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 2ib6_1_A DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.214 176.117 0.161 0.000 1.063 5 I CA 0.000 61.309 61.300 0.015 0.000 1.566 5 I CB 0.000 37.926 38.000 -0.124 0.000 1.214 6 S N 3.575 119.322 115.700 0.078 0.000 2.587 6 S HA 0.094 4.564 4.470 -0.000 0.000 0.260 6 S C 0.538 175.282 174.600 0.239 0.000 1.353 6 S CA 0.571 58.844 58.200 0.121 0.000 0.995 6 S CB 0.770 63.994 63.200 0.040 0.000 0.912 6 S HN 0.697 nan 8.310 nan 0.000 0.568 7 D N 0.944 121.469 120.400 0.209 0.000 2.355 7 D HA 0.189 4.829 4.640 -0.000 0.000 0.218 7 D C -0.290 176.098 176.300 0.147 0.000 1.004 7 D CA 0.757 54.916 54.000 0.265 0.000 0.880 7 D CB -0.049 40.837 40.800 0.144 0.000 0.911 7 D HN 0.347 nan 8.370 nan 0.000 0.528 8 N N 0.329 119.078 118.700 0.082 0.000 2.533 8 N HA 0.249 4.989 4.740 -0.000 0.000 0.289 8 N C -1.037 174.477 175.510 0.008 0.000 1.103 8 N CA -0.327 52.746 53.050 0.038 0.000 0.877 8 N CB 2.778 41.282 38.487 0.029 0.000 1.419 8 N HN -0.133 nan 8.380 nan 0.000 0.517 9 V N -0.042 119.864 119.914 -0.014 0.000 3.046 9 V HA 0.695 4.815 4.120 -0.000 0.000 0.316 9 V C -0.065 175.994 176.094 -0.057 0.000 1.104 9 V CA -0.959 61.313 62.300 -0.047 0.000 1.006 9 V CB 2.496 34.272 31.823 -0.079 0.000 1.058 9 V HN 0.347 nan 8.190 nan 0.000 0.440 10 R N 1.394 121.849 120.500 -0.075 0.000 2.536 10 R HA 0.719 5.059 4.340 -0.000 0.000 0.279 10 R C -0.863 175.360 176.300 -0.128 0.000 1.001 10 R CA -0.724 55.327 56.100 -0.082 0.000 1.027 10 R CB 1.530 31.788 30.300 -0.069 0.000 1.096 10 R HN 0.843 nan 8.270 nan 0.000 0.502 11 I N 1.418 121.903 120.570 -0.141 0.000 2.545 11 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 11 I C -0.350 175.641 176.117 -0.210 0.000 1.040 11 I CA -0.972 60.189 61.300 -0.231 0.000 1.068 11 I CB 2.133 40.007 38.000 -0.210 0.000 1.251 11 I HN 0.136 nan 8.210 nan 0.000 0.424 12 K N 6.886 127.124 120.400 -0.270 0.000 2.507 12 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 12 K C -1.975 174.466 176.600 -0.265 0.000 0.943 12 K CA -0.364 55.783 56.287 -0.234 0.000 0.808 12 K CB 1.622 34.034 32.500 -0.147 0.000 1.142 12 K HN 0.609 nan 8.250 nan 0.000 0.426 13 L N 4.753 125.804 121.223 -0.287 0.000 2.362 13 L HA 0.643 4.983 4.340 -0.000 0.000 0.271 13 L C -1.470 175.187 176.870 -0.356 0.000 1.002 13 L CA -0.646 54.115 54.840 -0.131 0.000 0.818 13 L CB 1.035 43.151 42.059 0.095 0.000 1.298 13 L HN 0.757 nan 8.230 nan 0.000 0.420 17 G N 0.996 109.266 108.800 -0.883 0.000 2.550 17 G HA2 0.598 4.558 3.960 -0.000 0.000 0.293 17 G HA3 0.598 4.558 3.960 -0.000 0.000 0.293 17 G C -1.424 173.047 174.900 -0.715 0.000 1.402 17 G CA -0.382 44.291 45.100 -0.713 0.000 0.784 17 G HN 0.348 nan 8.290 nan 0.000 0.482 18 T N 0.014 114.496 114.554 -0.120 0.000 3.011 18 T HA 0.574 4.924 4.350 -0.000 0.000 0.303 18 T C -1.035 173.821 174.700 0.259 0.000 0.997 18 T CA -0.328 61.866 62.100 0.156 0.000 1.007 18 T CB 1.685 70.638 68.868 0.142 0.000 1.017 18 T HN 0.619 nan 8.240 nan 0.000 0.443 19 V N 3.997 124.127 119.914 0.361 0.000 2.483 19 V HA 0.427 4.547 4.120 -0.000 0.000 0.297 19 V C 0.104 176.280 176.094 0.136 0.000 1.027 19 V CA -1.022 61.348 62.300 0.116 0.000 0.855 19 V CB 1.439 33.039 31.823 -0.371 0.000 0.995 19 V HN 0.994 nan 8.190 nan 0.000 0.424 20 N N 4.121 122.914 118.700 0.154 0.000 2.727 20 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 20 N C 0.764 176.389 175.510 0.191 0.000 1.048 20 N CA 1.268 54.419 53.050 0.169 0.000 0.714 20 N CB -1.270 37.302 38.487 0.141 0.000 0.959 20 N HN 1.013 nan 8.380 nan 0.000 0.544 21 N N -1.284 117.526 118.700 0.184 0.000 2.800 21 N HA -0.303 4.437 4.740 -0.000 0.000 0.250 21 N C -1.138 174.507 175.510 0.226 0.000 1.078 21 N CA 0.742 53.893 53.050 0.169 0.000 0.804 21 N CB -0.686 37.878 38.487 0.128 0.000 1.135 21 N HN 0.604 nan 8.380 nan 0.000 0.565 22 H N 0.550 119.761 119.070 0.236 0.000 2.638 22 H HA 0.186 4.742 4.556 -0.000 0.000 0.317 22 H C -0.873 174.708 175.328 0.422 0.000 1.006 22 H CA -0.235 55.995 56.048 0.303 0.000 1.222 22 H CB 0.671 30.631 29.762 0.328 0.000 1.419 22 H HN 0.299 nan 8.280 nan 0.000 0.489 23 H N 5.654 124.662 119.070 -0.104 0.000 2.562 23 H HA 0.345 4.901 4.556 0.000 0.000 0.352 23 H C -0.857 174.538 175.328 0.112 0.000 1.125 23 H CA 0.160 56.183 56.048 -0.040 0.000 1.379 23 H CB 0.161 29.853 29.762 -0.116 0.000 1.464 23 H HN 0.523 nan 8.280 nan 0.000 0.563 27 E N 0.366 120.628 120.200 0.103 0.000 2.366 27 E HA 0.780 5.130 4.350 -0.000 0.000 0.278 27 E C -1.200 175.393 176.600 -0.012 0.000 0.923 27 E CA -0.278 56.111 56.400 -0.019 0.000 0.761 27 E CB 2.203 31.885 29.700 -0.029 0.000 1.231 27 E HN 1.125 nan 8.360 nan 0.000 0.443 28 A N 2.873 125.638 122.820 -0.090 0.000 2.594 28 A HA 0.646 4.966 4.320 -0.000 0.000 0.295 28 A C -1.451 176.080 177.584 -0.088 0.000 1.071 28 A CA -0.683 51.334 52.037 -0.033 0.000 0.685 28 A CB 1.752 20.784 19.000 0.052 0.000 1.285 28 A HN 0.575 nan 8.150 nan 0.000 0.405 29 E N -0.185 119.985 120.200 -0.049 0.000 2.266 29 E HA 0.665 5.015 4.350 -0.000 0.000 0.268 29 E C -0.058 176.519 176.600 -0.039 0.000 0.879 29 E CA -0.623 55.739 56.400 -0.062 0.000 0.762 29 E CB 2.550 32.220 29.700 -0.050 0.000 1.199 29 E HN 1.140 nan 8.360 nan 0.000 0.422 30 G N 1.405 110.173 108.800 -0.054 0.000 2.561 30 G HA2 0.467 4.427 3.960 -0.000 0.000 0.310 30 G HA3 0.467 4.427 3.960 -0.000 0.000 0.310 30 G C -1.617 173.249 174.900 -0.057 0.000 1.292 30 G CA -0.734 44.339 45.100 -0.046 0.000 0.811 30 G HN 0.550 nan 8.290 nan 0.000 0.482 31 E N -1.644 118.523 120.200 -0.054 0.000 2.429 31 E HA 0.715 5.065 4.350 -0.000 0.000 0.276 31 E C -0.529 176.048 176.600 -0.038 0.000 0.953 31 E CA -1.134 55.238 56.400 -0.048 0.000 0.787 31 E CB 2.345 32.024 29.700 -0.036 0.000 1.307 31 E HN 1.286 nan 8.360 nan 0.000 0.458 32 G N 0.604 109.389 108.800 -0.024 0.000 2.720 32 G HA2 0.474 4.434 3.960 -0.000 0.000 0.295 32 G HA3 0.474 4.434 3.960 -0.000 0.000 0.295 32 G C -1.499 173.406 174.900 0.009 0.000 1.437 32 G CA -1.012 44.085 45.100 -0.004 0.000 0.886 32 G HN 0.296 nan 8.290 nan 0.000 0.509 33 K N 2.684 123.098 120.400 0.024 0.000 2.484 33 K HA 0.264 4.583 4.320 -0.000 0.000 0.226 33 K C -1.950 174.670 176.600 0.033 0.000 1.031 33 K CA -1.671 54.647 56.287 0.052 0.000 1.026 33 K CB 2.601 35.141 32.500 0.066 0.000 1.412 33 K HN 0.112 nan 8.250 nan 0.000 0.492 34 P HA -0.220 nan 4.420 nan 0.000 0.218 34 P C 0.399 177.526 177.300 -0.288 0.000 1.154 34 P CA 1.570 64.547 63.100 -0.204 0.000 0.872 34 P CB 0.074 31.548 31.700 -0.376 0.000 0.790 35 Y N -1.494 118.852 120.300 0.076 0.000 2.517 35 Y HA 0.057 4.607 4.550 -0.000 0.000 0.281 35 Y C 2.387 178.327 175.900 0.067 0.000 1.125 35 Y CA 0.497 58.644 58.100 0.078 0.000 1.283 35 Y CB -0.525 37.973 38.460 0.063 0.000 1.042 35 Y HN 0.059 nan 8.280 nan 0.000 0.547 36 E N 0.137 120.435 120.200 0.163 0.000 2.385 36 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 36 E C 1.421 178.066 176.600 0.076 0.000 1.013 36 E CA 0.640 57.107 56.400 0.111 0.000 0.866 36 E CB -0.029 29.727 29.700 0.094 0.000 0.832 36 E HN 0.416 nan 8.360 nan 0.000 0.500 37 G N 1.495 110.330 108.800 0.059 0.000 2.160 37 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 37 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 37 G C 0.170 175.099 174.900 0.048 0.000 1.022 37 G CA 0.662 45.788 45.100 0.044 0.000 0.741 37 G HN 0.448 nan 8.290 nan 0.000 0.508 38 T N -2.671 111.912 114.554 0.048 0.000 2.876 38 T HA 0.798 5.148 4.350 -0.000 0.000 0.289 38 T C -0.532 174.186 174.700 0.031 0.000 1.014 38 T CA 0.232 62.361 62.100 0.048 0.000 0.986 38 T CB 2.577 71.475 68.868 0.051 0.000 1.021 38 T HN 1.379 nan 8.240 nan 0.000 0.458 42 N N 2.416 121.155 118.700 0.065 0.000 2.546 42 N HA 0.342 5.082 4.740 -0.000 0.000 0.238 42 N C -0.839 174.719 175.510 0.079 0.000 0.984 42 N CA -0.228 52.865 53.050 0.072 0.000 0.935 42 N CB 0.856 39.366 38.487 0.039 0.000 1.122 42 N HN 0.219 nan 8.380 nan 0.000 0.510 43 I N 1.831 122.475 120.570 0.123 0.000 2.325 43 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 43 I C 0.229 176.438 176.117 0.153 0.000 1.019 43 I CA -0.621 60.771 61.300 0.155 0.000 1.302 43 I CB 0.914 39.064 38.000 0.250 0.000 1.401 43 I HN 0.238 nan 8.210 nan 0.000 0.485 44 K N 5.699 126.177 120.400 0.130 0.000 2.185 44 K HA 0.418 4.738 4.320 -0.000 0.000 0.269 44 K C -0.999 175.704 176.600 0.171 0.000 0.987 44 K CA -0.489 55.870 56.287 0.120 0.000 0.865 44 K CB 1.524 34.064 32.500 0.067 0.000 1.090 44 K HN 0.376 nan 8.250 nan 0.000 0.450 45 V N 5.330 125.358 119.914 0.190 0.000 2.372 45 V HA 0.066 4.186 4.120 -0.000 0.000 0.261 45 V C 1.133 177.316 176.094 0.147 0.000 1.055 45 V CA 0.141 62.569 62.300 0.213 0.000 0.930 45 V CB 0.305 32.260 31.823 0.220 0.000 1.031 45 V HN 1.081 nan 8.190 nan 0.000 0.479 46 T N 1.351 115.990 114.554 0.143 0.000 3.067 46 T HA 0.129 4.479 4.350 -0.000 0.000 0.257 46 T C 0.548 175.310 174.700 0.103 0.000 1.105 46 T CA 0.251 62.415 62.100 0.107 0.000 1.104 46 T CB 0.319 69.248 68.868 0.102 0.000 0.925 46 T HN 0.491 nan 8.240 nan 0.000 0.498 47 K N -0.398 120.076 120.400 0.124 0.000 2.523 47 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 47 K C 0.327 177.023 176.600 0.160 0.000 0.932 47 K CA -0.130 56.225 56.287 0.114 0.000 0.812 47 K CB 1.344 33.894 32.500 0.083 0.000 1.326 47 K HN 0.163 nan 8.250 nan 0.000 0.433 48 G N 1.492 110.388 108.800 0.161 0.000 2.148 48 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 48 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 48 G C 0.191 175.246 174.900 0.259 0.000 0.981 48 G CA 0.035 45.291 45.100 0.261 0.000 0.670 48 G HN 0.872 nan 8.290 nan 0.000 0.528 49 G N -0.257 108.627 108.800 0.139 0.000 2.437 49 G HA2 0.701 4.661 3.960 -0.000 0.000 0.319 49 G HA3 0.701 4.661 3.960 -0.000 0.000 0.319 49 G C -1.830 173.092 174.900 0.035 0.000 1.158 49 G CA -0.973 44.165 45.100 0.063 0.000 0.899 49 G HN 0.216 nan 8.290 nan 0.000 0.502 50 P HA 0.218 nan 4.420 nan 0.000 0.271 50 P C -0.072 177.134 177.300 -0.157 0.000 1.216 50 P CA -0.336 62.733 63.100 -0.051 0.000 0.776 50 P CB 0.736 32.403 31.700 -0.055 0.000 0.881 51 L N 5.245 126.305 121.223 -0.272 0.000 2.453 51 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 51 L C -1.108 175.365 176.870 -0.661 0.000 1.182 51 L CA -1.201 53.227 54.840 -0.687 0.000 0.858 51 L CB 0.157 41.566 42.059 -1.084 0.000 1.120 51 L HN 0.369 nan 8.230 nan 0.000 0.474 52 P HA 0.001 nan 4.420 nan 0.000 0.258 52 P C -0.788 176.385 177.300 -0.211 0.000 1.403 52 P CA 0.378 63.250 63.100 -0.380 0.000 0.826 52 P CB -0.342 31.171 31.700 -0.312 0.000 1.414 53 F N -3.762 116.049 119.950 -0.233 0.000 2.668 53 F HA 0.557 5.084 4.527 -0.000 0.000 0.309 53 F C -0.345 175.341 175.800 -0.190 0.000 1.117 53 F CA -2.060 55.800 58.000 -0.234 0.000 0.951 53 F CB 0.383 39.170 39.000 -0.354 0.000 1.323 53 F HN -0.377 nan 8.300 nan 0.000 0.451 54 S N 1.488 117.262 115.700 0.123 0.000 2.546 54 S HA 0.046 4.516 4.470 -0.000 0.000 0.290 54 S C 0.716 175.393 174.600 0.128 0.000 1.290 54 S CA -0.280 57.971 58.200 0.084 0.000 1.069 54 S CB -0.193 63.023 63.200 0.025 0.000 0.846 54 S HN 0.687 nan 8.310 nan 0.000 0.495 55 F N 4.154 124.052 119.950 -0.087 0.000 2.408 55 F HA -0.060 4.467 4.527 0.000 0.000 0.300 55 F C 1.686 177.441 175.800 -0.075 0.000 1.090 55 F CA 1.407 59.267 58.000 -0.233 0.000 1.427 55 F CB -0.059 38.483 39.000 -0.763 0.000 1.070 55 F HN 0.662 nan 8.300 nan 0.000 0.549 56 D N 0.960 121.423 120.400 0.105 0.000 2.190 56 D HA -0.238 4.402 4.640 -0.000 0.000 0.200 56 D C 2.292 178.807 176.300 0.359 0.000 0.992 56 D CA 1.954 56.077 54.000 0.205 0.000 0.854 56 D CB -0.519 40.262 40.800 -0.032 0.000 0.936 56 D HN 0.582 nan 8.370 nan 0.000 0.462 57 I N -2.219 118.446 120.570 0.160 0.000 2.916 57 I HA -0.094 4.076 4.170 -0.000 0.000 0.267 57 I C 1.808 177.965 176.117 0.068 0.000 1.263 57 I CA 0.756 62.200 61.300 0.239 0.000 1.471 57 I CB -0.211 37.777 38.000 -0.020 0.000 1.089 57 I HN -0.085 nan 8.210 nan 0.000 0.468 58 L N 0.350 121.449 121.223 -0.207 0.000 2.298 58 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 58 L C 2.530 179.274 176.870 -0.209 0.000 1.084 58 L CA 0.580 55.219 54.840 -0.335 0.000 0.816 58 L CB -0.790 40.764 42.059 -0.842 0.000 0.967 58 L HN 0.176 nan 8.230 nan 0.000 0.460 59 T N 1.477 115.949 114.554 -0.137 0.000 2.592 59 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 59 T C -0.491 174.238 174.700 0.049 0.000 1.060 59 T CA 2.084 64.234 62.100 0.084 0.000 1.167 59 T CB -1.311 67.723 68.868 0.277 0.000 0.863 59 T HN 0.288 nan 8.240 nan 0.000 0.431 60 P HA -0.051 nan 4.420 nan 0.000 0.223 60 P C 0.825 178.083 177.300 -0.070 0.000 1.144 60 P CA 0.942 63.947 63.100 -0.160 0.000 0.783 60 P CB -0.144 31.336 31.700 -0.367 0.000 0.771 61 N N -0.844 117.891 118.700 0.058 0.000 2.424 61 N HA -0.005 4.735 4.740 -0.000 0.000 0.178 61 N C 0.963 176.602 175.510 0.215 0.000 1.060 61 N CA 0.324 53.511 53.050 0.229 0.000 0.901 61 N CB -0.206 38.399 38.487 0.197 0.000 0.979 61 N HN 0.240 nan 8.380 nan 0.000 0.451 67 V N -1.146 118.587 119.914 -0.301 0.000 3.510 67 V HA 0.274 4.394 4.120 -0.000 0.000 0.270 67 V C 1.797 177.560 176.094 -0.552 0.000 1.201 67 V CA 1.371 63.252 62.300 -0.698 0.000 1.166 67 V CB -0.731 30.164 31.823 -1.547 0.000 0.825 67 V HN 0.684 nan 8.190 nan 0.000 0.484 68 A N 0.375 123.195 122.820 0.000 0.000 2.132 68 A HA 0.416 4.736 4.320 -0.000 0.000 0.213 68 A C 1.261 178.907 177.584 0.104 0.000 1.154 68 A CA 0.387 52.558 52.037 0.224 0.000 0.753 68 A CB -0.309 19.081 19.000 0.651 0.000 0.826 68 A HN 0.578 nan 8.150 nan 0.000 0.469 69 I N 1.660 122.264 120.570 0.056 0.000 2.317 69 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 69 I C -0.757 175.361 176.117 0.001 0.000 1.119 69 I CA 0.143 61.459 61.300 0.026 0.000 1.228 69 I CB 0.393 38.434 38.000 0.068 0.000 1.476 69 I HN -0.043 nan 8.210 nan 0.000 0.514 70 T N 3.335 117.899 114.554 0.017 0.000 2.982 70 T HA 0.193 4.543 4.350 -0.000 0.000 0.321 70 T C -0.499 174.260 174.700 0.099 0.000 1.229 70 T CA -0.836 61.289 62.100 0.042 0.000 1.044 70 T CB 2.562 71.453 68.868 0.039 0.000 1.184 70 T HN 0.333 nan 8.240 nan 0.000 0.477 71 K N 2.550 122.985 120.400 0.057 0.000 2.250 71 K HA 0.271 4.591 4.320 -0.000 0.000 0.285 71 K C -1.181 175.445 176.600 0.042 0.000 1.097 71 K CA -0.340 55.997 56.287 0.084 0.000 0.913 71 K CB 0.133 32.666 32.500 0.055 0.000 1.179 71 K HN 0.533 nan 8.250 nan 0.000 0.462 72 Y N 3.239 123.552 120.300 0.021 0.000 2.452 72 Y HA 0.042 4.592 4.550 -0.000 0.000 0.348 72 Y C 0.965 176.858 175.900 -0.012 0.000 0.985 72 Y CA 0.156 58.247 58.100 -0.015 0.000 1.214 72 Y CB 0.861 39.309 38.460 -0.019 0.000 1.136 72 Y HN 0.627 nan 8.280 nan 0.000 0.523 73 T N -1.397 113.133 114.554 -0.040 0.000 2.893 73 T HA 0.359 4.709 4.350 -0.000 0.000 0.279 73 T C 0.747 175.433 174.700 -0.025 0.000 0.991 73 T CA -0.258 61.838 62.100 -0.007 0.000 0.950 73 T CB 1.117 69.972 68.868 -0.022 0.000 1.223 73 T HN 0.545 nan 8.240 nan 0.000 0.585 74 S N -0.605 115.114 115.700 0.031 0.000 3.402 74 S HA -0.151 4.319 4.470 -0.000 0.000 0.329 74 S C 1.380 176.052 174.600 0.119 0.000 1.194 74 S CA 1.535 59.792 58.200 0.096 0.000 0.951 74 S CB -2.062 61.226 63.200 0.146 0.000 0.975 74 S HN 2.299 nan 8.310 nan 0.000 0.574 75 G N -0.040 108.809 108.800 0.082 0.000 2.155 75 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 75 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 75 G C 0.052 174.994 174.900 0.071 0.000 0.983 75 G CA 0.248 45.399 45.100 0.086 0.000 0.676 75 G HN 0.787 nan 8.290 nan 0.000 0.528 76 I N 3.015 123.596 120.570 0.018 0.000 2.587 76 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 76 I C -1.192 174.934 176.117 0.015 0.000 1.134 76 I CA -1.687 59.584 61.300 -0.047 0.000 1.410 76 I CB 0.514 38.326 38.000 -0.313 0.000 1.392 76 I HN -0.036 nan 8.210 nan 0.000 0.545 77 P HA -0.085 nan 4.420 nan 0.000 0.264 77 P C -0.669 176.445 177.300 -0.309 0.000 1.183 77 P CA 0.058 63.094 63.100 -0.107 0.000 0.763 77 P CB 0.628 32.289 31.700 -0.065 0.000 0.807 78 D N 2.370 122.514 120.400 -0.428 0.000 2.456 78 D HA 0.018 4.658 4.640 -0.000 0.000 0.219 78 D C 0.898 176.906 176.300 -0.487 0.000 1.126 78 D CA -0.595 52.929 54.000 -0.793 0.000 0.890 78 D CB -0.162 40.290 40.800 -0.580 0.000 1.025 78 D HN 0.311 nan 8.370 nan 0.000 0.511 79 Y N 3.669 123.555 120.300 -0.691 0.000 2.256 79 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 79 Y C 1.101 176.485 175.900 -0.860 0.000 1.155 79 Y CA 1.757 59.412 58.100 -0.742 0.000 1.203 79 Y CB -0.045 37.867 38.460 -0.914 0.000 0.980 79 Y HN 0.344 nan 8.280 nan 0.000 0.530 80 F N -0.027 119.664 119.950 -0.432 0.000 2.149 80 F HA -0.059 4.468 4.527 -0.000 0.000 0.294 80 F C 2.258 177.811 175.800 -0.412 0.000 1.095 80 F CA 1.343 58.973 58.000 -0.616 0.000 1.276 80 F CB -0.548 38.070 39.000 -0.637 0.000 1.023 80 F HN -0.230 nan 8.300 nan 0.000 0.480 81 K N 0.237 120.606 120.400 -0.052 0.000 2.148 81 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 81 K C 1.940 178.550 176.600 0.016 0.000 1.050 81 K CA 1.183 57.537 56.287 0.113 0.000 0.942 81 K CB -0.331 32.234 32.500 0.110 0.000 0.724 81 K HN 0.396 nan 8.250 nan 0.000 0.446 82 Q N 0.179 119.886 119.800 -0.154 0.000 2.224 82 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 82 Q C 1.898 177.776 176.000 -0.203 0.000 0.970 82 Q CA 1.008 56.719 55.803 -0.154 0.000 0.865 82 Q CB 0.097 28.702 28.738 -0.221 0.000 0.922 82 Q HN 0.167 nan 8.270 nan 0.000 0.445 83 S N 0.177 115.659 115.700 -0.363 0.000 2.447 83 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 83 S C 0.331 174.780 174.600 -0.251 0.000 1.006 83 S CA 0.523 58.506 58.200 -0.363 0.000 0.957 83 S CB -0.082 62.885 63.200 -0.389 0.000 0.773 83 S HN 0.199 nan 8.310 nan 0.000 0.507 84 F N 2.000 121.987 119.950 0.061 0.000 2.406 84 F HA 0.214 4.740 4.527 -0.000 0.000 0.327 84 F C -0.870 174.945 175.800 0.025 0.000 1.153 84 F CA -2.140 55.893 58.000 0.056 0.000 1.218 84 F CB 0.262 39.304 39.000 0.071 0.000 1.215 84 F HN -0.061 nan 8.300 nan 0.000 0.570 85 P HA -0.069 nan 4.420 nan 0.000 0.229 85 P C 0.624 178.057 177.300 0.220 0.000 1.160 85 P CA 1.021 64.274 63.100 0.254 0.000 0.777 85 P CB 0.213 31.990 31.700 0.128 0.000 0.814 86 E N 0.531 120.804 120.200 0.121 0.000 2.097 86 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 86 E C 1.456 178.097 176.600 0.068 0.000 1.000 86 E CA 1.532 57.972 56.400 0.066 0.000 0.804 86 E CB -0.866 28.843 29.700 0.015 0.000 0.740 86 E HN 0.383 nan 8.360 nan 0.000 0.454 87 G N -0.764 108.054 108.800 0.030 0.000 2.627 87 G HA2 0.008 3.967 3.960 -0.000 0.000 0.214 87 G HA3 0.008 3.967 3.960 -0.000 0.000 0.214 87 G C -0.485 174.398 174.900 -0.028 0.000 1.331 87 G CA -0.476 44.580 45.100 -0.072 0.000 0.891 87 G HN 0.437 nan 8.290 nan 0.000 0.539 88 F N -2.632 117.307 119.950 -0.018 0.000 2.817 88 F HA 0.900 5.427 4.527 -0.000 0.000 0.317 88 F C -0.089 175.794 175.800 0.139 0.000 1.168 88 F CA -0.191 57.836 58.000 0.045 0.000 0.911 88 F CB 1.296 40.330 39.000 0.057 0.000 1.337 88 F HN 1.486 nan 8.300 nan 0.000 0.464 89 T N -1.434 113.390 114.554 0.449 0.000 2.883 89 T HA 0.774 5.123 4.350 -0.000 0.000 0.296 89 T C -1.706 173.303 174.700 0.515 0.000 1.117 89 T CA -0.621 61.649 62.100 0.284 0.000 1.006 89 T CB 2.425 71.348 68.868 0.091 0.000 1.191 89 T HN 1.438 nan 8.240 nan 0.000 0.508 90 W N 0.855 122.304 121.300 0.249 0.000 3.167 90 W HA 0.719 5.379 4.660 -0.000 0.000 0.324 90 W C -1.392 175.136 176.519 0.016 0.000 1.230 90 W CA -0.992 56.445 57.345 0.153 0.000 1.184 90 W CB 1.074 30.689 29.460 0.259 0.000 1.414 90 W HN 1.048 nan 8.180 nan 0.000 0.551 91 E N 2.216 122.586 120.200 0.284 0.000 2.317 91 E HA 0.819 5.169 4.350 -0.000 0.000 0.270 91 E C -1.313 175.398 176.600 0.185 0.000 0.885 91 E CA -1.153 55.332 56.400 0.142 0.000 0.760 91 E CB 3.650 33.370 29.700 0.034 0.000 1.227 91 E HN 0.564 nan 8.360 nan 0.000 0.434 92 R N 0.798 121.398 120.500 0.167 0.000 2.690 92 R HA 0.391 4.731 4.340 -0.000 0.000 0.269 92 R C -1.739 174.607 176.300 0.077 0.000 1.037 92 R CA -0.418 55.744 56.100 0.103 0.000 0.877 92 R CB 2.514 32.920 30.300 0.177 0.000 1.255 92 R HN 0.664 nan 8.270 nan 0.000 0.467 93 T N 1.727 116.294 114.554 0.023 0.000 2.928 93 T HA 0.356 4.706 4.350 -0.000 0.000 0.296 93 T C -1.227 173.473 174.700 -0.000 0.000 1.000 93 T CA -0.403 61.728 62.100 0.050 0.000 0.989 93 T CB 1.774 70.678 68.868 0.060 0.000 1.005 93 T HN 0.476 nan 8.240 nan 0.000 0.442 94 T N 3.820 118.398 114.554 0.039 0.000 2.758 94 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 94 T C -0.172 174.475 174.700 -0.090 0.000 0.981 94 T CA -0.469 61.596 62.100 -0.059 0.000 0.965 94 T CB 0.241 69.098 68.868 -0.018 0.000 0.927 94 T HN 0.314 nan 8.240 nan 0.000 0.448 95 I N 3.858 124.297 120.570 -0.219 0.000 2.330 95 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 95 I C -0.494 175.414 176.117 -0.349 0.000 1.001 95 I CA -0.675 60.415 61.300 -0.350 0.000 1.193 95 I CB 0.482 38.329 38.000 -0.256 0.000 1.345 95 I HN 0.535 nan 8.210 nan 0.000 0.461 96 Y N 3.877 123.967 120.300 -0.351 0.000 2.320 96 Y HA 0.169 4.719 4.550 -0.000 0.000 0.324 96 Y C 1.672 177.454 175.900 -0.197 0.000 1.190 96 Y CA -0.514 57.466 58.100 -0.201 0.000 1.215 96 Y CB 0.949 39.279 38.460 -0.218 0.000 1.221 96 Y HN 0.699 nan 8.280 nan 0.000 0.486 97 E N -0.261 119.964 120.200 0.041 0.000 2.265 97 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 97 E C 0.201 176.801 176.600 -0.001 0.000 0.996 97 E CA 1.552 57.958 56.400 0.009 0.000 0.832 97 E CB -0.180 29.538 29.700 0.029 0.000 0.756 97 E HN 0.720 nan 8.360 nan 0.000 0.491 98 D N -0.290 120.113 120.400 0.005 0.000 2.395 98 D HA 0.137 4.777 4.640 -0.000 0.000 0.226 98 D C 1.174 177.436 176.300 -0.063 0.000 1.146 98 D CA 0.235 54.223 54.000 -0.020 0.000 0.830 98 D CB 0.364 41.157 40.800 -0.011 0.000 0.958 98 D HN 0.336 nan 8.370 nan 0.000 0.501 99 G N -0.777 107.962 108.800 -0.102 0.000 2.195 99 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 99 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 99 G C 0.503 175.277 174.900 -0.210 0.000 0.984 99 G CA 0.015 45.051 45.100 -0.107 0.000 0.633 99 G HN 0.840 nan 8.290 nan 0.000 0.525 100 A N -0.385 122.194 122.820 -0.401 0.000 2.371 100 A HA 0.759 5.079 4.320 -0.000 0.000 0.257 100 A C -0.477 176.757 177.584 -0.583 0.000 1.089 100 A CA 0.005 51.617 52.037 -0.709 0.000 0.794 100 A CB 0.489 18.448 19.000 -1.735 0.000 1.029 100 A HN 0.779 nan 8.150 nan 0.000 0.488 101 Y N -0.099 120.021 120.300 -0.300 0.000 2.462 101 Y HA 0.616 5.166 4.550 0.000 0.000 0.346 101 Y C -0.365 175.586 175.900 0.086 0.000 0.976 101 Y CA -0.564 57.516 58.100 -0.034 0.000 1.044 101 Y CB 2.305 40.757 38.460 -0.014 0.000 1.230 101 Y HN 0.652 nan 8.280 nan 0.000 0.455 102 L N 2.689 124.105 121.223 0.322 0.000 2.482 102 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 102 L C -1.189 175.817 176.870 0.226 0.000 0.967 102 L CA -0.129 54.904 54.840 0.323 0.000 0.851 102 L CB 1.542 43.863 42.059 0.437 0.000 1.242 102 L HN 0.653 nan 8.230 nan 0.000 0.404 103 T N 2.221 116.881 114.554 0.176 0.000 2.824 103 T HA 0.631 4.981 4.350 -0.000 0.000 0.280 103 T C -0.469 174.287 174.700 0.094 0.000 0.995 103 T CA -0.345 61.828 62.100 0.120 0.000 1.009 103 T CB 1.624 70.543 68.868 0.084 0.000 0.955 103 T HN 0.561 nan 8.240 nan 0.000 0.452 104 T N 2.841 117.444 114.554 0.083 0.000 2.893 104 T HA 0.609 4.959 4.350 -0.000 0.000 0.291 104 T C -0.994 173.640 174.700 -0.109 0.000 1.028 104 T CA -0.838 61.268 62.100 0.010 0.000 0.995 104 T CB 1.939 70.866 68.868 0.098 0.000 1.051 104 T HN 0.476 nan 8.240 nan 0.000 0.470 105 Q N 2.161 121.820 119.800 -0.235 0.000 2.292 105 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 105 Q C -1.450 174.264 176.000 -0.476 0.000 1.024 105 Q CA -0.583 55.046 55.803 -0.290 0.000 0.768 105 Q CB 1.562 30.208 28.738 -0.153 0.000 1.250 105 Q HN 0.552 nan 8.270 nan 0.000 0.447 106 Q N 2.669 122.030 119.800 -0.732 0.000 2.372 106 Q HA 0.415 4.755 4.340 -0.000 0.000 0.273 106 Q C -1.555 174.170 176.000 -0.458 0.000 1.078 106 Q CA -0.434 54.904 55.803 -0.775 0.000 0.806 106 Q CB 2.160 29.944 28.738 -1.589 0.000 1.332 106 Q HN 0.902 nan 8.270 nan 0.000 0.435 107 E N 1.743 121.795 120.200 -0.247 0.000 2.210 107 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 107 E C -1.401 175.148 176.600 -0.086 0.000 0.883 107 E CA -0.366 55.955 56.400 -0.131 0.000 0.761 107 E CB 1.671 31.325 29.700 -0.076 0.000 1.156 107 E HN 0.476 nan 8.360 nan 0.000 0.412 108 T N 4.844 119.285 114.554 -0.189 0.000 2.786 108 T HA 0.378 4.728 4.350 -0.000 0.000 0.283 108 T C -0.869 173.745 174.700 -0.145 0.000 0.992 108 T CA -0.780 61.205 62.100 -0.191 0.000 0.954 108 T CB 0.894 69.340 68.868 -0.704 0.000 0.934 108 T HN 0.461 nan 8.240 nan 0.000 0.440 109 K N 2.032 122.454 120.400 0.037 0.000 2.443 109 K HA 0.805 5.125 4.320 -0.000 0.000 0.251 109 K C -1.664 174.985 176.600 0.082 0.000 0.972 109 K CA -1.199 55.141 56.287 0.088 0.000 0.833 109 K CB 1.932 34.457 32.500 0.042 0.000 1.317 109 K HN 0.353 nan 8.250 nan 0.000 0.441 110 L N 1.701 122.962 121.223 0.063 0.000 2.343 110 L HA 0.406 4.745 4.340 -0.000 0.000 0.278 110 L C -1.654 175.175 176.870 -0.068 0.000 0.996 110 L CA -0.037 54.733 54.840 -0.117 0.000 0.831 110 L CB 1.536 43.345 42.059 -0.417 0.000 1.232 110 L HN 0.804 nan 8.230 nan 0.000 0.413 111 D N 4.423 124.780 120.400 -0.072 0.000 2.461 111 D HA 0.597 5.237 4.640 -0.000 0.000 0.240 111 D C 0.727 176.993 176.300 -0.057 0.000 1.094 111 D CA 0.936 54.910 54.000 -0.044 0.000 0.868 111 D CB 1.057 41.842 40.800 -0.026 0.000 1.062 111 D HN 0.889 nan 8.370 nan 0.000 0.530 112 G N 4.568 113.337 108.800 -0.052 0.000 2.565 112 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 112 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 112 G C 0.498 175.353 174.900 -0.076 0.000 1.165 112 G CA 0.368 45.438 45.100 -0.049 0.000 0.977 112 G HN 0.739 nan 8.290 nan 0.000 0.546 113 N N 0.567 119.225 118.700 -0.070 0.000 2.401 113 N HA 0.315 5.055 4.740 -0.000 0.000 0.264 113 N C -0.353 175.099 175.510 -0.097 0.000 1.238 113 N CA 0.632 53.632 53.050 -0.084 0.000 0.889 113 N CB 0.252 38.708 38.487 -0.052 0.000 1.196 113 N HN 0.876 nan 8.380 nan 0.000 0.511 114 C N 1.459 120.695 119.300 -0.107 0.000 2.316 114 C HA 0.523 4.983 4.460 -0.000 0.000 0.324 114 C C 0.021 174.920 174.990 -0.153 0.000 1.226 114 C CA -0.871 58.078 59.018 -0.116 0.000 1.450 114 C CB -0.670 27.021 27.740 -0.082 0.000 2.123 114 C HN 0.444 nan 8.230 nan 0.000 0.454 115 L N 6.349 127.449 121.223 -0.205 0.000 2.319 115 L HA 0.485 4.825 4.340 -0.000 0.000 0.280 115 L C -0.217 176.451 176.870 -0.337 0.000 1.099 115 L CA -0.074 54.615 54.840 -0.251 0.000 0.828 115 L CB 1.293 43.191 42.059 -0.269 0.000 1.150 115 L HN 0.439 nan 8.230 nan 0.000 0.442 116 V N 4.672 124.468 119.914 -0.196 0.000 2.417 116 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 116 V C -0.632 175.486 176.094 0.040 0.000 1.024 116 V CA -0.543 61.689 62.300 -0.114 0.000 0.861 116 V CB 1.418 33.261 31.823 0.034 0.000 0.985 116 V HN 0.439 nan 8.190 nan 0.000 0.436 117 Y N 3.346 123.695 120.300 0.081 0.000 2.335 117 Y HA 0.503 5.053 4.550 -0.000 0.000 0.338 117 Y C 0.429 176.398 175.900 0.114 0.000 0.977 117 Y CA -1.014 57.129 58.100 0.072 0.000 1.114 117 Y CB 1.768 40.278 38.460 0.083 0.000 1.182 117 Y HN 0.519 nan 8.280 nan 0.000 0.463 118 N N 5.113 123.939 118.700 0.209 0.000 2.442 118 N HA 0.472 5.212 4.740 -0.000 0.000 0.274 118 N C -1.261 174.256 175.510 0.012 0.000 1.002 118 N CA -0.339 52.791 53.050 0.134 0.000 0.910 118 N CB 2.069 40.589 38.487 0.055 0.000 1.244 118 N HN 0.591 nan 8.380 nan 0.000 0.492 119 I N 1.385 121.970 120.570 0.026 0.000 2.509 119 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 119 I C -0.029 176.057 176.117 -0.053 0.000 1.020 119 I CA -0.658 60.602 61.300 -0.066 0.000 1.088 119 I CB 1.955 39.942 38.000 -0.021 0.000 1.267 119 I HN 0.035 nan 8.210 nan 0.000 0.430 120 K N 6.534 126.874 120.400 -0.101 0.000 2.270 120 K HA 0.775 5.095 4.320 -0.000 0.000 0.255 120 K C -1.199 175.367 176.600 -0.057 0.000 0.936 120 K CA -0.609 55.633 56.287 -0.075 0.000 0.809 120 K CB 2.730 35.184 32.500 -0.076 0.000 1.131 120 K HN 0.464 nan 8.250 nan 0.000 0.427 121 I N 3.315 123.863 120.570 -0.037 0.000 2.686 121 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 121 I C -1.210 174.928 176.117 0.035 0.000 1.114 121 I CA -0.889 60.427 61.300 0.027 0.000 1.038 121 I CB 2.000 40.070 38.000 0.116 0.000 1.238 121 I HN 0.342 nan 8.210 nan 0.000 0.420 122 L N 4.527 125.799 121.223 0.082 0.000 2.482 122 L HA 0.680 5.020 4.340 -0.000 0.000 0.269 122 L C -0.326 176.637 176.870 0.155 0.000 0.967 122 L CA -0.433 54.466 54.840 0.098 0.000 0.851 122 L CB 2.037 44.135 42.059 0.065 0.000 1.242 122 L HN 0.718 nan 8.230 nan 0.000 0.404 123 G N 1.551 110.465 108.800 0.190 0.000 2.482 123 G HA2 0.737 4.697 3.960 -0.000 0.000 0.317 123 G HA3 0.737 4.697 3.960 -0.000 0.000 0.317 123 G C -0.851 174.230 174.900 0.302 0.000 1.241 123 G CA -0.543 44.735 45.100 0.297 0.000 0.967 123 G HN 0.811 nan 8.290 nan 0.000 0.482 124 C N 0.018 119.519 119.300 0.334 0.000 3.291 124 C HA 0.737 5.197 4.460 -0.000 0.000 0.316 124 C C 0.327 175.409 174.990 0.153 0.000 1.391 124 C CA -1.034 58.130 59.018 0.243 0.000 1.394 124 C CB 1.309 29.135 27.740 0.144 0.000 1.744 124 C HN 0.821 nan 8.230 nan 0.000 0.461 125 N N -0.902 117.877 118.700 0.132 0.000 2.714 125 N HA -0.186 4.553 4.740 -0.000 0.000 0.250 125 N C -0.780 174.712 175.510 -0.031 0.000 1.117 125 N CA 1.140 54.226 53.050 0.060 0.000 0.719 125 N CB -1.582 36.947 38.487 0.069 0.000 1.081 125 N HN 0.794 nan 8.380 nan 0.000 0.557 126 F N 2.000 121.935 119.950 -0.024 0.000 2.506 126 F HA 0.201 4.728 4.527 -0.000 0.000 0.371 126 F C -1.219 174.555 175.800 -0.044 0.000 1.078 126 F CA -1.617 56.332 58.000 -0.085 0.000 1.195 126 F CB 0.360 39.266 39.000 -0.158 0.000 1.099 126 F HN -0.086 nan 8.300 nan 0.000 0.548 127 P HA -0.021 nan 4.420 nan 0.000 0.264 127 P C -2.019 175.327 177.300 0.076 0.000 1.193 127 P CA -1.073 62.064 63.100 0.061 0.000 0.763 127 P CB 0.551 32.267 31.700 0.027 0.000 0.810 128 P HA -0.145 nan 4.420 nan 0.000 0.219 128 P C 0.576 177.900 177.300 0.040 0.000 1.146 128 P CA 1.328 64.462 63.100 0.057 0.000 0.808 128 P CB 0.211 31.941 31.700 0.051 0.000 0.779 129 N N -0.366 118.354 118.700 0.033 0.000 2.235 129 N HA 0.098 4.838 4.740 -0.000 0.000 0.209 129 N C 1.087 176.608 175.510 0.018 0.000 1.122 129 N CA 0.139 53.202 53.050 0.022 0.000 0.845 129 N CB 0.546 39.044 38.487 0.018 0.000 1.004 129 N HN 0.133 nan 8.380 nan 0.000 0.499 130 G N 1.653 110.469 108.800 0.026 0.000 2.537 130 G HA2 0.182 4.142 3.960 -0.000 0.000 0.273 130 G HA3 0.182 4.142 3.960 -0.000 0.000 0.273 130 G C -1.141 173.765 174.900 0.010 0.000 1.189 130 G CA -0.823 44.289 45.100 0.019 0.000 0.881 130 G HN -0.062 nan 8.290 nan 0.000 0.535 131 P HA -0.083 nan 4.420 nan 0.000 0.219 131 P C 1.172 178.457 177.300 -0.025 0.000 1.146 131 P CA 0.401 63.488 63.100 -0.021 0.000 0.808 131 P CB 0.074 31.753 31.700 -0.036 0.000 0.779 135 K N 0.939 121.334 120.400 -0.008 0.000 3.162 135 K HA -0.207 4.113 4.320 -0.000 0.000 0.268 135 K C 0.259 176.849 176.600 -0.017 0.000 1.062 135 K CA 0.930 57.211 56.287 -0.009 0.000 0.769 135 K CB -1.021 31.474 32.500 -0.008 0.000 1.274 135 K HN 0.150 nan 8.250 nan 0.000 0.478 136 K N 0.324 120.707 120.400 -0.028 0.000 2.358 136 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 136 K C 0.595 177.160 176.600 -0.059 0.000 1.030 136 K CA 0.438 56.703 56.287 -0.037 0.000 1.097 136 K CB 0.714 33.193 32.500 -0.035 0.000 0.862 136 K HN 0.444 nan 8.250 nan 0.000 0.534 137 T N -0.898 113.613 114.554 -0.072 0.000 2.904 137 T HA 0.180 4.530 4.350 -0.000 0.000 0.290 137 T C 0.360 175.003 174.700 -0.094 0.000 1.018 137 T CA -0.564 61.465 62.100 -0.119 0.000 1.075 137 T CB 1.351 70.110 68.868 -0.181 0.000 0.986 137 T HN 0.028 nan 8.240 nan 0.000 0.523 138 Q N 1.148 120.880 119.800 -0.113 0.000 2.318 138 Q HA 0.480 4.820 4.340 -0.000 0.000 0.371 138 Q C 0.568 176.532 176.000 -0.059 0.000 0.896 138 Q CA -0.583 55.181 55.803 -0.066 0.000 1.134 138 Q CB 0.717 29.420 28.738 -0.058 0.000 1.329 138 Q HN 1.283 nan 8.270 nan 0.000 0.413 139 G N 0.354 109.098 108.800 -0.094 0.000 2.746 139 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.685 139 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.685 139 G C -1.131 173.695 174.900 -0.124 0.000 1.350 139 G CA -1.044 44.029 45.100 -0.045 0.000 0.837 139 G HN 0.281 nan 8.290 nan 0.000 0.564 140 W N 0.145 121.490 121.300 0.075 0.000 2.375 140 W HA 0.629 5.289 4.660 -0.000 0.000 0.336 140 W C 0.622 177.175 176.519 0.056 0.000 1.160 140 W CA -0.232 57.158 57.345 0.076 0.000 1.266 140 W CB 0.978 30.481 29.460 0.072 0.000 1.195 140 W HN 0.813 nan 8.180 nan 0.000 0.599 141 E N 3.141 123.546 120.200 0.341 0.000 2.349 141 E HA 0.301 4.651 4.350 -0.000 0.000 0.262 141 E C -2.008 174.687 176.600 0.160 0.000 1.088 141 E CA -1.842 54.683 56.400 0.209 0.000 0.899 141 E CB 0.367 30.181 29.700 0.190 0.000 1.044 141 E HN -0.022 nan 8.360 nan 0.000 0.420 142 P HA 0.077 nan 4.420 nan 0.000 0.272 142 P C -0.535 176.779 177.300 0.023 0.000 1.240 142 P CA -0.376 62.727 63.100 0.005 0.000 0.791 142 P CB 0.416 32.107 31.700 -0.015 0.000 0.978 143 C N -0.633 118.671 119.300 0.006 0.000 3.213 143 C HA 0.784 5.244 4.460 -0.000 0.000 0.319 143 C C -0.535 174.470 174.990 0.025 0.000 1.386 143 C CA -0.825 58.209 59.018 0.027 0.000 1.494 143 C CB 1.290 29.051 27.740 0.036 0.000 1.905 143 C HN 0.775 nan 8.230 nan 0.000 0.456 144 C N 1.749 121.065 119.300 0.026 0.000 2.381 144 C HA 0.715 5.175 4.460 -0.000 0.000 0.328 144 C C -0.157 174.873 174.990 0.066 0.000 1.190 144 C CA 0.178 59.221 59.018 0.040 0.000 1.369 144 C CB -0.147 27.603 27.740 0.018 0.000 2.029 144 C HN 1.111 nan 8.230 nan 0.000 0.448 148 Y N -1.844 118.222 120.300 -0.390 0.000 2.592 148 Y HA 0.600 5.150 4.550 -0.000 0.000 0.334 148 Y C -0.422 175.410 175.900 -0.114 0.000 1.136 148 Y CA -1.212 56.780 58.100 -0.180 0.000 1.042 148 Y CB 1.182 39.654 38.460 0.021 0.000 1.325 148 Y HN 0.525 nan 8.280 nan 0.000 0.457 149 T N 0.392 114.970 114.554 0.040 0.000 2.913 149 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 149 T C -0.516 174.227 174.700 0.071 0.000 1.008 149 T CA -0.709 61.369 62.100 -0.037 0.000 1.067 149 T CB 1.766 70.622 68.868 -0.020 0.000 0.996 149 T HN 0.994 nan 8.240 nan 0.000 0.513 150 R N 1.007 121.511 120.500 0.007 0.000 2.563 150 R HA 0.265 4.605 4.340 -0.000 0.000 0.262 150 R C -1.334 174.974 176.300 0.012 0.000 1.128 150 R CA -0.397 55.733 56.100 0.048 0.000 0.969 150 R CB 0.941 31.300 30.300 0.098 0.000 1.251 150 R HN 0.825 nan 8.270 nan 0.000 0.442 151 D N 3.065 123.478 120.400 0.022 0.000 2.751 151 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 151 D C 0.696 177.004 176.300 0.014 0.000 1.149 151 D CA 2.107 56.117 54.000 0.016 0.000 0.682 151 D CB -0.970 39.839 40.800 0.014 0.000 1.068 151 D HN 1.083 nan 8.370 nan 0.000 0.429 152 G N -2.164 106.645 108.800 0.014 0.000 2.162 152 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 152 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 152 G C 0.472 175.391 174.900 0.032 0.000 0.976 152 G CA 1.187 46.302 45.100 0.025 0.000 0.655 152 G HN 1.240 nan 8.290 nan 0.000 0.533 153 V N -3.071 116.834 119.914 -0.015 0.000 3.155 153 V HA 0.923 5.043 4.120 -0.000 0.000 0.313 153 V C -0.027 175.913 176.094 -0.256 0.000 1.162 153 V CA -1.479 60.784 62.300 -0.061 0.000 1.048 153 V CB 2.040 33.854 31.823 -0.015 0.000 1.092 153 V HN 0.766 nan 8.190 nan 0.000 0.447 154 L N 1.237 122.159 121.223 -0.501 0.000 2.295 154 L HA 0.787 5.127 4.340 -0.000 0.000 0.285 154 L C -0.315 176.364 176.870 -0.318 0.000 1.035 154 L CA 0.277 54.772 54.840 -0.575 0.000 0.806 154 L CB 0.760 42.157 42.059 -1.104 0.000 1.214 154 L HN 0.992 nan 8.230 nan 0.000 0.426 155 C N 2.797 121.822 119.300 -0.459 0.000 2.470 155 C HA 0.983 5.443 4.460 -0.000 0.000 0.341 155 C C 0.518 175.143 174.990 -0.609 0.000 1.190 155 C CA -0.503 58.182 59.018 -0.554 0.000 1.904 155 C CB 1.062 28.339 27.740 -0.772 0.000 2.354 155 C HN 0.991 nan 8.230 nan 0.000 0.509 156 G N 0.778 109.333 108.800 -0.408 0.000 2.706 156 G HA2 0.663 4.623 3.960 -0.000 0.000 0.297 156 G HA3 0.663 4.623 3.960 -0.000 0.000 0.297 156 G C -2.078 172.748 174.900 -0.124 0.000 1.403 156 G CA -0.231 44.736 45.100 -0.222 0.000 0.954 156 G HN 0.690 nan 8.290 nan 0.000 0.500 157 Q N -0.043 119.760 119.800 0.005 0.000 2.289 157 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 157 Q C -1.273 174.783 176.000 0.093 0.000 1.038 157 Q CA -0.689 55.176 55.803 0.104 0.000 0.812 157 Q CB 2.931 31.829 28.738 0.267 0.000 1.300 157 Q HN 0.556 nan 8.270 nan 0.000 0.427 158 T N 1.853 116.464 114.554 0.095 0.000 2.909 158 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 158 T C -0.480 174.266 174.700 0.077 0.000 1.073 158 T CA -0.593 61.537 62.100 0.049 0.000 0.999 158 T CB 1.279 70.125 68.868 -0.036 0.000 1.098 158 T HN 0.328 nan 8.240 nan 0.000 0.477 162 L N 2.369 123.582 121.223 -0.018 0.000 2.331 162 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 162 L C 0.336 177.125 176.870 -0.135 0.000 1.106 162 L CA -0.443 54.178 54.840 -0.366 0.000 0.824 162 L CB 1.270 42.949 42.059 -0.633 0.000 1.142 162 L HN 0.730 nan 8.230 nan 0.000 0.443 163 K N 2.248 122.549 120.400 -0.164 0.000 2.322 163 K HA 0.286 4.606 4.320 -0.000 0.000 0.283 163 K C -0.833 175.624 176.600 -0.239 0.000 1.042 163 K CA -0.357 55.766 56.287 -0.273 0.000 0.958 163 K CB 0.800 33.190 32.500 -0.182 0.000 0.984 163 K HN 0.499 nan 8.250 nan 0.000 0.473 164 C N 1.838 120.983 119.300 -0.258 0.000 2.397 164 C HA 0.401 4.861 4.460 -0.000 0.000 0.343 164 C C 1.931 176.839 174.990 -0.136 0.000 1.188 164 C CA -0.671 58.250 59.018 -0.161 0.000 1.992 164 C CB 1.082 28.749 27.740 -0.122 0.000 2.358 164 C HN 0.994 nan 8.230 nan 0.000 0.518 165 A N 1.517 124.282 122.820 -0.092 0.000 1.978 165 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 165 A C 1.554 179.100 177.584 -0.064 0.000 1.170 165 A CA 2.301 54.296 52.037 -0.070 0.000 0.636 165 A CB -0.462 18.509 19.000 -0.049 0.000 0.810 165 A HN 0.970 nan 8.150 nan 0.000 0.448 166 D N -2.181 118.181 120.400 -0.064 0.000 2.324 166 D HA 0.300 4.940 4.640 -0.000 0.000 0.235 166 D C 1.131 177.397 176.300 -0.056 0.000 1.095 166 D CA 0.808 54.778 54.000 -0.049 0.000 0.871 166 D CB -0.663 40.115 40.800 -0.036 0.000 0.906 166 D HN 0.737 nan 8.370 nan 0.000 0.522 167 G N -0.335 108.412 108.800 -0.088 0.000 2.225 167 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 167 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 167 G C 0.366 175.196 174.900 -0.117 0.000 0.988 167 G CA -0.012 45.033 45.100 -0.091 0.000 0.625 167 G HN 0.438 nan 8.290 nan 0.000 0.527 168 N N 0.381 119.012 118.700 -0.115 0.000 2.413 168 N HA 0.486 5.226 4.740 -0.000 0.000 0.266 168 N C -0.401 174.979 175.510 -0.216 0.000 1.238 168 N CA 0.029 53.038 53.050 -0.069 0.000 0.972 168 N CB 0.348 38.823 38.487 -0.021 0.000 1.210 168 N HN 0.388 nan 8.380 nan 0.000 0.547 169 H N 0.277 119.343 119.070 -0.006 0.000 2.717 169 H HA 0.324 4.880 4.556 -0.000 0.000 0.366 169 H C -0.879 174.450 175.328 0.002 0.000 1.132 169 H CA -0.642 55.402 56.048 -0.007 0.000 1.180 169 H CB 2.412 32.179 29.762 0.009 0.000 1.678 169 H HN 0.235 nan 8.280 nan 0.000 0.537 170 L N 2.953 124.239 121.223 0.106 0.000 2.287 170 L HA 0.276 4.616 4.340 -0.000 0.000 0.287 170 L C 0.270 177.227 176.870 0.146 0.000 1.022 170 L CA -0.302 54.599 54.840 0.101 0.000 0.814 170 L CB 1.111 43.212 42.059 0.070 0.000 1.217 170 L HN 0.735 nan 8.230 nan 0.000 0.420 171 T N 1.744 116.377 114.554 0.132 0.000 2.943 171 T HA 0.795 5.145 4.350 -0.000 0.000 0.284 171 T C 0.040 174.774 174.700 0.056 0.000 1.015 171 T CA -0.313 61.854 62.100 0.112 0.000 1.042 171 T CB 1.342 70.245 68.868 0.060 0.000 1.055 171 T HN 0.960 nan 8.240 nan 0.000 0.500 172 C N 0.591 119.885 119.300 -0.010 0.000 3.318 172 C HA 0.849 5.309 4.460 -0.000 0.000 0.322 172 C C -1.253 173.700 174.990 -0.062 0.000 1.398 172 C CA -1.005 57.894 59.018 -0.198 0.000 1.339 172 C CB 0.659 27.964 27.740 -0.725 0.000 1.668 172 C HN 1.222 nan 8.230 nan 0.000 0.462 173 H N 0.750 119.693 119.070 -0.212 0.000 2.658 173 H HA 0.802 5.358 4.556 -0.000 0.000 0.337 173 H C -1.632 173.614 175.328 -0.137 0.000 1.009 173 H CA -0.848 55.121 56.048 -0.131 0.000 1.231 173 H CB 0.976 30.687 29.762 -0.084 0.000 1.508 173 H HN 0.696 nan 8.280 nan 0.000 0.517 174 L N 5.426 126.649 121.223 -0.000 0.000 2.295 174 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 174 L C 0.143 176.886 176.870 -0.213 0.000 1.035 174 L CA -0.190 54.559 54.840 -0.152 0.000 0.806 174 L CB 1.231 43.204 42.059 -0.143 0.000 1.214 174 L HN 0.569 nan 8.230 nan 0.000 0.426 175 R N 1.603 121.955 120.500 -0.247 0.000 2.435 175 R HA 0.683 5.023 4.340 -0.000 0.000 0.308 175 R C -1.040 175.147 176.300 -0.188 0.000 0.975 175 R CA -0.474 55.498 56.100 -0.215 0.000 0.867 175 R CB 1.735 31.893 30.300 -0.236 0.000 1.171 175 R HN 0.577 nan 8.270 nan 0.000 0.470 176 T N 0.930 115.332 114.554 -0.254 0.000 2.887 176 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 176 T C -0.332 174.085 174.700 -0.471 0.000 1.021 176 T CA -0.654 61.206 62.100 -0.399 0.000 1.000 176 T CB 2.124 70.572 68.868 -0.699 0.000 1.034 176 T HN 0.277 nan 8.240 nan 0.000 0.467 177 T N 2.745 117.057 114.554 -0.402 0.000 2.815 177 T HA 0.467 4.817 4.350 -0.000 0.000 0.289 177 T C -1.097 173.450 174.700 -0.255 0.000 1.000 177 T CA -0.471 61.456 62.100 -0.287 0.000 0.958 177 T CB 0.189 68.988 68.868 -0.115 0.000 0.944 177 T HN 0.433 nan 8.240 nan 0.000 0.442 178 Y N 2.302 122.602 120.300 -0.000 0.000 2.320 178 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 178 Y C 1.023 177.004 175.900 0.136 0.000 1.055 178 Y CA -1.032 57.146 58.100 0.131 0.000 1.143 178 Y CB 1.156 39.648 38.460 0.054 0.000 1.193 178 Y HN 0.297 nan 8.280 nan 0.000 0.477 179 R N 2.051 122.799 120.500 0.413 0.000 2.371 179 R HA 0.308 4.648 4.340 -0.000 0.000 0.312 179 R C -0.470 176.015 176.300 0.308 0.000 0.980 179 R CA -0.569 55.719 56.100 0.313 0.000 0.867 179 R CB 1.727 32.147 30.300 0.199 0.000 1.163 179 R HN 0.625 nan 8.270 nan 0.000 0.492 180 S N 1.372 117.196 115.700 0.207 0.000 2.579 180 S HA 0.051 4.521 4.470 -0.000 0.000 0.275 180 S C 0.844 175.451 174.600 0.012 0.000 1.345 180 S CA -0.075 58.087 58.200 -0.063 0.000 1.031 180 S CB 0.690 63.572 63.200 -0.530 0.000 0.892 180 S HN 0.584 nan 8.310 nan 0.000 0.529 181 K N 1.344 121.742 120.400 -0.002 0.000 2.404 181 K HA 0.179 4.498 4.320 -0.000 0.000 0.194 181 K C 0.246 176.830 176.600 -0.027 0.000 1.023 181 K CA 0.185 56.474 56.287 0.005 0.000 1.094 181 K CB 0.240 32.750 32.500 0.017 0.000 0.841 181 K HN 0.434 nan 8.250 nan 0.000 0.523 182 K N 0.686 121.042 120.400 -0.074 0.000 2.095 182 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 182 K C -0.418 176.146 176.600 -0.059 0.000 0.977 182 K CA -0.569 55.674 56.287 -0.074 0.000 0.900 182 K CB 1.504 33.933 32.500 -0.119 0.000 1.060 182 K HN -0.026 nan 8.250 nan 0.000 0.449 183 A N 1.108 123.904 122.820 -0.040 0.000 2.462 183 A HA 0.278 4.598 4.320 -0.000 0.000 0.243 183 A C 1.133 178.700 177.584 -0.029 0.000 1.076 183 A CA 0.521 52.544 52.037 -0.023 0.000 0.773 183 A CB 0.452 19.443 19.000 -0.015 0.000 1.010 183 A HN 0.901 nan 8.150 nan 0.000 0.493 184 A N 2.470 125.284 122.820 -0.009 0.000 1.917 184 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 184 A C 1.934 179.514 177.584 -0.006 0.000 1.182 184 A CA 2.400 54.438 52.037 0.003 0.000 0.633 184 A CB -0.581 18.432 19.000 0.022 0.000 0.819 184 A HN 1.060 nan 8.150 nan 0.000 0.448 185 K N 0.175 120.572 120.400 -0.005 0.000 2.360 185 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 185 K C 1.165 177.756 176.600 -0.014 0.000 1.046 185 K CA 1.536 57.820 56.287 -0.006 0.000 0.945 185 K CB -0.565 31.933 32.500 -0.003 0.000 0.750 185 K HN 0.300 nan 8.250 nan 0.000 0.464 186 A N 0.757 123.561 122.820 -0.026 0.000 2.415 186 A HA 0.377 4.697 4.320 -0.000 0.000 0.248 186 A C -0.121 177.430 177.584 -0.054 0.000 1.299 186 A CA -0.407 51.609 52.037 -0.034 0.000 0.899 186 A CB -0.204 18.775 19.000 -0.035 0.000 0.997 186 A HN 0.232 nan 8.150 nan 0.000 0.506 187 L N -1.214 119.976 121.223 -0.055 0.000 2.354 187 L HA 0.667 5.007 4.340 -0.000 0.000 0.264 187 L C 0.486 177.333 176.870 -0.038 0.000 1.008 187 L CA -0.756 54.037 54.840 -0.078 0.000 0.819 187 L CB 1.797 43.781 42.059 -0.125 0.000 1.339 187 L HN 0.354 nan 8.230 nan 0.000 0.420 191 P HA 0.333 nan 4.420 nan 0.000 0.279 191 P C -0.353 177.157 177.300 0.351 0.000 1.276 191 P CA -0.488 62.757 63.100 0.241 0.000 0.801 191 P CB 0.717 32.569 31.700 0.253 0.000 1.127 192 F N 2.437 122.486 119.950 0.164 0.000 2.629 192 F HA 0.062 4.589 4.527 -0.000 0.000 0.377 192 F C 0.951 176.831 175.800 0.134 0.000 1.101 192 F CA 1.250 59.300 58.000 0.083 0.000 1.301 192 F CB 0.181 39.170 39.000 -0.018 0.000 1.062 192 F HN 0.457 nan 8.300 nan 0.000 0.583 193 H N 3.221 121.861 119.070 -0.717 0.000 2.902 193 H HA 0.407 4.963 4.556 -0.000 0.000 0.297 193 H C -1.927 172.852 175.328 -0.915 0.000 1.406 193 H CA -1.220 54.488 56.048 -0.567 0.000 1.134 193 H CB 0.567 30.147 29.762 -0.304 0.000 1.833 193 H HN 0.478 nan 8.280 nan 0.000 0.527 194 F N -0.129 119.742 119.950 -0.131 0.000 2.598 194 F HA 0.612 5.139 4.527 -0.000 0.000 0.327 194 F C 0.345 176.057 175.800 -0.146 0.000 1.057 194 F CA -0.946 56.947 58.000 -0.179 0.000 0.957 194 F CB 2.323 41.291 39.000 -0.054 0.000 1.278 194 F HN 0.528 nan 8.300 nan 0.000 0.484 195 S N 0.694 116.427 115.700 0.055 0.000 2.677 195 S HA 0.381 4.851 4.470 -0.000 0.000 0.283 195 S C -1.732 172.868 174.600 0.000 0.000 1.159 195 S CA -0.805 57.371 58.200 -0.039 0.000 1.001 195 S CB 0.565 63.694 63.200 -0.117 0.000 1.032 195 S HN 0.512 nan 8.310 nan 0.000 0.487 196 D N 3.037 123.435 120.400 -0.003 0.000 2.210 196 D HA 0.295 4.935 4.640 -0.000 0.000 0.249 196 D C -0.355 175.978 176.300 0.055 0.000 1.062 196 D CA 0.129 54.138 54.000 0.014 0.000 0.891 196 D CB 0.893 41.689 40.800 -0.007 0.000 1.186 196 D HN 0.684 nan 8.370 nan 0.000 0.432 197 H N 1.185 120.224 119.070 -0.051 0.000 2.771 197 H HA 0.397 4.953 4.556 -0.000 0.000 0.361 197 H C -1.237 174.077 175.328 -0.023 0.000 1.108 197 H CA -0.803 55.212 56.048 -0.055 0.000 1.201 197 H CB 1.679 31.384 29.762 -0.095 0.000 1.681 197 H HN 0.350 nan 8.280 nan 0.000 0.534 198 R N 6.313 126.535 120.500 -0.463 0.000 2.443 198 R HA 0.305 4.645 4.340 -0.000 0.000 0.287 198 R C -3.013 173.042 176.300 -0.408 0.000 1.425 198 R CA -1.626 54.251 56.100 -0.372 0.000 1.300 198 R CB 1.056 31.283 30.300 -0.121 0.000 1.129 198 R HN 0.376 nan 8.270 nan 0.000 0.577 199 P HA 0.214 nan 4.420 nan 0.000 0.285 199 P C -1.236 176.099 177.300 0.059 0.000 1.259 199 P CA -0.167 62.846 63.100 -0.144 0.000 0.794 199 P CB 1.597 33.270 31.700 -0.046 0.000 0.940 200 E N 2.169 122.450 120.200 0.135 0.000 2.343 200 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 200 E C -0.720 175.985 176.600 0.175 0.000 0.910 200 E CA -0.752 55.733 56.400 0.142 0.000 0.757 200 E CB 2.169 31.918 29.700 0.082 0.000 1.218 200 E HN 0.400 nan 8.360 nan 0.000 0.435 201 I N 2.991 123.663 120.570 0.169 0.000 2.312 201 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 201 I C 1.172 177.340 176.117 0.085 0.000 1.008 201 I CA -0.370 61.037 61.300 0.179 0.000 1.226 201 I CB 1.262 39.404 38.000 0.237 0.000 1.371 201 I HN 0.453 nan 8.210 nan 0.000 0.468 202 V N 2.380 122.309 119.914 0.025 0.000 3.590 202 V HA 0.312 4.432 4.120 -0.000 0.000 0.265 202 V C 0.500 176.570 176.094 -0.040 0.000 1.239 202 V CA 0.457 62.720 62.300 -0.061 0.000 1.117 202 V CB -0.312 31.370 31.823 -0.234 0.000 0.818 202 V HN 0.765 nan 8.190 nan 0.000 0.451 203 K N 0.077 120.471 120.400 -0.009 0.000 2.557 203 K HA 0.657 4.977 4.320 -0.000 0.000 0.257 203 K C -2.159 174.384 176.600 -0.096 0.000 0.933 203 K CA -0.508 55.752 56.287 -0.046 0.000 0.820 203 K CB 2.981 35.452 32.500 -0.048 0.000 1.330 203 K HN 0.002 nan 8.250 nan 0.000 0.432 204 V N 2.862 122.672 119.914 -0.172 0.000 2.531 204 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 204 V C -0.657 175.241 176.094 -0.327 0.000 1.034 204 V CA -0.507 61.566 62.300 -0.380 0.000 0.865 204 V CB 1.455 33.077 31.823 -0.335 0.000 0.995 204 V HN 0.968 nan 8.190 nan 0.000 0.424 205 S N 1.984 117.445 115.700 -0.399 0.000 2.705 205 S HA 0.713 5.183 4.470 -0.000 0.000 0.280 205 S C -0.379 174.062 174.600 -0.264 0.000 1.174 205 S CA -0.739 57.305 58.200 -0.260 0.000 0.823 205 S CB 1.875 64.972 63.200 -0.173 0.000 1.162 205 S HN 0.774 nan 8.310 nan 0.000 0.487 206 E N 0.938 121.036 120.200 -0.170 0.000 2.340 206 E HA -0.203 4.147 4.350 -0.000 0.000 0.240 206 E C -0.380 176.139 176.600 -0.136 0.000 1.154 206 E CA 0.583 56.904 56.400 -0.132 0.000 0.717 206 E CB -1.585 28.045 29.700 -0.118 0.000 1.250 206 E HN 0.804 nan 8.360 nan 0.000 0.386 207 N N -0.887 117.732 118.700 -0.135 0.000 2.758 207 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 207 N C 0.399 175.825 175.510 -0.140 0.000 1.076 207 N CA 2.401 55.383 53.050 -0.114 0.000 0.696 207 N CB -1.404 37.039 38.487 -0.073 0.000 0.979 207 N HN 1.002 nan 8.380 nan 0.000 0.550 208 G N -1.457 107.198 108.800 -0.241 0.000 2.198 208 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 208 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 208 G C 0.681 175.434 174.900 -0.245 0.000 1.042 208 G CA 1.284 46.202 45.100 -0.302 0.000 0.791 208 G HN 1.398 nan 8.290 nan 0.000 0.502 209 T N -3.669 110.706 114.554 -0.299 0.000 3.043 209 T HA 0.592 4.942 4.350 -0.000 0.000 0.272 209 T C 0.231 174.863 174.700 -0.114 0.000 0.990 209 T CA 0.494 62.550 62.100 -0.072 0.000 0.897 209 T CB 0.691 69.546 68.868 -0.022 0.000 1.111 209 T HN 1.041 nan 8.240 nan 0.000 0.529 210 L N 1.624 122.579 121.223 -0.446 0.000 2.406 210 L HA 0.762 5.102 4.340 -0.000 0.000 0.272 210 L C -2.138 174.372 176.870 -0.600 0.000 0.980 210 L CA -1.341 53.318 54.840 -0.302 0.000 0.831 210 L CB 1.343 43.289 42.059 -0.189 0.000 1.253 210 L HN 0.128 nan 8.230 nan 0.000 0.406 211 F N 2.717 122.512 119.950 -0.259 0.000 2.529 211 F HA 0.461 4.988 4.527 -0.000 0.000 0.320 211 F C 0.192 175.934 175.800 -0.097 0.000 1.118 211 F CA -0.705 57.141 58.000 -0.256 0.000 0.915 211 F CB 1.793 40.461 39.000 -0.554 0.000 1.161 211 F HN 0.440 nan 8.300 nan 0.000 0.445 212 E N 3.259 123.530 120.200 0.119 0.000 2.089 212 E HA 0.206 4.556 4.350 -0.000 0.000 0.284 212 E C -1.024 175.736 176.600 0.266 0.000 1.023 212 E CA -0.375 56.128 56.400 0.172 0.000 0.819 212 E CB 0.902 30.684 29.700 0.136 0.000 1.076 212 E HN 0.709 nan 8.360 nan 0.000 0.396 213 Q N 3.000 122.989 119.800 0.316 0.000 2.312 213 Q HA 0.310 4.650 4.340 -0.000 0.000 0.263 213 Q C -1.433 174.823 176.000 0.427 0.000 0.995 213 Q CA -0.794 55.220 55.803 0.352 0.000 0.853 213 Q CB 1.123 30.034 28.738 0.288 0.000 1.300 213 Q HN 0.567 nan 8.270 nan 0.000 0.448 214 H N 0.814 119.956 119.070 0.121 0.000 2.865 214 H HA 0.508 5.064 4.556 -0.000 0.000 0.372 214 H C -1.231 174.159 175.328 0.104 0.000 1.173 214 H CA -0.701 55.407 56.048 0.100 0.000 1.147 214 H CB 1.849 31.655 29.762 0.073 0.000 1.805 214 H HN 0.638 nan 8.280 nan 0.000 0.553 215 E N -0.480 119.830 120.200 0.183 0.000 2.375 215 E HA 0.724 5.074 4.350 -0.000 0.000 0.280 215 E C -1.484 175.187 176.600 0.118 0.000 0.972 215 E CA -0.981 55.511 56.400 0.153 0.000 0.782 215 E CB 1.799 31.636 29.700 0.230 0.000 1.229 215 E HN 0.343 nan 8.360 nan 0.000 0.439 216 S N 0.644 116.401 115.700 0.095 0.000 2.541 216 S HA 0.888 5.358 4.470 -0.000 0.000 0.280 216 S C -1.371 173.279 174.600 0.084 0.000 1.112 216 S CA -0.614 57.630 58.200 0.074 0.000 0.925 216 S CB 1.498 64.727 63.200 0.048 0.000 1.067 216 S HN 0.854 nan 8.310 nan 0.000 0.479 217 S N 0.708 116.447 115.700 0.064 0.000 2.537 217 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 217 S C -1.467 173.130 174.600 -0.005 0.000 1.142 217 S CA -0.764 57.462 58.200 0.045 0.000 0.870 217 S CB 1.357 64.585 63.200 0.046 0.000 1.112 217 S HN 0.487 nan 8.310 nan 0.000 0.466 218 V N 0.907 120.797 119.914 -0.040 0.000 2.733 218 V HA 0.830 4.950 4.120 -0.000 0.000 0.306 218 V C 0.004 175.998 176.094 -0.168 0.000 1.084 218 V CA -0.589 61.661 62.300 -0.085 0.000 0.905 218 V CB 1.590 33.386 31.823 -0.046 0.000 1.010 218 V HN 1.342 nan 8.190 nan 0.000 0.424 219 A N 5.510 128.117 122.820 -0.355 0.000 2.301 219 A HA 1.001 5.321 4.320 -0.000 0.000 0.312 219 A C 0.017 177.383 177.584 -0.363 0.000 1.182 219 A CA -0.428 51.294 52.037 -0.525 0.000 0.826 219 A CB 0.795 18.881 19.000 -1.524 0.000 1.134 219 A HN 1.084 nan 8.150 nan 0.000 0.501 220 R N 0.523 120.910 120.500 -0.190 0.000 2.756 220 R HA 0.599 4.939 4.340 -0.000 0.000 0.273 220 R C -1.672 174.635 176.300 0.011 0.000 1.030 220 R CA -0.857 55.157 56.100 -0.145 0.000 0.887 220 R CB 0.467 30.754 30.300 -0.022 0.000 1.274 220 R HN 0.450 nan 8.270 nan 0.000 0.461 221 Y N -0.433 120.000 120.300 0.222 0.000 2.565 221 Y HA 0.483 5.033 4.550 -0.000 0.000 0.325 221 Y C 0.337 176.411 175.900 0.290 0.000 1.221 221 Y CA -1.390 56.914 58.100 0.339 0.000 1.316 221 Y CB 0.991 39.583 38.460 0.221 0.000 1.404 221 Y HN 0.619 nan 8.280 nan 0.000 0.527 222 C N 2.872 122.471 119.300 0.499 0.000 2.540 222 C HA 0.136 4.596 4.460 -0.000 0.000 0.377 222 C C 1.136 176.210 174.990 0.140 0.000 1.274 222 C CA -0.290 58.827 59.018 0.164 0.000 1.718 222 C CB -1.710 26.118 27.740 0.147 0.000 2.391 222 C HN 0.914 nan 8.230 nan 0.000 0.565 223 Q N 3.052 122.899 119.800 0.077 0.000 2.356 223 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 223 Q C 1.304 177.323 176.000 0.032 0.000 0.901 223 Q CA 1.127 56.972 55.803 0.070 0.000 0.938 223 Q CB -0.211 28.566 28.738 0.065 0.000 1.081 223 Q HN 0.826 nan 8.270 nan 0.000 0.517 224 T N -2.445 112.112 114.554 0.006 0.000 3.051 224 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 224 T C 0.757 175.458 174.700 0.001 0.000 1.085 224 T CA -0.122 61.975 62.100 -0.004 0.000 1.109 224 T CB -0.035 68.818 68.868 -0.025 0.000 0.921 224 T HN 0.248 nan 8.240 nan 0.000 0.488 225 C N 3.573 122.878 119.300 0.008 0.000 2.291 225 C HA 0.607 5.067 4.460 -0.000 0.000 0.322 225 C C -2.238 172.767 174.990 0.024 0.000 1.205 225 C CA -1.810 57.215 59.018 0.012 0.000 1.495 225 C CB 0.179 27.924 27.740 0.009 0.000 2.127 225 C HN 0.434 nan 8.230 nan 0.000 0.452 226 P HA 0.163 nan 4.420 nan 0.000 0.269 226 P C -0.137 177.170 177.300 0.011 0.000 1.209 226 P CA 0.281 63.389 63.100 0.013 0.000 0.776 226 P CB 0.584 32.286 31.700 0.005 0.000 0.876 227 S N 1.295 116.998 115.700 0.005 0.000 2.525 227 S HA 0.224 4.694 4.470 -0.000 0.000 0.278 227 S C 0.983 175.560 174.600 -0.038 0.000 1.234 227 S CA -0.501 57.697 58.200 -0.005 0.000 1.058 227 S CB 0.674 63.872 63.200 -0.002 0.000 0.983 227 S HN 0.267 nan 8.310 nan 0.000 0.495 228 K N 3.454 123.831 120.400 -0.038 0.000 2.365 228 K HA 0.338 4.658 4.320 -0.000 0.000 0.197 228 K C 1.034 177.578 176.600 -0.093 0.000 1.042 228 K CA 0.930 57.188 56.287 -0.049 0.000 0.987 228 K CB -0.064 32.419 32.500 -0.029 0.000 0.779 228 K HN 0.712 nan 8.250 nan 0.000 0.484 229 L N -1.127 120.002 121.223 -0.155 0.000 2.667 229 L HA 0.294 4.634 4.340 -0.000 0.000 0.232 229 L C 0.746 177.317 176.870 -0.499 0.000 1.138 229 L CA 0.227 54.882 54.840 -0.307 0.000 0.921 229 L CB 0.364 42.220 42.059 -0.339 0.000 1.180 229 L HN 0.356 nan 8.230 nan 0.000 0.487 230 G N -0.211 108.405 108.800 -0.307 0.000 2.143 230 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 230 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 230 G C 0.151 174.919 174.900 -0.220 0.000 0.991 230 G CA -0.109 44.850 45.100 -0.235 0.000 0.689 230 G HN 0.393 nan 8.290 nan 0.000 0.522 231 H N 0.107 119.150 119.070 -0.044 0.000 2.495 231 H HA 0.368 4.924 4.556 -0.000 0.000 0.350 231 H C 1.065 176.336 175.328 -0.096 0.000 1.202 231 H CA -0.281 55.727 56.048 -0.067 0.000 1.322 231 H CB 0.533 30.264 29.762 -0.051 0.000 1.544 231 H HN 0.434 nan 8.280 nan 0.000 0.565 232 N N 0.000 118.672 118.700 -0.046 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.902 53.050 -0.246 0.000 0.885 232 N CB 0.000 37.948 38.487 -0.899 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667