.451 55.803 -0.192 0.000 0.881 159 Q CB 1.146 29.688 28.738 -0.326 0.000 1.235 159 Q HN 0.392 nan 8.270 nan 0.000 0.419 160 P HA -0.030 nan 4.420 nan 0.000 0.272 160 P C 0.737 178.027 177.300 -0.016 0.000 1.223 160 P CA -0.326 62.753 63.100 -0.035 0.000 0.784 160 P CB 0.822 32.505 31.700 -0.028 0.000 0.923 161 L N 2.439 123.660 121.223 -0.003 0.000 2.043 161 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 161 L C 2.422 179.302 176.870 0.017 0.000 1.075 161 L CA 2.125 56.972 54.840 0.011 0.000 0.752 161 L CB -1.412 40.654 42.059 0.011 0.000 0.891 161 L HN 0.418 nan 8.230 nan 0.000 0.432 162 E N -1.157 119.050 120.200 0.011 0.000 2.118 162 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 162 E C 2.007 178.623 176.600 0.025 0.000 0.992 162 E CA 1.659 58.067 56.400 0.015 0.000 0.804 162 E CB -0.160 29.545 29.700 0.009 0.000 0.741 162 E HN 0.393 nan 8.360 nan 0.000 0.458 163 V N 0.555 120.485 119.914 0.026 0.000 2.488 163 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 163 V C 2.190 178.342 176.094 0.098 0.000 1.046 163 V CA 1.097 63.427 62.300 0.050 0.000 1.053 163 V CB -0.343 31.492 31.823 0.020 0.000 0.679 163 V HN 0.333 nan 8.190 nan 0.000 0.458 164 I N 0.377 121.000 120.570 0.088 0.000 2.179 164 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 164 I C 2.549 178.717 176.117 0.086 0.000 1.088 164 I CA 1.608 62.983 61.300 0.125 0.000 1.357 164 I CB -1.266 36.793 38.000 0.099 0.000 1.051 164 I HN 0.463 nan 8.210 nan 0.000 0.409 165 E N 0.344 120.577 120.200 0.054 0.000 2.058 165 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 165 E C 2.338 178.959 176.600 0.034 0.000 0.997 165 E CA 1.205 57.626 56.400 0.035 0.000 0.801 165 E CB -0.263 29.450 29.700 0.022 0.000 0.746 165 E HN 0.398 nan 8.360 nan 0.000 0.450 166 R N 0.958 121.483 120.500 0.041 0.000 2.070 166 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 166 R C 1.427 177.752 176.300 0.043 0.000 1.137 166 R CA 1.831 57.954 56.100 0.038 0.000 0.945 166 R CB -0.031 30.294 30.300 0.042 0.000 0.845 166 R HN 0.057 nan 8.270 nan 0.000 0.430 167 D N -0.515 119.926 120.400 0.068 0.000 2.350 167 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 167 D C 1.309 177.616 176.300 0.011 0.000 0.968 167 D CA 1.462 55.493 54.000 0.051 0.000 0.894 167 D CB 0.172 41.039 40.800 0.112 0.000 0.909 167 D HN 0.461 nan 8.370 nan 0.000 0.520 168 T N -3.228 111.343 114.554 0.027 0.000 3.054 168 T HA 0.046 4.396 4.350 -0.000 0.000 0.255 168 T C 1.317 176.024 174.700 0.013 0.000 1.035 168 T CA -0.140 61.972 62.100 0.020 0.000 0.941 168 T CB 0.420 69.310 68.868 0.037 0.000 1.026 168 T HN -0.159 nan 8.240 nan 0.000 0.533 169 D N 1.981 122.386 120.400 0.008 0.000 2.133 169 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 169 D C 0.965 177.265 176.300 -0.001 0.000 0.997 169 D CA 1.159 55.159 54.000 -0.000 0.000 0.840 169 D CB 0.283 41.086 40.800 0.004 0.000 0.947 169 D HN 0.473 nan 8.370 nan 0.000 0.452 170 R N -0.240 120.265 120.500 0.008 0.000 2.888 170 R HA 0.297 4.637 4.340 -0.000 0.000 0.264 170 R C -1.054 175.253 176.300 0.012 0.000 1.045 170 R CA -0.952 55.159 56.100 0.018 0.000 0.962 170 R CB 0.696 31.009 30.300 0.022 0.000 1.210 170 R HN -0.053 nan 8.270 nan 0.000 0.479 171 D N 1.795 122.205 120.400 0.018 0.000 2.581 171 D HA -0.084 4.556 4.640 -0.000 0.000 0.238 171 D C -0.306 175.885 176.300 -0.182 0.000 1.145 171 D CA 1.034 54.959 54.000 -0.126 0.000 0.866 171 D CB 0.142 40.884 40.800 -0.096 0.000 1.151 171 D HN 0.392 nan 8.370 nan 0.000 0.500 172 N N 2.910 121.417 118.700 -0.322 0.000 2.626 172 N HA 0.178 4.918 4.740 -0.000 0.000 0.249 172 N C -1.086 174.234 175.510 -0.316 0.000 1.021 172 N CA -0.577 52.340 53.050 -0.222 0.000 0.886 172 N CB 0.360 38.738 38.487 -0.181 0.000 1.149 172 N HN 0.051 nan 8.380 nan 0.000 0.517 173 F N 2.269 122.171 119.950 -0.080 0.000 2.410 173 F HA 0.388 4.915 4.527 -0.000 0.000 0.348 173 F C 0.639 176.390 175.800 -0.081 0.000 1.106 173 F CA -0.174 57.779 58.000 -0.078 0.000 1.163 173 F CB 1.128 40.095 39.000 -0.056 0.000 1.129 173 F HN 0.132 nan 8.300 nan 0.000 0.516 174 K N 1.425 121.877 120.400 0.087 0.000 2.375 174 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 174 K C -0.560 176.066 176.600 0.043 0.000 0.942 174 K CA -0.955 55.345 56.287 0.022 0.000 0.806 174 K CB 2.183 34.645 32.500 -0.063 0.000 1.227 174 K HN 0.674 nan 8.250 nan 0.000 0.430 175 S N 0.378 116.096 115.700 0.031 0.000 2.655 175 S HA 0.316 4.786 4.470 -0.000 0.000 0.265 175 S C 1.255 175.871 174.600 0.025 0.000 1.240 175 S CA -0.164 58.053 58.200 0.028 0.000 0.986 175 S CB 1.396 64.608 63.200 0.021 0.000 0.985 175 S HN 0.700 nan 8.310 nan 0.000 0.562 176 A N 0.841 123.676 122.820 0.025 0.000 1.908 176 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 176 A C 1.972 179.572 177.584 0.027 0.000 1.181 176 A CA 1.981 54.034 52.037 0.026 0.000 0.627 176 A CB -1.358 17.657 19.000 0.025 0.000 0.818 176 A HN 0.913 nan 8.150 nan 0.000 0.445 177 E N 0.379 120.594 120.200 0.026 0.000 2.085 177 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 177 E C 1.888 178.510 176.600 0.036 0.000 0.994 177 E CA 1.643 58.059 56.400 0.027 0.000 0.801 177 E CB -0.325 29.389 29.700 0.023 0.000 0.743 177 E HN 0.785 nan 8.360 nan 0.000 0.453 178 E N 0.427 120.648 120.200 0.035 0.000 2.106 178 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 178 E C 2.084 178.722 176.600 0.065 0.000 0.984 178 E CA 0.806 57.233 56.400 0.045 0.000 0.806 178 E CB -0.160 29.553 29.700 0.021 0.000 0.750 178 E HN 0.290 nan 8.360 nan 0.000 0.458 179 A N 1.392 124.239 122.820 0.044 0.000 1.902 179 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 179 A C 2.182 179.818 177.584 0.087 0.000 1.181 179 A CA 1.008 53.079 52.037 0.057 0.000 0.623 179 A CB -0.525 18.494 19.000 0.032 0.000 0.818 179 A HN 0.220 nan 8.150 nan 0.000 0.443 180 L N -0.081 121.176 121.223 0.057 0.000 1.994 180 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 180 L C 2.359 179.261 176.870 0.053 0.000 1.071 180 L CA 2.663 57.526 54.840 0.039 0.000 0.745 180 L CB -0.558 41.516 42.059 0.024 0.000 0.892 180 L HN 0.574 nan 8.230 nan 0.000 0.431 181 E N -1.779 118.462 120.200 0.067 0.000 2.160 181 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 181 E C 2.080 178.737 176.600 0.095 0.000 0.991 181 E CA 1.298 57.738 56.400 0.067 0.000 0.810 181 E CB -0.234 29.509 29.700 0.072 0.000 0.742 181 E HN 0.643 nan 8.360 nan 0.000 0.466 182 Y N -0.529 119.768 120.300 -0.006 0.000 2.373 182 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 182 Y C 1.534 177.427 175.900 -0.012 0.000 1.129 182 Y CA 1.719 59.815 58.100 -0.006 0.000 1.226 182 Y CB 0.469 38.927 38.460 -0.003 0.000 1.000 182 Y HN 0.208 nan 8.280 nan 0.000 0.549 183 G N -1.045 107.801 108.800 0.077 0.000 2.168 183 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.197 183 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.197 183 G C 0.921 175.843 174.900 0.037 0.000 0.997 183 G CA 0.291 45.392 45.100 0.002 0.000 0.658 183 G HN 0.363 nan 8.290 nan 0.000 0.513 184 L N 0.389 121.677 121.223 0.108 0.000 2.217 184 L HA 0.337 4.677 4.340 -0.000 0.000 0.211 184 L C 1.699 178.578 176.870 0.016 0.000 1.107 184 L CA 1.546 56.432 54.840 0.076 0.000 0.783 184 L CB -0.215 41.904 42.059 0.099 0.000 0.919 184 L HN 0.653 nan 8.230 nan 0.000 0.442 185 I N -6.089 114.482 120.570 0.003 0.000 3.174 185 I HA 0.360 4.530 4.170 -0.000 0.000 0.313 185 I C -0.437 175.635 176.117 -0.074 0.000 1.155 185 I CA -0.794 60.480 61.300 -0.044 0.000 0.977 185 I CB 1.987 39.971 38.000 -0.027 0.000 1.248 185 I HN -0.247 nan 8.210 nan 0.000 0.453 186 D N 0.734 121.043 120.400 -0.152 0.000 2.423 186 D HA 0.187 4.827 4.640 -0.000 0.000 0.212 186 D C -0.013 176.200 176.300 -0.146 0.000 1.060 186 D CA 0.723 54.628 54.000 -0.159 0.000 0.872 186 D CB 1.130 41.798 40.800 -0.219 0.000 1.012 186 D HN 0.467 nan 8.370 nan 0.000 0.503 187 K N 0.434 120.734 120.400 -0.167 0.000 2.568 187 K HA 0.419 4.739 4.320 -0.000 0.000 0.273 187 K C -1.772 174.867 176.600 0.064 0.000 0.951 187 K CA -0.559 55.704 56.287 -0.041 0.000 0.854 187 K CB 2.208 34.702 32.500 -0.011 0.000 1.424 187 K HN -0.220 nan 8.250 nan 0.000 0.427 188 I N 4.523 125.142 120.570 0.082 0.000 2.339 188 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 188 I C -0.249 175.925 176.117 0.095 0.000 0.994 188 I CA -0.880 60.470 61.300 0.084 0.000 1.191 188 I CB 1.246 39.273 38.000 0.046 0.000 1.343 188 I HN 0.405 nan 8.210 nan 0.000 0.458 189 L N 7.260 128.537 121.223 0.090 0.000 2.433 189 L HA 0.153 4.493 4.340 -0.000 0.000 0.284 189 L C 0.927 177.805 176.870 0.013 0.000 1.120 189 L CA 0.088 54.950 54.840 0.037 0.000 0.879 189 L CB 0.099 42.143 42.059 -0.026 0.000 1.232 189 L HN 0.728 nan 8.230 nan 0.000 0.454 190 T N -0.077 114.486 114.554 0.015 0.000 3.356 190 T HA 0.074 4.424 4.350 -0.000 0.000 0.220 190 T C 1.068 175.767 174.700 -0.002 0.000 0.963 190 T CA 0.703 62.807 62.100 0.008 0.000 1.540 190 T CB -0.205 68.670 68.868 0.013 0.000 1.320 190 T HN 0.697 nan 8.240 nan 0.000 0.448 191 H N 0.000 119.070 119.070 -0.000 0.000 2.539 191 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 191 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 191 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496