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 1n2m_1_E DATA FIRST_RESID 4 DATA SEQUENCE EINPLHAYFK LPNTVSLVAG SSEGETPLNA FDGALLNAGI GNVNLIRISA DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.589 176.600 -0.019 0.000 1.382 4 E CA 0.000 56.443 56.400 0.071 0.000 0.976 4 E CB 0.000 29.733 29.700 0.055 0.000 0.812 5 I N 2.214 122.771 120.570 -0.021 0.000 2.753 5 I HA 0.305 4.475 4.170 0.001 0.000 0.291 5 I C -1.991 174.085 176.117 -0.070 0.000 1.425 5 I CA -0.605 60.608 61.300 -0.145 0.000 1.039 5 I CB 1.866 39.597 38.000 -0.447 0.000 1.349 5 I HN 0.432 nan 8.210 nan 0.000 0.430 6 N N 9.162 127.817 118.700 -0.075 0.000 2.527 6 N HA 0.403 5.144 4.740 0.001 0.000 0.236 6 N C -1.937 173.523 175.510 -0.084 0.000 0.999 6 N CA -2.428 50.578 53.050 -0.073 0.000 0.935 6 N CB 1.454 39.857 38.487 -0.141 0.000 1.132 6 N HN 0.384 nan 8.380 nan 0.000 0.511 7 P HA -0.076 nan 4.420 nan 0.000 0.228 7 P C 1.031 178.345 177.300 0.023 0.000 1.151 7 P CA 0.754 63.870 63.100 0.027 0.000 0.770 7 P CB 0.527 32.319 31.700 0.153 0.000 0.786 8 L N -1.729 119.482 121.223 -0.021 0.000 2.307 8 L HA 0.021 4.362 4.340 0.001 0.000 0.211 8 L C 2.448 179.402 176.870 0.140 0.000 1.099 8 L CA 0.926 55.772 54.840 0.010 0.000 0.816 8 L CB -0.843 41.167 42.059 -0.082 0.000 0.952 8 L HN 0.098 nan 8.230 nan 0.000 0.455 9 H N -0.454 118.653 119.070 0.061 0.000 2.557 9 H HA 0.255 4.812 4.556 0.001 0.000 0.281 9 H C 1.360 176.742 175.328 0.089 0.000 0.990 9 H CA 0.274 56.382 56.048 0.099 0.000 1.278 9 H CB 0.553 30.362 29.762 0.078 0.000 1.451 9 H HN 0.233 nan 8.280 nan 0.000 0.516 10 A N 1.682 124.490 122.820 -0.019 0.000 3.118 10 A HA 0.051 4.372 4.320 0.001 0.000 0.256 10 A C 0.937 178.165 177.584 -0.593 0.000 1.667 10 A CA -0.496 51.193 52.037 -0.581 0.000 1.338 10 A CB -1.442 17.168 19.000 -0.649 0.000 1.127 10 A HN 0.610 nan 8.150 nan 0.000 0.634 11 Y N -0.766 119.396 120.300 -0.230 0.000 2.256 11 Y HA -0.240 4.310 4.550 0.001 0.000 0.288 11 Y C 1.430 177.296 175.900 -0.057 0.000 1.155 11 Y CA 1.579 59.641 58.100 -0.063 0.000 1.203 11 Y CB -1.052 37.454 38.460 0.077 0.000 0.980 11 Y HN 0.508 nan 8.280 nan 0.000 0.530 12 F N 0.965 120.422 119.950 -0.822 0.000 2.407 12 F HA 0.179 4.706 4.527 0.001 0.000 0.299 12 F C 1.077 176.754 175.800 -0.206 0.000 1.097 12 F CA 0.178 57.842 58.000 -0.560 0.000 1.422 12 F CB -0.407 38.187 39.000 -0.677 0.000 1.067 12 F HN -0.085 nan 8.300 nan 0.000 0.539 13 K N 1.820 121.856 120.400 -0.608 0.000 2.296 13 K HA 0.351 4.672 4.320 0.001 0.000 0.257 13 K C -1.138 175.445 176.600 -0.027 0.000 1.088 13 K CA -0.597 55.532 56.287 -0.263 0.000 0.980 13 K CB 0.212 32.455 32.500 -0.428 0.000 1.430 13 K HN 0.075 nan 8.250 nan 0.000 0.441 14 L N 5.113 126.352 121.223 0.026 0.000 2.417 14 L HA 0.308 4.649 4.340 0.001 0.000 0.268 14 L C -2.033 174.807 176.870 -0.049 0.000 1.158 14 L CA -1.744 53.110 54.840 0.022 0.000 0.819 14 L CB 0.214 42.276 42.059 0.006 0.000 1.112 14 L HN 0.511 nan 8.230 nan 0.000 0.458 15 P HA 0.064 nan 4.420 nan 0.000 0.266 15 P C -0.381 176.705 177.300 -0.356 0.000 1.195 15 P CA 0.161 62.788 63.100 -0.788 0.000 0.768 15 P CB 0.279 31.640 31.700 -0.565 0.000 0.838 16 N N -0.312 118.194 118.700 -0.324 0.000 2.170 16 N HA 0.083 4.824 4.740 0.001 0.000 0.222 16 N C -0.539 174.926 175.510 -0.074 0.000 1.218 16 N CA -0.453 52.524 53.050 -0.121 0.000 0.889 16 N CB 0.448 38.906 38.487 -0.048 0.000 1.083 16 N HN 0.387 nan 8.380 nan 0.000 0.520 17 T N -2.424 112.075 114.554 -0.091 0.000 2.903 17 T HA 0.545 4.895 4.350 0.001 0.000 0.299 17 T C -1.122 173.587 174.700 0.014 0.000 1.093 17 T CA -0.788 61.309 62.100 -0.005 0.000 1.002 17 T CB 2.446 71.349 68.868 0.058 0.000 1.127 17 T HN -0.079 nan 8.240 nan 0.000 0.488 18 V N 1.161 121.097 119.914 0.038 0.000 2.760 18 V HA 0.782 4.902 4.120 0.001 0.000 0.309 18 V C -1.228 174.896 176.094 0.051 0.000 1.077 18 V CA -0.306 62.023 62.300 0.047 0.000 0.910 18 V CB 2.264 34.110 31.823 0.038 0.000 1.008 18 V HN 1.196 nan 8.190 nan 0.000 0.424 19 S N 7.049 122.782 115.700 0.055 0.000 2.561 19 S HA 0.656 5.127 4.470 0.001 0.000 0.303 19 S C -0.833 173.787 174.600 0.034 0.000 1.110 19 S CA -0.525 57.700 58.200 0.041 0.000 1.034 19 S CB 1.491 64.714 63.200 0.038 0.000 1.010 19 S HN 0.694 nan 8.310 nan 0.000 0.482 20 L N 3.814 125.052 121.223 0.025 0.000 2.276 20 L HA 0.714 5.055 4.340 0.001 0.000 0.286 20 L C -0.151 176.729 176.870 0.016 0.000 1.061 20 L CA -0.703 54.147 54.840 0.017 0.000 0.807 20 L CB 0.964 43.030 42.059 0.012 0.000 1.177 20 L HN 0.494 nan 8.230 nan 0.000 0.429 21 V N 0.467 120.391 119.914 0.016 0.000 3.078 21 V HA 1.041 5.162 4.120 0.001 0.000 0.311 21 V C -0.663 175.450 176.094 0.032 0.000 1.138 21 V CA -0.638 61.683 62.300 0.035 0.000 1.007 21 V CB 1.867 33.727 31.823 0.063 0.000 1.045 21 V HN 0.875 nan 8.190 nan 0.000 0.432 22 A N 0.622 123.482 122.820 0.066 0.000 2.604 22 A HA 1.061 5.382 4.320 0.001 0.000 0.295 22 A C -0.250 177.407 177.584 0.122 0.000 1.067 22 A CA -0.047 52.041 52.037 0.084 0.000 0.683 22 A CB 1.543 20.565 19.000 0.036 0.000 1.281 22 A HN 2.523 nan 8.150 nan 0.000 0.407 23 G N -0.521 108.381 108.800 0.171 0.000 2.559 23 G HA2 0.836 4.796 3.960 0.001 0.000 0.291 23 G HA3 0.836 4.796 3.960 0.001 0.000 0.291 23 G C -0.775 174.190 174.900 0.108 0.000 1.424 23 G CA 0.344 45.507 45.100 0.106 0.000 0.786 23 G HN 2.142 nan 8.290 nan 0.000 0.485 24 S N -1.694 114.046 115.700 0.066 0.000 2.596 24 S HA 0.903 5.373 4.470 0.001 0.000 0.270 24 S C -0.836 173.762 174.600 -0.004 0.000 1.155 24 S CA -0.041 58.184 58.200 0.042 0.000 0.827 24 S CB 1.811 65.139 63.200 0.215 0.000 1.130 24 S HN 2.117 nan 8.310 nan 0.000 0.467 25 S N 0.078 115.674 115.700 -0.173 0.000 2.586 25 S HA 0.429 4.899 4.470 0.001 0.000 0.277 25 S C -1.964 172.531 174.600 -0.175 0.000 1.131 25 S CA -0.590 57.558 58.200 -0.087 0.000 0.848 25 S CB 1.434 64.583 63.200 -0.085 0.000 1.091 25 S HN 0.740 nan 8.310 nan 0.000 0.453 26 E N 0.777 120.983 120.200 0.010 0.000 2.349 26 E HA 0.637 4.987 4.350 0.001 0.000 0.262 26 E C 0.254 176.849 176.600 -0.009 0.000 1.088 26 E CA -0.154 56.264 56.400 0.030 0.000 0.899 26 E CB 1.501 31.261 29.700 0.101 0.000 1.044 26 E HN 0.841 nan 8.360 nan 0.000 0.420 27 G N 0.499 109.298 108.800 -0.001 0.000 2.720 27 G HA2 0.197 4.158 3.960 0.001 0.000 0.295 27 G HA3 0.197 4.158 3.960 0.001 0.000 0.295 27 G C -0.008 174.896 174.900 0.007 0.000 1.437 27 G CA -0.505 44.592 45.100 -0.004 0.000 0.886 27 G HN 0.387 nan 8.290 nan 0.000 0.509 28 E N -0.706 119.496 120.200 0.004 0.000 2.268 28 E HA 0.027 4.377 4.350 0.001 0.000 0.195 28 E C 1.268 177.872 176.600 0.008 0.000 0.995 28 E CA 1.369 57.773 56.400 0.006 0.000 0.836 28 E CB 0.201 29.902 29.700 0.002 0.000 0.763 28 E HN 0.615 nan 8.360 nan 0.000 0.491 29 T N -4.243 110.315 114.554 0.008 0.000 2.864 29 T HA 0.246 4.596 4.350 0.001 0.000 0.299 29 T C -2.545 172.165 174.700 0.017 0.000 1.166 29 T CA -2.001 60.105 62.100 0.010 0.000 1.007 29 T CB 1.949 70.820 68.868 0.005 0.000 1.219 29 T HN -0.377 nan 8.240 nan 0.000 0.506 30 P HA -0.042 nan 4.420 nan 0.000 0.215 30 P C 1.650 178.978 177.300 0.046 0.000 1.157 30 P CA 0.406 63.531 63.100 0.041 0.000 0.868 30 P CB 0.019 31.742 31.700 0.038 0.000 0.788 31 L N -0.596 120.637 121.223 0.017 0.000 2.141 31 L HA -0.071 4.270 4.340 0.001 0.000 0.209 31 L C 1.742 178.642 176.870 0.050 0.000 1.094 31 L CA 1.873 56.725 54.840 0.020 0.000 0.763 31 L CB -1.264 40.785 42.059 -0.017 0.000 0.908 31 L HN -0.081 nan 8.230 nan 0.000 0.437 32 N N -0.213 118.498 118.700 0.018 0.000 2.216 32 N HA -0.077 4.664 4.740 0.001 0.000 0.183 32 N C 1.770 177.271 175.510 -0.016 0.000 1.017 32 N CA 1.294 54.342 53.050 -0.004 0.000 0.861 32 N CB -0.109 38.372 38.487 -0.010 0.000 0.986 32 N HN 0.483 nan 8.380 nan 0.000 0.428 33 A N 0.608 123.430 122.820 0.003 0.000 1.930 33 A HA -0.096 4.224 4.320 0.001 0.000 0.217 33 A C 2.022 179.586 177.584 -0.033 0.000 1.175 33 A CA 0.685 52.708 52.037 -0.023 0.000 0.627 33 A CB -0.765 18.229 19.000 -0.009 0.000 0.815 33 A HN 0.263 nan 8.150 nan 0.000 0.443 34 F N 1.259 121.122 119.950 -0.145 0.000 2.102 34 F HA -0.161 4.367 4.527 0.001 0.000 0.298 34 F C 1.890 177.510 175.800 -0.299 0.000 1.105 34 F CA 2.066 59.929 58.000 -0.228 0.000 1.239 34 F CB -0.355 38.478 39.000 -0.279 0.000 0.991 34 F HN 0.347 nan 8.300 nan 0.000 0.474 35 D N -0.191 120.102 120.400 -0.177 0.000 2.123 35 D HA -0.140 4.501 4.640 0.001 0.000 0.196 35 D C 2.461 178.576 176.300 -0.307 0.000 0.992 35 D CA 1.716 55.556 54.000 -0.267 0.000 0.833 35 D CB -0.896 39.838 40.800 -0.110 0.000 0.954 35 D HN 0.353 nan 8.370 nan 0.000 0.455 36 G N 0.033 108.706 108.800 -0.212 0.000 2.418 36 G HA2 -0.173 3.787 3.960 0.001 0.000 0.217 36 G HA3 -0.173 3.787 3.960 0.001 0.000 0.217 36 G C 1.741 176.500 174.900 -0.235 0.000 1.158 36 G CA 1.251 46.243 45.100 -0.180 0.000 0.771 36 G HN 0.447 nan 8.290 nan 0.000 0.545 37 A N 0.385 123.019 122.820 -0.309 0.000 1.902 37 A HA 0.054 4.375 4.320 0.001 0.000 0.217 37 A C 2.357 179.658 177.584 -0.472 0.000 1.181 37 A CA 1.474 53.320 52.037 -0.320 0.000 0.623 37 A CB -0.403 18.418 19.000 -0.299 0.000 0.818 37 A HN 0.288 nan 8.150 nan 0.000 0.443 38 L N -0.441 120.308 121.223 -0.790 0.000 2.012 38 L HA -0.155 4.186 4.340 0.001 0.000 0.210 38 L C 2.544 179.163 176.870 -0.419 0.000 1.073 38 L CA 1.537 55.880 54.840 -0.828 0.000 0.748 38 L CB -0.946 40.568 42.059 -0.909 0.000 0.891 38 L HN 0.375 nan 8.230 nan 0.000 0.431 39 L N -0.709 120.321 121.223 -0.321 0.000 2.017 39 L HA -0.255 4.086 4.340 0.001 0.000 0.208 39 L C 2.434 179.218 176.870 -0.144 0.000 1.073 39 L CA 1.638 56.358 54.840 -0.199 0.000 0.745 39 L CB -0.671 41.291 42.059 -0.160 0.000 0.894 39 L HN 0.483 nan 8.230 nan 0.000 0.432 40 N N 0.427 119.047 118.700 -0.133 0.000 2.223 40 N HA -0.180 4.560 4.740 0.001 0.000 0.185 40 N C 1.709 177.189 175.510 -0.050 0.000 1.016 40 N CA 1.309 54.316 53.050 -0.072 0.000 0.863 40 N CB 0.147 38.606 38.487 -0.046 0.000 0.983 40 N HN 0.331 nan 8.380 nan 0.000 0.429 41 A N 0.017 122.797 122.820 -0.066 0.000 2.168 41 A HA 0.208 4.528 4.320 0.001 0.000 0.215 41 A C 1.517 179.085 177.584 -0.026 0.000 1.152 41 A CA 1.184 53.221 52.037 0.000 0.000 0.716 41 A CB -0.574 18.482 19.000 0.094 0.000 0.794 41 A HN 0.502 nan 8.150 nan 0.000 0.465 42 G N -1.413 107.343 108.800 -0.074 0.000 2.136 42 G HA2 -0.229 3.731 3.960 0.001 0.000 0.242 42 G HA3 -0.229 3.731 3.960 0.001 0.000 0.242 42 G C 0.379 175.220 174.900 -0.098 0.000 0.989 42 G CA 0.329 45.385 45.100 -0.075 0.000 0.682 42 G HN 0.903 nan 8.290 nan 0.000 0.522 43 I N 1.099 121.589 120.570 -0.133 0.000 3.326 43 I HA 0.479 4.650 4.170 0.001 0.000 0.336 43 I C 1.063 177.042 176.117 -0.229 0.000 1.543 43 I CA 0.028 61.233 61.300 -0.159 0.000 1.013 43 I CB -0.269 37.670 38.000 -0.102 0.000 1.468 43 I HN 0.204 nan 8.210 nan 0.000 0.515 44 G N 0.162 108.833 108.800 -0.215 0.000 2.528 44 G HA2 0.183 4.144 3.960 0.001 0.000 0.289 44 G HA3 0.183 4.144 3.960 0.001 0.000 0.289 44 G C 0.278 175.075 174.900 -0.171 0.000 1.192 44 G CA -0.159 44.806 45.100 -0.226 0.000 0.921 44 G HN 0.507 nan 8.290 nan 0.000 0.512 45 N N -2.421 116.187 118.700 -0.153 0.000 2.782 45 N HA -0.190 4.551 4.740 0.001 0.000 0.251 45 N C 0.064 175.510 175.510 -0.107 0.000 1.101 45 N CA 1.314 54.296 53.050 -0.113 0.000 0.764 45 N CB -1.890 36.540 38.487 -0.095 0.000 1.122 45 N HN 1.133 nan 8.380 nan 0.000 0.561 46 V N -3.746 116.094 119.914 -0.124 0.000 3.102 46 V HA 0.618 4.739 4.120 0.001 0.000 0.312 46 V C -0.082 175.963 176.094 -0.081 0.000 1.135 46 V CA -1.150 61.085 62.300 -0.108 0.000 1.022 46 V CB 2.464 34.196 31.823 -0.152 0.000 1.056 46 V HN 0.011 nan 8.190 nan 0.000 0.436 47 N N 2.616 121.291 118.700 -0.041 0.000 2.469 47 N HA 0.431 5.172 4.740 0.001 0.000 0.239 47 N C -0.724 174.802 175.510 0.027 0.000 1.053 47 N CA -0.111 52.937 53.050 -0.003 0.000 0.937 47 N CB 1.272 39.769 38.487 0.017 0.000 1.163 47 N HN 0.644 nan 8.380 nan 0.000 0.509 48 L N 3.633 124.878 121.223 0.036 0.000 2.361 48 L HA 0.366 4.707 4.340 0.001 0.000 0.278 48 L C 0.469 177.451 176.870 0.186 0.000 1.113 48 L CA -0.162 54.743 54.840 0.109 0.000 0.849 48 L CB 0.538 42.643 42.059 0.076 0.000 1.155 48 L HN 0.284 nan 8.230 nan 0.000 0.452 49 I N 4.340 125.026 120.570 0.194 0.000 2.328 49 I HA 0.287 4.457 4.170 0.001 0.000 0.287 49 I C 0.442 176.683 176.117 0.207 0.000 1.012 49 I CA -0.511 60.893 61.300 0.172 0.000 1.195 49 I CB 1.171 39.247 38.000 0.127 0.000 1.350 49 I HN 0.578 nan 8.210 nan 0.000 0.464 50 R N 7.105 127.730 120.500 0.208 0.000 2.449 50 R HA 0.322 4.663 4.340 0.001 0.000 0.296 50 R C -0.290 176.040 176.300 0.049 0.000 1.047 50 R CA 0.030 56.194 56.100 0.107 0.000 1.018 50 R CB 0.427 30.698 30.300 -0.048 0.000 0.962 50 R HN 0.666 nan 8.270 nan 0.000 0.428 51 I N 0.758 121.352 120.570 0.040 0.000 2.947 51 I HA 0.374 4.545 4.170 0.001 0.000 0.314 51 I C 1.059 177.174 176.117 -0.002 0.000 1.028 51 I CA -0.820 60.500 61.300 0.033 0.000 1.077 51 I CB 2.155 40.189 38.000 0.057 0.000 1.274 51 I HN 0.646 nan 8.210 nan 0.000 0.485 52 S N 2.923 118.626 115.700 0.005 0.000 2.325 52 S HA 0.223 4.693 4.470 0.001 0.000 0.213 52 S C 1.098 175.697 174.600 -0.001 0.000 1.031 52 S CA 0.678 58.874 58.200 -0.007 0.000 0.984 52 S CB -0.392 62.808 63.200 -0.001 0.000 0.939 52 S HN 1.389 nan 8.310 nan 0.000 0.438 53 A N 0.026 122.856 122.820 0.016 0.000 2.716 53 A HA 0.456 4.777 4.320 0.001 0.000 0.206 53 A C -0.544 177.069 177.584 0.048 0.000 1.811 53 A CA -0.608 51.446 52.037 0.027 0.000 1.537 53 A CB -0.045 18.965 19.000 0.018 0.000 0.975 53 A HN 0.322 nan 8.150 nan 0.000 0.698 54 I N 0.670 121.272 120.570 0.054 0.000 2.466 54 I HA 0.414 4.585 4.170 0.001 0.000 0.289 54 I C -0.079 176.080 176.117 0.071 0.000 1.026 54 I CA -0.463 60.881 61.300 0.073 0.000 1.078 54 I CB 1.633 39.675 38.000 0.070 0.000 1.249 54 I HN 0.568 nan 8.210 nan 0.000 0.429 55 M N 8.210 127.863 119.600 0.090 0.000 2.108 55 M HA 0.423 4.903 4.480 0.001 0.000 0.354 55 M C -2.435 173.905 176.300 0.067 0.000 1.229 55 M CA -1.241 54.101 55.300 0.071 0.000 1.081 55 M CB 1.392 34.042 32.600 0.084 0.000 1.606 55 M HN 0.161 nan 8.290 nan 0.000 0.467 56 P HA 0.154 nan 4.420 nan 0.000 0.267 56 P C -2.600 174.717 177.300 0.027 0.000 1.200 56 P CA -0.538 62.579 63.100 0.027 0.000 0.772 56 P CB -0.270 31.428 31.700 -0.004 0.000 0.855 57 P HA -0.044 nan 4.420 nan 0.000 0.265 57 P C 0.087 177.388 177.300 0.002 0.000 1.193 57 P CA 0.782 63.885 63.100 0.005 0.000 0.765 57 P CB 0.003 31.693 31.700 -0.017 0.000 0.823 58 E N -0.799 119.403 120.200 0.003 0.000 3.799 58 E HA -0.264 4.087 4.350 0.001 0.000 0.320 58 E C 0.179 176.782 176.600 0.005 0.000 0.760 58 E CA 0.556 56.957 56.400 0.002 0.000 1.153 58 E CB -1.628 28.070 29.700 -0.003 0.000 1.589 58 E HN 0.627 nan 8.360 nan 0.000 0.448 59 A N 1.471 124.295 122.820 0.006 0.000 2.498 59 A HA 0.213 4.533 4.320 0.001 0.000 0.239 59 A C 0.284 177.874 177.584 0.011 0.000 1.068 59 A CA 0.331 52.368 52.037 0.000 0.000 0.766 59 A CB 0.431 19.428 19.000 -0.004 0.000 1.003 59 A HN 0.262 nan 8.150 nan 0.000 0.497 60 E N 1.772 121.978 120.200 0.010 0.000 2.204 60 E HA 0.457 4.808 4.350 0.001 0.000 0.276 60 E C -0.941 175.673 176.600 0.024 0.000 0.974 60 E CA -0.553 55.857 56.400 0.018 0.000 0.815 60 E CB 0.743 30.454 29.700 0.019 0.000 1.119 60 E HN 0.597 nan 8.360 nan 0.000 0.393 61 I N 5.597 126.181 120.570 0.023 0.000 2.322 61 I HA 0.128 4.298 4.170 0.001 0.000 0.292 61 I C 0.071 176.205 176.117 0.028 0.000 1.060 61 I CA -0.426 60.890 61.300 0.026 0.000 1.309 61 I CB 0.454 38.466 38.000 0.020 0.000 1.415 61 I HN 0.294 nan 8.210 nan 0.000 0.492 62 V N 4.849 124.785 119.914 0.036 0.000 3.126 62 V HA 0.695 4.816 4.120 0.001 0.000 0.314 62 V C -2.786 173.330 176.094 0.037 0.000 1.138 62 V CA -2.621 59.702 62.300 0.039 0.000 1.034 62 V CB 1.547 33.402 31.823 0.054 0.000 1.075 62 V HN 0.384 nan 8.190 nan 0.000 0.442 63 P HA 0.278 nan 4.420 nan 0.000 0.271 63 P C -0.484 176.832 177.300 0.026 0.000 1.218 63 P CA -0.321 62.793 63.100 0.024 0.000 0.780 63 P CB 0.362 32.074 31.700 0.020 0.000 0.901 64 L N 5.689 126.919 121.223 0.010 0.000 2.628 64 L HA 0.096 4.436 4.340 0.001 0.000 0.274 64 L C -2.050 174.810 176.870 -0.016 0.000 1.209 64 L CA -0.685 54.149 54.840 -0.010 0.000 0.930 64 L CB -0.960 41.079 42.059 -0.033 0.000 1.183 64 L HN 0.348 nan 8.230 nan 0.000 0.492 65 P HA 0.108 nan 4.420 nan 0.000 0.274 65 P C -1.355 175.908 177.300 -0.062 0.000 1.256 65 P CA -0.607 62.502 63.100 0.014 0.000 0.795 65 P CB 0.358 32.137 31.700 0.132 0.000 1.038 66 K N 1.644 122.033 120.400 -0.018 0.000 2.363 66 K HA 0.181 4.502 4.320 0.001 0.000 0.289 66 K C -0.755 175.796 176.600 -0.082 0.000 1.063 66 K CA -0.058 56.204 56.287 -0.042 0.000 0.967 66 K CB -0.611 31.889 32.500 -0.000 0.000 0.987 66 K HN 0.367 nan 8.250 nan 0.000 0.473 67 L N 6.762 127.878 121.223 -0.179 0.000 2.289 67 L HA 0.383 4.724 4.340 0.001 0.000 0.285 67 L C -1.924 174.861 176.870 -0.143 0.000 1.049 67 L CA -2.416 52.258 54.840 -0.277 0.000 0.804 67 L CB 1.210 42.994 42.059 -0.459 0.000 1.195 67 L HN 0.566 nan 8.230 nan 0.000 0.428 68 P HA 0.176 nan 4.420 nan 0.000 0.271 68 P C -0.348 176.920 177.300 -0.053 0.000 1.216 68 P CA -0.230 62.856 63.100 -0.023 0.000 0.776 68 P CB 0.522 32.247 31.700 0.042 0.000 0.881 69 M N 1.787 121.360 119.600 -0.044 0.000 2.251 69 M HA 0.146 4.627 4.480 0.001 0.000 0.343 69 M C 1.475 177.755 176.300 -0.034 0.000 1.245 69 M CA 1.314 56.584 55.300 -0.051 0.000 1.061 69 M CB -0.415 32.160 32.600 -0.042 0.000 1.723 69 M HN 0.819 nan 8.290 nan 0.000 0.449 70 G N 1.577 110.351 108.800 -0.042 0.000 2.176 70 G HA2 -0.207 3.754 3.960 0.001 0.000 0.253 70 G HA3 -0.207 3.754 3.960 0.001 0.000 0.253 70 G C 0.258 175.155 174.900 -0.004 0.000 0.979 70 G CA 0.020 45.107 45.100 -0.021 0.000 0.641 70 G HN 1.101 nan 8.290 nan 0.000 0.530 71 A N 0.147 122.957 122.820 -0.017 0.000 2.531 71 A HA 0.528 4.848 4.320 0.001 0.000 0.236 71 A C 0.762 178.376 177.584 0.051 0.000 1.062 71 A CA 0.401 52.455 52.037 0.029 0.000 0.760 71 A CB 0.183 19.135 19.000 -0.080 0.000 0.995 71 A HN 0.961 nan 8.150 nan 0.000 0.501 72 L N 3.347 124.659 121.223 0.148 0.000 2.312 72 L HA 0.266 4.607 4.340 0.001 0.000 0.287 72 L C -0.720 176.311 176.870 0.269 0.000 1.091 72 L CA -0.410 54.519 54.840 0.149 0.000 0.846 72 L CB 0.591 42.717 42.059 0.111 0.000 1.219 72 L HN 0.427 nan 8.230 nan 0.000 0.439 73 V N 5.135 125.157 119.914 0.180 0.000 2.328 73 V HA 0.284 4.404 4.120 0.001 0.000 0.278 73 V C -2.167 174.056 176.094 0.216 0.000 1.021 73 V CA -1.986 60.450 62.300 0.227 0.000 0.838 73 V CB 1.347 33.177 31.823 0.011 0.000 0.999 73 V HN 0.531 nan 8.190 nan 0.000 0.447 74 P HA 0.236 nan 4.420 nan 0.000 0.270 74 P C -0.373 177.035 177.300 0.180 0.000 1.242 74 P CA 0.441 63.650 63.100 0.181 0.000 0.768 74 P CB 0.289 32.076 31.700 0.146 0.000 0.820 75 T N 2.384 117.063 114.554 0.209 0.000 2.881 75 T HA 0.621 4.971 4.350 0.001 0.000 0.290 75 T C -0.498 174.359 174.700 0.263 0.000 1.000 75 T CA -0.540 61.713 62.100 0.255 0.000 0.978 75 T CB 1.713 70.789 68.868 0.346 0.000 0.997 75 T HN 0.189 nan 8.240 nan 0.000 0.443 76 A N 3.540 126.467 122.820 0.177 0.000 2.252 76 A HA 0.766 5.087 4.320 0.001 0.000 0.309 76 A C -0.809 176.857 177.584 0.137 0.000 1.285 76 A CA -0.564 51.523 52.037 0.084 0.000 0.900 76 A CB -0.229 18.802 19.000 0.051 0.000 1.157 76 A HN 0.875 nan 8.150 nan 0.000 0.536 77 Y N 0.051 120.373 120.300 0.038 0.000 2.615 77 Y HA 0.837 5.387 4.550 0.001 0.000 0.341 77 Y C -0.031 175.880 175.900 0.018 0.000 1.089 77 Y CA -1.081 56.987 58.100 -0.053 0.000 1.049 77 Y CB 1.046 39.471 38.460 -0.057 0.000 1.296 77 Y HN 0.783 nan 8.280 nan 0.000 0.470 78 G N 0.881 109.768 108.800 0.145 0.000 2.638 78 G HA2 0.582 4.543 3.960 0.001 0.000 0.302 78 G HA3 0.582 4.543 3.960 0.001 0.000 0.302 78 G C -2.274 172.797 174.900 0.285 0.000 1.365 78 G CA -0.983 44.199 45.100 0.136 0.000 0.987 78 G HN 1.086 nan 8.290 nan 0.000 0.495 79 Y N 0.144 120.578 120.300 0.224 0.000 2.588 79 Y HA 0.833 5.384 4.550 0.001 0.000 0.343 79 Y C -1.400 174.590 175.900 0.149 0.000 1.065 79 Y CA -1.749 56.531 58.100 0.298 0.000 1.038 79 Y CB 2.114 40.968 38.460 0.657 0.000 1.297 79 Y HN 0.634 nan 8.280 nan 0.000 0.467 80 I N 3.529 124.174 120.570 0.125 0.000 2.607 80 I HA 0.583 4.754 4.170 0.001 0.000 0.290 80 I C -1.932 174.260 176.117 0.126 0.000 1.129 80 I CA -0.939 60.348 61.300 -0.023 0.000 1.042 80 I CB 1.580 39.538 38.000 -0.071 0.000 1.242 80 I HN 0.761 nan 8.210 nan 0.000 0.421 81 I N 6.091 126.724 120.570 0.105 0.000 2.474 81 I HA 0.474 4.644 4.170 0.001 0.000 0.294 81 I C -0.429 175.722 176.117 0.058 0.000 1.005 81 I CA -0.468 60.902 61.300 0.117 0.000 1.113 81 I CB 2.058 40.158 38.000 0.168 0.000 1.289 81 I HN 0.498 nan 8.210 nan 0.000 0.436 82 S N 3.391 119.123 115.700 0.053 0.000 2.548 82 S HA 0.328 4.799 4.470 0.001 0.000 0.276 82 S C -0.585 174.045 174.600 0.050 0.000 1.129 82 S CA -0.719 57.508 58.200 0.046 0.000 0.931 82 S CB 1.240 64.471 63.200 0.051 0.000 1.068 82 S HN 0.738 nan 8.310 nan 0.000 0.480 83 D N 3.049 123.473 120.400 0.040 0.000 2.501 83 D HA 0.150 4.791 4.640 0.001 0.000 0.226 83 D C -0.244 176.077 176.300 0.035 0.000 1.198 83 D CA -0.102 53.921 54.000 0.038 0.000 0.830 83 D CB 0.111 40.928 40.800 0.029 0.000 1.014 83 D HN 0.223 nan 8.370 nan 0.000 0.496 84 V N 1.784 121.721 119.914 0.038 0.000 2.318 84 V HA 0.307 4.427 4.120 0.001 0.000 0.271 84 V C -2.202 173.914 176.094 0.038 0.000 1.030 84 V CA -1.682 60.638 62.300 0.032 0.000 0.844 84 V CB 1.246 33.085 31.823 0.027 0.000 1.015 84 V HN -0.050 nan 8.190 nan 0.000 0.460 85 P HA 0.173 nan 4.420 nan 0.000 0.264 85 P C 1.133 178.447 177.300 0.023 0.000 1.183 85 P CA 1.468 64.586 63.100 0.030 0.000 0.763 85 P CB 0.669 32.383 31.700 0.022 0.000 0.807 86 G N 1.732 110.543 108.800 0.019 0.000 2.304 86 G HA2 -0.315 3.646 3.960 0.001 0.000 0.252 86 G HA3 -0.315 3.646 3.960 0.001 0.000 0.252 86 G C 0.319 175.228 174.900 0.015 0.000 1.014 86 G CA 0.156 45.262 45.100 0.010 0.000 0.619 86 G HN 0.638 nan 8.290 nan 0.000 0.525 87 E N 1.492 121.709 120.200 0.029 0.000 2.376 87 E HA 0.427 4.777 4.350 0.001 0.000 0.266 87 E C -0.179 176.449 176.600 0.045 0.000 1.009 87 E CA 0.256 56.677 56.400 0.034 0.000 0.902 87 E CB 0.273 29.996 29.700 0.038 0.000 0.972 87 E HN 0.151 nan 8.360 nan 0.000 0.439 88 T N 6.138 120.715 114.554 0.038 0.000 2.744 88 T HA 0.375 4.726 4.350 0.001 0.000 0.291 88 T C 0.016 174.750 174.700 0.058 0.000 0.957 88 T CA -0.478 61.648 62.100 0.045 0.000 1.002 88 T CB -0.000 68.885 68.868 0.029 0.000 0.919 88 T HN 0.425 nan 8.240 nan 0.000 0.468 89 I N -0.002 120.620 120.570 0.087 0.000 2.603 89 I HA 0.868 5.038 4.170 0.001 0.000 0.300 89 I C -0.387 175.778 176.117 0.080 0.000 1.017 89 I CA -0.728 60.614 61.300 0.071 0.000 1.098 89 I CB 2.274 40.318 38.000 0.073 0.000 1.279 89 I HN 0.364 nan 8.210 nan 0.000 0.437 90 S N 2.871 118.597 115.700 0.043 0.000 2.569 90 S HA 0.916 5.386 4.470 0.001 0.000 0.280 90 S C -0.792 173.814 174.600 0.009 0.000 1.111 90 S CA -0.688 57.543 58.200 0.052 0.000 0.887 90 S CB 2.029 65.272 63.200 0.072 0.000 1.095 90 S HN 0.995 nan 8.310 nan 0.000 0.476 91 A N 1.006 123.847 122.820 0.034 0.000 2.422 91 A HA 0.950 5.271 4.320 0.001 0.000 0.302 91 A C -0.873 176.732 177.584 0.034 0.000 1.041 91 A CA -0.618 51.422 52.037 0.007 0.000 0.708 91 A CB 1.431 20.445 19.000 0.024 0.000 1.257 91 A HN 1.203 nan 8.150 nan 0.000 0.414 92 A N 1.681 124.533 122.820 0.053 0.000 2.556 92 A HA 0.842 5.162 4.320 0.001 0.000 0.294 92 A C -1.301 176.308 177.584 0.043 0.000 1.091 92 A CA -0.413 51.662 52.037 0.063 0.000 0.704 92 A CB 1.161 20.232 19.000 0.119 0.000 1.300 92 A HN 0.752 nan 8.150 nan 0.000 0.406 93 I N 1.508 122.090 120.570 0.020 0.000 2.582 93 I HA 0.540 4.710 4.170 0.001 0.000 0.292 93 I C -0.105 176.022 176.117 0.018 0.000 1.066 93 I CA -0.161 61.147 61.300 0.012 0.000 1.053 93 I CB 2.101 40.091 38.000 -0.016 0.000 1.241 93 I HN 0.863 nan 8.210 nan 0.000 0.421 94 S N 5.027 120.740 115.700 0.022 0.000 2.536 94 S HA 0.822 5.293 4.470 0.001 0.000 0.287 94 S C -1.033 173.581 174.600 0.024 0.000 1.101 94 S CA -0.660 57.549 58.200 0.015 0.000 0.950 94 S CB 2.335 65.539 63.200 0.007 0.000 1.056 94 S HN 0.229 nan 8.310 nan 0.000 0.481 95 V N 1.903 121.827 119.914 0.017 0.000 2.380 95 V HA 0.727 4.848 4.120 0.001 0.000 0.286 95 V C 0.270 176.368 176.094 0.007 0.000 1.015 95 V CA -0.660 61.660 62.300 0.034 0.000 0.834 95 V CB 0.962 32.807 31.823 0.036 0.000 1.009 95 V HN 1.197 nan 8.190 nan 0.000 0.428 96 A N 6.635 129.467 122.820 0.019 0.000 2.309 96 A HA 0.783 5.104 4.320 0.001 0.000 0.290 96 A C -0.332 177.206 177.584 -0.077 0.000 1.206 96 A CA -0.202 51.752 52.037 -0.139 0.000 0.850 96 A CB 0.091 18.957 19.000 -0.224 0.000 1.118 96 A HN 0.793 nan 8.150 nan 0.000 0.523 97 I N 5.217 125.687 120.570 -0.166 0.000 2.359 97 I HA 0.336 4.507 4.170 0.001 0.000 0.294 97 I C -1.971 174.132 176.117 -0.023 0.000 0.987 97 I CA -2.200 59.094 61.300 -0.011 0.000 1.225 97 I CB 2.258 40.250 38.000 -0.014 0.000 1.366 97 I HN 0.502 nan 8.210 nan 0.000 0.466 98 P HA 0.214 nan 4.420 nan 0.000 0.281 98 P C -0.379 176.998 177.300 0.128 0.000 1.249 98 P CA -0.546 62.769 63.100 0.358 0.000 0.810 98 P CB 1.621 33.526 31.700 0.341 0.000 1.008 99 K N -0.042 120.428 120.400 0.116 0.000 2.116 99 K HA -0.044 4.277 4.320 0.001 0.000 0.203 99 K C 0.704 177.308 176.600 0.008 0.000 1.052 99 K CA 0.893 57.208 56.287 0.045 0.000 0.952 99 K CB -0.114 32.414 32.500 0.047 0.000 0.729 99 K HN 0.496 nan 8.250 nan 0.000 0.446 100 D N 1.565 121.952 120.400 -0.022 0.000 2.374 100 D HA -0.005 4.636 4.640 0.001 0.000 0.240 100 D C 0.441 176.681 176.300 -0.101 0.000 1.229 100 D CA 0.131 54.078 54.000 -0.090 0.000 0.895 100 D CB 0.759 41.450 40.800 -0.181 0.000 1.046 100 D HN -0.162 nan 8.370 nan 0.000 0.498 101 K N 1.557 121.920 120.400 -0.062 0.000 2.519 101 K HA -0.077 4.244 4.320 0.001 0.000 0.196 101 K C 1.598 178.155 176.600 -0.073 0.000 1.041 101 K CA 0.336 56.594 56.287 -0.049 0.000 0.954 101 K CB -0.242 32.242 32.500 -0.027 0.000 0.774 101 K HN 0.430 nan 8.250 nan 0.000 0.480 102 S N -0.392 115.242 115.700 -0.111 0.000 2.527 102 S HA 0.073 4.544 4.470 0.001 0.000 0.222 102 S C 1.042 175.538 174.600 -0.174 0.000 0.985 102 S CA -0.236 57.894 58.200 -0.116 0.000 0.921 102 S CB -0.164 62.968 63.200 -0.113 0.000 0.772 102 S HN 0.083 nan 8.310 nan 0.000 0.529 103 L N 1.693 122.751 121.223 -0.275 0.000 2.431 103 L HA 0.477 4.817 4.340 0.001 0.000 0.260 103 L C 0.928 177.679 176.870 -0.198 0.000 1.098 103 L CA -1.302 53.268 54.840 -0.451 0.000 0.800 103 L CB 0.681 42.122 42.059 -1.030 0.000 1.210 103 L HN 0.401 nan 8.230 nan 0.000 0.465 104 C N -0.938 118.308 119.300 -0.091 0.000 2.347 104 C HA 0.826 5.286 4.460 0.001 0.000 0.366 104 C C 0.661 175.813 174.990 0.270 0.000 1.241 104 C CA -0.682 58.405 59.018 0.115 0.000 2.360 104 C CB 0.367 28.208 27.740 0.169 0.000 2.290 104 C HN 0.824 nan 8.230 nan 0.000 0.587 105 G N 0.268 109.218 108.800 0.250 0.000 2.437 105 G HA2 0.604 4.564 3.960 0.001 0.000 0.319 105 G HA3 0.604 4.564 3.960 0.001 0.000 0.319 105 G C -1.064 174.026 174.900 0.317 0.000 1.158 105 G CA -0.871 44.433 45.100 0.340 0.000 0.899 105 G HN 0.888 nan 8.290 nan 0.000 0.502 106 L N 0.868 122.326 121.223 0.392 0.000 2.307 106 L HA 0.488 4.828 4.340 0.001 0.000 0.284 106 L C -0.385 176.582 176.870 0.161 0.000 1.023 106 L CA -0.624 54.369 54.840 0.255 0.000 0.810 106 L CB 1.873 44.116 42.059 0.307 0.000 1.231 106 L HN 0.280 nan 8.230 nan 0.000 0.423 107 I N 3.965 124.597 120.570 0.103 0.000 2.362 107 I HA 0.381 4.552 4.170 0.001 0.000 0.289 107 I C -0.220 175.928 176.117 0.052 0.000 0.994 107 I CA -0.239 61.103 61.300 0.070 0.000 1.158 107 I CB 1.572 39.607 38.000 0.058 0.000 1.315 107 I HN 0.448 nan 8.210 nan 0.000 0.451 108 M N 5.440 125.068 119.600 0.047 0.000 2.528 108 M HA 0.446 4.927 4.480 0.001 0.000 0.321 108 M C -0.606 175.720 176.300 0.042 0.000 1.153 108 M CA -0.699 54.626 55.300 0.041 0.000 0.951 108 M CB 2.007 34.631 32.600 0.040 0.000 1.705 108 M HN 0.521 nan 8.290 nan 0.000 0.451 109 E N 1.342 121.571 120.200 0.048 0.000 2.317 109 E HA 0.702 5.053 4.350 0.001 0.000 0.270 109 E C -1.803 174.870 176.600 0.122 0.000 0.885 109 E CA -0.767 55.665 56.400 0.054 0.000 0.760 109 E CB 2.474 32.177 29.700 0.005 0.000 1.227 109 E HN 0.503 nan 8.360 nan 0.000 0.434 110 Y N 0.806 121.089 120.300 -0.028 0.000 2.552 110 Y HA 0.449 5.000 4.550 0.001 0.000 0.337 110 Y C -1.845 174.041 175.900 -0.022 0.000 1.094 110 Y CA -0.662 57.422 58.100 -0.027 0.000 1.028 110 Y CB 1.840 40.288 38.460 -0.020 0.000 1.321 110 Y HN 0.779 nan 8.280 nan 0.000 0.456 111 E N 3.654 123.291 120.200 -0.939 0.000 2.366 111 E HA 0.762 5.113 4.350 0.001 0.000 0.278 111 E C -1.385 174.697 176.600 -0.862 0.000 0.923 111 E CA -0.817 55.186 56.400 -0.662 0.000 0.761 111 E CB 2.153 31.660 29.700 -0.322 0.000 1.231 111 E HN 1.038 nan 8.360 nan 0.000 0.443 112 G N 0.971 109.497 108.800 -0.456 0.000 2.451 112 G HA2 0.330 4.291 3.960 0.001 0.000 0.292 112 G HA3 0.330 4.291 3.960 0.001 0.000 0.292 112 G C -1.389 173.466 174.900 -0.076 0.000 1.427 112 G CA -1.012 43.934 45.100 -0.256 0.000 0.792 112 G HN 0.280 nan 8.290 nan 0.000 0.498 113 K N 0.557 120.943 120.400 -0.024 0.000 2.307 113 K HA 0.425 4.746 4.320 0.001 0.000 0.240 113 K C 0.005 176.627 176.600 0.037 0.000 1.214 113 K CA -0.229 56.064 56.287 0.011 0.000 1.149 113 K CB -0.506 32.000 32.500 0.010 0.000 1.668 113 K HN 0.672 nan 8.250 nan 0.000 0.314 114 C N -2.208 117.123 119.300 0.052 0.000 3.335 114 C HA 0.635 5.095 4.460 0.001 0.000 0.356 114 C C 0.497 175.527 174.990 0.066 0.000 1.570 114 C CA -1.220 57.840 59.018 0.071 0.000 1.271 114 C CB 1.019 28.830 27.740 0.118 0.000 1.873 114 C HN 0.536 nan 8.230 nan 0.000 0.439 115 S N 0.344 116.081 115.700 0.062 0.000 2.645 115 S HA 0.265 4.735 4.470 0.001 0.000 0.266 115 S C 0.871 175.509 174.600 0.064 0.000 1.258 115 S CA 0.112 58.343 58.200 0.052 0.000 0.990 115 S CB 0.760 63.982 63.200 0.037 0.000 0.967 115 S HN 1.091 nan 8.310 nan 0.000 0.556 116 K N 0.980 121.411 120.400 0.052 0.000 2.057 116 K HA -0.122 4.198 4.320 0.001 0.000 0.207 116 K C 1.891 178.521 176.600 0.049 0.000 1.049 116 K CA 1.375 57.694 56.287 0.054 0.000 0.931 116 K CB -0.281 32.245 32.500 0.042 0.000 0.714 116 K HN 0.651 nan 8.250 nan 0.000 0.440 117 K N 0.466 120.887 120.400 0.036 0.000 2.057 117 K HA -0.176 4.145 4.320 0.001 0.000 0.206 117 K C 2.166 178.780 176.600 0.023 0.000 1.050 117 K CA 1.527 57.828 56.287 0.024 0.000 0.935 117 K CB -0.058 32.451 32.500 0.015 0.000 0.715 117 K HN 0.324 nan 8.250 nan 0.000 0.439 118 E N 0.836 121.057 120.200 0.034 0.000 2.106 118 E HA -0.163 4.188 4.350 0.001 0.000 0.192 118 E C 1.933 178.555 176.600 0.037 0.000 0.984 118 E CA 0.895 57.312 56.400 0.028 0.000 0.806 118 E CB 0.020 29.748 29.700 0.047 0.000 0.750 118 E HN 0.298 nan 8.360 nan 0.000 0.458 119 A N 1.100 123.991 122.820 0.118 0.000 1.873 119 A HA -0.225 4.095 4.320 0.001 0.000 0.215 119 A C 2.051 179.701 177.584 0.110 0.000 1.186 119 A CA 1.662 53.839 52.037 0.233 0.000 0.616 119 A CB -0.555 18.598 19.000 0.255 0.000 0.823 119 A HN 0.398 nan 8.150 nan 0.000 0.442 120 E N -0.298 119.939 120.200 0.061 0.000 2.106 120 E HA -0.214 4.137 4.350 0.001 0.000 0.192 120 E C 2.065 178.655 176.600 -0.016 0.000 0.984 120 E CA 1.405 57.821 56.400 0.026 0.000 0.806 120 E CB -0.098 29.614 29.700 0.021 0.000 0.750 120 E HN 0.615 nan 8.360 nan 0.000 0.458 121 K N -0.347 120.034 120.400 -0.032 0.000 2.026 121 K HA -0.123 4.197 4.320 0.001 0.000 0.208 121 K C 2.021 178.557 176.600 -0.107 0.000 1.048 121 K CA 1.820 58.073 56.287 -0.057 0.000 0.929 121 K CB -0.053 32.418 32.500 -0.049 0.000 0.713 121 K HN 0.073 nan 8.250 nan 0.000 0.439 122 T N 0.542 114.985 114.554 -0.184 0.000 2.708 122 T HA -0.130 4.221 4.350 0.001 0.000 0.266 122 T C 1.747 176.279 174.700 -0.281 0.000 1.037 122 T CA 1.303 63.197 62.100 -0.344 0.000 1.146 122 T CB -0.205 68.188 68.868 -0.792 0.000 0.865 122 T HN 0.075 nan 8.240 nan 0.000 0.435 123 V N 1.400 121.206 119.914 -0.180 0.000 2.515 123 V HA -0.136 3.984 4.120 0.001 0.000 0.250 123 V C 2.521 178.590 176.094 -0.042 0.000 1.058 123 V CA 1.627 63.895 62.300 -0.054 0.000 1.064 123 V CB -0.404 31.451 31.823 0.053 0.000 0.675 123 V HN 0.378 nan 8.190 nan 0.000 0.461 124 R N -0.376 120.095 120.500 -0.049 0.000 2.092 124 R HA -0.168 4.172 4.340 0.001 0.000 0.231 124 R C 2.273 178.544 176.300 -0.049 0.000 1.119 124 R CA 1.632 57.706 56.100 -0.042 0.000 0.970 124 R CB -0.289 29.986 30.300 -0.042 0.000 0.864 124 R HN 0.492 nan 8.270 nan 0.000 0.440 125 E N 0.976 121.137 120.200 -0.065 0.000 2.110 125 E HA -0.137 4.214 4.350 0.001 0.000 0.193 125 E C 1.831 178.404 176.600 -0.046 0.000 0.988 125 E CA 1.430 57.795 56.400 -0.059 0.000 0.804 125 E CB -0.028 29.625 29.700 -0.078 0.000 0.745 125 E HN 0.202 nan 8.360 nan 0.000 0.458 126 M N -0.451 119.117 119.600 -0.055 0.000 2.159 126 M HA -0.121 4.360 4.480 0.001 0.000 0.263 126 M C 2.232 178.535 176.300 0.005 0.000 1.063 126 M CA 1.586 56.868 55.300 -0.029 0.000 1.110 126 M CB -0.191 32.392 32.600 -0.029 0.000 1.374 126 M HN 0.223 nan 8.290 nan 0.000 0.411 127 A N 0.305 123.131 122.820 0.009 0.000 1.898 127 A HA -0.179 4.142 4.320 0.001 0.000 0.216 127 A C 2.155 179.778 177.584 0.064 0.000 1.181 127 A CA 1.780 53.843 52.037 0.043 0.000 0.620 127 A CB -0.594 18.411 19.000 0.008 0.000 0.819 127 A HN 0.447 nan 8.150 nan 0.000 0.442 128 K N -0.158 120.248 120.400 0.010 0.000 2.026 128 K HA -0.105 4.216 4.320 0.001 0.000 0.208 128 K C 1.819 178.460 176.600 0.068 0.000 1.048 128 K CA 1.663 57.960 56.287 0.016 0.000 0.929 128 K CB -0.335 32.156 32.500 -0.016 0.000 0.713 128 K HN 0.483 nan 8.250 nan 0.000 0.439 129 I N 0.783 121.373 120.570 0.034 0.000 2.208 129 I HA -0.206 3.965 4.170 0.001 0.000 0.245 129 I C 2.452 178.582 176.117 0.022 0.000 1.097 129 I CA 1.407 62.718 61.300 0.019 0.000 1.363 129 I CB -0.571 37.425 38.000 -0.006 0.000 1.051 129 I HN 0.401 nan 8.210 nan 0.000 0.413 130 G N 0.320 109.147 108.800 0.044 0.000 2.422 130 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 130 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 130 G C 1.521 176.394 174.900 -0.044 0.000 1.146 130 G CA 0.496 45.595 45.100 -0.001 0.000 0.769 130 G HN 0.221 nan 8.290 nan 0.000 0.547 131 F N 1.118 121.008 119.950 -0.099 0.000 2.259 131 F HA 0.115 4.643 4.527 0.001 0.000 0.298 131 F C 2.738 178.484 175.800 -0.089 0.000 1.088 131 F CA 1.214 59.167 58.000 -0.078 0.000 1.358 131 F CB -0.038 38.992 39.000 0.051 0.000 1.040 131 F HN 0.228 nan 8.300 nan 0.000 0.505 132 E N -0.468 119.793 120.200 0.101 0.000 2.106 132 E HA -0.223 4.127 4.350 0.001 0.000 0.192 132 E C 2.209 178.778 176.600 -0.051 0.000 0.984 132 E CA 1.317 57.739 56.400 0.036 0.000 0.806 132 E CB -0.242 29.478 29.700 0.033 0.000 0.750 132 E HN 0.407 nan 8.360 nan 0.000 0.458 133 M N 0.119 119.659 119.600 -0.098 0.000 2.213 133 M HA -0.128 4.352 4.480 0.001 0.000 0.263 133 M C 2.079 178.236 176.300 -0.237 0.000 1.062 133 M CA 1.411 56.626 55.300 -0.141 0.000 1.105 133 M CB -0.055 32.461 32.600 -0.140 0.000 1.385 133 M HN -0.042 nan 8.290 nan 0.000 0.417 134 R N -0.238 120.012 120.500 -0.416 0.000 2.240 134 R HA 0.101 4.441 4.340 0.001 0.000 0.203 134 R C 1.031 177.070 176.300 -0.436 0.000 1.011 134 R CA 0.608 56.285 56.100 -0.705 0.000 1.007 134 R CB 0.041 29.340 30.300 -1.670 0.000 0.911 134 R HN 0.545 nan 8.270 nan 0.000 0.468 135 G N 0.748 109.437 108.800 -0.186 0.000 2.225 135 G HA2 -0.197 3.763 3.960 0.001 0.000 0.264 135 G HA3 -0.197 3.763 3.960 0.001 0.000 0.264 135 G C -0.730 174.317 174.900 0.245 0.000 1.060 135 G CA -0.147 44.975 45.100 0.036 0.000 0.833 135 G HN 0.136 nan 8.290 nan 0.000 0.498 136 W N 0.369 121.654 121.300 -0.025 0.000 2.551 136 W HA 0.582 5.242 4.660 -0.000 0.000 0.330 136 W C 0.542 177.205 176.519 0.240 0.000 1.063 136 W CA -1.925 55.422 57.345 0.005 0.000 1.222 136 W CB 0.706 29.981 29.460 -0.308 0.000 1.349 136 W HN 0.208 nan 8.180 nan 0.000 0.536 137 E N 2.281 122.723 120.200 0.404 0.000 2.265 137 E HA 0.110 4.461 4.350 0.001 0.000 0.272 137 E C -0.476 176.342 176.600 0.362 0.000 1.067 137 E CA -0.562 56.015 56.400 0.296 0.000 0.900 137 E CB 0.827 30.620 29.700 0.155 0.000 1.017 137 E HN 0.123 nan 8.360 nan 0.000 0.431 138 L N 3.733 125.085 121.223 0.215 0.000 2.319 138 L HA 0.078 4.418 4.340 0.001 0.000 0.280 138 L C 0.578 177.394 176.870 -0.089 0.000 1.099 138 L CA 0.501 55.267 54.840 -0.124 0.000 0.828 138 L CB 1.033 42.926 42.059 -0.277 0.000 1.150 138 L HN 0.492 nan 8.230 nan 0.000 0.442 139 D N 3.754 124.087 120.400 -0.113 0.000 2.146 139 D HA 0.043 4.684 4.640 0.001 0.000 0.209 139 D C 0.335 176.583 176.300 -0.088 0.000 0.973 139 D CA 1.237 55.200 54.000 -0.061 0.000 0.860 139 D CB 0.369 41.150 40.800 -0.032 0.000 1.015 139 D HN 0.670 nan 8.370 nan 0.000 0.465 140 R N -1.453 118.968 120.500 -0.131 0.000 2.752 140 R HA 0.474 4.815 4.340 0.001 0.000 0.277 140 R C -1.633 174.583 176.300 -0.140 0.000 1.024 140 R CA -0.836 55.197 56.100 -0.111 0.000 0.866 140 R CB 0.360 30.622 30.300 -0.064 0.000 1.278 140 R HN 0.004 nan 8.270 nan 0.000 0.473 141 I N 1.092 121.601 120.570 -0.102 0.000 2.447 141 I HA 0.323 4.493 4.170 0.001 0.000 0.287 141 I C -0.507 175.581 176.117 -0.048 0.000 1.023 141 I CA -0.910 60.337 61.300 -0.089 0.000 1.083 141 I CB 2.188 40.135 38.000 -0.089 0.000 1.245 141 I HN 0.446 nan 8.210 nan 0.000 0.434 142 E N 5.108 125.289 120.200 -0.032 0.000 2.156 142 E HA 0.512 4.863 4.350 0.001 0.000 0.279 142 E C -0.805 175.790 176.600 -0.008 0.000 0.965 142 E CA -0.200 56.191 56.400 -0.015 0.000 0.789 142 E CB 2.254 31.951 29.700 -0.005 0.000 1.098 142 E HN 0.704 nan 8.360 nan 0.000 0.397 143 S N 2.710 118.407 115.700 -0.005 0.000 2.697 143 S HA 0.802 5.272 4.470 0.001 0.000 0.289 143 S C -0.431 174.171 174.600 0.005 0.000 1.149 143 S CA -0.874 57.327 58.200 0.001 0.000 0.850 143 S CB 1.930 65.129 63.200 -0.002 0.000 1.151 143 S HN 0.501 nan 8.310 nan 0.000 0.491 144 I N -0.236 120.339 120.570 0.008 0.000 2.842 144 I HA 0.726 4.897 4.170 0.001 0.000 0.297 144 I C -1.616 174.510 176.117 0.016 0.000 1.380 144 I CA -0.620 60.687 61.300 0.011 0.000 1.018 144 I CB 1.880 39.884 38.000 0.007 0.000 1.311 144 I HN 1.235 nan 8.210 nan 0.000 0.439 145 A N 5.260 128.094 122.820 0.024 0.000 2.609 145 A HA 0.867 5.187 4.320 0.001 0.000 0.291 145 A C -2.056 175.552 177.584 0.041 0.000 1.096 145 A CA -0.541 51.517 52.037 0.036 0.000 0.684 145 A CB 2.083 21.111 19.000 0.048 0.000 1.282 145 A HN 0.781 nan 8.150 nan 0.000 0.412 146 V N 0.600 120.546 119.914 0.053 0.000 3.012 146 V HA 0.719 4.840 4.120 0.001 0.000 0.307 146 V C -1.335 174.808 176.094 0.081 0.000 1.166 146 V CA -0.289 62.051 62.300 0.066 0.000 0.974 146 V CB 2.051 33.921 31.823 0.078 0.000 1.040 146 V HN 1.224 nan 8.190 nan 0.000 0.428 147 E N 4.038 124.288 120.200 0.084 0.000 2.277 147 E HA 0.686 5.037 4.350 0.001 0.000 0.266 147 E C -1.517 175.163 176.600 0.133 0.000 0.901 147 E CA -0.876 55.581 56.400 0.094 0.000 0.782 147 E CB 2.556 32.292 29.700 0.060 0.000 1.228 147 E HN 0.837 nan 8.360 nan 0.000 0.424 148 H N 0.227 119.318 119.070 0.035 0.000 2.877 148 H HA 0.310 4.866 4.556 0.001 0.000 0.347 148 H C -1.505 173.840 175.328 0.028 0.000 1.042 148 H CA -0.469 55.599 56.048 0.033 0.000 1.276 148 H CB 2.136 31.924 29.762 0.043 0.000 1.681 148 H HN 0.498 nan 8.280 nan 0.000 0.521 149 T N 5.449 119.809 114.554 -0.323 0.000 2.738 149 T HA 0.210 4.561 4.350 0.001 0.000 0.298 149 T C -0.143 174.436 174.700 -0.201 0.000 0.962 149 T CA -0.617 61.386 62.100 -0.162 0.000 0.972 149 T CB 0.433 69.223 68.868 -0.130 0.000 0.928 149 T HN 0.349 nan 8.240 nan 0.000 0.474 150 V N 4.742 124.693 119.914 0.061 0.000 2.599 150 V HA 0.025 4.145 4.120 0.001 0.000 0.300 150 V C 1.329 177.460 176.094 0.062 0.000 1.034 150 V CA 0.476 62.869 62.300 0.154 0.000 1.115 150 V CB 0.414 32.328 31.823 0.153 0.000 0.934 150 V HN 0.915 nan 8.190 nan 0.000 0.485 151 E N 3.324 123.574 120.200 0.083 0.000 2.079 151 E HA -0.002 4.349 4.350 0.001 0.000 0.191 151 E C 1.675 178.305 176.600 0.049 0.000 0.961 151 E CA 0.594 57.020 56.400 0.043 0.000 0.823 151 E CB 0.419 30.143 29.700 0.039 0.000 0.789 151 E HN 0.685 nan 8.360 nan 0.000 0.459 152 K N -0.598 119.842 120.400 0.067 0.000 2.606 152 K HA 0.280 4.600 4.320 0.001 0.000 0.199 152 K C -0.419 176.215 176.600 0.056 0.000 1.403 152 K CA 0.009 56.325 56.287 0.050 0.000 1.011 152 K CB 1.124 33.647 32.500 0.038 0.000 1.623 152 K HN -0.021 nan 8.250 nan 0.000 0.512 153 L N 1.299 122.562 121.223 0.066 0.000 2.580 153 L HA 0.563 4.903 4.340 0.001 0.000 0.266 153 L C -1.400 175.496 176.870 0.043 0.000 0.955 153 L CA -0.666 54.205 54.840 0.052 0.000 0.886 153 L CB 1.968 44.047 42.059 0.034 0.000 1.263 153 L HN 0.325 nan 8.230 nan 0.000 0.406 154 G N 2.030 110.842 108.800 0.020 0.000 2.605 154 G HA2 0.630 4.591 3.960 0.001 0.000 0.296 154 G HA3 0.630 4.591 3.960 0.001 0.000 0.296 154 G C -1.981 172.811 174.900 -0.180 0.000 1.304 154 G CA -0.587 44.404 45.100 -0.182 0.000 0.941 154 G HN 0.653 nan 8.290 nan 0.000 0.475 155 C N 0.546 119.658 119.300 -0.313 0.000 2.535 155 C HA 0.853 5.314 4.460 0.001 0.000 0.319 155 C C 0.247 175.202 174.990 -0.059 0.000 1.171 155 C CA -0.103 58.879 59.018 -0.061 0.000 1.394 155 C CB 0.168 27.953 27.740 0.075 0.000 1.990 155 C HN 1.181 nan 8.230 nan 0.000 0.466 156 A N 4.977 127.853 122.820 0.094 0.000 2.292 156 A HA 0.848 5.168 4.320 0.001 0.000 0.319 156 A C -1.114 176.633 177.584 0.272 0.000 1.206 156 A CA -0.334 51.789 52.037 0.143 0.000 0.835 156 A CB 0.599 19.672 19.000 0.122 0.000 1.164 156 A HN 1.257 nan 8.150 nan 0.000 0.505 157 F N 2.026 122.014 119.950 0.064 0.000 2.569 157 F HA 0.703 5.231 4.527 0.001 0.000 0.312 157 F C -0.321 175.516 175.800 0.062 0.000 1.109 157 F CA -0.265 57.788 58.000 0.088 0.000 0.919 157 F CB 1.852 40.816 39.000 -0.060 0.000 1.211 157 F HN 0.838 nan 8.300 nan 0.000 0.446 158 A N 4.045 126.468 122.820 -0.662 0.000 2.455 158 A HA 0.978 5.299 4.320 0.001 0.000 0.300 158 A C -1.732 175.441 177.584 -0.684 0.000 1.040 158 A CA -0.077 51.672 52.037 -0.480 0.000 0.697 158 A CB 1.304 20.206 19.000 -0.164 0.000 1.265 158 A HN 1.665 nan 8.150 nan 0.000 0.407 159 A N 0.519 123.084 122.820 -0.426 0.000 2.594 159 A HA 0.934 5.255 4.320 0.001 0.000 0.291 159 A C -0.517 177.049 177.584 -0.029 0.000 1.105 159 A CA -0.037 51.880 52.037 -0.200 0.000 0.694 159 A CB 1.460 20.384 19.000 -0.127 0.000 1.291 159 A HN 2.463 nan 8.150 nan 0.000 0.410 160 A N 0.641 123.484 122.820 0.039 0.000 2.409 160 A HA 0.709 5.029 4.320 0.001 0.000 0.300 160 A C 0.055 177.690 177.584 0.085 0.000 1.273 160 A CA 0.233 52.301 52.037 0.051 0.000 0.774 160 A CB 0.106 19.135 19.000 0.047 0.000 1.144 160 A HN 2.218 nan 8.150 nan 0.000 0.472 161 A N 3.393 126.261 122.820 0.082 0.000 2.309 161 A HA 0.627 4.948 4.320 0.001 0.000 0.290 161 A C -0.084 177.567 177.584 0.111 0.000 1.206 161 A CA -0.266 51.830 52.037 0.099 0.000 0.850 161 A CB 0.030 19.063 19.000 0.056 0.000 1.118 161 A HN 0.814 nan 8.150 nan 0.000 0.523 162 L N 3.186 124.486 121.223 0.128 0.000 2.305 162 L HA 0.400 4.741 4.340 0.001 0.000 0.281 162 L C 0.214 177.208 176.870 0.207 0.000 1.085 162 L CA -0.198 54.696 54.840 0.089 0.000 0.813 162 L CB 0.843 42.915 42.059 0.021 0.000 1.157 162 L HN 0.876 nan 8.230 nan 0.000 0.436 163 W N 2.571 123.734 121.300 -0.228 0.000 3.305 163 W HA 0.412 5.073 4.660 0.001 0.000 0.398 163 W C -1.691 174.547 176.519 -0.468 0.000 1.077 163 W CA -0.633 56.571 57.345 -0.236 0.000 1.137 163 W CB 1.957 31.412 29.460 -0.009 0.000 1.501 163 W HN 0.172 nan 8.180 nan 0.000 0.612 164 Y N 1.771 121.713 120.300 -0.597 0.000 2.512 164 Y HA 0.389 4.939 4.550 0.001 0.000 0.348 164 Y C 0.093 175.888 175.900 -0.174 0.000 0.990 164 Y CA -0.881 56.971 58.100 -0.413 0.000 1.033 164 Y CB 2.320 40.418 38.460 -0.603 0.000 1.259 164 Y HN 0.165 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.441 120.400 0.068 0.000 2.780 165 K HA 0.000 4.321 4.320 0.001 0.000 0.191 165 K CA 0.000 56.331 56.287 0.074 0.000 0.838 165 K CB 0.000 32.545 32.500 0.076 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543