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 2q4z_1_A DATA FIRST_RESID 4 DATA SEQUENCE CVAEEPIKKI AIFGGTHGNE LTGVFLVTHW LKNGAEVHRA GLEVKPFITN DATA SEQUENCE PRAVEKCTRY IDCDLNRVFD LENLSKEXSE DLPYEVRRAQ EINHLFGPKN DATA SEQUENCE SDDAYDVVFD LHNTTSNXGC TLILGDSGND FLIQXFHYIK TCXAPLPCSV DATA SEQUENCE YLIEHPSLKY ATTRSIAKYP VGIEVGPQPH GVLRADILDQ XRRXLKHALD DATA SEQUENCE FIQRFNEGKE FPPCAIDVYK IXEKVDYPRN ESGDVAAVIH PNLQDQDWKP DATA SEQUENCE LHPGDPVFVS LDGKVIPLGG DCTVYPVFVN EAAYYEKKEA FAKTTKLTLN DATA SEQUENCE AKSIRST 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 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 175.030 174.990 0.067 0.000 1.270 4 C CA 0.000 59.052 59.018 0.056 0.000 1.963 4 C CB 0.000 27.772 27.740 0.053 0.000 2.134 5 V N 5.933 125.902 119.914 0.093 0.000 2.427 5 V HA 0.520 4.640 4.120 -0.001 0.000 0.268 5 V C 1.239 177.414 176.094 0.136 0.000 1.046 5 V CA 0.826 63.189 62.300 0.105 0.000 0.970 5 V CB 0.662 32.556 31.823 0.117 0.000 1.001 5 V HN 1.170 nan 8.190 nan 0.000 0.476 6 A N 4.741 127.622 122.820 0.102 0.000 2.310 6 A HA 0.714 5.033 4.320 -0.001 0.000 0.260 6 A C 0.086 177.759 177.584 0.148 0.000 1.112 6 A CA -0.056 52.040 52.037 0.099 0.000 0.804 6 A CB 0.766 19.798 19.000 0.053 0.000 1.081 6 A HN 0.891 nan 8.150 nan 0.000 0.499 7 E N -0.894 119.393 120.200 0.145 0.000 2.388 7 E HA 0.320 4.670 4.350 -0.001 0.000 0.282 7 E C -1.538 175.134 176.600 0.119 0.000 1.026 7 E CA -0.331 56.180 56.400 0.184 0.000 0.820 7 E CB 0.891 30.851 29.700 0.432 0.000 1.226 7 E HN 0.616 nan 8.360 nan 0.000 0.432 8 E N 3.752 123.997 120.200 0.075 0.000 2.338 8 E HA 0.265 4.614 4.350 -0.001 0.000 0.272 8 E C -1.981 174.650 176.600 0.051 0.000 1.029 8 E CA -1.865 54.557 56.400 0.037 0.000 0.872 8 E CB 0.651 30.360 29.700 0.015 0.000 1.015 8 E HN 0.264 nan 8.360 nan 0.000 0.417 9 P HA -0.019 nan 4.420 nan 0.000 0.264 9 P C -0.216 177.095 177.300 0.018 0.000 1.229 9 P CA 0.027 63.149 63.100 0.037 0.000 0.780 9 P CB 0.140 31.832 31.700 -0.013 0.000 0.808 10 I N 3.984 124.568 120.570 0.024 0.000 2.815 10 I HA -0.026 4.143 4.170 -0.001 0.000 0.291 10 I C 1.464 177.575 176.117 -0.010 0.000 1.209 10 I CA 0.697 61.981 61.300 -0.027 0.000 1.431 10 I CB -0.188 37.778 38.000 -0.056 0.000 1.351 10 I HN 0.492 nan 8.210 nan 0.000 0.585 11 K N 3.918 124.293 120.400 -0.042 0.000 2.638 11 K HA 0.206 4.525 4.320 -0.001 0.000 0.207 11 K C 0.046 176.584 176.600 -0.104 0.000 1.429 11 K CA -0.389 55.861 56.287 -0.061 0.000 0.957 11 K CB 0.227 32.683 32.500 -0.074 0.000 1.733 11 K HN 0.348 nan 8.250 nan 0.000 0.474 12 K N 2.617 122.898 120.400 -0.198 0.000 2.338 12 K HA 0.225 4.544 4.320 -0.001 0.000 0.290 12 K C -0.637 175.800 176.600 -0.272 0.000 1.069 12 K CA 0.184 56.224 56.287 -0.412 0.000 0.941 12 K CB 0.478 32.504 32.500 -0.790 0.000 1.023 12 K HN 0.106 nan 8.250 nan 0.000 0.477 13 I N 2.033 122.558 120.570 -0.074 0.000 2.545 13 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 13 I C -0.042 176.265 176.117 0.317 0.000 1.040 13 I CA -1.008 60.358 61.300 0.110 0.000 1.068 13 I CB 1.385 39.457 38.000 0.120 0.000 1.251 13 I HN 0.541 nan 8.210 nan 0.000 0.424 14 A N 6.690 129.668 122.820 0.263 0.000 2.354 14 A HA 0.930 5.249 4.320 -0.001 0.000 0.321 14 A C -0.726 176.893 177.584 0.060 0.000 1.125 14 A CA -0.555 51.567 52.037 0.142 0.000 0.799 14 A CB 1.483 20.254 19.000 -0.383 0.000 1.293 14 A HN 0.628 nan 8.150 nan 0.000 0.452 15 I N 1.889 122.583 120.570 0.205 0.000 2.448 15 I HA 0.297 4.466 4.170 -0.001 0.000 0.281 15 I C -1.396 174.987 176.117 0.444 0.000 1.027 15 I CA -0.188 61.304 61.300 0.320 0.000 1.111 15 I CB 1.143 39.349 38.000 0.344 0.000 1.236 15 I HN 0.396 nan 8.210 nan 0.000 0.452 16 F N 4.178 124.217 119.950 0.149 0.000 2.391 16 F HA 0.605 5.131 4.527 -0.002 0.000 0.359 16 F C 0.870 176.717 175.800 0.079 0.000 1.122 16 F CA -1.352 56.705 58.000 0.093 0.000 1.120 16 F CB 1.459 40.467 39.000 0.015 0.000 1.142 16 F HN 0.344 nan 8.300 nan 0.000 0.483 17 G N 0.339 109.264 108.800 0.209 0.000 2.495 17 G HA2 0.504 4.463 3.960 -0.001 0.000 0.318 17 G HA3 0.504 4.463 3.960 -0.001 0.000 0.318 17 G C 0.310 175.202 174.900 -0.013 0.000 1.257 17 G CA -0.446 44.706 45.100 0.087 0.000 0.962 17 G HN 1.054 nan 8.290 nan 0.000 0.483 18 G N 0.658 109.428 108.800 -0.050 0.000 2.204 18 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 18 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 18 G C 0.970 175.810 174.900 -0.099 0.000 1.062 18 G CA 0.772 45.835 45.100 -0.062 0.000 0.798 18 G HN 0.945 nan 8.290 nan 0.000 0.496 19 T N -0.196 114.261 114.554 -0.162 0.000 2.701 19 T HA -0.006 4.343 4.350 -0.001 0.000 0.263 19 T C 1.055 175.562 174.700 -0.320 0.000 1.040 19 T CA 1.776 63.745 62.100 -0.218 0.000 1.147 19 T CB -0.064 68.683 68.868 -0.203 0.000 0.865 19 T HN 0.707 nan 8.240 nan 0.000 0.426 20 H N -0.470 118.656 119.070 0.094 0.000 2.517 20 H HA 0.499 5.054 4.556 -0.001 0.000 0.317 20 H C 1.372 176.712 175.328 0.021 0.000 1.080 20 H CA -0.248 55.856 56.048 0.093 0.000 1.301 20 H CB 1.202 31.025 29.762 0.101 0.000 1.425 20 H HN 0.216 nan 8.280 nan 0.000 0.471 21 G N 2.077 110.924 108.800 0.079 0.000 2.498 21 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 21 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 21 G C 0.911 175.822 174.900 0.020 0.000 1.119 21 G CA 0.656 45.775 45.100 0.032 0.000 0.766 21 G HN 0.703 nan 8.290 nan 0.000 0.552 22 N N 0.077 118.781 118.700 0.007 0.000 2.203 22 N HA 0.062 4.801 4.740 -0.001 0.000 0.207 22 N C 0.070 175.609 175.510 0.049 0.000 1.130 22 N CA -0.266 52.786 53.050 0.003 0.000 0.861 22 N CB 0.111 38.581 38.487 -0.028 0.000 1.005 22 N HN 0.263 nan 8.380 nan 0.000 0.507 23 E N 1.177 121.415 120.200 0.064 0.000 1.893 23 E HA 0.148 4.497 4.350 -0.001 0.000 0.269 23 E C 0.626 177.283 176.600 0.094 0.000 1.129 23 E CA -0.220 56.265 56.400 0.142 0.000 0.904 23 E CB 0.834 30.629 29.700 0.159 0.000 1.077 23 E HN 0.265 nan 8.360 nan 0.000 0.407 24 L N 1.377 122.651 121.223 0.085 0.000 2.083 24 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 24 L C 2.137 179.035 176.870 0.046 0.000 1.083 24 L CA 1.153 56.018 54.840 0.041 0.000 0.752 24 L CB -0.740 41.312 42.059 -0.012 0.000 0.899 24 L HN 0.469 nan 8.230 nan 0.000 0.433 25 T N 0.095 114.676 114.554 0.045 0.000 2.635 25 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 25 T C 1.889 176.627 174.700 0.063 0.000 1.040 25 T CA 1.601 63.730 62.100 0.048 0.000 1.156 25 T CB -0.716 68.180 68.868 0.047 0.000 0.863 25 T HN 0.562 nan 8.240 nan 0.000 0.430 26 G N 1.093 109.930 108.800 0.063 0.000 2.421 26 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 26 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 26 G C 1.732 176.665 174.900 0.054 0.000 1.171 26 G CA 0.919 46.056 45.100 0.061 0.000 0.775 26 G HN 0.432 nan 8.290 nan 0.000 0.543 27 V N 0.133 120.083 119.914 0.059 0.000 2.317 27 V HA -0.219 3.900 4.120 -0.001 0.000 0.251 27 V C 2.346 178.499 176.094 0.098 0.000 1.065 27 V CA 2.055 64.392 62.300 0.062 0.000 1.049 27 V CB -0.545 31.317 31.823 0.065 0.000 0.651 27 V HN 0.348 nan 8.190 nan 0.000 0.450 28 F N -0.267 119.635 119.950 -0.081 0.000 2.118 28 F HA 0.018 4.544 4.527 -0.001 0.000 0.293 28 F C 2.052 177.729 175.800 -0.205 0.000 1.102 28 F CA 1.328 59.257 58.000 -0.118 0.000 1.247 28 F CB -0.231 38.694 39.000 -0.126 0.000 1.017 28 F HN -0.016 nan 8.300 nan 0.000 0.475 29 L N -0.834 120.257 121.223 -0.220 0.000 2.046 29 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 29 L C 2.285 178.811 176.870 -0.574 0.000 1.077 29 L CA 0.959 55.359 54.840 -0.733 0.000 0.747 29 L CB -0.890 40.595 42.059 -0.956 0.000 0.896 29 L HN -0.045 nan 8.230 nan 0.000 0.432 30 V N -0.795 119.052 119.914 -0.113 0.000 2.515 30 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 30 V C 2.479 178.607 176.094 0.056 0.000 1.058 30 V CA 2.111 64.496 62.300 0.141 0.000 1.064 30 V CB -0.575 31.358 31.823 0.183 0.000 0.675 30 V HN 0.477 nan 8.190 nan 0.000 0.461 31 T N -1.351 113.166 114.554 -0.063 0.000 2.857 31 T HA -0.190 4.160 4.350 -0.001 0.000 0.266 31 T C 1.859 176.486 174.700 -0.122 0.000 1.048 31 T CA 1.801 63.852 62.100 -0.082 0.000 1.139 31 T CB -0.253 68.548 68.868 -0.112 0.000 0.874 31 T HN 0.665 nan 8.240 nan 0.000 0.455 32 H N -0.586 118.266 119.070 -0.364 0.000 2.403 32 H HA -0.004 4.551 4.556 -0.001 0.000 0.298 32 H C 1.584 176.844 175.328 -0.113 0.000 1.059 32 H CA 1.236 57.063 56.048 -0.369 0.000 1.363 32 H CB -0.082 29.299 29.762 -0.634 0.000 1.410 32 H HN 0.311 nan 8.280 nan 0.000 0.528 33 W N 0.294 121.590 121.300 -0.006 0.000 2.800 33 W HA 0.051 4.710 4.660 -0.001 0.000 0.249 33 W C 1.557 178.075 176.519 -0.003 0.000 1.294 33 W CA 0.220 57.562 57.345 -0.005 0.000 1.402 33 W CB -0.464 29.038 29.460 0.071 0.000 1.126 33 W HN 0.313 nan 8.180 nan 0.000 0.652 34 L N -0.082 121.249 121.223 0.179 0.000 2.240 34 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 34 L C 2.091 179.001 176.870 0.067 0.000 1.106 34 L CA 1.240 56.162 54.840 0.136 0.000 0.793 34 L CB -0.137 41.987 42.059 0.108 0.000 0.927 34 L HN -0.162 nan 8.230 nan 0.000 0.446 35 K N -1.071 119.324 120.400 -0.009 0.000 2.287 35 K HA 0.127 4.446 4.320 -0.001 0.000 0.199 35 K C 0.271 176.825 176.600 -0.077 0.000 1.061 35 K CA 0.171 56.429 56.287 -0.048 0.000 0.976 35 K CB 0.470 32.916 32.500 -0.090 0.000 0.898 35 K HN 0.117 nan 8.250 nan 0.000 0.492 36 N N 1.029 119.635 118.700 -0.156 0.000 2.707 36 N HA 0.107 4.846 4.740 -0.001 0.000 0.235 36 N C -0.025 175.528 175.510 0.071 0.000 1.028 36 N CA -0.015 52.949 53.050 -0.143 0.000 0.906 36 N CB 1.727 39.917 38.487 -0.495 0.000 1.131 36 N HN 0.207 nan 8.380 nan 0.000 0.509 37 G N 0.513 109.362 108.800 0.081 0.000 2.744 37 G HA2 0.010 3.969 3.960 -0.001 0.000 0.211 37 G HA3 0.010 3.969 3.960 -0.001 0.000 0.211 37 G C 1.453 176.400 174.900 0.079 0.000 1.146 37 G CA 0.504 45.672 45.100 0.113 0.000 0.787 37 G HN 0.509 nan 8.290 nan 0.000 0.534 38 A N 1.452 124.309 122.820 0.062 0.000 1.896 38 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 38 A C 2.015 179.635 177.584 0.059 0.000 1.206 38 A CA 2.312 54.374 52.037 0.043 0.000 0.647 38 A CB -0.678 18.330 19.000 0.014 0.000 0.828 38 A HN 0.452 nan 8.150 nan 0.000 0.455 39 E N -0.558 119.681 120.200 0.066 0.000 2.065 39 E HA -0.210 4.139 4.350 -0.001 0.000 0.201 39 E C 1.740 178.232 176.600 -0.179 0.000 1.016 39 E CA 2.377 58.779 56.400 0.004 0.000 0.818 39 E CB -0.234 29.570 29.700 0.173 0.000 0.749 39 E HN 0.687 nan 8.360 nan 0.000 0.453 40 V N -0.951 118.744 119.914 -0.365 0.000 3.623 40 V HA 0.056 4.175 4.120 -0.001 0.000 0.271 40 V C 0.848 176.866 176.094 -0.125 0.000 1.248 40 V CA 0.207 62.275 62.300 -0.388 0.000 1.156 40 V CB -0.483 30.949 31.823 -0.652 0.000 0.870 40 V HN 0.247 nan 8.190 nan 0.000 0.453 41 H N 3.051 122.055 119.070 -0.111 0.000 2.819 41 H HA 0.426 4.981 4.556 -0.001 0.000 0.303 41 H C -0.740 174.571 175.328 -0.028 0.000 1.058 41 H CA -0.201 55.822 56.048 -0.042 0.000 1.471 41 H CB 0.724 30.477 29.762 -0.017 0.000 1.480 41 H HN 0.282 nan 8.280 nan 0.000 0.517 42 R N 3.994 124.199 120.500 -0.492 0.000 2.422 42 R HA 0.282 4.622 4.340 -0.001 0.000 0.307 42 R C -0.376 175.622 176.300 -0.503 0.000 1.004 42 R CA -0.830 55.057 56.100 -0.355 0.000 0.882 42 R CB 1.270 31.486 30.300 -0.139 0.000 1.164 42 R HN 0.761 nan 8.270 nan 0.000 0.489 43 A N 1.239 123.780 122.820 -0.465 0.000 2.592 43 A HA 0.280 4.599 4.320 -0.001 0.000 0.250 43 A C 1.408 178.908 177.584 -0.141 0.000 1.017 43 A CA 1.633 53.532 52.037 -0.230 0.000 0.794 43 A CB -0.450 18.543 19.000 -0.012 0.000 0.917 43 A HN 1.027 nan 8.150 nan 0.000 0.515 44 G N 1.476 110.213 108.800 -0.105 0.000 2.313 44 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.215 44 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.215 44 G C 0.251 175.113 174.900 -0.063 0.000 1.023 44 G CA 0.086 45.149 45.100 -0.062 0.000 0.626 44 G HN 0.855 nan 8.290 nan 0.000 0.503 45 L N 0.846 122.014 121.223 -0.091 0.000 2.439 45 L HA 0.519 4.858 4.340 -0.001 0.000 0.261 45 L C 1.168 178.014 176.870 -0.040 0.000 1.153 45 L CA -0.342 54.462 54.840 -0.059 0.000 0.808 45 L CB 0.888 42.917 42.059 -0.050 0.000 1.126 45 L HN 0.222 nan 8.230 nan 0.000 0.460 46 E N 0.382 120.574 120.200 -0.014 0.000 2.496 46 E HA 0.104 4.453 4.350 -0.001 0.000 0.200 46 E C -0.510 176.139 176.600 0.082 0.000 1.016 46 E CA -0.309 56.106 56.400 0.025 0.000 0.962 46 E CB 0.759 30.459 29.700 0.000 0.000 1.071 46 E HN 0.319 nan 8.360 nan 0.000 0.457 47 V N 2.627 122.583 119.914 0.070 0.000 2.996 47 V HA -0.215 3.904 4.120 -0.001 0.000 0.289 47 V C 0.293 176.501 176.094 0.191 0.000 1.171 47 V CA 1.087 63.460 62.300 0.122 0.000 1.298 47 V CB -0.801 31.057 31.823 0.059 0.000 0.803 47 V HN 0.195 nan 8.190 nan 0.000 0.448 48 K N 8.671 129.250 120.400 0.298 0.000 2.394 48 K HA 0.573 4.893 4.320 -0.001 0.000 0.260 48 K C -2.879 173.959 176.600 0.397 0.000 0.967 48 K CA -2.302 54.207 56.287 0.369 0.000 0.855 48 K CB 2.001 34.805 32.500 0.506 0.000 1.101 48 K HN 0.280 nan 8.250 nan 0.000 0.433 49 P HA 0.340 nan 4.420 nan 0.000 0.278 49 P C -1.423 176.176 177.300 0.498 0.000 1.238 49 P CA -0.339 63.003 63.100 0.404 0.000 0.794 49 P CB 0.463 32.392 31.700 0.382 0.000 0.955 50 F N 2.265 122.378 119.950 0.273 0.000 2.635 50 F HA 0.409 4.935 4.527 -0.001 0.000 0.314 50 F C -1.614 174.229 175.800 0.072 0.000 1.119 50 F CA -0.945 57.172 58.000 0.195 0.000 1.000 50 F CB 1.266 40.381 39.000 0.191 0.000 1.278 50 F HN 0.058 nan 8.300 nan 0.000 0.446 51 I N 5.434 125.640 120.570 -0.607 0.000 2.297 51 I HA 0.139 4.308 4.170 -0.001 0.000 0.291 51 I C 1.285 176.995 176.117 -0.678 0.000 1.033 51 I CA 0.095 61.122 61.300 -0.455 0.000 1.253 51 I CB 1.061 38.876 38.000 -0.308 0.000 1.396 51 I HN 0.841 nan 8.210 nan 0.000 0.476 52 T N 2.366 116.693 114.554 -0.378 0.000 2.812 52 T HA -0.061 4.288 4.350 -0.001 0.000 0.264 52 T C 1.005 175.633 174.700 -0.120 0.000 1.042 52 T CA 0.764 62.704 62.100 -0.266 0.000 1.140 52 T CB 0.015 68.716 68.868 -0.278 0.000 0.870 52 T HN 0.409 nan 8.240 nan 0.000 0.445 53 N N 2.260 120.908 118.700 -0.087 0.000 2.904 53 N HA 0.302 5.042 4.740 -0.001 0.000 0.257 53 N C -2.062 173.446 175.510 -0.003 0.000 1.363 53 N CA -2.315 50.743 53.050 0.013 0.000 0.856 53 N CB 1.594 40.110 38.487 0.048 0.000 1.166 53 N HN 0.150 nan 8.380 nan 0.000 0.499 54 P HA -0.130 nan 4.420 nan 0.000 0.218 54 P C 1.047 178.334 177.300 -0.021 0.000 1.149 54 P CA 0.966 64.040 63.100 -0.043 0.000 0.817 54 P CB 0.686 32.346 31.700 -0.067 0.000 0.785 55 R N 0.006 120.503 120.500 -0.006 0.000 2.075 55 R HA 0.008 4.347 4.340 -0.001 0.000 0.232 55 R C 2.534 178.813 176.300 -0.034 0.000 1.126 55 R CA 1.456 57.520 56.100 -0.060 0.000 0.963 55 R CB -0.929 29.259 30.300 -0.187 0.000 0.858 55 R HN 0.150 nan 8.270 nan 0.000 0.435 56 A N 0.676 123.505 122.820 0.015 0.000 1.969 56 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 56 A C 2.309 179.896 177.584 0.005 0.000 1.169 56 A CA 0.991 53.042 52.037 0.025 0.000 0.635 56 A CB -0.303 18.744 19.000 0.078 0.000 0.810 56 A HN 0.096 nan 8.150 nan 0.000 0.445 57 V N 0.031 119.945 119.914 -0.000 0.000 2.358 57 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 57 V C 2.467 178.555 176.094 -0.009 0.000 1.047 57 V CA 2.238 64.535 62.300 -0.005 0.000 1.035 57 V CB -0.595 31.219 31.823 -0.015 0.000 0.658 57 V HN 0.807 nan 8.190 nan 0.000 0.452 58 E N 0.088 120.277 120.200 -0.017 0.000 2.268 58 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 58 E C 1.895 178.483 176.600 -0.021 0.000 0.995 58 E CA 1.001 57.389 56.400 -0.019 0.000 0.836 58 E CB 0.068 29.751 29.700 -0.028 0.000 0.763 58 E HN 0.543 nan 8.360 nan 0.000 0.491 59 K N -0.554 119.832 120.400 -0.023 0.000 2.358 59 K HA 0.100 4.419 4.320 -0.001 0.000 0.197 59 K C 0.190 176.776 176.600 -0.023 0.000 1.025 59 K CA 0.292 56.563 56.287 -0.026 0.000 1.104 59 K CB 0.199 32.679 32.500 -0.033 0.000 0.855 59 K HN 0.150 nan 8.250 nan 0.000 0.531 60 C N 2.582 121.873 119.300 -0.016 0.000 3.727 60 C HA -0.164 4.295 4.460 -0.001 0.000 0.293 60 C C 0.171 175.147 174.990 -0.023 0.000 1.339 60 C CA 0.814 59.825 59.018 -0.011 0.000 2.150 60 C CB -2.517 25.218 27.740 -0.008 0.000 1.383 60 C HN 0.520 nan 8.230 nan 0.000 0.614 61 T N 0.211 114.747 114.554 -0.029 0.000 2.906 61 T HA 0.515 4.865 4.350 -0.001 0.000 0.295 61 T C 0.941 175.611 174.700 -0.051 0.000 1.061 61 T CA -0.029 62.035 62.100 -0.061 0.000 1.000 61 T CB 1.259 70.082 68.868 -0.075 0.000 1.103 61 T HN 0.671 nan 8.240 nan 0.000 0.486 62 R N 1.681 122.117 120.500 -0.106 0.000 2.094 62 R HA -0.052 4.287 4.340 -0.001 0.000 0.239 62 R C -0.217 176.166 176.300 0.139 0.000 1.137 62 R CA 1.895 57.990 56.100 -0.007 0.000 0.943 62 R CB -0.138 30.110 30.300 -0.086 0.000 0.850 62 R HN 0.704 nan 8.270 nan 0.000 0.433 63 Y N -4.207 116.151 120.300 0.097 0.000 2.609 63 Y HA 0.342 4.892 4.550 -0.001 0.000 0.336 63 Y C 0.373 176.320 175.900 0.079 0.000 1.129 63 Y CA -1.437 56.725 58.100 0.102 0.000 1.040 63 Y CB 0.546 39.084 38.460 0.130 0.000 1.310 63 Y HN -0.287 nan 8.280 nan 0.000 0.460 64 I N 1.051 121.840 120.570 0.364 0.000 2.185 64 I HA -0.103 4.067 4.170 -0.001 0.000 0.235 64 I C 1.073 177.401 176.117 0.351 0.000 1.069 64 I CA 1.370 62.813 61.300 0.238 0.000 1.354 64 I CB -0.590 37.496 38.000 0.144 0.000 1.093 64 I HN 0.785 nan 8.210 nan 0.000 0.411 65 D N -0.142 120.476 120.400 0.363 0.000 2.735 65 D HA 0.078 4.717 4.640 -0.001 0.000 0.267 65 D C 0.693 177.028 176.300 0.059 0.000 1.081 65 D CA 0.751 54.894 54.000 0.238 0.000 0.980 65 D CB 0.599 41.484 40.800 0.141 0.000 1.129 65 D HN 0.401 nan 8.370 nan 0.000 0.459 66 C N -0.269 118.886 119.300 -0.241 0.000 3.154 66 C HA 0.525 4.984 4.460 -0.001 0.000 0.312 66 C C -0.124 174.365 174.990 -0.834 0.000 1.349 66 C CA -1.079 57.488 59.018 -0.751 0.000 1.518 66 C CB 1.893 29.433 27.740 -0.334 0.000 1.934 66 C HN 0.110 nan 8.230 nan 0.000 0.462 67 D N 0.872 120.804 120.400 -0.781 0.000 2.426 67 D HA 0.027 4.666 4.640 -0.001 0.000 0.261 67 D C 0.822 177.111 176.300 -0.019 0.000 1.245 67 D CA 0.152 54.029 54.000 -0.204 0.000 0.917 67 D CB 0.746 41.537 40.800 -0.015 0.000 1.123 67 D HN 0.662 nan 8.370 nan 0.000 0.508 68 L N 5.305 126.568 121.223 0.066 0.000 2.131 68 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 68 L C 1.500 178.506 176.870 0.226 0.000 1.092 68 L CA 1.465 56.361 54.840 0.094 0.000 0.759 68 L CB -0.572 41.536 42.059 0.081 0.000 0.903 68 L HN 0.353 nan 8.230 nan 0.000 0.435 69 N N -0.255 118.557 118.700 0.187 0.000 2.449 69 N HA -0.014 4.725 4.740 -0.001 0.000 0.191 69 N C 0.888 176.527 175.510 0.214 0.000 1.161 69 N CA 0.448 53.634 53.050 0.227 0.000 0.863 69 N CB 0.018 38.683 38.487 0.297 0.000 0.980 69 N HN 0.357 nan 8.380 nan 0.000 0.458 70 R N -0.698 119.905 120.500 0.172 0.000 2.572 70 R HA 0.180 4.519 4.340 -0.001 0.000 0.370 70 R C 0.140 176.460 176.300 0.033 0.000 1.005 70 R CA 0.190 56.345 56.100 0.091 0.000 1.146 70 R CB 0.858 31.185 30.300 0.044 0.000 1.390 70 R HN 0.112 nan 8.270 nan 0.000 0.553 71 V N -2.569 117.385 119.914 0.067 0.000 2.988 71 V HA 0.366 4.485 4.120 -0.001 0.000 0.356 71 V C 0.136 176.102 176.094 -0.213 0.000 1.380 71 V CA -0.226 62.014 62.300 -0.100 0.000 1.184 71 V CB -0.408 31.306 31.823 -0.182 0.000 1.204 71 V HN 0.014 nan 8.190 nan 0.000 0.530 72 F N 2.345 122.213 119.950 -0.137 0.000 2.639 72 F HA 0.344 4.870 4.527 -0.002 0.000 0.300 72 F C 1.212 176.891 175.800 -0.201 0.000 1.109 72 F CA -1.150 56.778 58.000 -0.120 0.000 1.335 72 F CB 0.068 39.035 39.000 -0.056 0.000 1.014 72 F HN 0.397 nan 8.300 nan 0.000 0.537 73 D N 0.057 120.322 120.400 -0.225 0.000 2.357 73 D HA -0.035 4.604 4.640 -0.001 0.000 0.242 73 D C 1.685 177.913 176.300 -0.121 0.000 1.153 73 D CA -0.322 53.457 54.000 -0.369 0.000 0.918 73 D CB 1.385 41.854 40.800 -0.552 0.000 1.181 73 D HN 0.120 nan 8.370 nan 0.000 0.435 74 L N 0.840 122.049 121.223 -0.022 0.000 2.043 74 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 74 L C 1.965 178.833 176.870 -0.004 0.000 1.075 74 L CA 2.024 56.873 54.840 0.016 0.000 0.752 74 L CB -0.798 41.298 42.059 0.062 0.000 0.891 74 L HN 0.362 nan 8.230 nan 0.000 0.432 75 E N -0.005 120.197 120.200 0.004 0.000 2.118 75 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 75 E C 2.075 178.650 176.600 -0.041 0.000 0.992 75 E CA 1.420 57.816 56.400 -0.005 0.000 0.804 75 E CB -0.451 29.257 29.700 0.013 0.000 0.741 75 E HN 0.555 nan 8.360 nan 0.000 0.458 76 N N -0.132 118.522 118.700 -0.077 0.000 2.250 76 N HA -0.017 4.722 4.740 -0.001 0.000 0.181 76 N C 1.788 177.216 175.510 -0.137 0.000 1.017 76 N CA 0.581 53.559 53.050 -0.120 0.000 0.866 76 N CB -0.023 38.362 38.487 -0.170 0.000 0.985 76 N HN 0.181 nan 8.380 nan 0.000 0.429 77 L N 0.890 122.039 121.223 -0.123 0.000 2.093 77 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 77 L C 1.757 178.592 176.870 -0.059 0.000 1.085 77 L CA 1.073 55.851 54.840 -0.104 0.000 0.755 77 L CB -0.282 41.745 42.059 -0.052 0.000 0.904 77 L HN 0.174 nan 8.230 nan 0.000 0.435 78 S N -1.950 113.727 115.700 -0.039 0.000 2.557 78 S HA 0.068 4.538 4.470 -0.001 0.000 0.223 78 S C 0.608 175.192 174.600 -0.028 0.000 0.969 78 S CA -0.448 57.739 58.200 -0.022 0.000 0.927 78 S CB -0.071 63.125 63.200 -0.007 0.000 0.806 78 S HN 0.177 nan 8.310 nan 0.000 0.489 79 K N 2.895 123.269 120.400 -0.044 0.000 2.401 79 K HA 0.052 4.371 4.320 -0.001 0.000 0.278 79 K C 0.722 177.299 176.600 -0.038 0.000 1.018 79 K CA -0.192 56.070 56.287 -0.041 0.000 0.981 79 K CB 0.488 32.954 32.500 -0.056 0.000 0.933 79 K HN 0.606 nan 8.250 nan 0.000 0.477 83 E N 0.702 120.903 120.200 0.002 0.000 2.130 83 E HA -0.183 4.166 4.350 -0.001 0.000 0.196 83 E C 0.269 176.875 176.600 0.011 0.000 0.998 83 E CA 1.603 58.008 56.400 0.008 0.000 0.806 83 E CB -0.169 29.535 29.700 0.006 0.000 0.738 83 E HN 0.623 nan 8.360 nan 0.000 0.459 84 D N 0.221 120.625 120.400 0.007 0.000 2.340 84 D HA 0.047 4.687 4.640 -0.001 0.000 0.217 84 D C 0.002 176.307 176.300 0.007 0.000 1.081 84 D CA -0.099 53.906 54.000 0.010 0.000 0.842 84 D CB 0.186 40.990 40.800 0.007 0.000 0.934 84 D HN 0.026 nan 8.370 nan 0.000 0.511 85 L N 2.103 123.327 121.223 0.002 0.000 2.416 85 L HA 0.251 4.590 4.340 -0.001 0.000 0.272 85 L C -2.220 174.650 176.870 -0.000 0.000 1.161 85 L CA -1.271 53.563 54.840 -0.011 0.000 0.845 85 L CB 0.416 42.460 42.059 -0.024 0.000 1.119 85 L HN -0.271 nan 8.230 nan 0.000 0.464 86 P HA -0.060 nan 4.420 nan 0.000 0.265 86 P C -0.087 177.217 177.300 0.007 0.000 1.193 86 P CA 0.198 63.302 63.100 0.007 0.000 0.765 86 P CB 0.223 31.900 31.700 -0.038 0.000 0.823 87 Y N 3.704 123.993 120.300 -0.019 0.000 2.114 87 Y HA -0.316 4.234 4.550 -0.001 0.000 0.282 87 Y C 1.828 177.708 175.900 -0.032 0.000 1.165 87 Y CA 2.040 60.130 58.100 -0.016 0.000 1.148 87 Y CB -0.538 37.925 38.460 0.005 0.000 0.972 87 Y HN 0.354 nan 8.280 nan 0.000 0.504 88 E N -0.279 119.760 120.200 -0.268 0.000 2.219 88 E HA -0.164 4.186 4.350 -0.001 0.000 0.198 88 E C 2.224 178.602 176.600 -0.370 0.000 0.998 88 E CA 1.415 57.606 56.400 -0.347 0.000 0.818 88 E CB -0.412 29.219 29.700 -0.115 0.000 0.741 88 E HN 0.442 nan 8.360 nan 0.000 0.477 89 V N 0.219 119.957 119.914 -0.293 0.000 2.427 89 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 89 V C 2.333 178.246 176.094 -0.302 0.000 1.051 89 V CA 1.927 64.059 62.300 -0.280 0.000 1.048 89 V CB -0.382 31.329 31.823 -0.186 0.000 0.666 89 V HN 0.191 nan 8.190 nan 0.000 0.456 90 R N 0.374 120.689 120.500 -0.307 0.000 2.075 90 R HA -0.180 4.159 4.340 -0.001 0.000 0.232 90 R C 2.434 178.545 176.300 -0.315 0.000 1.126 90 R CA 1.549 57.492 56.100 -0.262 0.000 0.963 90 R CB -0.242 29.939 30.300 -0.198 0.000 0.858 90 R HN 0.309 nan 8.270 nan 0.000 0.435 91 R N 0.577 120.768 120.500 -0.516 0.000 2.152 91 R HA 0.025 4.364 4.340 -0.001 0.000 0.232 91 R C 1.791 177.964 176.300 -0.212 0.000 1.117 91 R CA 1.687 57.566 56.100 -0.368 0.000 0.981 91 R CB -0.608 29.385 30.300 -0.511 0.000 0.870 91 R HN 0.362 nan 8.270 nan 0.000 0.451 92 A N 0.158 122.762 122.820 -0.360 0.000 1.969 92 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 92 A C 1.948 179.328 177.584 -0.340 0.000 1.169 92 A CA 1.259 52.937 52.037 -0.598 0.000 0.635 92 A CB -0.336 17.931 19.000 -1.222 0.000 0.810 92 A HN 0.513 nan 8.150 nan 0.000 0.445 93 Q N -0.336 119.326 119.800 -0.230 0.000 2.123 93 Q HA -0.170 4.169 4.340 -0.001 0.000 0.199 93 Q C 1.841 177.850 176.000 0.015 0.000 0.966 93 Q CA 1.468 57.214 55.803 -0.095 0.000 0.845 93 Q CB -0.193 28.489 28.738 -0.093 0.000 0.907 93 Q HN 0.778 nan 8.270 nan 0.000 0.439 94 E N 0.909 121.110 120.200 0.002 0.000 2.047 94 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 94 E C 2.033 178.728 176.600 0.158 0.000 0.987 94 E CA 0.910 57.351 56.400 0.068 0.000 0.799 94 E CB -0.144 29.587 29.700 0.052 0.000 0.752 94 E HN 0.319 nan 8.360 nan 0.000 0.449 95 I N 1.625 122.310 120.570 0.192 0.000 2.163 95 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 95 I C 2.406 178.719 176.117 0.327 0.000 1.085 95 I CA 1.153 62.626 61.300 0.288 0.000 1.347 95 I CB -0.296 37.909 38.000 0.342 0.000 1.044 95 I HN 0.110 nan 8.210 nan 0.000 0.408 96 N N 0.270 119.146 118.700 0.293 0.000 2.142 96 N HA -0.274 4.465 4.740 -0.001 0.000 0.186 96 N C 2.040 177.636 175.510 0.143 0.000 1.023 96 N CA 1.378 54.573 53.050 0.242 0.000 0.852 96 N CB -0.290 38.313 38.487 0.193 0.000 0.998 96 N HN 0.335 nan 8.380 nan 0.000 0.424 97 H N -0.125 118.968 119.070 0.038 0.000 2.489 97 H HA -0.036 4.519 4.556 -0.001 0.000 0.295 97 H C 1.457 176.745 175.328 -0.067 0.000 1.082 97 H CA 1.103 57.147 56.048 -0.007 0.000 1.295 97 H CB 0.163 29.919 29.762 -0.009 0.000 1.380 97 H HN 0.296 nan 8.280 nan 0.000 0.548 98 L N -1.449 119.748 121.223 -0.043 0.000 2.425 98 L HA 0.041 4.381 4.340 -0.001 0.000 0.215 98 L C 1.146 177.577 176.870 -0.732 0.000 1.065 98 L CA 0.180 54.794 54.840 -0.377 0.000 0.842 98 L CB 0.102 41.853 42.059 -0.514 0.000 1.033 98 L HN 0.059 nan 8.230 nan 0.000 0.474 99 F N -0.860 118.963 119.950 -0.212 0.000 2.706 99 F HA 0.349 4.875 4.527 -0.002 0.000 0.313 99 F C 1.380 177.155 175.800 -0.042 0.000 1.096 99 F CA -0.161 57.617 58.000 -0.371 0.000 1.219 99 F CB 0.385 39.106 39.000 -0.465 0.000 1.051 99 F HN -0.093 nan 8.300 nan 0.000 0.568 100 G N -0.104 108.771 108.800 0.125 0.000 3.310 100 G HA2 0.370 4.329 3.960 -0.001 0.000 0.176 100 G HA3 0.370 4.329 3.960 -0.001 0.000 0.176 100 G C -2.576 172.358 174.900 0.057 0.000 1.307 100 G CA -1.043 44.128 45.100 0.118 0.000 0.935 100 G HN -0.256 nan 8.290 nan 0.000 0.628 101 P HA 0.167 nan 4.420 nan 0.000 0.267 101 P C -0.362 176.969 177.300 0.053 0.000 1.205 101 P CA 0.007 63.126 63.100 0.033 0.000 0.765 101 P CB 0.628 32.333 31.700 0.008 0.000 0.828 102 K N 3.935 124.381 120.400 0.077 0.000 2.491 102 K HA -0.079 4.240 4.320 -0.001 0.000 0.279 102 K C 0.149 176.776 176.600 0.044 0.000 1.026 102 K CA 0.342 56.674 56.287 0.075 0.000 1.070 102 K CB -0.391 32.176 32.500 0.112 0.000 0.887 102 K HN 0.428 nan 8.250 nan 0.000 0.481 103 N N 0.994 119.709 118.700 0.024 0.000 2.882 103 N HA -0.171 4.569 4.740 -0.001 0.000 0.249 103 N C -1.238 174.271 175.510 -0.002 0.000 1.079 103 N CA 1.374 54.428 53.050 0.007 0.000 0.800 103 N CB -1.606 36.893 38.487 0.020 0.000 1.124 103 N HN 0.707 nan 8.380 nan 0.000 0.557 104 S N -1.889 113.810 115.700 -0.003 0.000 2.634 104 S HA 0.531 5.000 4.470 -0.001 0.000 0.296 104 S C 0.649 175.238 174.600 -0.018 0.000 1.104 104 S CA -0.703 57.492 58.200 -0.009 0.000 0.920 104 S CB 2.328 65.527 63.200 -0.002 0.000 1.111 104 S HN -0.084 nan 8.310 nan 0.000 0.493 105 D N 0.866 121.253 120.400 -0.022 0.000 2.228 105 D HA -0.093 4.547 4.640 -0.001 0.000 0.203 105 D C 0.507 176.793 176.300 -0.024 0.000 0.988 105 D CA 1.235 55.218 54.000 -0.029 0.000 0.864 105 D CB -0.147 40.638 40.800 -0.026 0.000 0.928 105 D HN 0.614 nan 8.370 nan 0.000 0.469 106 D N 0.315 120.707 120.400 -0.013 0.000 2.349 106 D HA 0.076 4.715 4.640 -0.001 0.000 0.224 106 D C 0.508 176.827 176.300 0.033 0.000 1.029 106 D CA 0.064 54.062 54.000 -0.004 0.000 0.879 106 D CB 0.023 40.817 40.800 -0.009 0.000 0.906 106 D HN 0.050 nan 8.370 nan 0.000 0.528 107 A N 0.577 123.417 122.820 0.033 0.000 2.477 107 A HA 0.043 4.362 4.320 -0.001 0.000 0.246 107 A C -0.196 177.465 177.584 0.127 0.000 1.078 107 A CA -0.261 51.828 52.037 0.086 0.000 0.770 107 A CB -0.017 19.005 19.000 0.037 0.000 1.011 107 A HN 0.024 nan 8.150 nan 0.000 0.494 108 Y N 1.630 121.941 120.300 0.019 0.000 2.903 108 Y HA -0.107 4.442 4.550 -0.002 0.000 0.338 108 Y C 1.527 177.419 175.900 -0.013 0.000 1.265 108 Y CA 0.812 58.929 58.100 0.029 0.000 1.532 108 Y CB 0.397 38.912 38.460 0.091 0.000 1.293 108 Y HN 0.827 nan 8.280 nan 0.000 0.609 109 D N 1.555 121.945 120.400 -0.017 0.000 2.077 109 D HA -0.062 4.577 4.640 -0.001 0.000 0.196 109 D C -0.258 176.108 176.300 0.111 0.000 0.986 109 D CA 1.433 55.457 54.000 0.039 0.000 0.829 109 D CB 0.117 40.923 40.800 0.010 0.000 0.983 109 D HN 0.153 nan 8.370 nan 0.000 0.453 110 V N 1.472 121.404 119.914 0.031 0.000 2.525 110 V HA 0.302 4.421 4.120 -0.001 0.000 0.299 110 V C -0.295 175.665 176.094 -0.223 0.000 1.034 110 V CA -0.704 61.536 62.300 -0.100 0.000 0.863 110 V CB 2.669 34.381 31.823 -0.185 0.000 0.999 110 V HN -0.202 nan 8.190 nan 0.000 0.423 111 V N 5.481 125.188 119.914 -0.345 0.000 2.444 111 V HA 0.544 4.663 4.120 -0.001 0.000 0.294 111 V C -0.743 175.066 176.094 -0.475 0.000 1.022 111 V CA -0.479 61.532 62.300 -0.481 0.000 0.850 111 V CB 1.677 33.080 31.823 -0.701 0.000 0.992 111 V HN 0.667 nan 8.190 nan 0.000 0.426 112 F N 2.727 122.587 119.950 -0.149 0.000 2.404 112 F HA 0.534 5.060 4.527 -0.000 0.000 0.339 112 F C 0.281 176.088 175.800 0.011 0.000 1.105 112 F CA -0.562 57.432 58.000 -0.009 0.000 1.087 112 F CB 1.338 40.368 39.000 0.051 0.000 1.143 112 F HN 0.406 nan 8.300 nan 0.000 0.491 113 D N 3.061 123.643 120.400 0.304 0.000 2.471 113 D HA 0.392 5.032 4.640 -0.001 0.000 0.245 113 D C -1.313 175.212 176.300 0.375 0.000 1.116 113 D CA -0.428 53.779 54.000 0.344 0.000 0.853 113 D CB 0.968 41.999 40.800 0.385 0.000 1.123 113 D HN 0.115 nan 8.370 nan 0.000 0.540 114 L N 4.663 126.013 121.223 0.212 0.000 2.305 114 L HA 0.405 4.745 4.340 -0.001 0.000 0.281 114 L C 0.163 176.963 176.870 -0.117 0.000 1.085 114 L CA -0.029 54.898 54.840 0.146 0.000 0.813 114 L CB 0.799 42.946 42.059 0.145 0.000 1.157 114 L HN 0.464 nan 8.230 nan 0.000 0.436 115 H N 2.006 121.207 119.070 0.220 0.000 2.930 115 H HA 0.436 4.991 4.556 -0.001 0.000 0.371 115 H C -0.918 174.533 175.328 0.206 0.000 1.169 115 H CA -0.764 55.428 56.048 0.239 0.000 1.157 115 H CB 2.076 32.008 29.762 0.284 0.000 1.789 115 H HN 0.536 nan 8.280 nan 0.000 0.547 116 N N -0.174 118.718 118.700 0.320 0.000 2.362 116 N HA 0.387 5.126 4.740 -0.001 0.000 0.299 116 N C -0.816 174.870 175.510 0.293 0.000 1.170 116 N CA -0.487 52.713 53.050 0.250 0.000 0.825 116 N CB 2.527 41.141 38.487 0.211 0.000 1.299 116 N HN 0.394 nan 8.380 nan 0.000 0.502 117 T N -1.263 113.398 114.554 0.178 0.000 2.916 117 T HA 0.226 4.575 4.350 -0.001 0.000 0.298 117 T C 0.820 175.506 174.700 -0.023 0.000 1.031 117 T CA -0.658 61.525 62.100 0.138 0.000 0.993 117 T CB 0.924 69.900 68.868 0.179 0.000 1.045 117 T HN 0.629 nan 8.240 nan 0.000 0.454 118 T N 1.409 115.878 114.554 -0.141 0.000 3.113 118 T HA 0.130 4.479 4.350 -0.001 0.000 0.263 118 T C 0.883 175.542 174.700 -0.068 0.000 1.143 118 T CA 0.126 62.119 62.100 -0.179 0.000 1.090 118 T CB -0.154 68.572 68.868 -0.236 0.000 0.922 118 T HN 0.408 nan 8.240 nan 0.000 0.521 119 S N 2.287 117.966 115.700 -0.035 0.000 2.601 119 S HA 0.444 4.913 4.470 -0.001 0.000 0.271 119 S C 0.195 174.751 174.600 -0.073 0.000 1.305 119 S CA -0.770 57.399 58.200 -0.052 0.000 1.022 119 S CB 0.922 64.079 63.200 -0.073 0.000 0.940 119 S HN 0.577 nan 8.310 nan 0.000 0.525 123 C N 0.905 120.202 119.300 -0.006 0.000 2.648 123 C HA 0.661 5.120 4.460 -0.001 0.000 0.419 123 C C 0.525 175.493 174.990 -0.036 0.000 1.352 123 C CA 0.399 59.406 59.018 -0.018 0.000 1.816 123 C CB -0.379 27.330 27.740 -0.051 0.000 2.598 123 C HN 0.631 nan 8.230 nan 0.000 0.598 124 T N 4.864 119.427 114.554 0.016 0.000 2.928 124 T HA 0.482 4.831 4.350 -0.001 0.000 0.296 124 T C -0.681 174.039 174.700 0.034 0.000 1.000 124 T CA -0.325 61.805 62.100 0.051 0.000 0.989 124 T CB 0.811 69.799 68.868 0.200 0.000 1.005 124 T HN 0.398 nan 8.240 nan 0.000 0.442 125 L N 3.786 124.991 121.223 -0.030 0.000 2.309 125 L HA 0.592 4.931 4.340 -0.001 0.000 0.282 125 L C -0.377 176.600 176.870 0.179 0.000 1.036 125 L CA -1.139 53.611 54.840 -0.150 0.000 0.806 125 L CB 1.135 42.744 42.059 -0.751 0.000 1.220 125 L HN 0.416 nan 8.230 nan 0.000 0.429 126 I N 4.417 125.161 120.570 0.289 0.000 2.321 126 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 126 I C -0.357 176.049 176.117 0.482 0.000 0.998 126 I CA -0.503 61.044 61.300 0.412 0.000 1.227 126 I CB 1.549 39.770 38.000 0.368 0.000 1.368 126 I HN 0.344 nan 8.210 nan 0.000 0.466 127 L N 5.851 127.303 121.223 0.382 0.000 2.313 127 L HA 0.673 5.012 4.340 -0.001 0.000 0.283 127 L C 0.776 177.698 176.870 0.087 0.000 1.013 127 L CA 0.251 55.210 54.840 0.198 0.000 0.816 127 L CB 1.689 43.789 42.059 0.069 0.000 1.236 127 L HN 0.665 nan 8.230 nan 0.000 0.419 128 G N 2.414 111.249 108.800 0.057 0.000 2.921 128 G HA2 0.032 3.991 3.960 -0.001 0.000 0.213 128 G HA3 0.032 3.991 3.960 -0.001 0.000 0.213 128 G C -0.185 174.720 174.900 0.009 0.000 1.143 128 G CA 0.043 45.168 45.100 0.042 0.000 0.764 128 G HN 0.551 nan 8.290 nan 0.000 0.542 129 D N 0.515 120.903 120.400 -0.020 0.000 2.440 129 D HA 0.210 4.849 4.640 -0.001 0.000 0.252 129 D C 1.453 177.721 176.300 -0.053 0.000 1.180 129 D CA -0.278 53.705 54.000 -0.029 0.000 0.894 129 D CB 1.435 42.223 40.800 -0.019 0.000 1.111 129 D HN 0.050 nan 8.370 nan 0.000 0.544 130 S N 1.437 117.111 115.700 -0.044 0.000 2.595 130 S HA 0.011 4.480 4.470 -0.001 0.000 0.235 130 S C 1.454 176.023 174.600 -0.050 0.000 0.974 130 S CA 0.583 58.753 58.200 -0.051 0.000 0.942 130 S CB 0.186 63.362 63.200 -0.040 0.000 0.766 130 S HN 0.418 nan 8.310 nan 0.000 0.536 131 G N 0.765 109.540 108.800 -0.041 0.000 3.377 131 G HA2 0.159 4.118 3.960 -0.001 0.000 0.257 131 G HA3 0.159 4.118 3.960 -0.001 0.000 0.257 131 G C 0.078 174.966 174.900 -0.020 0.000 1.038 131 G CA -0.582 44.500 45.100 -0.030 0.000 0.809 131 G HN 0.412 nan 8.290 nan 0.000 0.526 132 N N 1.773 120.455 118.700 -0.029 0.000 2.421 132 N HA 0.045 4.784 4.740 -0.001 0.000 0.260 132 N C 0.309 175.804 175.510 -0.025 0.000 1.173 132 N CA -0.136 52.919 53.050 0.007 0.000 0.960 132 N CB 0.679 39.180 38.487 0.024 0.000 1.273 132 N HN 0.107 nan 8.380 nan 0.000 0.497 133 D N 2.352 122.760 120.400 0.015 0.000 2.144 133 D HA -0.199 4.440 4.640 -0.001 0.000 0.199 133 D C 1.374 177.654 176.300 -0.034 0.000 0.984 133 D CA 0.974 54.970 54.000 -0.006 0.000 0.834 133 D CB 0.017 40.843 40.800 0.044 0.000 0.955 133 D HN 0.543 nan 8.370 nan 0.000 0.465 134 F N 1.717 121.580 119.950 -0.145 0.000 2.102 134 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 134 F C 2.228 177.823 175.800 -0.343 0.000 1.105 134 F CA 1.153 58.980 58.000 -0.289 0.000 1.239 134 F CB -0.369 38.372 39.000 -0.432 0.000 0.991 134 F HN -0.155 nan 8.300 nan 0.000 0.474 135 L N -0.231 120.801 121.223 -0.317 0.000 2.093 135 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 135 L C 2.450 178.883 176.870 -0.729 0.000 1.085 135 L CA 1.059 55.555 54.840 -0.573 0.000 0.755 135 L CB -0.626 41.143 42.059 -0.484 0.000 0.904 135 L HN 0.179 nan 8.230 nan 0.000 0.435 136 I N -1.121 119.159 120.570 -0.484 0.000 2.286 136 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 136 I C 1.718 177.672 176.117 -0.271 0.000 1.115 136 I CA 0.702 61.790 61.300 -0.352 0.000 1.392 136 I CB -0.226 37.654 38.000 -0.200 0.000 1.065 136 I HN 0.338 nan 8.210 nan 0.000 0.418 140 H N -0.302 118.766 119.070 -0.003 0.000 2.353 140 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 140 H C 2.245 177.564 175.328 -0.016 0.000 1.090 140 H CA 2.713 58.752 56.048 -0.016 0.000 1.327 140 H CB -0.271 29.483 29.762 -0.013 0.000 1.383 140 H HN 0.263 nan 8.280 nan 0.000 0.508 141 Y N 0.565 120.799 120.300 -0.111 0.000 2.097 141 Y HA -0.215 4.334 4.550 -0.001 0.000 0.282 141 Y C 2.289 178.096 175.900 -0.154 0.000 1.152 141 Y CA 2.140 60.191 58.100 -0.082 0.000 1.136 141 Y CB -0.406 38.026 38.460 -0.048 0.000 0.975 141 Y HN 0.251 nan 8.280 nan 0.000 0.498 142 I N 0.142 120.692 120.570 -0.035 0.000 2.163 142 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 142 I C 2.327 178.300 176.117 -0.240 0.000 1.085 142 I CA 1.790 63.024 61.300 -0.109 0.000 1.347 142 I CB -0.474 37.480 38.000 -0.077 0.000 1.044 142 I HN 0.182 nan 8.210 nan 0.000 0.408 143 K N 0.229 120.490 120.400 -0.230 0.000 2.063 143 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 143 K C 2.104 178.523 176.600 -0.301 0.000 1.048 143 K CA 2.027 58.168 56.287 -0.243 0.000 0.928 143 K CB -0.351 32.021 32.500 -0.214 0.000 0.713 143 K HN 0.312 nan 8.250 nan 0.000 0.442 144 T N 0.982 115.294 114.554 -0.404 0.000 2.746 144 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 144 T C 1.429 175.897 174.700 -0.387 0.000 1.039 144 T CA 0.681 62.546 62.100 -0.392 0.000 1.142 144 T CB -0.221 68.384 68.868 -0.438 0.000 0.866 144 T HN 0.232 nan 8.240 nan 0.000 0.444 148 P HA 0.206 nan 4.420 nan 0.000 0.253 148 P C -0.113 177.146 177.300 -0.068 0.000 1.281 148 P CA 0.124 63.184 63.100 -0.067 0.000 0.792 148 P CB -0.112 31.558 31.700 -0.049 0.000 1.193 149 L N 2.714 123.895 121.223 -0.071 0.000 2.456 149 L HA 0.194 4.533 4.340 -0.001 0.000 0.272 149 L C -1.597 175.217 176.870 -0.093 0.000 1.189 149 L CA -1.671 53.128 54.840 -0.068 0.000 0.846 149 L CB 0.125 42.150 42.059 -0.056 0.000 1.111 149 L HN -0.009 nan 8.230 nan 0.000 0.475 150 P HA 0.046 nan 4.420 nan 0.000 0.275 150 P C -0.943 176.253 177.300 -0.174 0.000 1.228 150 P CA -0.404 62.608 63.100 -0.148 0.000 0.786 150 P CB 1.185 32.791 31.700 -0.156 0.000 0.927 151 C N 2.798 121.965 119.300 -0.222 0.000 3.296 151 C HA 0.337 4.797 4.460 -0.001 0.000 0.317 151 C C 0.083 174.902 174.990 -0.285 0.000 1.040 151 C CA -0.116 58.768 59.018 -0.222 0.000 1.352 151 C CB -0.739 26.897 27.740 -0.173 0.000 1.797 151 C HN 0.635 nan 8.230 nan 0.000 0.552 152 S N 2.119 117.532 115.700 -0.478 0.000 2.645 152 S HA 0.718 5.188 4.470 -0.001 0.000 0.266 152 S C -0.327 174.088 174.600 -0.309 0.000 1.258 152 S CA -0.607 57.213 58.200 -0.634 0.000 0.990 152 S CB 1.497 63.608 63.200 -1.815 0.000 0.967 152 S HN 0.635 nan 8.310 nan 0.000 0.556 153 V N 2.034 121.911 119.914 -0.062 0.000 2.444 153 V HA 0.297 4.417 4.120 -0.001 0.000 0.294 153 V C -1.397 174.975 176.094 0.464 0.000 1.022 153 V CA -0.695 61.733 62.300 0.213 0.000 0.850 153 V CB 0.979 32.946 31.823 0.240 0.000 0.992 153 V HN 0.819 nan 8.190 nan 0.000 0.426 154 Y N 6.233 126.746 120.300 0.354 0.000 2.385 154 Y HA 0.673 5.222 4.550 -0.001 0.000 0.341 154 Y C -0.576 175.502 175.900 0.297 0.000 0.965 154 Y CA -1.273 57.064 58.100 0.395 0.000 1.180 154 Y CB 1.451 40.132 38.460 0.368 0.000 1.139 154 Y HN 0.632 nan 8.280 nan 0.000 0.502 155 L N 7.517 128.783 121.223 0.071 0.000 2.289 155 L HA 0.615 4.954 4.340 -0.001 0.000 0.285 155 L C -1.275 175.471 176.870 -0.207 0.000 1.049 155 L CA -0.278 54.545 54.840 -0.029 0.000 0.804 155 L CB 0.732 42.803 42.059 0.020 0.000 1.195 155 L HN 0.567 nan 8.230 nan 0.000 0.428 156 I N 5.287 125.776 120.570 -0.136 0.000 2.362 156 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 156 I C 0.495 176.613 176.117 0.002 0.000 0.994 156 I CA -0.333 60.907 61.300 -0.101 0.000 1.158 156 I CB 1.549 39.519 38.000 -0.050 0.000 1.315 156 I HN 0.680 nan 8.210 nan 0.000 0.451 157 E N 2.959 123.192 120.200 0.055 0.000 2.206 157 E HA 0.060 4.410 4.350 -0.001 0.000 0.195 157 E C 0.020 176.630 176.600 0.016 0.000 0.935 157 E CA 0.477 56.886 56.400 0.014 0.000 0.875 157 E CB 0.171 29.846 29.700 -0.042 0.000 0.841 157 E HN 0.541 nan 8.360 nan 0.000 0.477 158 H N 1.541 120.599 119.070 -0.020 0.000 3.034 158 H HA -0.001 4.555 4.556 -0.001 0.000 0.324 158 H C -1.571 173.745 175.328 -0.020 0.000 1.015 158 H CA -0.837 55.198 56.048 -0.021 0.000 1.429 158 H CB 0.228 29.984 29.762 -0.010 0.000 1.429 158 H HN -0.018 nan 8.280 nan 0.000 0.585 159 P HA -0.204 nan 4.420 nan 0.000 0.217 159 P C 1.538 178.822 177.300 -0.026 0.000 1.150 159 P CA 1.845 64.925 63.100 -0.033 0.000 0.832 159 P CB 0.210 31.816 31.700 -0.157 0.000 0.787 160 S N 1.095 116.770 115.700 -0.041 0.000 2.377 160 S HA -0.208 4.262 4.470 -0.001 0.000 0.224 160 S C 1.452 176.195 174.600 0.240 0.000 1.042 160 S CA 1.967 60.195 58.200 0.048 0.000 1.086 160 S CB -2.001 61.225 63.200 0.043 0.000 0.995 160 S HN 0.067 nan 8.310 nan 0.000 0.428 161 L N 1.684 122.997 121.223 0.150 0.000 2.713 161 L HA 0.442 4.781 4.340 -0.001 0.000 0.245 161 L C 1.354 178.321 176.870 0.162 0.000 1.169 161 L CA 0.530 55.450 54.840 0.134 0.000 0.962 161 L CB -1.372 40.725 42.059 0.063 0.000 1.161 161 L HN 0.709 nan 8.230 nan 0.000 0.427 162 K N -1.666 118.869 120.400 0.226 0.000 2.645 162 K HA 0.015 4.335 4.320 -0.001 0.000 0.203 162 K C 1.545 178.287 176.600 0.236 0.000 1.653 162 K CA 0.130 56.533 56.287 0.194 0.000 1.138 162 K CB -0.577 32.009 32.500 0.143 0.000 1.515 162 K HN 0.087 nan 8.250 nan 0.000 0.592 163 Y N 1.369 121.707 120.300 0.064 0.000 2.509 163 Y HA 0.389 4.938 4.550 -0.002 0.000 0.293 163 Y C 1.461 177.420 175.900 0.098 0.000 1.133 163 Y CA 0.188 58.328 58.100 0.066 0.000 1.283 163 Y CB -0.266 38.225 38.460 0.053 0.000 1.001 163 Y HN 0.110 nan 8.280 nan 0.000 0.555 164 A N 0.806 123.465 122.820 -0.268 0.000 2.460 164 A HA 0.269 4.588 4.320 -0.001 0.000 0.258 164 A C 0.837 178.450 177.584 0.049 0.000 1.300 164 A CA 0.176 52.044 52.037 -0.282 0.000 0.913 164 A CB -1.231 17.556 19.000 -0.356 0.000 1.031 164 A HN 0.421 nan 8.150 nan 0.000 0.512 165 T N -3.412 111.175 114.554 0.056 0.000 2.904 165 T HA 0.295 4.644 4.350 -0.001 0.000 0.290 165 T C 1.186 175.773 174.700 -0.188 0.000 1.018 165 T CA 0.467 62.589 62.100 0.036 0.000 1.075 165 T CB 0.964 69.865 68.868 0.055 0.000 0.986 165 T HN 0.103 nan 8.240 nan 0.000 0.523 166 T N 1.414 115.753 114.554 -0.358 0.000 2.759 166 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 166 T C 2.023 176.434 174.700 -0.481 0.000 1.042 166 T CA 1.658 63.170 62.100 -0.980 0.000 1.140 166 T CB -0.299 68.327 68.868 -0.403 0.000 0.864 166 T HN 0.822 nan 8.240 nan 0.000 0.455 167 R N 1.829 122.242 120.500 -0.146 0.000 2.235 167 R HA 0.063 4.402 4.340 -0.001 0.000 0.213 167 R C 2.301 178.542 176.300 -0.099 0.000 1.059 167 R CA 1.289 57.335 56.100 -0.091 0.000 0.997 167 R CB -0.650 29.656 30.300 0.010 0.000 0.884 167 R HN 0.448 nan 8.270 nan 0.000 0.462 168 S N 1.868 117.514 115.700 -0.091 0.000 2.547 168 S HA -0.079 4.390 4.470 -0.001 0.000 0.235 168 S C 2.016 176.609 174.600 -0.010 0.000 0.980 168 S CA 0.766 58.950 58.200 -0.026 0.000 0.941 168 S CB -0.662 62.551 63.200 0.022 0.000 0.763 168 S HN 0.610 nan 8.310 nan 0.000 0.532 169 I N -0.457 120.097 120.570 -0.027 0.000 2.439 169 I HA 0.228 4.397 4.170 -0.001 0.000 0.251 169 I C 1.469 177.604 176.117 0.030 0.000 1.139 169 I CA 0.270 61.600 61.300 0.050 0.000 1.438 169 I CB -1.006 37.071 38.000 0.129 0.000 1.085 169 I HN 0.321 nan 8.210 nan 0.000 0.427 170 A N 1.753 124.561 122.820 -0.020 0.000 2.310 170 A HA 0.206 4.525 4.320 -0.001 0.000 0.260 170 A C 1.397 178.940 177.584 -0.067 0.000 1.112 170 A CA -0.149 51.883 52.037 -0.009 0.000 0.804 170 A CB 0.313 19.283 19.000 -0.050 0.000 1.081 170 A HN 0.298 nan 8.150 nan 0.000 0.499 171 K N -1.168 119.168 120.400 -0.107 0.000 2.031 171 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 171 K C -0.651 175.642 176.600 -0.513 0.000 1.049 171 K CA 1.350 57.449 56.287 -0.313 0.000 0.939 171 K CB -0.130 32.167 32.500 -0.337 0.000 0.717 171 K HN 0.624 nan 8.250 nan 0.000 0.438 172 Y N 1.071 121.326 120.300 -0.075 0.000 2.575 172 Y HA 0.283 4.833 4.550 -0.000 0.000 0.326 172 Y C -2.526 173.321 175.900 -0.088 0.000 0.979 172 Y CA -3.072 54.993 58.100 -0.059 0.000 1.286 172 Y CB 1.148 39.596 38.460 -0.020 0.000 1.093 172 Y HN -0.028 nan 8.280 nan 0.000 0.501 173 P HA 0.306 nan 4.420 nan 0.000 0.284 173 P C -0.932 176.412 177.300 0.073 0.000 1.253 173 P CA -0.312 62.791 63.100 0.004 0.000 0.800 173 P CB 1.594 33.303 31.700 0.014 0.000 0.961 174 V N 2.798 122.744 119.914 0.053 0.000 2.569 174 V HA 0.600 4.719 4.120 -0.001 0.000 0.301 174 V C 0.379 176.631 176.094 0.264 0.000 1.044 174 V CA -0.592 61.838 62.300 0.217 0.000 0.874 174 V CB 2.033 33.986 31.823 0.218 0.000 1.002 174 V HN 0.699 nan 8.190 nan 0.000 0.424 175 G N 4.910 113.888 108.800 0.296 0.000 2.335 175 G HA2 0.719 4.678 3.960 -0.001 0.000 0.316 175 G HA3 0.719 4.678 3.960 -0.001 0.000 0.316 175 G C -0.744 174.323 174.900 0.277 0.000 1.129 175 G CA -0.414 44.867 45.100 0.302 0.000 0.899 175 G HN 0.610 nan 8.290 nan 0.000 0.448 176 I N 1.631 122.384 120.570 0.305 0.000 2.362 176 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 176 I C -0.475 175.799 176.117 0.261 0.000 0.994 176 I CA -0.677 60.752 61.300 0.214 0.000 1.158 176 I CB 2.081 40.183 38.000 0.171 0.000 1.315 176 I HN 0.416 nan 8.210 nan 0.000 0.451 177 E N 6.046 126.367 120.200 0.202 0.000 2.234 177 E HA 0.620 4.969 4.350 -0.001 0.000 0.266 177 E C -1.769 174.915 176.600 0.141 0.000 0.877 177 E CA -0.549 55.982 56.400 0.219 0.000 0.758 177 E CB 1.953 31.782 29.700 0.216 0.000 1.170 177 E HN 0.283 nan 8.360 nan 0.000 0.415 178 V N 3.569 123.567 119.914 0.139 0.000 2.569 178 V HA 0.908 5.028 4.120 -0.001 0.000 0.301 178 V C 0.189 176.328 176.094 0.075 0.000 1.044 178 V CA -0.208 62.144 62.300 0.087 0.000 0.874 178 V CB 1.601 33.468 31.823 0.073 0.000 1.002 178 V HN 0.742 nan 8.190 nan 0.000 0.424 179 G N 4.433 113.260 108.800 0.045 0.000 2.725 179 G HA2 0.847 4.806 3.960 -0.001 0.000 0.288 179 G HA3 0.847 4.806 3.960 -0.001 0.000 0.288 179 G C -3.322 171.582 174.900 0.006 0.000 1.399 179 G CA -1.450 43.661 45.100 0.019 0.000 0.859 179 G HN 0.492 nan 8.290 nan 0.000 0.479 180 P HA 0.334 nan 4.420 nan 0.000 0.292 180 P C -1.267 176.011 177.300 -0.038 0.000 1.287 180 P CA -0.275 62.807 63.100 -0.030 0.000 0.800 180 P CB 1.966 33.645 31.700 -0.035 0.000 0.945 181 Q N 4.068 123.831 119.800 -0.061 0.000 2.309 181 Q HA 0.405 4.744 4.340 -0.001 0.000 0.254 181 Q C -2.837 173.079 176.000 -0.140 0.000 0.938 181 Q CA -2.105 53.658 55.803 -0.068 0.000 0.789 181 Q CB 2.031 30.753 28.738 -0.026 0.000 1.313 181 Q HN 0.233 nan 8.270 nan 0.000 0.438 182 P HA -0.029 nan 4.420 nan 0.000 0.265 182 P C -0.760 176.461 177.300 -0.131 0.000 1.193 182 P CA 0.207 63.206 63.100 -0.167 0.000 0.765 182 P CB 0.409 32.058 31.700 -0.086 0.000 0.823 183 H N 1.685 120.755 119.070 0.001 0.000 2.822 183 H HA 0.124 4.680 4.556 -0.001 0.000 0.373 183 H C 1.805 177.125 175.328 -0.013 0.000 1.223 183 H CA 1.305 57.355 56.048 0.003 0.000 1.436 183 H CB -0.257 29.512 29.762 0.010 0.000 1.439 183 H HN 0.792 nan 8.280 nan 0.000 0.618 184 G N 0.243 109.119 108.800 0.127 0.000 2.166 184 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 184 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 184 G C -0.170 174.732 174.900 0.003 0.000 0.986 184 G CA 0.615 45.741 45.100 0.044 0.000 0.683 184 G HN 0.511 nan 8.290 nan 0.000 0.527 185 V N 0.064 119.976 119.914 -0.003 0.000 2.876 185 V HA 0.694 4.813 4.120 -0.001 0.000 0.312 185 V C 0.116 176.168 176.094 -0.070 0.000 1.085 185 V CA -0.917 61.357 62.300 -0.044 0.000 0.945 185 V CB 2.259 34.056 31.823 -0.044 0.000 1.017 185 V HN 0.219 nan 8.190 nan 0.000 0.428 186 L N 4.348 125.497 121.223 -0.123 0.000 2.318 186 L HA 0.563 4.902 4.340 -0.001 0.000 0.277 186 L C 0.053 176.831 176.870 -0.153 0.000 1.008 186 L CA -0.327 54.405 54.840 -0.180 0.000 0.846 186 L CB 1.210 43.061 42.059 -0.347 0.000 1.220 186 L HN 0.556 nan 8.230 nan 0.000 0.423 187 R N 1.447 121.884 120.500 -0.106 0.000 2.404 187 R HA 0.456 4.795 4.340 -0.001 0.000 0.291 187 R C 0.895 177.146 176.300 -0.082 0.000 1.025 187 R CA -0.120 55.931 56.100 -0.082 0.000 0.991 187 R CB 1.780 32.048 30.300 -0.054 0.000 1.053 187 R HN 0.737 nan 8.270 nan 0.000 0.479 188 A N 2.501 125.279 122.820 -0.071 0.000 1.898 188 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 188 A C 1.459 179.023 177.584 -0.032 0.000 1.181 188 A CA 1.797 53.801 52.037 -0.056 0.000 0.620 188 A CB -0.347 18.626 19.000 -0.046 0.000 0.819 188 A HN 0.885 nan 8.150 nan 0.000 0.442 189 D N 0.403 120.787 120.400 -0.027 0.000 2.144 189 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 189 D C 1.610 177.906 176.300 -0.008 0.000 0.984 189 D CA 1.058 55.050 54.000 -0.014 0.000 0.834 189 D CB -0.528 40.264 40.800 -0.014 0.000 0.955 189 D HN 0.354 nan 8.370 nan 0.000 0.465 190 I N 0.338 120.900 120.570 -0.013 0.000 2.252 190 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 190 I C 2.590 178.711 176.117 0.007 0.000 1.102 190 I CA 0.564 61.864 61.300 -0.001 0.000 1.385 190 I CB -0.750 37.248 38.000 -0.004 0.000 1.064 190 I HN 0.095 nan 8.210 nan 0.000 0.414 191 L N 0.457 121.675 121.223 -0.008 0.000 2.046 191 L HA -0.269 4.071 4.340 -0.001 0.000 0.208 191 L C 2.271 179.148 176.870 0.012 0.000 1.077 191 L CA 1.759 56.597 54.840 -0.003 0.000 0.747 191 L CB -0.485 41.566 42.059 -0.014 0.000 0.896 191 L HN 0.223 nan 8.230 nan 0.000 0.432 192 D N -0.955 119.452 120.400 0.011 0.000 2.144 192 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 192 D C 1.252 177.577 176.300 0.042 0.000 0.984 192 D CA 0.705 54.720 54.000 0.026 0.000 0.834 192 D CB 0.173 40.983 40.800 0.017 0.000 0.955 192 D HN 0.287 nan 8.370 nan 0.000 0.465 199 K N 0.498 120.752 120.400 -0.242 0.000 2.089 199 K HA -0.228 4.091 4.320 -0.001 0.000 0.210 199 K C 1.877 178.355 176.600 -0.204 0.000 1.048 199 K CA 2.110 58.233 56.287 -0.274 0.000 0.926 199 K CB -0.058 32.237 32.500 -0.343 0.000 0.714 199 K HN 0.427 nan 8.250 nan 0.000 0.448 200 H N -0.630 118.473 119.070 0.054 0.000 2.428 200 H HA 0.011 4.566 4.556 -0.001 0.000 0.296 200 H C 2.007 177.490 175.328 0.258 0.000 1.062 200 H CA 1.148 57.324 56.048 0.213 0.000 1.350 200 H CB -0.118 29.729 29.762 0.141 0.000 1.403 200 H HN 0.376 nan 8.280 nan 0.000 0.533 201 A N 1.188 124.103 122.820 0.158 0.000 1.930 201 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 201 A C 2.608 180.309 177.584 0.196 0.000 1.175 201 A CA 0.843 52.963 52.037 0.139 0.000 0.627 201 A CB -0.697 18.256 19.000 -0.079 0.000 0.815 201 A HN 0.257 nan 8.150 nan 0.000 0.443 202 L N -0.689 120.570 121.223 0.061 0.000 2.109 202 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 202 L C 1.928 178.853 176.870 0.092 0.000 1.086 202 L CA 1.054 55.940 54.840 0.078 0.000 0.760 202 L CB -0.611 41.420 42.059 -0.048 0.000 0.910 202 L HN 0.272 nan 8.230 nan 0.000 0.437 203 D N 0.081 120.550 120.400 0.116 0.000 2.117 203 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 203 D C 1.909 178.234 176.300 0.042 0.000 0.987 203 D CA 1.235 55.311 54.000 0.127 0.000 0.829 203 D CB -0.211 40.751 40.800 0.268 0.000 0.961 203 D HN 0.217 nan 8.370 nan 0.000 0.460 204 F N 1.490 121.305 119.950 -0.225 0.000 2.126 204 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 204 F C 2.150 177.881 175.800 -0.115 0.000 1.096 204 F CA 1.181 58.881 58.000 -0.499 0.000 1.255 204 F CB -0.238 38.367 39.000 -0.657 0.000 0.997 204 F HN -0.134 nan 8.300 nan 0.000 0.479 205 I N 0.080 120.682 120.570 0.054 0.000 2.226 205 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 205 I C 2.576 178.725 176.117 0.053 0.000 1.100 205 I CA 1.673 63.021 61.300 0.080 0.000 1.374 205 I CB -0.706 37.415 38.000 0.202 0.000 1.057 205 I HN 0.302 nan 8.210 nan 0.000 0.413 206 Q N 0.790 120.606 119.800 0.027 0.000 2.046 206 Q HA -0.200 4.139 4.340 -0.001 0.000 0.200 206 Q C 2.475 178.473 176.000 -0.003 0.000 0.975 206 Q CA 1.309 57.118 55.803 0.009 0.000 0.836 206 Q CB 0.101 28.836 28.738 -0.005 0.000 0.896 206 Q HN 0.307 nan 8.270 nan 0.000 0.428 207 R N 0.005 120.496 120.500 -0.014 0.000 2.080 207 R HA -0.160 4.179 4.340 -0.001 0.000 0.236 207 R C 2.131 178.426 176.300 -0.008 0.000 1.137 207 R CA 1.315 57.402 56.100 -0.021 0.000 0.943 207 R CB -1.304 28.994 30.300 -0.004 0.000 0.846 207 R HN 0.352 nan 8.270 nan 0.000 0.431 208 F N 2.816 122.687 119.950 -0.130 0.000 2.115 208 F HA -0.265 4.261 4.527 -0.002 0.000 0.300 208 F C 1.886 177.671 175.800 -0.025 0.000 1.092 208 F CA 1.612 59.592 58.000 -0.033 0.000 1.245 208 F CB -0.301 38.489 39.000 -0.350 0.000 0.995 208 F HN 0.022 nan 8.300 nan 0.000 0.481 209 N N 0.696 119.401 118.700 0.009 0.000 2.142 209 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 209 N C 1.285 176.711 175.510 -0.141 0.000 1.023 209 N CA 1.523 54.529 53.050 -0.073 0.000 0.852 209 N CB -0.588 37.905 38.487 0.010 0.000 0.998 209 N HN 0.511 nan 8.380 nan 0.000 0.424 210 E N 0.170 120.305 120.200 -0.109 0.000 2.482 210 E HA 0.073 4.422 4.350 -0.001 0.000 0.200 210 E C 0.792 177.303 176.600 -0.149 0.000 1.147 210 E CA 0.187 56.523 56.400 -0.107 0.000 0.912 210 E CB -0.360 29.296 29.700 -0.074 0.000 0.938 210 E HN 0.419 nan 8.360 nan 0.000 0.519 211 G N 2.386 111.052 108.800 -0.223 0.000 2.179 211 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.260 211 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.260 211 G C 0.423 175.168 174.900 -0.260 0.000 0.977 211 G CA 0.321 45.273 45.100 -0.246 0.000 0.641 211 G HN 0.346 nan 8.290 nan 0.000 0.533 212 K N 1.343 121.576 120.400 -0.279 0.000 2.405 212 K HA 0.162 4.482 4.320 -0.001 0.000 0.276 212 K C 0.470 176.786 176.600 -0.474 0.000 1.099 212 K CA 0.284 56.333 56.287 -0.396 0.000 1.120 212 K CB 0.054 32.245 32.500 -0.516 0.000 0.877 212 K HN 0.484 nan 8.250 nan 0.000 0.472 213 E N 4.458 124.460 120.200 -0.330 0.000 2.259 213 E HA 0.085 4.434 4.350 -0.001 0.000 0.281 213 E C -1.215 175.254 176.600 -0.218 0.000 1.037 213 E CA -0.486 55.816 56.400 -0.163 0.000 0.854 213 E CB 0.427 30.076 29.700 -0.085 0.000 1.051 213 E HN 0.346 nan 8.360 nan 0.000 0.409 214 F N 6.963 126.968 119.950 0.092 0.000 2.404 214 F HA 0.328 4.854 4.527 -0.001 0.000 0.354 214 F C -1.665 174.193 175.800 0.096 0.000 1.122 214 F CA -2.199 55.880 58.000 0.133 0.000 1.080 214 F CB 1.031 40.169 39.000 0.231 0.000 1.131 214 F HN 0.404 nan 8.300 nan 0.000 0.471 215 P HA 0.185 nan 4.420 nan 0.000 0.274 215 P C -2.743 174.620 177.300 0.104 0.000 1.260 215 P CA -1.533 61.638 63.100 0.119 0.000 0.793 215 P CB 0.177 31.921 31.700 0.073 0.000 1.048 216 P HA 0.072 nan 4.420 nan 0.000 0.269 216 P C -0.289 176.980 177.300 -0.053 0.000 1.215 216 P CA 0.213 63.319 63.100 0.011 0.000 0.780 216 P CB 0.185 31.889 31.700 0.006 0.000 0.898 217 C N -0.194 119.041 119.300 -0.109 0.000 3.316 217 C HA 0.967 5.426 4.460 -0.001 0.000 0.360 217 C C -1.252 173.641 174.990 -0.161 0.000 1.560 217 C CA -0.849 58.027 59.018 -0.237 0.000 1.229 217 C CB 1.086 28.483 27.740 -0.572 0.000 1.823 217 C HN 0.687 nan 8.230 nan 0.000 0.440 218 A N 0.437 123.164 122.820 -0.155 0.000 2.572 218 A HA 0.936 5.255 4.320 -0.001 0.000 0.295 218 A C -0.983 176.613 177.584 0.020 0.000 1.072 218 A CA -0.251 51.753 52.037 -0.056 0.000 0.691 218 A CB 1.203 20.180 19.000 -0.039 0.000 1.291 218 A HN 2.102 nan 8.150 nan 0.000 0.404 219 I N -1.644 118.936 120.570 0.017 0.000 2.994 219 I HA 0.623 4.792 4.170 -0.001 0.000 0.306 219 I C -1.441 174.664 176.117 -0.021 0.000 1.195 219 I CA -0.904 60.421 61.300 0.042 0.000 1.001 219 I CB 2.172 40.219 38.000 0.078 0.000 1.244 219 I HN 0.382 nan 8.210 nan 0.000 0.437 220 D N 2.698 123.073 120.400 -0.041 0.000 2.304 220 D HA 0.593 5.232 4.640 -0.001 0.000 0.247 220 D C -0.517 175.699 176.300 -0.140 0.000 1.089 220 D CA 0.194 54.115 54.000 -0.133 0.000 0.910 220 D CB 2.263 42.985 40.800 -0.130 0.000 1.199 220 D HN 0.612 nan 8.370 nan 0.000 0.426 221 V N -0.049 119.686 119.914 -0.298 0.000 3.087 221 V HA 0.567 4.686 4.120 -0.001 0.000 0.306 221 V C -1.862 173.962 176.094 -0.450 0.000 1.187 221 V CA -0.826 61.370 62.300 -0.174 0.000 0.999 221 V CB 1.753 33.549 31.823 -0.045 0.000 1.049 221 V HN 0.370 nan 8.190 nan 0.000 0.431 222 Y N 2.024 122.401 120.300 0.128 0.000 2.376 222 Y HA 0.591 5.140 4.550 -0.001 0.000 0.326 222 Y C 0.270 176.313 175.900 0.239 0.000 0.970 222 Y CA -0.602 57.615 58.100 0.195 0.000 1.248 222 Y CB 1.724 40.432 38.460 0.414 0.000 1.117 222 Y HN 0.794 nan 8.280 nan 0.000 0.476 223 K N 4.803 125.320 120.400 0.195 0.000 2.258 223 K HA 0.370 4.689 4.320 -0.001 0.000 0.284 223 K C 0.163 176.877 176.600 0.190 0.000 1.051 223 K CA -0.391 55.971 56.287 0.125 0.000 0.923 223 K CB 0.894 33.433 32.500 0.064 0.000 1.046 223 K HN 0.843 nan 8.250 nan 0.000 0.474 227 K N 0.828 121.182 120.400 -0.077 0.000 2.154 227 K HA 0.507 4.826 4.320 -0.001 0.000 0.264 227 K C -0.751 175.707 176.600 -0.236 0.000 1.008 227 K CA -0.677 55.526 56.287 -0.140 0.000 0.937 227 K CB 1.578 33.998 32.500 -0.132 0.000 1.002 227 K HN 0.283 nan 8.250 nan 0.000 0.469 228 V N 2.434 122.075 119.914 -0.454 0.000 2.407 228 V HA 0.083 4.202 4.120 -0.001 0.000 0.291 228 V C -0.525 175.289 176.094 -0.466 0.000 1.018 228 V CA -0.854 61.119 62.300 -0.544 0.000 0.842 228 V CB 1.432 32.581 31.823 -1.123 0.000 0.996 228 V HN 0.753 nan 8.190 nan 0.000 0.426 229 D N 2.743 123.006 120.400 -0.229 0.000 2.312 229 D HA 0.328 4.967 4.640 -0.001 0.000 0.248 229 D C -0.468 175.753 176.300 -0.132 0.000 1.086 229 D CA -0.085 53.809 54.000 -0.177 0.000 0.948 229 D CB 0.788 41.539 40.800 -0.082 0.000 1.162 229 D HN 0.390 nan 8.370 nan 0.000 0.446 230 Y N 0.945 121.183 120.300 -0.103 0.000 2.480 230 Y HA 0.220 4.769 4.550 -0.001 0.000 0.338 230 Y C -1.493 174.100 175.900 -0.511 0.000 1.220 230 Y CA -1.444 56.404 58.100 -0.419 0.000 1.430 230 Y CB 0.024 38.351 38.460 -0.221 0.000 1.311 230 Y HN 0.289 nan 8.280 nan 0.000 0.575 231 P HA 0.179 nan 4.420 nan 0.000 0.268 231 P C -1.005 176.197 177.300 -0.163 0.000 1.205 231 P CA -0.027 62.866 63.100 -0.344 0.000 0.771 231 P CB 0.551 32.028 31.700 -0.373 0.000 0.858 232 R N 2.370 122.817 120.500 -0.088 0.000 2.500 232 R HA 0.286 4.626 4.340 -0.001 0.000 0.299 232 R C -0.229 176.052 176.300 -0.033 0.000 1.038 232 R CA -0.737 55.336 56.100 -0.044 0.000 0.903 232 R CB 1.109 31.399 30.300 -0.015 0.000 1.177 232 R HN 0.458 nan 8.270 nan 0.000 0.455 233 N N 2.478 121.161 118.700 -0.028 0.000 2.305 233 N HA -0.110 4.629 4.740 -0.001 0.000 0.232 233 N C 1.033 176.535 175.510 -0.013 0.000 1.274 233 N CA 0.348 53.386 53.050 -0.019 0.000 0.870 233 N CB 0.703 39.181 38.487 -0.015 0.000 1.105 233 N HN 0.544 nan 8.380 nan 0.000 0.436 234 E N 0.818 121.012 120.200 -0.010 0.000 2.132 234 E HA -0.249 4.101 4.350 -0.001 0.000 0.218 234 E C 1.554 178.151 176.600 -0.005 0.000 1.058 234 E CA 1.956 58.352 56.400 -0.007 0.000 0.882 234 E CB -0.803 28.894 29.700 -0.005 0.000 0.774 234 E HN 0.744 nan 8.360 nan 0.000 0.467 235 S N -0.309 115.388 115.700 -0.005 0.000 2.626 235 S HA 0.053 4.522 4.470 -0.001 0.000 0.245 235 S C 1.542 176.140 174.600 -0.003 0.000 0.973 235 S CA 0.982 59.179 58.200 -0.004 0.000 0.959 235 S CB -0.492 62.705 63.200 -0.005 0.000 0.762 235 S HN 0.508 nan 8.310 nan 0.000 0.539 236 G N 1.836 110.634 108.800 -0.003 0.000 2.162 236 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 236 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 236 G C -0.281 174.620 174.900 0.002 0.000 0.976 236 G CA 0.225 45.325 45.100 0.001 0.000 0.655 236 G HN 0.866 nan 8.290 nan 0.000 0.533 237 D N 0.013 120.409 120.400 -0.006 0.000 2.294 237 D HA 0.430 5.070 4.640 -0.001 0.000 0.250 237 D C 0.521 176.811 176.300 -0.017 0.000 1.058 237 D CA -0.789 53.205 54.000 -0.010 0.000 0.950 237 D CB 1.624 42.415 40.800 -0.015 0.000 1.158 237 D HN 0.149 nan 8.370 nan 0.000 0.453 238 V N 1.423 121.322 119.914 -0.025 0.000 2.450 238 V HA 0.199 4.318 4.120 -0.001 0.000 0.281 238 V C 1.457 177.526 176.094 -0.042 0.000 1.019 238 V CA 0.407 62.680 62.300 -0.045 0.000 1.062 238 V CB 0.156 31.925 31.823 -0.089 0.000 0.979 238 V HN 0.825 nan 8.190 nan 0.000 0.477 239 A N 4.625 127.412 122.820 -0.054 0.000 2.021 239 A HA 0.624 4.943 4.320 -0.001 0.000 0.216 239 A C 1.083 178.649 177.584 -0.030 0.000 1.163 239 A CA 1.030 53.041 52.037 -0.044 0.000 0.676 239 A CB 0.134 19.101 19.000 -0.055 0.000 0.818 239 A HN 1.083 nan 8.150 nan 0.000 0.453 240 A N -1.176 121.615 122.820 -0.048 0.000 2.566 240 A HA 0.661 4.980 4.320 -0.001 0.000 0.292 240 A C -0.440 177.245 177.584 0.167 0.000 1.112 240 A CA 0.077 52.141 52.037 0.046 0.000 0.707 240 A CB 0.860 19.894 19.000 0.057 0.000 1.302 240 A HN 1.266 nan 8.150 nan 0.000 0.409 241 V N -1.118 118.969 119.914 0.287 0.000 3.113 241 V HA 0.704 4.824 4.120 -0.001 0.000 0.316 241 V C -0.057 176.349 176.094 0.520 0.000 1.125 241 V CA -1.218 61.316 62.300 0.390 0.000 1.026 241 V CB 1.310 33.257 31.823 0.208 0.000 1.080 241 V HN 0.737 nan 8.190 nan 0.000 0.444 242 I N 2.844 123.709 120.570 0.492 0.000 2.752 242 I HA 0.058 4.227 4.170 -0.001 0.000 0.289 242 I C 0.884 177.113 176.117 0.187 0.000 1.197 242 I CA 0.647 62.125 61.300 0.297 0.000 1.432 242 I CB -0.690 37.439 38.000 0.216 0.000 1.359 242 I HN 0.876 nan 8.210 nan 0.000 0.571 243 H N 9.966 129.062 119.070 0.043 0.000 2.815 243 H HA 0.065 4.621 4.556 -0.001 0.000 0.350 243 H C -1.492 173.833 175.328 -0.005 0.000 1.080 243 H CA -1.076 54.985 56.048 0.022 0.000 1.433 243 H CB 1.454 31.203 29.762 -0.021 0.000 1.432 243 H HN 0.334 nan 8.280 nan 0.000 0.592 244 P HA -0.142 nan 4.420 nan 0.000 0.221 244 P C 0.559 177.893 177.300 0.056 0.000 1.145 244 P CA 1.156 64.196 63.100 -0.101 0.000 0.795 244 P CB 0.465 32.057 31.700 -0.180 0.000 0.775 245 N N -0.880 118.009 118.700 0.316 0.000 2.457 245 N HA -0.036 4.704 4.740 -0.001 0.000 0.180 245 N C 1.491 177.028 175.510 0.045 0.000 1.050 245 N CA 0.369 53.531 53.050 0.187 0.000 0.906 245 N CB -0.635 37.961 38.487 0.182 0.000 0.968 245 N HN 0.131 nan 8.380 nan 0.000 0.445 246 L N 0.139 121.380 121.223 0.029 0.000 2.425 246 L HA 0.245 4.584 4.340 -0.001 0.000 0.215 246 L C 0.337 177.139 176.870 -0.114 0.000 1.065 246 L CA 0.544 55.309 54.840 -0.125 0.000 0.842 246 L CB -0.560 41.353 42.059 -0.242 0.000 1.033 246 L HN -0.052 nan 8.230 nan 0.000 0.474 247 Q N 1.175 120.949 119.800 -0.042 0.000 2.283 247 Q HA -0.029 4.311 4.340 -0.001 0.000 0.301 247 Q C 0.116 176.090 176.000 -0.044 0.000 1.063 247 Q CA 1.272 57.058 55.803 -0.029 0.000 0.952 247 Q CB -0.105 28.635 28.738 0.004 0.000 1.166 247 Q HN 0.447 nan 8.270 nan 0.000 0.381 248 D N 2.437 122.805 120.400 -0.053 0.000 3.077 248 D HA -0.177 4.462 4.640 -0.001 0.000 0.217 248 D C -0.754 175.507 176.300 -0.066 0.000 1.162 248 D CA 0.982 54.950 54.000 -0.054 0.000 0.943 248 D CB -0.527 40.255 40.800 -0.030 0.000 1.122 248 D HN 0.658 nan 8.370 nan 0.000 0.413 249 Q N 0.862 120.603 119.800 -0.098 0.000 2.715 249 Q HA 0.242 4.581 4.340 -0.001 0.000 0.399 249 Q C -0.489 175.420 176.000 -0.151 0.000 1.017 249 Q CA -0.118 55.628 55.803 -0.094 0.000 1.077 249 Q CB 0.206 28.892 28.738 -0.086 0.000 1.350 249 Q HN 0.321 nan 8.270 nan 0.000 0.421 250 D N -0.618 119.667 120.400 -0.191 0.000 2.362 250 D HA 0.067 4.706 4.640 -0.001 0.000 0.242 250 D C 0.192 176.362 176.300 -0.216 0.000 1.132 250 D CA 0.119 53.887 54.000 -0.388 0.000 0.907 250 D CB 0.345 40.775 40.800 -0.617 0.000 1.195 250 D HN 0.258 nan 8.370 nan 0.000 0.429 251 W N -1.150 120.035 121.300 -0.192 0.000 1.848 251 W HA -0.300 4.359 4.660 -0.002 0.000 0.244 251 W C 0.160 176.655 176.519 -0.038 0.000 0.982 251 W CA 0.164 57.384 57.345 -0.208 0.000 0.441 251 W CB -1.546 27.706 29.460 -0.346 0.000 1.988 251 W HN 0.201 nan 8.180 nan 0.000 1.381 252 K N 1.709 122.169 120.400 0.100 0.000 2.292 252 K HA 0.252 4.571 4.320 -0.001 0.000 0.290 252 K C -2.033 174.553 176.600 -0.023 0.000 1.083 252 K CA -1.413 54.915 56.287 0.068 0.000 0.918 252 K CB 0.164 32.672 32.500 0.015 0.000 1.089 252 K HN -0.271 nan 8.250 nan 0.000 0.473 253 P HA -0.175 nan 4.420 nan 0.000 0.259 253 P C -0.783 176.277 177.300 -0.400 0.000 1.155 253 P CA 0.068 62.940 63.100 -0.381 0.000 0.759 253 P CB 0.361 31.893 31.700 -0.280 0.000 0.753 254 L N 5.207 126.118 121.223 -0.520 0.000 2.387 254 L HA 0.479 4.819 4.340 -0.001 0.000 0.266 254 L C -0.003 176.487 176.870 -0.634 0.000 1.059 254 L CA -0.297 54.308 54.840 -0.392 0.000 0.801 254 L CB 0.935 42.814 42.059 -0.299 0.000 1.223 254 L HN 0.443 nan 8.230 nan 0.000 0.456 255 H N 0.666 119.656 119.070 -0.134 0.000 2.821 255 H HA 0.359 4.914 4.556 -0.001 0.000 0.373 255 H C -2.112 173.168 175.328 -0.080 0.000 1.165 255 H CA -1.643 54.347 56.048 -0.097 0.000 1.154 255 H CB 1.025 30.740 29.762 -0.078 0.000 1.765 255 H HN 0.364 nan 8.280 nan 0.000 0.549 256 P HA -0.116 nan 4.420 nan 0.000 0.235 256 P C 0.727 178.033 177.300 0.010 0.000 1.166 256 P CA 1.457 64.566 63.100 0.016 0.000 0.760 256 P CB 0.098 31.811 31.700 0.021 0.000 0.815 257 G N -2.152 106.656 108.800 0.013 0.000 2.759 257 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.197 257 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.197 257 G C -0.006 174.865 174.900 -0.049 0.000 1.067 257 G CA -0.163 44.928 45.100 -0.014 0.000 0.742 257 G HN 0.102 nan 8.290 nan 0.000 0.651 258 D N 3.248 123.617 120.400 -0.051 0.000 2.581 258 D HA 0.113 4.752 4.640 -0.001 0.000 0.238 258 D C -2.026 174.168 176.300 -0.176 0.000 1.145 258 D CA -0.297 53.635 54.000 -0.114 0.000 0.866 258 D CB 1.169 41.913 40.800 -0.093 0.000 1.151 258 D HN 0.198 nan 8.370 nan 0.000 0.500 259 P HA -0.050 nan 4.420 nan 0.000 0.268 259 P C 0.578 177.700 177.300 -0.297 0.000 1.204 259 P CA -0.197 62.713 63.100 -0.317 0.000 0.768 259 P CB 1.209 32.546 31.700 -0.605 0.000 0.842 260 V N 3.623 123.427 119.914 -0.183 0.000 2.423 260 V HA 0.054 4.173 4.120 -0.001 0.000 0.233 260 V C 1.008 176.945 176.094 -0.262 0.000 1.067 260 V CA 1.346 63.463 62.300 -0.305 0.000 1.073 260 V CB -0.764 30.855 31.823 -0.339 0.000 0.715 260 V HN 0.334 nan 8.190 nan 0.000 0.485 261 F N -1.056 118.976 119.950 0.136 0.000 2.461 261 F HA 0.723 5.249 4.527 -0.001 0.000 0.332 261 F C -0.157 175.757 175.800 0.190 0.000 1.073 261 F CA -0.873 57.233 58.000 0.176 0.000 1.017 261 F CB 1.508 40.604 39.000 0.160 0.000 1.301 261 F HN -0.171 nan 8.300 nan 0.000 0.492 262 V N 1.010 121.165 119.914 0.401 0.000 2.777 262 V HA 0.526 4.645 4.120 -0.001 0.000 0.306 262 V C -0.609 175.592 176.094 0.177 0.000 1.112 262 V CA -0.466 61.985 62.300 0.252 0.000 0.917 262 V CB 1.835 33.758 31.823 0.168 0.000 1.018 262 V HN 0.936 nan 8.190 nan 0.000 0.426 263 S N 6.169 121.944 115.700 0.126 0.000 2.713 263 S HA 0.519 4.989 4.470 -0.001 0.000 0.277 263 S C 0.957 175.591 174.600 0.057 0.000 1.168 263 S CA -0.624 57.624 58.200 0.079 0.000 0.994 263 S CB 1.224 64.458 63.200 0.057 0.000 1.054 263 S HN 0.709 nan 8.310 nan 0.000 0.555 264 L N 0.792 122.038 121.223 0.037 0.000 2.395 264 L HA 0.022 4.361 4.340 -0.001 0.000 0.218 264 L C 2.039 178.923 176.870 0.023 0.000 1.130 264 L CA 1.158 56.013 54.840 0.025 0.000 0.826 264 L CB -0.576 41.492 42.059 0.015 0.000 0.941 264 L HN 0.855 nan 8.230 nan 0.000 0.451 265 D N -0.328 120.088 120.400 0.027 0.000 2.340 265 D HA -0.030 4.609 4.640 -0.001 0.000 0.220 265 D C 1.333 177.651 176.300 0.030 0.000 1.039 265 D CA 0.903 54.918 54.000 0.024 0.000 0.866 265 D CB 0.643 41.457 40.800 0.023 0.000 0.913 265 D HN 0.278 nan 8.370 nan 0.000 0.523 266 G N 1.168 109.992 108.800 0.040 0.000 2.176 266 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.232 266 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.232 266 G C 0.282 175.223 174.900 0.068 0.000 0.986 266 G CA 0.195 45.325 45.100 0.049 0.000 0.643 266 G HN 0.574 nan 8.290 nan 0.000 0.522 267 K N 0.641 121.082 120.400 0.070 0.000 2.440 267 K HA 0.493 4.812 4.320 -0.001 0.000 0.270 267 K C 0.306 176.976 176.600 0.116 0.000 0.980 267 K CA 0.194 56.529 56.287 0.080 0.000 0.953 267 K CB 0.748 33.291 32.500 0.072 0.000 0.925 267 K HN 0.419 nan 8.250 nan 0.000 0.497 268 V N 5.080 125.060 119.914 0.111 0.000 2.680 268 V HA 0.475 4.594 4.120 -0.001 0.000 0.309 268 V C -0.172 175.995 176.094 0.121 0.000 1.052 268 V CA -0.721 61.657 62.300 0.129 0.000 0.908 268 V CB 1.563 33.437 31.823 0.085 0.000 1.001 268 V HN 0.694 nan 8.190 nan 0.000 0.431 269 I N 5.769 126.431 120.570 0.153 0.000 2.871 269 I HA 0.273 4.442 4.170 -0.001 0.000 0.284 269 I C -2.335 173.846 176.117 0.107 0.000 1.390 269 I CA -1.417 59.982 61.300 0.165 0.000 0.958 269 I CB 1.775 39.952 38.000 0.295 0.000 1.618 269 I HN 0.473 nan 8.210 nan 0.000 0.595 270 P HA -0.022 nan 4.420 nan 0.000 0.271 270 P C 0.891 178.190 177.300 -0.001 0.000 1.244 270 P CA -0.317 62.766 63.100 -0.027 0.000 0.793 270 P CB 1.598 33.276 31.700 -0.037 0.000 0.984 271 L N 1.742 122.947 121.223 -0.031 0.000 1.976 271 L HA -0.050 4.290 4.340 -0.001 0.000 0.209 271 L C 1.987 178.865 176.870 0.013 0.000 1.071 271 L CA 3.092 57.930 54.840 -0.004 0.000 0.746 271 L CB -1.666 40.371 42.059 -0.036 0.000 0.890 271 L HN 0.822 nan 8.230 nan 0.000 0.432 272 G N -1.436 107.365 108.800 0.002 0.000 3.099 272 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.331 272 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.331 272 G C 1.636 176.543 174.900 0.012 0.000 1.216 272 G CA 1.531 46.637 45.100 0.011 0.000 0.977 272 G HN 1.567 nan 8.290 nan 0.000 0.600 273 G N 0.582 109.393 108.800 0.019 0.000 2.651 273 G HA2 0.006 3.965 3.960 -0.001 0.000 0.315 273 G HA3 0.006 3.965 3.960 -0.001 0.000 0.315 273 G C 0.513 175.423 174.900 0.016 0.000 1.258 273 G CA 2.356 47.468 45.100 0.019 0.000 1.002 273 G HN 2.515 nan 8.290 nan 0.000 0.551 274 D N -1.695 118.714 120.400 0.014 0.000 2.755 274 D HA 0.431 5.070 4.640 -0.001 0.000 0.293 274 D C 0.364 176.672 176.300 0.013 0.000 1.642 274 D CA 0.945 54.954 54.000 0.015 0.000 0.825 274 D CB -0.435 40.376 40.800 0.018 0.000 1.303 274 D HN 1.696 nan 8.370 nan 0.000 0.434 275 C N -2.527 116.775 119.300 0.003 0.000 3.180 275 C HA 0.723 5.183 4.460 -0.001 0.000 0.334 275 C C -0.629 174.330 174.990 -0.052 0.000 1.399 275 C CA -0.744 58.270 59.018 -0.006 0.000 1.185 275 C CB 0.944 28.689 27.740 0.009 0.000 1.498 275 C HN 0.081 nan 8.230 nan 0.000 0.426 276 T N 1.140 115.643 114.554 -0.085 0.000 2.922 276 T HA 0.722 5.071 4.350 -0.001 0.000 0.285 276 T C 0.064 174.626 174.700 -0.229 0.000 1.005 276 T CA 0.285 62.244 62.100 -0.236 0.000 1.061 276 T CB 1.185 69.894 68.868 -0.266 0.000 1.007 276 T HN 1.918 nan 8.240 nan 0.000 0.502 277 V N 0.122 119.797 119.914 -0.397 0.000 3.206 277 V HA 0.678 4.797 4.120 -0.001 0.000 0.305 277 V C -2.160 173.586 176.094 -0.580 0.000 1.257 277 V CA -1.277 60.855 62.300 -0.280 0.000 1.057 277 V CB 1.751 33.532 31.823 -0.070 0.000 1.075 277 V HN 0.784 nan 8.190 nan 0.000 0.443 278 Y N 2.302 122.641 120.300 0.065 0.000 2.555 278 Y HA 0.581 5.130 4.550 -0.001 0.000 0.326 278 Y C -2.501 173.386 175.900 -0.022 0.000 0.984 278 Y CA -2.573 55.563 58.100 0.061 0.000 1.298 278 Y CB 1.813 40.435 38.460 0.271 0.000 1.094 278 Y HN 0.473 nan 8.280 nan 0.000 0.500 279 P HA 0.054 nan 4.420 nan 0.000 0.270 279 P C -0.300 176.828 177.300 -0.286 0.000 1.242 279 P CA 0.280 63.281 63.100 -0.165 0.000 0.768 279 P CB 1.249 32.628 31.700 -0.535 0.000 0.820 280 V N 0.848 120.630 119.914 -0.220 0.000 2.881 280 V HA 0.545 4.664 4.120 -0.001 0.000 0.316 280 V C 0.219 176.174 176.094 -0.231 0.000 1.070 280 V CA -0.944 61.024 62.300 -0.553 0.000 0.976 280 V CB 0.694 32.048 31.823 -0.782 0.000 1.038 280 V HN 0.373 nan 8.190 nan 0.000 0.446 281 F N 0.391 120.095 119.950 -0.409 0.000 3.067 281 F HA -0.167 4.359 4.527 -0.001 0.000 0.279 281 F C 0.521 176.235 175.800 -0.144 0.000 0.945 281 F CA 0.807 58.629 58.000 -0.297 0.000 0.948 281 F CB -1.808 37.034 39.000 -0.264 0.000 0.898 281 F HN 0.399 nan 8.300 nan 0.000 0.746 282 V N 1.829 121.718 119.914 -0.042 0.000 2.450 282 V HA 0.038 4.157 4.120 -0.001 0.000 0.281 282 V C 1.259 177.376 176.094 0.039 0.000 1.019 282 V CA 0.459 62.752 62.300 -0.011 0.000 1.062 282 V CB 0.667 32.385 31.823 -0.175 0.000 0.979 282 V HN 0.651 nan 8.190 nan 0.000 0.477 283 N N 2.742 121.511 118.700 0.116 0.000 2.708 283 N HA -0.176 4.563 4.740 -0.001 0.000 0.255 283 N C -0.065 175.549 175.510 0.175 0.000 1.046 283 N CA 0.967 54.130 53.050 0.190 0.000 0.715 283 N CB -0.443 38.160 38.487 0.193 0.000 0.895 283 N HN 0.949 nan 8.380 nan 0.000 0.545 284 E N 0.019 120.298 120.200 0.132 0.000 2.349 284 E HA 0.663 5.013 4.350 -0.001 0.000 0.262 284 E C 0.916 177.652 176.600 0.228 0.000 1.088 284 E CA 0.246 56.673 56.400 0.045 0.000 0.899 284 E CB 0.799 30.288 29.700 -0.352 0.000 1.044 284 E HN 0.263 nan 8.360 nan 0.000 0.420 285 A N 3.174 126.106 122.820 0.187 0.000 1.975 285 A HA 0.237 4.557 4.320 -0.001 0.000 0.215 285 A C 1.496 179.266 177.584 0.311 0.000 1.170 285 A CA 1.009 53.203 52.037 0.261 0.000 0.656 285 A CB -0.325 18.776 19.000 0.169 0.000 0.821 285 A HN 0.588 nan 8.150 nan 0.000 0.449 286 A N -1.990 121.010 122.820 0.300 0.000 2.797 286 A HA 0.542 4.861 4.320 -0.001 0.000 0.287 286 A C 0.559 178.427 177.584 0.473 0.000 1.369 286 A CA -0.147 52.047 52.037 0.261 0.000 0.968 286 A CB -0.370 18.689 19.000 0.098 0.000 1.069 286 A HN 0.435 nan 8.150 nan 0.000 0.571 287 Y N -2.921 117.468 120.300 0.149 0.000 2.476 287 Y HA 0.127 4.676 4.550 -0.001 0.000 0.274 287 Y C 1.359 177.371 175.900 0.187 0.000 1.120 287 Y CA -0.718 57.436 58.100 0.089 0.000 1.214 287 Y CB -0.346 38.107 38.460 -0.012 0.000 1.285 287 Y HN 0.426 nan 8.280 nan 0.000 0.520 288 Y N 1.820 122.289 120.300 0.282 0.000 2.181 288 Y HA -0.339 4.210 4.550 -0.001 0.000 0.284 288 Y C 2.360 178.345 175.900 0.141 0.000 1.179 288 Y CA 2.145 60.394 58.100 0.247 0.000 1.179 288 Y CB -0.547 37.985 38.460 0.120 0.000 0.973 288 Y HN 0.382 nan 8.280 nan 0.000 0.519 289 E N 0.424 120.782 120.200 0.265 0.000 2.031 289 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 289 E C 1.742 178.390 176.600 0.080 0.000 0.994 289 E CA 1.728 58.218 56.400 0.150 0.000 0.800 289 E CB -0.589 29.193 29.700 0.137 0.000 0.752 289 E HN 0.250 nan 8.360 nan 0.000 0.447 290 K N 0.581 120.991 120.400 0.018 0.000 2.520 290 K HA -0.090 4.229 4.320 -0.001 0.000 0.197 290 K C -0.167 176.391 176.600 -0.071 0.000 1.043 290 K CA 0.928 57.158 56.287 -0.094 0.000 0.944 290 K CB -0.233 32.078 32.500 -0.315 0.000 0.770 290 K HN 0.168 nan 8.250 nan 0.000 0.480 291 K N 0.851 121.258 120.400 0.012 0.000 3.125 291 K HA -0.191 4.128 4.320 -0.001 0.000 0.268 291 K C -0.588 175.974 176.600 -0.063 0.000 1.078 291 K CA 0.610 56.907 56.287 0.018 0.000 0.775 291 K CB -1.332 31.167 32.500 -0.003 0.000 1.253 291 K HN 0.332 nan 8.250 nan 0.000 0.486 292 E N -0.032 120.125 120.200 -0.073 0.000 2.331 292 E HA 0.437 4.786 4.350 -0.001 0.000 0.243 292 E C 0.715 177.202 176.600 -0.189 0.000 0.925 292 E CA 0.202 56.516 56.400 -0.144 0.000 0.760 292 E CB 0.940 30.576 29.700 -0.107 0.000 1.254 292 E HN 0.301 nan 8.360 nan 0.000 0.419 293 A N 4.743 127.229 122.820 -0.557 0.000 2.015 293 A HA 0.100 4.420 4.320 -0.001 0.000 0.219 293 A C 0.250 177.729 177.584 -0.175 0.000 1.163 293 A CA 1.208 52.694 52.037 -0.918 0.000 0.646 293 A CB -0.410 17.805 19.000 -1.309 0.000 0.806 293 A HN 0.636 nan 8.150 nan 0.000 0.448 294 F N -5.648 114.192 119.950 -0.184 0.000 2.793 294 F HA 0.627 5.153 4.527 -0.001 0.000 0.316 294 F C -0.811 174.977 175.800 -0.019 0.000 1.147 294 F CA -1.160 56.795 58.000 -0.074 0.000 0.930 294 F CB 0.511 39.415 39.000 -0.159 0.000 1.277 294 F HN 0.126 nan 8.300 nan 0.000 0.443 295 A N 2.096 125.055 122.820 0.232 0.000 2.318 295 A HA 0.723 5.042 4.320 -0.001 0.000 0.324 295 A C -0.920 176.814 177.584 0.251 0.000 1.170 295 A CA -1.031 51.099 52.037 0.156 0.000 0.810 295 A CB 1.053 20.200 19.000 0.245 0.000 1.198 295 A HN 0.709 nan 8.150 nan 0.000 0.484 296 K N 1.420 121.942 120.400 0.203 0.000 2.249 296 K HA 0.486 4.805 4.320 -0.001 0.000 0.280 296 K C 0.327 177.073 176.600 0.243 0.000 1.033 296 K CA -0.053 56.373 56.287 0.233 0.000 0.946 296 K CB 1.132 33.741 32.500 0.182 0.000 1.005 296 K HN 0.857 nan 8.250 nan 0.000 0.469 297 T N -1.623 113.114 114.554 0.305 0.000 2.883 297 T HA 0.520 4.870 4.350 -0.001 0.000 0.284 297 T C -0.124 174.809 174.700 0.388 0.000 1.041 297 T CA -0.862 61.455 62.100 0.362 0.000 1.007 297 T CB 1.654 70.811 68.868 0.481 0.000 1.220 297 T HN 0.561 nan 8.240 nan 0.000 0.552 298 T N -1.024 113.713 114.554 0.305 0.000 2.887 298 T HA 0.632 4.981 4.350 -0.001 0.000 0.288 298 T C -0.720 174.008 174.700 0.047 0.000 1.021 298 T CA -1.005 61.239 62.100 0.240 0.000 1.000 298 T CB 1.763 70.716 68.868 0.141 0.000 1.034 298 T HN 0.883 nan 8.240 nan 0.000 0.467 299 K N 2.195 122.518 120.400 -0.128 0.000 2.156 299 K HA 0.745 5.064 4.320 -0.001 0.000 0.271 299 K C -0.896 175.524 176.600 -0.300 0.000 0.995 299 K CA -0.936 55.043 56.287 -0.514 0.000 0.890 299 K CB 0.510 32.489 32.500 -0.868 0.000 1.073 299 K HN 0.771 nan 8.250 nan 0.000 0.454 300 L N -0.726 120.292 121.223 -0.341 0.000 2.775 300 L HA 0.548 4.887 4.340 -0.001 0.000 0.263 300 L C -1.209 175.546 176.870 -0.192 0.000 1.017 300 L CA -1.071 53.652 54.840 -0.196 0.000 0.891 300 L CB 2.084 44.076 42.059 -0.112 0.000 1.482 300 L HN 0.393 nan 8.230 nan 0.000 0.410 301 T N 1.953 116.433 114.554 -0.122 0.000 2.823 301 T HA 0.710 5.059 4.350 -0.001 0.000 0.279 301 T C -0.469 174.190 174.700 -0.068 0.000 0.998 301 T CA -0.446 61.597 62.100 -0.095 0.000 0.994 301 T CB 1.452 70.277 68.868 -0.072 0.000 0.960 301 T HN 0.457 nan 8.240 nan 0.000 0.448 302 L N 3.564 124.751 121.223 -0.060 0.000 2.322 302 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 302 L C 0.048 176.889 176.870 -0.049 0.000 1.014 302 L CA -1.020 53.788 54.840 -0.053 0.000 0.815 302 L CB 1.088 43.112 42.059 -0.059 0.000 1.247 302 L HN 0.516 nan 8.230 nan 0.000 0.421 303 N N 2.372 121.045 118.700 -0.045 0.000 2.400 303 N HA 0.592 5.331 4.740 -0.001 0.000 0.288 303 N C -0.659 174.825 175.510 -0.044 0.000 1.024 303 N CA -0.298 52.725 53.050 -0.044 0.000 0.894 303 N CB 2.580 41.046 38.487 -0.034 0.000 1.173 303 N HN 0.663 nan 8.380 nan 0.000 0.487 304 A N 2.174 124.964 122.820 -0.051 0.000 2.324 304 A HA 0.455 4.774 4.320 -0.001 0.000 0.330 304 A C 0.284 177.860 177.584 -0.013 0.000 1.165 304 A CA -0.660 51.355 52.037 -0.038 0.000 0.813 304 A CB 1.241 20.206 19.000 -0.059 0.000 1.197 304 A HN 0.549 nan 8.150 nan 0.000 0.484 305 K N 0.669 121.076 120.400 0.012 0.000 2.140 305 K HA 0.392 4.711 4.320 -0.001 0.000 0.237 305 K C 0.740 177.379 176.600 0.064 0.000 1.045 305 K CA -0.018 56.288 56.287 0.032 0.000 0.896 305 K CB 0.480 33.004 32.500 0.039 0.000 1.122 305 K HN 0.851 nan 8.250 nan 0.000 0.503 306 S N 0.557 116.305 115.700 0.080 0.000 2.579 306 S HA 0.369 4.838 4.470 -0.001 0.000 0.275 306 S C 0.169 174.873 174.600 0.172 0.000 1.345 306 S CA -0.675 57.601 58.200 0.127 0.000 1.031 306 S CB -0.087 63.173 63.200 0.100 0.000 0.892 306 S HN 0.548 nan 8.310 nan 0.000 0.529 307 I N -1.799 118.935 120.570 0.273 0.000 2.994 307 I HA 0.835 5.004 4.170 -0.001 0.000 0.306 307 I C -0.759 175.606 176.117 0.412 0.000 1.195 307 I CA -1.310 60.203 61.300 0.355 0.000 1.001 307 I CB 2.285 40.550 38.000 0.442 0.000 1.244 307 I HN 0.879 nan 8.210 nan 0.000 0.437 308 R N 2.091 122.769 120.500 0.297 0.000 2.664 308 R HA 0.444 4.784 4.340 -0.001 0.000 0.266 308 R C -1.400 174.747 176.300 -0.255 0.000 1.046 308 R CA -0.486 55.590 56.100 -0.041 0.000 0.885 308 R CB 2.311 32.586 30.300 -0.042 0.000 1.254 308 R HN 0.912 nan 8.270 nan 0.000 0.465 309 S N 0.548 115.851 115.700 -0.662 0.000 2.592 309 S HA 0.277 4.746 4.470 -0.001 0.000 0.271 309 S C 0.113 174.599 174.600 -0.189 0.000 1.326 309 S CA -0.051 57.872 58.200 -0.462 0.000 1.024 309 S CB 0.711 63.589 63.200 -0.537 0.000 0.921 309 S HN 0.552 nan 8.310 nan 0.000 0.527 310 T N 0.000 114.498 114.554 -0.093 0.000 3.816 310 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 310 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 310 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 310 T HN 0.000 nan 8.240 nan 0.000 0.658