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 2q6o_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNLIAFLSDV GSADEAHALC KGVMYGVAPA ATIVDITHDV APFDVREGAL DATA SEQUENCE FLADVPHSFP AHTVICATVY PETGTATHTI AVRNEKGQLL VGPNNGLLSF DATA SEQUENCE ALDASPAVEC HEVLSPDVMN QPVTPTWYGK DIVAACAAHL AAGTDLAAVG DATA SEQUENCE PRIDPKQIVR LPYASASEVE GGIRGEVVRI DRAFGNVWTN IPTHLIGSML DATA SEQUENCE QDGERLEVKI EALSDTVLEL PFCKTFGEVD EGQPLLYLNS RGRLALGLNQ DATA SEQUENCE SNFIEKWPVV PGDSITVSP 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.385 175.328 0.096 0.000 0.993 3 H CA 0.000 56.110 56.048 0.103 0.000 1.023 3 H CB 0.000 29.803 29.762 0.068 0.000 1.292 4 N N 1.334 120.150 118.700 0.193 0.000 2.336 4 N HA 0.058 4.798 4.740 0.000 0.000 0.189 4 N C -0.441 175.178 175.510 0.182 0.000 1.113 4 N CA -0.037 53.098 53.050 0.141 0.000 0.858 4 N CB 0.743 39.267 38.487 0.062 0.000 0.970 4 N HN 0.127 nan 8.380 nan 0.000 0.471 5 L N 1.573 122.948 121.223 0.252 0.000 2.313 5 L HA 0.518 4.858 4.340 0.000 0.000 0.283 5 L C -1.206 175.719 176.870 0.093 0.000 1.013 5 L CA -0.513 54.440 54.840 0.189 0.000 0.816 5 L CB 1.102 43.289 42.059 0.214 0.000 1.236 5 L HN -0.070 nan 8.230 nan 0.000 0.419 6 I N 5.204 125.798 120.570 0.039 0.000 2.382 6 I HA 0.606 4.776 4.170 0.000 0.000 0.286 6 I C -0.157 175.941 176.117 -0.032 0.000 1.002 6 I CA -0.538 60.743 61.300 -0.032 0.000 1.135 6 I CB 1.816 39.755 38.000 -0.102 0.000 1.288 6 I HN 0.749 nan 8.210 nan 0.000 0.448 7 A N 6.725 129.480 122.820 -0.108 0.000 2.276 7 A HA 0.705 5.025 4.320 0.000 0.000 0.316 7 A C -1.164 176.428 177.584 0.014 0.000 1.229 7 A CA -0.257 51.684 52.037 -0.159 0.000 0.851 7 A CB 0.634 19.241 19.000 -0.655 0.000 1.165 7 A HN 0.519 nan 8.150 nan 0.000 0.513 8 F N 3.248 123.144 119.950 -0.091 0.000 2.477 8 F HA 0.682 5.209 4.527 -0.000 0.000 0.335 8 F C -1.024 174.711 175.800 -0.109 0.000 1.130 8 F CA -1.641 56.348 58.000 -0.018 0.000 0.948 8 F CB 1.510 40.574 39.000 0.107 0.000 1.154 8 F HN 0.555 nan 8.300 nan 0.000 0.439 9 L N 5.741 126.901 121.223 -0.105 0.000 2.401 9 L HA 0.868 5.208 4.340 0.000 0.000 0.266 9 L C -1.037 175.678 176.870 -0.257 0.000 0.991 9 L CA -0.048 54.595 54.840 -0.329 0.000 0.818 9 L CB 2.015 44.021 42.059 -0.088 0.000 1.321 9 L HN 0.748 nan 8.230 nan 0.000 0.413 10 S N 0.718 116.260 115.700 -0.265 0.000 2.703 10 S HA 0.431 4.901 4.470 0.000 0.000 0.273 10 S C -1.003 173.594 174.600 -0.005 0.000 1.178 10 S CA -0.015 58.175 58.200 -0.016 0.000 0.838 10 S CB 1.321 64.600 63.200 0.130 0.000 1.178 10 S HN 0.754 nan 8.310 nan 0.000 0.494 11 D N 0.348 120.765 120.400 0.028 0.000 2.440 11 D HA 0.099 4.739 4.640 0.000 0.000 0.216 11 D C 1.549 177.826 176.300 -0.039 0.000 1.150 11 D CA 0.459 54.440 54.000 -0.031 0.000 0.832 11 D CB -0.119 40.635 40.800 -0.077 0.000 0.992 11 D HN 0.666 nan 8.370 nan 0.000 0.502 12 V N -2.392 117.537 119.914 0.025 0.000 3.380 12 V HA 0.410 4.530 4.120 0.000 0.000 0.268 12 V C 1.117 177.187 176.094 -0.039 0.000 1.168 12 V CA 0.620 62.912 62.300 -0.014 0.000 1.156 12 V CB -1.178 30.667 31.823 0.036 0.000 0.785 12 V HN 0.452 nan 8.190 nan 0.000 0.487 13 G N 0.798 109.577 108.800 -0.035 0.000 2.758 13 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 13 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 13 G C 0.199 174.970 174.900 -0.215 0.000 1.389 13 G CA 0.197 45.248 45.100 -0.081 0.000 0.845 13 G HN 1.610 nan 8.290 nan 0.000 0.572 14 S N -0.793 114.754 115.700 -0.254 0.000 2.554 14 S HA 0.548 5.018 4.470 0.000 0.000 0.226 14 S C 1.894 176.401 174.600 -0.155 0.000 0.980 14 S CA 0.937 58.847 58.200 -0.483 0.000 0.939 14 S CB 1.008 63.993 63.200 -0.358 0.000 0.832 14 S HN 2.114 nan 8.310 nan 0.000 0.486 15 A N 1.716 124.496 122.820 -0.067 0.000 2.218 15 A HA 0.293 4.613 4.320 0.000 0.000 0.209 15 A C 0.833 178.439 177.584 0.037 0.000 1.168 15 A CA 0.582 52.616 52.037 -0.005 0.000 0.804 15 A CB -0.226 18.762 19.000 -0.020 0.000 0.834 15 A HN 0.721 nan 8.150 nan 0.000 0.482 16 D N -1.859 118.583 120.400 0.070 0.000 2.727 16 D HA 0.161 4.801 4.640 0.000 0.000 0.264 16 D C 0.703 177.103 176.300 0.166 0.000 1.101 16 D CA 0.023 54.077 54.000 0.090 0.000 1.122 16 D CB 0.093 40.919 40.800 0.043 0.000 1.390 16 D HN -0.021 nan 8.370 nan 0.000 0.606 17 E N -0.028 120.238 120.200 0.110 0.000 2.482 17 E HA -0.028 4.322 4.350 0.000 0.000 0.196 17 E C 1.518 178.177 176.600 0.098 0.000 1.047 17 E CA 0.712 57.156 56.400 0.074 0.000 0.869 17 E CB -0.469 29.266 29.700 0.058 0.000 0.836 17 E HN 0.460 nan 8.360 nan 0.000 0.520 18 A N 3.250 126.187 122.820 0.195 0.000 1.859 18 A HA -0.274 4.046 4.320 0.000 0.000 0.217 18 A C 2.256 180.096 177.584 0.426 0.000 1.198 18 A CA 2.129 54.375 52.037 0.349 0.000 0.629 18 A CB -1.405 17.661 19.000 0.111 0.000 0.830 18 A HN 0.653 nan 8.150 nan 0.000 0.446 19 H N -0.768 118.377 119.070 0.127 0.000 2.457 19 H HA 0.082 4.638 4.556 0.000 0.000 0.297 19 H C 1.993 177.402 175.328 0.134 0.000 1.092 19 H CA 1.624 57.664 56.048 -0.013 0.000 1.309 19 H CB -0.939 28.363 29.762 -0.766 0.000 1.382 19 H HN 0.418 nan 8.280 nan 0.000 0.535 20 A N 1.917 124.333 122.820 -0.673 0.000 1.970 20 A HA 0.072 4.393 4.320 0.000 0.000 0.216 20 A C 2.831 180.365 177.584 -0.084 0.000 1.170 20 A CA 0.680 52.502 52.037 -0.358 0.000 0.645 20 A CB -0.685 18.087 19.000 -0.379 0.000 0.816 20 A HN 0.346 nan 8.150 nan 0.000 0.447 21 L N -0.683 120.535 121.223 -0.008 0.000 2.079 21 L HA -0.275 4.065 4.340 0.000 0.000 0.210 21 L C 2.702 179.509 176.870 -0.106 0.000 1.081 21 L CA 1.263 56.099 54.840 -0.007 0.000 0.752 21 L CB -0.958 41.147 42.059 0.076 0.000 0.896 21 L HN 0.471 nan 8.230 nan 0.000 0.433 22 C N 0.356 119.602 119.300 -0.091 0.000 2.413 22 C HA -0.179 4.281 4.460 0.000 0.000 0.277 22 C C 2.802 177.653 174.990 -0.231 0.000 1.228 22 C CA 0.928 59.845 59.018 -0.168 0.000 1.731 22 C CB -0.749 27.069 27.740 0.129 0.000 2.042 22 C HN 0.461 nan 8.230 nan 0.000 0.468 23 K N 0.499 120.825 120.400 -0.124 0.000 2.152 23 K HA -0.080 4.240 4.320 0.000 0.000 0.206 23 K C 2.180 178.685 176.600 -0.158 0.000 1.048 23 K CA 1.532 57.679 56.287 -0.233 0.000 0.933 23 K CB -0.495 31.970 32.500 -0.059 0.000 0.721 23 K HN 0.631 nan 8.250 nan 0.000 0.447 24 G N 1.443 110.233 108.800 -0.017 0.000 2.459 24 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 24 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 24 G C 1.611 176.499 174.900 -0.020 0.000 1.183 24 G CA 0.916 46.049 45.100 0.054 0.000 0.776 24 G HN 0.095 nan 8.290 nan 0.000 0.552 25 V N 1.067 120.913 119.914 -0.113 0.000 2.317 25 V HA -0.317 3.803 4.120 0.000 0.000 0.251 25 V C 2.922 178.904 176.094 -0.187 0.000 1.065 25 V CA 2.394 64.601 62.300 -0.154 0.000 1.049 25 V CB -0.470 31.226 31.823 -0.211 0.000 0.651 25 V HN 0.394 nan 8.190 nan 0.000 0.450 26 M N -1.866 117.573 119.600 -0.268 0.000 2.077 26 M HA -0.149 4.331 4.480 0.000 0.000 0.261 26 M C 2.332 178.477 176.300 -0.259 0.000 1.070 26 M CA 2.002 57.102 55.300 -0.333 0.000 1.125 26 M CB -0.549 31.769 32.600 -0.470 0.000 1.339 26 M HN 0.292 nan 8.290 nan 0.000 0.409 27 Y N 0.482 120.711 120.300 -0.118 0.000 2.193 27 Y HA -0.181 4.369 4.550 0.000 0.000 0.285 27 Y C 2.591 178.441 175.900 -0.084 0.000 1.166 27 Y CA 1.584 59.634 58.100 -0.084 0.000 1.181 27 Y CB -1.487 36.937 38.460 -0.060 0.000 0.976 27 Y HN 0.277 nan 8.280 nan 0.000 0.520 28 G N -1.436 107.397 108.800 0.054 0.000 2.421 28 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 28 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 28 G C 1.772 176.648 174.900 -0.040 0.000 1.143 28 G CA 1.011 46.115 45.100 0.007 0.000 0.784 28 G HN 0.310 nan 8.290 nan 0.000 0.541 29 V N 0.382 120.230 119.914 -0.110 0.000 2.488 29 V HA 0.332 4.452 4.120 0.000 0.000 0.246 29 V C 1.619 177.627 176.094 -0.144 0.000 1.046 29 V CA 1.603 63.783 62.300 -0.201 0.000 1.053 29 V CB 0.100 31.670 31.823 -0.422 0.000 0.679 29 V HN 0.415 nan 8.190 nan 0.000 0.458 30 A N 0.384 123.145 122.820 -0.098 0.000 3.216 30 A HA 0.533 4.853 4.320 0.000 0.000 0.321 30 A C -1.660 175.942 177.584 0.031 0.000 1.042 30 A CA -0.795 51.213 52.037 -0.050 0.000 0.838 30 A CB 0.442 19.392 19.000 -0.084 0.000 1.136 30 A HN 0.278 nan 8.150 nan 0.000 0.483 31 P HA -0.036 nan 4.420 nan 0.000 0.233 31 P C 1.120 178.464 177.300 0.073 0.000 1.167 31 P CA 1.278 64.427 63.100 0.082 0.000 0.770 31 P CB 0.373 32.094 31.700 0.034 0.000 0.837 32 A N -0.344 122.508 122.820 0.053 0.000 2.178 32 A HA 0.415 4.735 4.320 0.000 0.000 0.211 32 A C 1.383 179.008 177.584 0.068 0.000 1.157 32 A CA 0.263 52.328 52.037 0.047 0.000 0.780 32 A CB -0.603 18.413 19.000 0.026 0.000 0.828 32 A HN 0.279 nan 8.150 nan 0.000 0.476 33 A N -0.293 122.580 122.820 0.090 0.000 2.302 33 A HA 0.565 4.885 4.320 0.000 0.000 0.285 33 A C 0.235 177.912 177.584 0.156 0.000 1.105 33 A CA -0.065 52.026 52.037 0.091 0.000 0.816 33 A CB 0.118 19.133 19.000 0.025 0.000 1.067 33 A HN 0.182 nan 8.150 nan 0.000 0.489 34 T N 2.004 116.639 114.554 0.135 0.000 2.837 34 T HA 0.546 4.896 4.350 0.000 0.000 0.285 34 T C -0.247 174.520 174.700 0.112 0.000 0.984 34 T CA 0.202 62.399 62.100 0.162 0.000 1.049 34 T CB 0.293 69.252 68.868 0.152 0.000 0.947 34 T HN 0.402 nan 8.240 nan 0.000 0.472 35 I N 2.912 123.555 120.570 0.121 0.000 2.389 35 I HA 0.507 4.677 4.170 0.000 0.000 0.288 35 I C -0.477 175.733 176.117 0.154 0.000 0.999 35 I CA -1.079 60.255 61.300 0.056 0.000 1.129 35 I CB 1.842 39.764 38.000 -0.130 0.000 1.288 35 I HN 0.261 nan 8.210 nan 0.000 0.444 36 V N 5.940 125.954 119.914 0.166 0.000 2.495 36 V HA 0.400 4.520 4.120 0.000 0.000 0.298 36 V C -0.602 175.621 176.094 0.215 0.000 1.031 36 V CA -0.451 61.972 62.300 0.205 0.000 0.871 36 V CB 2.085 34.057 31.823 0.249 0.000 0.988 36 V HN 0.587 nan 8.190 nan 0.000 0.432 37 D N 5.757 126.292 120.400 0.224 0.000 2.351 37 D HA 0.301 4.941 4.640 0.000 0.000 0.251 37 D C 1.007 177.347 176.300 0.068 0.000 1.137 37 D CA 0.119 54.226 54.000 0.178 0.000 0.879 37 D CB 1.949 42.879 40.800 0.216 0.000 1.181 37 D HN 0.457 nan 8.370 nan 0.000 0.448 38 I N 0.476 121.022 120.570 -0.041 0.000 2.186 38 I HA -0.115 4.055 4.170 0.000 0.000 0.228 38 I C 1.389 177.443 176.117 -0.105 0.000 1.062 38 I CA 0.908 62.181 61.300 -0.045 0.000 1.347 38 I CB -0.010 37.955 38.000 -0.059 0.000 1.122 38 I HN 0.288 nan 8.210 nan 0.000 0.402 39 T N -1.302 113.121 114.554 -0.220 0.000 2.894 39 T HA 0.343 4.693 4.350 0.000 0.000 0.309 39 T C -0.149 174.249 174.700 -0.503 0.000 1.208 39 T CA -0.586 61.372 62.100 -0.236 0.000 1.016 39 T CB 1.025 69.838 68.868 -0.092 0.000 1.192 39 T HN 0.243 nan 8.240 nan 0.000 0.491 40 H N 1.745 120.735 119.070 -0.134 0.000 2.594 40 H HA 0.246 4.802 4.556 0.000 0.000 0.279 40 H C 0.172 175.432 175.328 -0.113 0.000 1.042 40 H CA -0.077 55.865 56.048 -0.177 0.000 1.177 40 H CB 0.689 30.268 29.762 -0.305 0.000 1.524 40 H HN 0.567 nan 8.280 nan 0.000 0.537 41 D N 1.332 121.728 120.400 -0.006 0.000 2.325 41 D HA 0.034 4.674 4.640 0.000 0.000 0.225 41 D C 0.630 176.972 176.300 0.070 0.000 1.096 41 D CA 0.016 54.026 54.000 0.018 0.000 0.844 41 D CB 1.006 41.811 40.800 0.007 0.000 0.925 41 D HN 0.022 nan 8.370 nan 0.000 0.513 42 V N 1.881 121.842 119.914 0.078 0.000 2.752 42 V HA -0.017 4.103 4.120 0.000 0.000 0.306 42 V C 1.162 177.206 176.094 -0.083 0.000 1.099 42 V CA -0.447 61.843 62.300 -0.018 0.000 1.240 42 V CB 0.171 31.937 31.823 -0.095 0.000 0.887 42 V HN 0.198 nan 8.190 nan 0.000 0.499 43 A N 8.405 131.156 122.820 -0.115 0.000 2.520 43 A HA 0.370 4.690 4.320 0.000 0.000 0.235 43 A C -1.706 175.753 177.584 -0.208 0.000 1.065 43 A CA -0.767 51.190 52.037 -0.134 0.000 0.764 43 A CB -0.363 18.576 19.000 -0.103 0.000 1.002 43 A HN 0.759 nan 8.150 nan 0.000 0.502 44 P HA 0.270 nan 4.420 nan 0.000 0.275 44 P C -0.313 176.545 177.300 -0.737 0.000 1.227 44 P CA 0.103 62.797 63.100 -0.677 0.000 0.781 44 P CB 0.072 31.196 31.700 -0.960 0.000 0.906 45 F N -1.099 118.843 119.950 -0.014 0.000 2.935 45 F HA -0.221 4.306 4.527 0.000 0.000 0.317 45 F C 0.422 176.208 175.800 -0.024 0.000 0.699 45 F CA 0.534 58.529 58.000 -0.009 0.000 1.127 45 F CB -2.703 36.291 39.000 -0.010 0.000 1.491 45 F HN 0.282 nan 8.300 nan 0.000 0.337 46 D N 1.251 121.666 120.400 0.025 0.000 2.479 46 D HA 0.433 5.073 4.640 0.000 0.000 0.218 46 D C 1.049 177.322 176.300 -0.045 0.000 1.131 46 D CA 0.103 54.099 54.000 -0.007 0.000 0.916 46 D CB 0.950 41.712 40.800 -0.065 0.000 1.022 46 D HN 0.055 nan 8.370 nan 0.000 0.515 47 V N 4.156 124.063 119.914 -0.013 0.000 2.719 47 V HA -0.087 4.033 4.120 0.000 0.000 0.252 47 V C 2.485 178.537 176.094 -0.071 0.000 1.065 47 V CA 1.099 63.374 62.300 -0.042 0.000 1.086 47 V CB -0.307 31.497 31.823 -0.031 0.000 0.700 47 V HN 0.449 nan 8.190 nan 0.000 0.467 48 R N 0.346 120.823 120.500 -0.038 0.000 2.093 48 R HA -0.146 4.194 4.340 0.000 0.000 0.224 48 R C 2.317 178.619 176.300 0.003 0.000 1.101 48 R CA 1.606 57.715 56.100 0.015 0.000 0.979 48 R CB -0.120 30.227 30.300 0.080 0.000 0.877 48 R HN 0.647 nan 8.270 nan 0.000 0.441 49 E N -0.489 119.642 120.200 -0.116 0.000 2.058 49 E HA -0.166 4.185 4.350 0.000 0.000 0.194 49 E C 1.779 178.043 176.600 -0.561 0.000 0.997 49 E CA 1.634 57.827 56.400 -0.345 0.000 0.801 49 E CB -0.379 29.071 29.700 -0.416 0.000 0.746 49 E HN 0.496 nan 8.360 nan 0.000 0.450 50 G N 0.533 109.108 108.800 -0.375 0.000 2.440 50 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 50 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 50 G C 1.670 176.534 174.900 -0.060 0.000 1.154 50 G CA 1.028 45.978 45.100 -0.249 0.000 0.767 50 G HN 0.445 nan 8.290 nan 0.000 0.552 51 A N 0.584 123.381 122.820 -0.039 0.000 1.902 51 A HA 0.061 4.381 4.320 0.000 0.000 0.217 51 A C 2.444 180.232 177.584 0.340 0.000 1.181 51 A CA 1.334 53.382 52.037 0.018 0.000 0.623 51 A CB -0.464 18.371 19.000 -0.275 0.000 0.818 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 L N -1.574 119.903 121.223 0.423 0.000 2.042 52 L HA -0.183 4.158 4.340 0.000 0.000 0.210 52 L C 2.458 179.605 176.870 0.461 0.000 1.076 52 L CA 1.157 56.260 54.840 0.438 0.000 0.749 52 L CB -0.498 41.749 42.059 0.314 0.000 0.893 52 L HN 0.348 nan 8.230 nan 0.000 0.432 53 F N -0.193 119.857 119.950 0.167 0.000 2.216 53 F HA -0.153 4.374 4.527 0.000 0.000 0.300 53 F C 2.231 178.105 175.800 0.123 0.000 1.085 53 F CA 0.966 59.039 58.000 0.122 0.000 1.326 53 F CB -0.809 38.229 39.000 0.063 0.000 1.027 53 F HN 0.024 nan 8.300 nan 0.000 0.497 54 L N -0.943 120.469 121.223 0.314 0.000 2.554 54 L HA 0.051 4.391 4.340 0.000 0.000 0.226 54 L C 2.427 179.418 176.870 0.202 0.000 1.137 54 L CA 0.449 55.412 54.840 0.204 0.000 0.863 54 L CB -0.652 41.483 42.059 0.126 0.000 0.985 54 L HN 0.030 nan 8.230 nan 0.000 0.451 55 A N 0.027 122.995 122.820 0.248 0.000 1.902 55 A HA -0.209 4.111 4.320 0.000 0.000 0.217 55 A C 1.754 179.433 177.584 0.159 0.000 1.181 55 A CA 1.789 53.951 52.037 0.208 0.000 0.623 55 A CB -0.271 18.838 19.000 0.182 0.000 0.818 55 A HN 0.344 nan 8.150 nan 0.000 0.443 56 D N -0.597 119.908 120.400 0.176 0.000 2.339 56 D HA 0.115 4.755 4.640 0.000 0.000 0.217 56 D C 1.676 178.110 176.300 0.223 0.000 1.050 56 D CA 0.238 54.345 54.000 0.178 0.000 0.856 56 D CB 0.368 41.267 40.800 0.165 0.000 0.922 56 D HN 0.234 nan 8.370 nan 0.000 0.518 57 V N 1.696 121.742 119.914 0.222 0.000 2.358 57 V HA -0.146 3.974 4.120 0.000 0.000 0.246 57 V C -0.607 175.661 176.094 0.290 0.000 1.047 57 V CA 1.524 63.993 62.300 0.281 0.000 1.035 57 V CB -1.125 30.791 31.823 0.155 0.000 0.658 57 V HN 0.115 nan 8.190 nan 0.000 0.452 58 P HA -0.228 nan 4.420 nan 0.000 0.216 58 P C 1.597 179.019 177.300 0.202 0.000 1.157 58 P CA 1.930 65.136 63.100 0.176 0.000 0.880 58 P CB -0.080 31.699 31.700 0.132 0.000 0.791 59 H N -1.212 117.924 119.070 0.110 0.000 2.389 59 H HA 0.032 4.588 4.556 0.000 0.000 0.299 59 H C 1.930 177.295 175.328 0.061 0.000 1.081 59 H CA 1.925 58.017 56.048 0.073 0.000 1.345 59 H CB -0.538 29.255 29.762 0.051 0.000 1.393 59 H HN -0.091 nan 8.280 nan 0.000 0.520 60 S N -0.757 114.954 115.700 0.019 0.000 2.428 60 S HA 0.060 4.530 4.470 0.000 0.000 0.230 60 S C -0.052 174.397 174.600 -0.252 0.000 1.014 60 S CA 0.154 58.270 58.200 -0.141 0.000 0.957 60 S CB -0.103 63.073 63.200 -0.040 0.000 0.784 60 S HN 0.207 nan 8.310 nan 0.000 0.499 61 F N 2.100 122.014 119.950 -0.061 0.000 2.397 61 F HA 0.401 4.928 4.527 -0.000 0.000 0.331 61 F C -2.011 173.724 175.800 -0.107 0.000 1.090 61 F CA -2.491 55.467 58.000 -0.071 0.000 1.065 61 F CB 0.625 39.602 39.000 -0.038 0.000 1.184 61 F HN -0.030 nan 8.300 nan 0.000 0.499 62 P HA 0.020 nan 4.420 nan 0.000 0.271 62 P C -0.101 177.147 177.300 -0.087 0.000 1.233 62 P CA 0.014 63.038 63.100 -0.127 0.000 0.789 62 P CB 0.593 32.088 31.700 -0.341 0.000 0.951 63 A N 1.496 124.303 122.820 -0.021 0.000 2.070 63 A HA -0.191 4.129 4.320 0.000 0.000 0.220 63 A C 1.338 178.978 177.584 0.094 0.000 1.159 63 A CA 1.629 53.701 52.037 0.058 0.000 0.656 63 A CB -1.728 17.315 19.000 0.073 0.000 0.800 63 A HN 0.811 nan 8.150 nan 0.000 0.453 64 H N -1.342 117.759 119.070 0.052 0.000 2.708 64 H HA 0.421 4.977 4.556 0.000 0.000 0.309 64 H C -0.369 175.081 175.328 0.205 0.000 1.084 64 H CA 0.426 56.470 56.048 -0.007 0.000 1.165 64 H CB -0.935 28.772 29.762 -0.092 0.000 1.388 64 H HN 0.070 nan 8.280 nan 0.000 0.553 65 T N 0.875 115.543 114.554 0.190 0.000 2.859 65 T HA 0.409 4.759 4.350 0.000 0.000 0.281 65 T C -0.224 174.549 174.700 0.122 0.000 1.005 65 T CA -0.835 61.333 62.100 0.114 0.000 1.025 65 T CB 2.086 70.977 68.868 0.037 0.000 0.977 65 T HN 0.156 nan 8.240 nan 0.000 0.458 66 V N 4.159 124.089 119.914 0.026 0.000 2.370 66 V HA 0.396 4.516 4.120 0.000 0.000 0.279 66 V C 0.006 176.047 176.094 -0.089 0.000 1.029 66 V CA -0.707 61.552 62.300 -0.069 0.000 0.870 66 V CB 0.820 32.598 31.823 -0.075 0.000 0.984 66 V HN 0.775 nan 8.190 nan 0.000 0.451 67 I N 4.891 125.406 120.570 -0.092 0.000 2.306 67 I HA 0.277 4.447 4.170 0.000 0.000 0.288 67 I C 0.073 176.166 176.117 -0.039 0.000 1.036 67 I CA 0.002 61.243 61.300 -0.097 0.000 1.221 67 I CB 0.946 38.889 38.000 -0.095 0.000 1.385 67 I HN 0.615 nan 8.210 nan 0.000 0.472 68 C N 7.025 126.326 119.300 0.002 0.000 2.273 68 C HA 0.868 5.328 4.460 0.000 0.000 0.328 68 C C 0.318 175.420 174.990 0.186 0.000 1.275 68 C CA -0.111 58.943 59.018 0.059 0.000 1.704 68 C CB -0.544 27.195 27.740 -0.002 0.000 2.326 68 C HN 0.854 nan 8.230 nan 0.000 0.517 69 A N 4.470 127.382 122.820 0.153 0.000 2.486 69 A HA 0.813 5.133 4.320 0.000 0.000 0.300 69 A C -0.463 177.218 177.584 0.161 0.000 1.048 69 A CA -0.265 51.864 52.037 0.153 0.000 0.696 69 A CB 1.830 20.865 19.000 0.059 0.000 1.278 69 A HN 0.781 nan 8.150 nan 0.000 0.405 70 T N 1.546 116.215 114.554 0.192 0.000 3.355 70 T HA 0.507 4.857 4.350 0.000 0.000 0.324 70 T C -1.838 172.991 174.700 0.215 0.000 0.932 70 T CA -0.105 62.142 62.100 0.245 0.000 1.032 70 T CB 0.506 69.617 68.868 0.405 0.000 1.027 70 T HN 0.915 nan 8.240 nan 0.000 0.456 71 V N 6.331 126.338 119.914 0.156 0.000 2.462 71 V HA 0.472 4.592 4.120 0.000 0.000 0.288 71 V C -1.078 175.137 176.094 0.202 0.000 1.020 71 V CA -0.630 61.755 62.300 0.142 0.000 0.857 71 V CB 1.469 33.321 31.823 0.048 0.000 1.013 71 V HN 0.922 nan 8.190 nan 0.000 0.431 72 Y N 6.950 127.325 120.300 0.125 0.000 2.569 72 Y HA 0.288 4.838 4.550 0.000 0.000 0.310 72 Y C -1.687 174.267 175.900 0.090 0.000 1.021 72 Y CA -1.543 56.625 58.100 0.112 0.000 1.152 72 Y CB 2.283 40.837 38.460 0.156 0.000 1.140 72 Y HN 0.537 nan 8.280 nan 0.000 0.621 73 P HA -0.108 nan 4.420 nan 0.000 0.230 73 P C 0.137 177.475 177.300 0.064 0.000 1.158 73 P CA 1.081 64.273 63.100 0.153 0.000 0.769 73 P CB 0.335 32.100 31.700 0.109 0.000 0.807 74 E N -0.518 119.794 120.200 0.186 0.000 2.403 74 E HA 0.038 4.388 4.350 0.000 0.000 0.187 74 E C 0.729 177.301 176.600 -0.047 0.000 1.073 74 E CA 0.013 56.483 56.400 0.117 0.000 0.888 74 E CB -0.823 28.988 29.700 0.184 0.000 1.035 74 E HN 0.078 nan 8.360 nan 0.000 0.471 75 T N -0.009 114.359 114.554 -0.309 0.000 2.928 75 T HA 0.275 4.625 4.350 0.000 0.000 0.305 75 T C 1.191 175.380 174.700 -0.851 0.000 1.035 75 T CA 1.024 62.582 62.100 -0.903 0.000 1.145 75 T CB 0.254 68.705 68.868 -0.695 0.000 0.963 75 T HN 0.521 nan 8.240 nan 0.000 0.545 76 G N 3.226 111.084 108.800 -1.570 0.000 2.160 76 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 76 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 76 G C 0.226 174.937 174.900 -0.316 0.000 1.022 76 G CA 0.726 45.269 45.100 -0.929 0.000 0.741 76 G HN 1.413 nan 8.290 nan 0.000 0.508 77 T N -4.747 109.683 114.554 -0.208 0.000 2.693 77 T HA 0.798 5.148 4.350 0.000 0.000 0.278 77 T C 1.408 176.111 174.700 0.004 0.000 0.994 77 T CA 0.316 62.377 62.100 -0.065 0.000 1.033 77 T CB 1.289 70.117 68.868 -0.067 0.000 1.342 77 T HN 1.375 nan 8.240 nan 0.000 0.538 78 A N 0.644 123.438 122.820 -0.043 0.000 2.239 78 A HA 0.268 4.588 4.320 0.000 0.000 0.209 78 A C 1.425 178.809 177.584 -0.332 0.000 1.171 78 A CA 0.925 52.874 52.037 -0.146 0.000 0.768 78 A CB -1.351 17.591 19.000 -0.096 0.000 0.790 78 A HN 1.066 nan 8.150 nan 0.000 0.478 79 T N 0.373 114.858 114.554 -0.115 0.000 2.727 79 T HA 0.326 4.676 4.350 0.000 0.000 0.295 79 T C 0.018 174.767 174.700 0.083 0.000 0.915 79 T CA -0.604 61.460 62.100 -0.059 0.000 1.066 79 T CB -0.165 68.733 68.868 0.050 0.000 0.891 79 T HN 0.374 nan 8.240 nan 0.000 0.516 80 H N 2.997 122.185 119.070 0.197 0.000 2.544 80 H HA 0.363 4.919 4.556 0.000 0.000 0.365 80 H C 0.782 176.220 175.328 0.184 0.000 1.268 80 H CA -0.525 55.647 56.048 0.207 0.000 1.400 80 H CB 0.865 30.694 29.762 0.113 0.000 1.538 80 H HN 0.600 nan 8.280 nan 0.000 0.597 81 T N 2.314 117.072 114.554 0.340 0.000 2.909 81 T HA 0.476 4.826 4.350 0.000 0.000 0.289 81 T C 0.752 175.521 174.700 0.115 0.000 1.005 81 T CA -0.592 61.621 62.100 0.188 0.000 1.084 81 T CB 0.297 69.294 68.868 0.214 0.000 0.975 81 T HN 0.450 nan 8.240 nan 0.000 0.509 82 I N -0.717 119.889 120.570 0.061 0.000 2.689 82 I HA 0.924 5.094 4.170 0.000 0.000 0.299 82 I C -0.715 175.423 176.117 0.034 0.000 1.059 82 I CA -1.545 59.785 61.300 0.048 0.000 1.055 82 I CB 2.107 40.127 38.000 0.033 0.000 1.243 82 I HN 0.622 nan 8.210 nan 0.000 0.425 83 A N 4.749 127.598 122.820 0.049 0.000 2.356 83 A HA 0.847 5.167 4.320 0.000 0.000 0.310 83 A C -0.974 176.643 177.584 0.054 0.000 1.075 83 A CA -0.610 51.444 52.037 0.028 0.000 0.746 83 A CB 1.685 20.685 19.000 0.001 0.000 1.221 83 A HN 0.574 nan 8.150 nan 0.000 0.443 84 V N 2.351 122.277 119.914 0.020 0.000 2.638 84 V HA 0.525 4.645 4.120 0.000 0.000 0.306 84 V C 0.057 176.154 176.094 0.006 0.000 1.052 84 V CA -0.711 61.606 62.300 0.028 0.000 0.885 84 V CB 1.817 33.647 31.823 0.012 0.000 0.999 84 V HN 0.966 nan 8.190 nan 0.000 0.424 85 R N 3.653 124.169 120.500 0.027 0.000 2.265 85 R HA 0.441 4.781 4.340 0.000 0.000 0.319 85 R C -0.130 176.190 176.300 0.033 0.000 1.006 85 R CA -0.399 55.713 56.100 0.020 0.000 0.880 85 R CB 0.901 31.223 30.300 0.036 0.000 1.077 85 R HN 0.958 nan 8.270 nan 0.000 0.454 86 N N 2.045 120.766 118.700 0.035 0.000 2.491 86 N HA 0.033 4.773 4.740 0.000 0.000 0.279 86 N C 0.177 175.718 175.510 0.052 0.000 1.236 86 N CA -0.415 52.660 53.050 0.042 0.000 0.982 86 N CB 0.519 39.031 38.487 0.041 0.000 1.194 86 N HN 0.549 nan 8.380 nan 0.000 0.582 87 E N -0.682 119.548 120.200 0.049 0.000 2.204 87 E HA -0.203 4.147 4.350 0.000 0.000 0.195 87 E C 0.979 177.614 176.600 0.059 0.000 0.990 87 E CA 0.947 57.377 56.400 0.050 0.000 0.821 87 E CB -0.039 29.686 29.700 0.042 0.000 0.750 87 E HN 0.651 nan 8.360 nan 0.000 0.477 88 K N -0.287 120.154 120.400 0.069 0.000 2.365 88 K HA -0.045 4.275 4.320 0.000 0.000 0.197 88 K C 1.063 177.717 176.600 0.091 0.000 1.042 88 K CA 0.899 57.232 56.287 0.077 0.000 0.987 88 K CB 0.332 32.882 32.500 0.083 0.000 0.779 88 K HN 0.204 nan 8.250 nan 0.000 0.484 89 G N 0.667 109.530 108.800 0.106 0.000 2.163 89 G HA2 -0.233 3.727 3.960 0.000 0.000 0.213 89 G HA3 -0.233 3.727 3.960 0.000 0.000 0.213 89 G C -0.461 174.598 174.900 0.266 0.000 0.991 89 G CA -0.053 45.139 45.100 0.153 0.000 0.653 89 G HN 0.391 nan 8.290 nan 0.000 0.518 90 Q N -0.368 119.537 119.800 0.175 0.000 2.312 90 Q HA 0.720 5.060 4.340 0.000 0.000 0.236 90 Q C 0.408 176.399 176.000 -0.015 0.000 0.965 90 Q CA -0.177 55.712 55.803 0.144 0.000 0.894 90 Q CB 1.277 30.069 28.738 0.090 0.000 1.225 90 Q HN 0.412 nan 8.270 nan 0.000 0.478 91 L N 1.691 122.802 121.223 -0.185 0.000 2.334 91 L HA 0.576 4.916 4.340 0.000 0.000 0.272 91 L C -1.027 175.778 176.870 -0.109 0.000 1.020 91 L CA -0.891 53.829 54.840 -0.200 0.000 0.812 91 L CB 0.978 42.822 42.059 -0.358 0.000 1.264 91 L HN 0.390 nan 8.230 nan 0.000 0.439 92 L N 2.579 123.759 121.223 -0.072 0.000 2.470 92 L HA 0.584 4.924 4.340 0.000 0.000 0.268 92 L C -0.864 175.986 176.870 -0.033 0.000 0.964 92 L CA -0.328 54.485 54.840 -0.045 0.000 0.839 92 L CB 1.982 44.026 42.059 -0.025 0.000 1.276 92 L HN 0.125 nan 8.230 nan 0.000 0.403 93 V N 1.438 121.337 119.914 -0.025 0.000 2.487 93 V HA 1.033 5.153 4.120 0.000 0.000 0.298 93 V C 0.304 176.404 176.094 0.011 0.000 1.028 93 V CA -0.231 62.065 62.300 -0.007 0.000 0.860 93 V CB 1.367 33.183 31.823 -0.011 0.000 0.991 93 V HN 0.949 nan 8.190 nan 0.000 0.427 94 G N 4.784 113.586 108.800 0.003 0.000 2.356 94 G HA2 0.549 4.509 3.960 0.000 0.000 0.294 94 G HA3 0.549 4.509 3.960 0.000 0.000 0.294 94 G C -3.493 171.339 174.900 -0.113 0.000 1.423 94 G CA -0.877 44.207 45.100 -0.027 0.000 0.806 94 G HN 0.454 nan 8.290 nan 0.000 0.527 95 P HA 0.079 nan 4.420 nan 0.000 0.265 95 P C -0.360 176.781 177.300 -0.266 0.000 1.193 95 P CA -0.139 62.592 63.100 -0.615 0.000 0.765 95 P CB 0.664 31.636 31.700 -1.214 0.000 0.823 96 N N 3.230 121.845 118.700 -0.142 0.000 3.178 96 N HA -0.036 4.704 4.740 0.000 0.000 0.300 96 N C 0.201 175.657 175.510 -0.090 0.000 1.242 96 N CA -0.095 52.912 53.050 -0.072 0.000 1.192 96 N CB -1.165 37.326 38.487 0.006 0.000 1.463 96 N HN 0.288 nan 8.380 nan 0.000 0.539 97 N N 0.195 118.818 118.700 -0.129 0.000 2.241 97 N HA 0.202 4.942 4.740 0.000 0.000 0.238 97 N C 0.889 176.340 175.510 -0.098 0.000 1.244 97 N CA 0.103 53.093 53.050 -0.101 0.000 0.880 97 N CB 0.211 38.634 38.487 -0.107 0.000 1.179 97 N HN 0.206 nan 8.380 nan 0.000 0.513 98 G N 0.410 109.140 108.800 -0.116 0.000 2.176 98 G HA2 -0.303 3.657 3.960 0.000 0.000 0.232 98 G HA3 -0.303 3.657 3.960 0.000 0.000 0.232 98 G C 0.624 175.397 174.900 -0.210 0.000 0.986 98 G CA 0.300 45.308 45.100 -0.154 0.000 0.643 98 G HN 0.345 nan 8.290 nan 0.000 0.522 99 L N 0.564 121.687 121.223 -0.166 0.000 2.083 99 L HA 0.275 4.615 4.340 0.000 0.000 0.209 99 L C 2.285 179.056 176.870 -0.165 0.000 1.083 99 L CA 2.336 57.081 54.840 -0.159 0.000 0.752 99 L CB -0.220 41.771 42.059 -0.114 0.000 0.899 99 L HN 0.377 nan 8.230 nan 0.000 0.433 100 L N -1.035 120.103 121.223 -0.141 0.000 2.612 100 L HA 0.058 4.398 4.340 0.000 0.000 0.230 100 L C 2.100 178.887 176.870 -0.138 0.000 1.140 100 L CA 0.092 54.870 54.840 -0.104 0.000 0.896 100 L CB -0.406 41.615 42.059 -0.063 0.000 1.065 100 L HN 0.178 nan 8.230 nan 0.000 0.447 101 S N 0.520 116.057 115.700 -0.272 0.000 2.365 101 S HA -0.179 4.291 4.470 0.000 0.000 0.225 101 S C 1.570 176.063 174.600 -0.178 0.000 1.039 101 S CA 1.695 59.709 58.200 -0.310 0.000 1.033 101 S CB -0.272 62.573 63.200 -0.593 0.000 0.887 101 S HN 0.376 nan 8.310 nan 0.000 0.447 102 F N 1.359 121.298 119.950 -0.020 0.000 2.473 102 F HA 0.402 4.929 4.527 0.000 0.000 0.294 102 F C 2.457 178.242 175.800 -0.025 0.000 1.103 102 F CA -0.363 57.606 58.000 -0.050 0.000 1.442 102 F CB -1.298 37.661 39.000 -0.069 0.000 1.097 102 F HN 0.149 nan 8.300 nan 0.000 0.547 103 A N 0.764 123.668 122.820 0.140 0.000 1.908 103 A HA -0.158 4.162 4.320 0.000 0.000 0.218 103 A C 2.212 179.837 177.584 0.067 0.000 1.181 103 A CA 1.578 53.672 52.037 0.095 0.000 0.627 103 A CB -1.157 17.878 19.000 0.059 0.000 0.818 103 A HN 0.405 nan 8.150 nan 0.000 0.445 104 L N -0.708 120.541 121.223 0.042 0.000 2.291 104 L HA -0.109 4.231 4.340 0.000 0.000 0.214 104 L C 1.580 178.475 176.870 0.041 0.000 1.120 104 L CA 0.752 55.611 54.840 0.032 0.000 0.799 104 L CB -0.474 41.590 42.059 0.008 0.000 0.925 104 L HN 0.276 nan 8.230 nan 0.000 0.446 105 D N 0.339 120.776 120.400 0.061 0.000 2.219 105 D HA -0.090 4.550 4.640 0.000 0.000 0.205 105 D C 2.100 178.417 176.300 0.027 0.000 0.970 105 D CA 1.264 55.293 54.000 0.047 0.000 0.851 105 D CB 0.293 41.127 40.800 0.056 0.000 0.943 105 D HN 0.306 nan 8.370 nan 0.000 0.488 106 A N -0.712 122.133 122.820 0.041 0.000 2.030 106 A HA 0.137 4.457 4.320 0.000 0.000 0.215 106 A C 1.128 178.739 177.584 0.045 0.000 1.164 106 A CA 0.315 52.373 52.037 0.035 0.000 0.697 106 A CB 0.482 19.518 19.000 0.060 0.000 0.827 106 A HN 0.071 nan 8.150 nan 0.000 0.457 107 S N 0.498 116.228 115.700 0.050 0.000 2.511 107 S HA 0.505 4.975 4.470 0.000 0.000 0.233 107 S C -3.148 171.476 174.600 0.040 0.000 1.104 107 S CA -1.391 56.838 58.200 0.050 0.000 1.129 107 S CB 0.857 64.096 63.200 0.065 0.000 1.159 107 S HN 0.006 nan 8.310 nan 0.000 0.451 108 P HA 0.158 nan 4.420 nan 0.000 0.268 108 P C -0.592 176.724 177.300 0.026 0.000 1.208 108 P CA -0.124 62.992 63.100 0.026 0.000 0.777 108 P CB 0.353 32.066 31.700 0.022 0.000 0.875 109 A N 2.647 125.478 122.820 0.020 0.000 2.566 109 A HA 0.079 4.399 4.320 0.000 0.000 0.245 109 A C 1.229 178.825 177.584 0.020 0.000 1.056 109 A CA 0.211 52.260 52.037 0.019 0.000 0.757 109 A CB -0.619 18.388 19.000 0.011 0.000 0.979 109 A HN 0.424 nan 8.150 nan 0.000 0.508 110 V N 2.050 121.981 119.914 0.027 0.000 2.922 110 V HA 0.173 4.293 4.120 0.000 0.000 0.242 110 V C 0.862 176.974 176.094 0.029 0.000 1.094 110 V CA 1.508 63.825 62.300 0.028 0.000 1.106 110 V CB -0.457 31.388 31.823 0.036 0.000 0.799 110 V HN 0.923 nan 8.190 nan 0.000 0.474 111 E N -1.075 119.151 120.200 0.043 0.000 2.314 111 E HA 0.539 4.889 4.350 0.000 0.000 0.272 111 E C -1.953 174.689 176.600 0.069 0.000 0.884 111 E CA -0.447 55.985 56.400 0.054 0.000 0.753 111 E CB 2.529 32.294 29.700 0.110 0.000 1.213 111 E HN 0.240 nan 8.360 nan 0.000 0.432 112 C N 4.338 123.641 119.300 0.005 0.000 2.686 112 C HA 0.598 5.058 4.460 0.000 0.000 0.318 112 C C -1.525 173.371 174.990 -0.155 0.000 1.160 112 C CA -0.292 58.734 59.018 0.013 0.000 1.396 112 C CB 0.725 28.456 27.740 -0.015 0.000 1.924 112 C HN 0.811 nan 8.230 nan 0.000 0.471 113 H N 2.606 121.668 119.070 -0.014 0.000 2.637 113 H HA 0.358 4.915 4.556 0.000 0.000 0.363 113 H C -0.713 174.603 175.328 -0.019 0.000 1.131 113 H CA -0.434 55.602 56.048 -0.020 0.000 1.183 113 H CB 1.975 31.721 29.762 -0.026 0.000 1.637 113 H HN 0.668 nan 8.280 nan 0.000 0.531 114 E N 1.556 121.791 120.200 0.059 0.000 2.354 114 E HA 0.172 4.522 4.350 0.000 0.000 0.269 114 E C -0.397 176.209 176.600 0.010 0.000 1.036 114 E CA -0.535 55.877 56.400 0.020 0.000 0.876 114 E CB 1.511 31.173 29.700 -0.064 0.000 1.009 114 E HN 0.182 nan 8.360 nan 0.000 0.416 115 V N 5.523 125.441 119.914 0.008 0.000 2.339 115 V HA 0.067 4.187 4.120 0.000 0.000 0.261 115 V C 0.721 176.780 176.094 -0.058 0.000 1.058 115 V CA 0.201 62.493 62.300 -0.013 0.000 0.897 115 V CB 0.030 31.855 31.823 0.003 0.000 1.052 115 V HN 0.670 nan 8.190 nan 0.000 0.480 116 L N 2.410 123.588 121.223 -0.076 0.000 2.803 116 L HA 0.257 4.597 4.340 0.000 0.000 0.246 116 L C 1.344 178.164 176.870 -0.083 0.000 1.100 116 L CA 0.265 55.046 54.840 -0.098 0.000 0.919 116 L CB 0.587 42.574 42.059 -0.120 0.000 1.285 116 L HN 0.595 nan 8.230 nan 0.000 0.522 117 S N 1.389 117.042 115.700 -0.078 0.000 2.498 117 S HA 0.123 4.593 4.470 0.000 0.000 0.281 117 S C -1.415 173.127 174.600 -0.097 0.000 1.265 117 S CA -1.139 57.011 58.200 -0.084 0.000 1.071 117 S CB 0.906 64.051 63.200 -0.091 0.000 0.894 117 S HN -0.066 nan 8.310 nan 0.000 0.491 118 P HA -0.120 nan 4.420 nan 0.000 0.217 118 P C 0.491 177.729 177.300 -0.104 0.000 1.151 118 P CA 1.127 64.177 63.100 -0.083 0.000 0.849 118 P CB 0.056 31.719 31.700 -0.062 0.000 0.787 119 D N -1.340 118.981 120.400 -0.131 0.000 2.378 119 D HA -0.054 4.586 4.640 0.000 0.000 0.227 119 D C 1.290 177.360 176.300 -0.383 0.000 1.012 119 D CA 0.760 54.645 54.000 -0.191 0.000 0.905 119 D CB -0.024 40.675 40.800 -0.168 0.000 0.895 119 D HN 0.230 nan 8.370 nan 0.000 0.532 120 V N -3.390 116.327 119.914 -0.327 0.000 3.253 120 V HA 0.355 4.475 4.120 0.000 0.000 0.320 120 V C 0.393 176.452 176.094 -0.058 0.000 1.442 120 V CA -0.377 61.669 62.300 -0.423 0.000 1.097 120 V CB -0.313 31.363 31.823 -0.245 0.000 1.008 120 V HN -0.156 nan 8.190 nan 0.000 0.463 121 M N 1.609 121.171 119.600 -0.063 0.000 2.705 121 M HA 0.485 4.965 4.480 0.000 0.000 0.311 121 M C -0.471 175.830 176.300 0.002 0.000 1.214 121 M CA -0.412 54.870 55.300 -0.031 0.000 0.920 121 M CB 1.810 34.361 32.600 -0.083 0.000 1.687 121 M HN 0.177 nan 8.290 nan 0.000 0.481 122 N N 1.502 120.187 118.700 -0.024 0.000 2.439 122 N HA 0.146 4.886 4.740 0.000 0.000 0.249 122 N C -1.452 174.039 175.510 -0.032 0.000 1.003 122 N CA -0.217 52.816 53.050 -0.027 0.000 0.942 122 N CB 0.893 39.338 38.487 -0.070 0.000 1.115 122 N HN 0.407 nan 8.380 nan 0.000 0.505 123 Q N 2.716 122.505 119.800 -0.019 0.000 2.235 123 Q HA 0.469 4.809 4.340 0.000 0.000 0.256 123 Q C -2.016 173.981 176.000 -0.006 0.000 0.951 123 Q CA -1.623 54.171 55.803 -0.015 0.000 0.890 123 Q CB 1.216 29.945 28.738 -0.015 0.000 1.279 123 Q HN 0.631 nan 8.270 nan 0.000 0.444 124 P HA 0.205 nan 4.420 nan 0.000 0.279 124 P C -0.517 176.792 177.300 0.016 0.000 1.239 124 P CA -0.434 62.671 63.100 0.008 0.000 0.789 124 P CB 0.758 32.469 31.700 0.019 0.000 0.933 125 V N 3.133 123.054 119.914 0.012 0.000 2.521 125 V HA 0.067 4.187 4.120 0.000 0.000 0.286 125 V C 0.761 176.920 176.094 0.108 0.000 1.034 125 V CA 0.307 62.623 62.300 0.026 0.000 1.045 125 V CB 0.151 31.949 31.823 -0.041 0.000 0.974 125 V HN 0.652 nan 8.190 nan 0.000 0.480 126 T N 8.374 123.019 114.554 0.150 0.000 2.771 126 T HA 0.247 4.597 4.350 0.000 0.000 0.291 126 T C -1.721 173.125 174.700 0.244 0.000 0.954 126 T CA -1.144 61.064 62.100 0.180 0.000 1.045 126 T CB 1.557 70.533 68.868 0.181 0.000 0.917 126 T HN 0.480 nan 8.240 nan 0.000 0.484 127 P HA -0.058 nan 4.420 nan 0.000 0.222 127 P C 1.535 178.753 177.300 -0.136 0.000 1.147 127 P CA 0.783 63.913 63.100 0.049 0.000 0.790 127 P CB -0.062 31.639 31.700 0.002 0.000 0.780 128 T N -7.570 106.980 114.554 -0.007 0.000 3.107 128 T HA 0.039 4.389 4.350 0.000 0.000 0.249 128 T C 0.308 175.068 174.700 0.099 0.000 1.096 128 T CA -0.127 61.953 62.100 -0.033 0.000 1.012 128 T CB -0.467 68.383 68.868 -0.031 0.000 0.977 128 T HN 0.019 nan 8.240 nan 0.000 0.527 129 W N 1.211 122.515 121.300 0.006 0.000 1.187 129 W HA 0.465 5.125 4.660 -0.000 0.000 0.297 129 W C -0.511 176.106 176.519 0.163 0.000 0.842 129 W CA -2.577 54.807 57.345 0.065 0.000 2.286 129 W CB -0.380 29.124 29.460 0.073 0.000 1.736 129 W HN 0.066 nan 8.180 nan 0.000 0.507 130 Y N 0.205 120.544 120.300 0.065 0.000 2.283 130 Y HA -0.175 4.375 4.550 0.000 0.000 0.285 130 Y C 2.399 178.362 175.900 0.105 0.000 1.176 130 Y CA 1.767 59.847 58.100 -0.034 0.000 1.229 130 Y CB -1.322 36.932 38.460 -0.343 0.000 0.975 130 Y HN 0.235 nan 8.280 nan 0.000 0.537 131 G N -0.586 108.483 108.800 0.448 0.000 2.469 131 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 131 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 131 G C 1.850 176.810 174.900 0.099 0.000 1.150 131 G CA 1.376 46.756 45.100 0.466 0.000 0.763 131 G HN 0.407 nan 8.290 nan 0.000 0.561 132 K N -0.304 119.864 120.400 -0.386 0.000 2.121 132 K HA 0.006 4.326 4.320 0.000 0.000 0.203 132 K C 1.800 178.200 176.600 -0.335 0.000 1.041 132 K CA 0.892 56.788 56.287 -0.652 0.000 0.969 132 K CB 0.102 31.642 32.500 -1.600 0.000 0.799 132 K HN 0.039 nan 8.250 nan 0.000 0.456 133 D N 0.423 120.689 120.400 -0.223 0.000 2.269 133 D HA -0.011 4.629 4.640 0.000 0.000 0.208 133 D C 1.673 177.913 176.300 -0.100 0.000 0.963 133 D CA 0.922 54.844 54.000 -0.130 0.000 0.864 133 D CB 0.394 41.154 40.800 -0.067 0.000 0.936 133 D HN 0.325 nan 8.370 nan 0.000 0.505 134 I N -0.957 119.570 120.570 -0.073 0.000 3.650 134 I HA -0.064 4.106 4.170 0.000 0.000 0.261 134 I C 2.098 178.220 176.117 0.007 0.000 1.154 134 I CA 0.136 61.399 61.300 -0.061 0.000 1.418 134 I CB -0.123 37.796 38.000 -0.134 0.000 1.539 134 I HN -0.223 nan 8.210 nan 0.000 0.449 135 V N 1.952 121.916 119.914 0.083 0.000 2.220 135 V HA -0.303 3.817 4.120 0.000 0.000 0.246 135 V C 2.792 178.883 176.094 -0.006 0.000 1.049 135 V CA 2.468 64.823 62.300 0.092 0.000 1.003 135 V CB -1.295 30.652 31.823 0.207 0.000 0.634 135 V HN 0.496 nan 8.190 nan 0.000 0.444 136 A N 0.070 122.852 122.820 -0.062 0.000 1.883 136 A HA -0.143 4.177 4.320 0.000 0.000 0.217 136 A C 2.430 179.896 177.584 -0.197 0.000 1.186 136 A CA 2.505 54.415 52.037 -0.212 0.000 0.624 136 A CB -1.020 17.789 19.000 -0.318 0.000 0.822 136 A HN 0.641 nan 8.150 nan 0.000 0.444 137 A N -1.246 121.488 122.820 -0.143 0.000 1.902 137 A HA -0.223 4.097 4.320 0.000 0.000 0.217 137 A C 2.426 180.014 177.584 0.007 0.000 1.181 137 A CA 1.786 53.763 52.037 -0.101 0.000 0.623 137 A CB -1.419 17.567 19.000 -0.025 0.000 0.818 137 A HN 0.806 nan 8.150 nan 0.000 0.443 138 C N -0.787 118.530 119.300 0.029 0.000 2.446 138 C HA 0.117 4.577 4.460 0.000 0.000 0.277 138 C C 3.179 178.173 174.990 0.006 0.000 1.275 138 C CA 1.118 60.172 59.018 0.060 0.000 1.727 138 C CB -1.360 26.388 27.740 0.014 0.000 2.010 138 C HN 0.682 nan 8.230 nan 0.000 0.486 139 A N 0.475 123.261 122.820 -0.057 0.000 1.908 139 A HA 0.027 4.347 4.320 0.000 0.000 0.218 139 A C 2.477 179.992 177.584 -0.115 0.000 1.181 139 A CA 2.437 54.419 52.037 -0.093 0.000 0.627 139 A CB -1.193 17.726 19.000 -0.136 0.000 0.818 139 A HN 0.848 nan 8.150 nan 0.000 0.445 140 A N -1.303 121.414 122.820 -0.172 0.000 1.898 140 A HA -0.179 4.141 4.320 0.000 0.000 0.216 140 A C 2.039 179.500 177.584 -0.205 0.000 1.181 140 A CA 1.535 53.440 52.037 -0.222 0.000 0.620 140 A CB -0.956 17.857 19.000 -0.311 0.000 0.819 140 A HN 0.660 nan 8.150 nan 0.000 0.442 141 H N -0.228 118.796 119.070 -0.077 0.000 2.352 141 H HA -0.086 4.470 4.556 0.000 0.000 0.299 141 H C 2.059 177.358 175.328 -0.050 0.000 1.097 141 H CA 1.768 57.781 56.048 -0.059 0.000 1.311 141 H CB -0.299 29.425 29.762 -0.063 0.000 1.377 141 H HN 0.416 nan 8.280 nan 0.000 0.504 142 L N -0.063 121.190 121.223 0.050 0.000 2.109 142 L HA -0.078 4.262 4.340 0.000 0.000 0.207 142 L C 2.845 179.728 176.870 0.020 0.000 1.086 142 L CA 0.775 55.619 54.840 0.006 0.000 0.760 142 L CB -0.399 41.628 42.059 -0.054 0.000 0.910 142 L HN 0.186 nan 8.230 nan 0.000 0.437 143 A N -0.050 122.772 122.820 0.002 0.000 2.019 143 A HA -0.085 4.235 4.320 0.000 0.000 0.219 143 A C 2.262 179.869 177.584 0.038 0.000 1.164 143 A CA 1.523 53.582 52.037 0.037 0.000 0.644 143 A CB -0.478 18.519 19.000 -0.004 0.000 0.805 143 A HN 0.388 nan 8.150 nan 0.000 0.449 144 A N -2.092 120.736 122.820 0.014 0.000 2.251 144 A HA 0.438 4.758 4.320 0.000 0.000 0.209 144 A C 1.618 179.225 177.584 0.038 0.000 1.187 144 A CA 1.160 53.206 52.037 0.015 0.000 0.823 144 A CB -0.660 18.335 19.000 -0.008 0.000 0.846 144 A HN 1.754 nan 8.150 nan 0.000 0.486 145 G N -1.807 107.023 108.800 0.050 0.000 2.192 145 G HA2 -0.186 3.775 3.960 0.000 0.000 0.193 145 G HA3 -0.186 3.775 3.960 0.000 0.000 0.193 145 G C 0.352 175.274 174.900 0.038 0.000 0.999 145 G CA 0.061 45.189 45.100 0.047 0.000 0.659 145 G HN 0.521 nan 8.290 nan 0.000 0.503 146 T N 2.526 117.104 114.554 0.039 0.000 2.934 146 T HA 0.364 4.714 4.350 0.000 0.000 0.306 146 T C 0.169 174.861 174.700 -0.013 0.000 1.042 146 T CA 0.284 62.391 62.100 0.012 0.000 1.145 146 T CB 0.814 69.694 68.868 0.019 0.000 0.982 146 T HN 0.228 nan 8.240 nan 0.000 0.544 147 D N 1.990 122.370 120.400 -0.034 0.000 2.455 147 D HA 0.013 4.653 4.640 0.000 0.000 0.241 147 D C 1.227 177.459 176.300 -0.114 0.000 1.138 147 D CA -0.374 53.593 54.000 -0.056 0.000 0.877 147 D CB 0.729 41.495 40.800 -0.057 0.000 1.187 147 D HN 0.308 nan 8.370 nan 0.000 0.451 148 L N 3.561 124.698 121.223 -0.144 0.000 2.079 148 L HA -0.179 4.161 4.340 0.000 0.000 0.210 148 L C 1.939 178.501 176.870 -0.514 0.000 1.081 148 L CA 1.960 56.642 54.840 -0.263 0.000 0.752 148 L CB -0.541 41.385 42.059 -0.221 0.000 0.896 148 L HN 0.490 nan 8.230 nan 0.000 0.433 149 A N -0.844 121.715 122.820 -0.434 0.000 2.119 149 A HA 0.110 4.430 4.320 0.000 0.000 0.217 149 A C 2.254 179.702 177.584 -0.228 0.000 1.153 149 A CA 1.059 52.828 52.037 -0.447 0.000 0.692 149 A CB -0.887 18.050 19.000 -0.106 0.000 0.799 149 A HN 0.523 nan 8.150 nan 0.000 0.458 150 A N -0.060 122.653 122.820 -0.178 0.000 2.235 150 A HA 0.219 4.539 4.320 0.000 0.000 0.208 150 A C 1.927 179.440 177.584 -0.117 0.000 1.172 150 A CA 1.200 53.167 52.037 -0.116 0.000 0.786 150 A CB -0.762 18.178 19.000 -0.098 0.000 0.804 150 A HN 1.094 nan 8.150 nan 0.000 0.479 151 V N -4.160 115.670 119.914 -0.141 0.000 3.052 151 V HA 0.556 4.677 4.120 0.000 0.000 0.254 151 V C 0.926 176.988 176.094 -0.052 0.000 1.100 151 V CA 0.906 63.146 62.300 -0.100 0.000 1.112 151 V CB -0.638 31.130 31.823 -0.093 0.000 0.738 151 V HN 1.107 nan 8.190 nan 0.000 0.469 152 G N 0.184 108.978 108.800 -0.010 0.000 2.356 152 G HA2 0.278 4.238 3.960 0.000 0.000 0.288 152 G HA3 0.278 4.238 3.960 0.000 0.000 0.288 152 G C -3.425 171.554 174.900 0.131 0.000 1.302 152 G CA -0.278 44.837 45.100 0.024 0.000 0.887 152 G HN 0.209 nan 8.290 nan 0.000 0.521 153 P HA 0.317 nan 4.420 nan 0.000 0.271 153 P C -0.085 177.184 177.300 -0.053 0.000 1.216 153 P CA -0.162 62.956 63.100 0.030 0.000 0.771 153 P CB 1.082 32.767 31.700 -0.026 0.000 0.864 154 R N 3.047 123.423 120.500 -0.205 0.000 2.679 154 R HA 0.314 4.654 4.340 0.000 0.000 0.268 154 R C 0.325 176.469 176.300 -0.259 0.000 1.044 154 R CA 0.093 55.862 56.100 -0.552 0.000 1.105 154 R CB -0.162 29.868 30.300 -0.450 0.000 0.989 154 R HN 0.546 nan 8.270 nan 0.000 0.447 155 I N -1.273 119.157 120.570 -0.234 0.000 3.042 155 I HA 0.466 4.636 4.170 0.000 0.000 0.310 155 I C -1.061 175.000 176.117 -0.094 0.000 1.117 155 I CA -1.279 59.954 61.300 -0.113 0.000 1.003 155 I CB 2.220 40.184 38.000 -0.059 0.000 1.228 155 I HN 0.366 nan 8.210 nan 0.000 0.443 156 D N 3.787 124.154 120.400 -0.055 0.000 2.345 156 D HA 0.208 4.848 4.640 0.000 0.000 0.247 156 D C -1.816 174.467 176.300 -0.028 0.000 1.108 156 D CA -1.363 52.613 54.000 -0.040 0.000 0.894 156 D CB 1.482 42.266 40.800 -0.026 0.000 1.203 156 D HN 0.375 nan 8.370 nan 0.000 0.430 157 P HA -0.183 nan 4.420 nan 0.000 0.218 157 P C 1.245 178.540 177.300 -0.008 0.000 1.146 157 P CA 1.581 64.674 63.100 -0.012 0.000 0.813 157 P CB 0.147 31.843 31.700 -0.006 0.000 0.778 158 K N -0.184 120.213 120.400 -0.006 0.000 2.365 158 K HA -0.096 4.224 4.320 0.000 0.000 0.199 158 K C 1.702 178.301 176.600 -0.002 0.000 1.045 158 K CA 0.994 57.279 56.287 -0.002 0.000 0.962 158 K CB -0.570 31.930 32.500 -0.000 0.000 0.759 158 K HN 0.150 nan 8.250 nan 0.000 0.469 159 Q N 0.770 120.568 119.800 -0.004 0.000 2.515 159 Q HA 0.132 4.472 4.340 0.000 0.000 0.212 159 Q C -0.102 175.899 176.000 0.001 0.000 0.970 159 Q CA 0.227 56.031 55.803 0.002 0.000 0.941 159 Q CB -0.027 28.713 28.738 0.003 0.000 0.998 159 Q HN 0.398 nan 8.270 nan 0.000 0.518 160 I N 1.082 121.648 120.570 -0.006 0.000 2.352 160 I HA 0.059 4.229 4.170 0.000 0.000 0.290 160 I C -0.119 175.985 176.117 -0.022 0.000 1.036 160 I CA -0.611 60.681 61.300 -0.014 0.000 1.336 160 I CB 1.241 39.230 38.000 -0.018 0.000 1.407 160 I HN -0.200 nan 8.210 nan 0.000 0.497 161 V N 7.808 127.704 119.914 -0.030 0.000 2.529 161 V HA 0.100 4.220 4.120 0.000 0.000 0.292 161 V C 0.475 176.535 176.094 -0.057 0.000 1.028 161 V CA -0.106 62.172 62.300 -0.037 0.000 1.074 161 V CB 0.058 31.856 31.823 -0.042 0.000 0.958 161 V HN 0.586 nan 8.190 nan 0.000 0.481 162 R N 5.016 125.489 120.500 -0.044 0.000 2.589 162 R HA 0.619 4.959 4.340 0.000 0.000 0.293 162 R C -0.824 175.450 176.300 -0.043 0.000 0.963 162 R CA -0.800 55.267 56.100 -0.054 0.000 0.905 162 R CB 1.609 31.902 30.300 -0.011 0.000 1.144 162 R HN 0.561 nan 8.270 nan 0.000 0.459 163 L N 4.019 125.192 121.223 -0.083 0.000 2.307 163 L HA 0.414 4.754 4.340 0.000 0.000 0.282 163 L C -1.675 175.293 176.870 0.164 0.000 1.051 163 L CA -2.025 52.811 54.840 -0.006 0.000 0.804 163 L CB 1.015 43.004 42.059 -0.118 0.000 1.197 163 L HN 0.263 nan 8.230 nan 0.000 0.431 164 P HA 0.015 nan 4.420 nan 0.000 0.268 164 P C -1.481 176.015 177.300 0.325 0.000 1.205 164 P CA 0.130 63.355 63.100 0.207 0.000 0.771 164 P CB 0.449 32.220 31.700 0.119 0.000 0.858 165 Y N 1.660 122.050 120.300 0.151 0.000 2.354 165 Y HA 0.533 5.083 4.550 0.000 0.000 0.330 165 Y C -0.509 175.406 175.900 0.024 0.000 1.011 165 Y CA -0.947 57.200 58.100 0.078 0.000 1.099 165 Y CB 1.474 39.939 38.460 0.007 0.000 1.179 165 Y HN 0.617 nan 8.280 nan 0.000 0.442 166 A N 3.607 126.214 122.820 -0.354 0.000 2.406 166 A HA 0.587 4.907 4.320 0.000 0.000 0.243 166 A C -0.259 177.136 177.584 -0.315 0.000 1.082 166 A CA -0.067 51.817 52.037 -0.255 0.000 0.786 166 A CB 0.225 19.096 19.000 -0.215 0.000 1.029 166 A HN 0.684 nan 8.150 nan 0.000 0.495 167 S N -0.470 115.163 115.700 -0.112 0.000 2.503 167 S HA 0.649 5.119 4.470 0.000 0.000 0.301 167 S C 0.197 174.763 174.600 -0.056 0.000 1.087 167 S CA -0.006 58.174 58.200 -0.033 0.000 1.042 167 S CB 1.503 64.725 63.200 0.038 0.000 1.043 167 S HN 1.276 nan 8.310 nan 0.000 0.489 168 A N 2.379 125.167 122.820 -0.053 0.000 2.332 168 A HA 0.748 5.068 4.320 0.000 0.000 0.258 168 A C 0.328 177.884 177.584 -0.047 0.000 1.087 168 A CA -0.342 51.656 52.037 -0.065 0.000 0.802 168 A CB 0.231 19.179 19.000 -0.086 0.000 1.042 168 A HN 0.983 nan 8.150 nan 0.000 0.489 169 S N 0.468 116.139 115.700 -0.049 0.000 2.651 169 S HA 0.578 5.048 4.470 0.000 0.000 0.279 169 S C -0.924 173.651 174.600 -0.042 0.000 1.148 169 S CA -0.897 57.282 58.200 -0.035 0.000 0.837 169 S CB 0.999 64.187 63.200 -0.020 0.000 1.138 169 S HN 0.685 nan 8.310 nan 0.000 0.478 170 E N 0.593 120.774 120.200 -0.031 0.000 2.289 170 E HA 0.501 4.851 4.350 0.000 0.000 0.278 170 E C 0.321 176.906 176.600 -0.026 0.000 1.032 170 E CA -0.683 55.698 56.400 -0.032 0.000 0.854 170 E CB 1.288 30.975 29.700 -0.022 0.000 1.046 170 E HN 0.601 nan 8.360 nan 0.000 0.409 171 V N -0.162 119.735 119.914 -0.029 0.000 5.269 171 V HA 0.265 4.385 4.120 0.000 0.000 0.294 171 V C 1.209 177.289 176.094 -0.022 0.000 1.520 171 V CA -0.610 61.676 62.300 -0.024 0.000 0.796 171 V CB 0.152 31.960 31.823 -0.025 0.000 1.354 171 V HN 0.691 nan 8.190 nan 0.000 0.438 172 E N 1.348 121.536 120.200 -0.020 0.000 2.090 172 E HA -0.228 4.122 4.350 0.000 0.000 0.242 172 E C 1.376 177.964 176.600 -0.021 0.000 0.988 172 E CA 2.287 58.676 56.400 -0.019 0.000 0.921 172 E CB -0.715 28.974 29.700 -0.018 0.000 0.848 172 E HN 0.989 nan 8.360 nan 0.000 0.553 173 G N -0.808 107.977 108.800 -0.025 0.000 3.839 173 G HA2 0.464 4.424 3.960 0.000 0.000 0.286 173 G HA3 0.464 4.424 3.960 0.000 0.000 0.286 173 G C 0.003 174.882 174.900 -0.035 0.000 1.005 173 G CA 0.367 45.450 45.100 -0.027 0.000 0.824 173 G HN 0.503 nan 8.290 nan 0.000 0.489 174 G N 0.079 108.855 108.800 -0.039 0.000 3.046 174 G HA2 0.454 4.414 3.960 0.000 0.000 0.137 174 G HA3 0.454 4.414 3.960 0.000 0.000 0.137 174 G C -1.711 173.155 174.900 -0.056 0.000 1.207 174 G CA -0.367 44.702 45.100 -0.051 0.000 1.218 174 G HN 0.068 nan 8.290 nan 0.000 0.625 175 I N 0.874 121.406 120.570 -0.064 0.000 2.533 175 I HA 0.531 4.701 4.170 0.000 0.000 0.290 175 I C -0.512 175.566 176.117 -0.064 0.000 1.056 175 I CA -0.654 60.603 61.300 -0.071 0.000 1.057 175 I CB 1.732 39.673 38.000 -0.098 0.000 1.240 175 I HN 0.520 nan 8.210 nan 0.000 0.423 176 R N 3.582 124.048 120.500 -0.058 0.000 2.393 176 R HA 0.758 5.098 4.340 0.000 0.000 0.315 176 R C -0.484 175.781 176.300 -0.059 0.000 0.952 176 R CA -0.308 55.761 56.100 -0.052 0.000 0.842 176 R CB 1.915 32.191 30.300 -0.040 0.000 1.163 176 R HN 0.929 nan 8.270 nan 0.000 0.450 177 G N 2.179 110.941 108.800 -0.063 0.000 3.135 177 G HA2 0.427 4.387 3.960 0.000 0.000 0.278 177 G HA3 0.427 4.387 3.960 0.000 0.000 0.278 177 G C -1.382 173.477 174.900 -0.068 0.000 1.302 177 G CA -0.585 44.470 45.100 -0.075 0.000 0.880 177 G HN 0.650 nan 8.290 nan 0.000 0.574 178 E N -1.738 118.414 120.200 -0.079 0.000 2.433 178 E HA 0.527 4.877 4.350 0.000 0.000 0.278 178 E C -1.425 175.149 176.600 -0.043 0.000 0.976 178 E CA -0.889 55.475 56.400 -0.061 0.000 0.793 178 E CB 1.842 31.497 29.700 -0.075 0.000 1.311 178 E HN 0.310 nan 8.360 nan 0.000 0.460 179 V N 2.548 122.456 119.914 -0.010 0.000 2.479 179 V HA -0.009 4.111 4.120 0.000 0.000 0.281 179 V C 0.975 177.082 176.094 0.022 0.000 1.031 179 V CA -0.036 62.280 62.300 0.027 0.000 1.038 179 V CB 0.790 32.641 31.823 0.048 0.000 0.981 179 V HN 0.681 nan 8.190 nan 0.000 0.478 180 V N 5.366 125.316 119.914 0.060 0.000 2.426 180 V HA 0.139 4.259 4.120 0.000 0.000 0.242 180 V C 0.853 177.019 176.094 0.120 0.000 1.036 180 V CA 1.407 63.749 62.300 0.071 0.000 1.044 180 V CB -0.288 31.608 31.823 0.123 0.000 0.688 180 V HN 1.057 nan 8.190 nan 0.000 0.462 181 R N -1.184 119.413 120.500 0.162 0.000 2.741 181 R HA 0.489 4.829 4.340 0.000 0.000 0.274 181 R C -2.055 174.267 176.300 0.037 0.000 1.029 181 R CA -0.933 55.236 56.100 0.114 0.000 0.880 181 R CB 1.215 31.612 30.300 0.162 0.000 1.264 181 R HN -0.039 nan 8.270 nan 0.000 0.465 182 I N 1.107 121.644 120.570 -0.054 0.000 2.441 182 I HA 0.217 4.387 4.170 0.000 0.000 0.295 182 I C -0.365 175.547 176.117 -0.341 0.000 0.994 182 I CA -0.949 60.268 61.300 -0.139 0.000 1.144 182 I CB 1.486 39.468 38.000 -0.031 0.000 1.314 182 I HN 0.658 nan 8.210 nan 0.000 0.445 183 D N 5.491 125.570 120.400 -0.536 0.000 2.455 183 D HA 0.046 4.686 4.640 0.000 0.000 0.234 183 D C 1.400 177.572 176.300 -0.212 0.000 1.224 183 D CA -0.202 53.496 54.000 -0.502 0.000 0.999 183 D CB 0.536 41.069 40.800 -0.445 0.000 1.072 183 D HN 0.411 nan 8.370 nan 0.000 0.514 184 R N 3.329 123.702 120.500 -0.211 0.000 2.152 184 R HA -0.086 4.254 4.340 0.000 0.000 0.232 184 R C 1.600 177.757 176.300 -0.238 0.000 1.117 184 R CA 1.698 57.702 56.100 -0.159 0.000 0.981 184 R CB -0.857 29.377 30.300 -0.111 0.000 0.870 184 R HN 0.179 nan 8.270 nan 0.000 0.451 185 A N -0.378 122.195 122.820 -0.412 0.000 2.019 185 A HA 0.022 4.342 4.320 0.000 0.000 0.219 185 A C 1.206 178.213 177.584 -0.961 0.000 1.164 185 A CA 1.265 52.849 52.037 -0.756 0.000 0.644 185 A CB -0.432 17.898 19.000 -1.117 0.000 0.805 185 A HN 0.438 nan 8.150 nan 0.000 0.449 186 F N -2.364 117.544 119.950 -0.069 0.000 2.784 186 F HA 0.399 4.926 4.527 0.000 0.000 0.323 186 F C 1.701 177.496 175.800 -0.007 0.000 1.085 186 F CA -0.004 57.963 58.000 -0.055 0.000 1.196 186 F CB -0.115 38.834 39.000 -0.084 0.000 1.053 186 F HN 0.272 nan 8.300 nan 0.000 0.578 187 G N 1.300 110.161 108.800 0.101 0.000 2.179 187 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 187 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 187 G C -0.044 174.987 174.900 0.217 0.000 1.010 187 G CA -0.036 45.144 45.100 0.133 0.000 0.736 187 G HN 0.271 nan 8.290 nan 0.000 0.513 188 N N -0.582 118.244 118.700 0.210 0.000 2.482 188 N HA 0.420 5.160 4.740 0.000 0.000 0.260 188 N C 0.247 175.816 175.510 0.098 0.000 1.236 188 N CA -0.102 53.095 53.050 0.246 0.000 0.938 188 N CB 1.636 40.384 38.487 0.435 0.000 1.128 188 N HN 0.089 nan 8.380 nan 0.000 0.448 189 V N 2.028 121.989 119.914 0.078 0.000 2.398 189 V HA 0.289 4.409 4.120 0.000 0.000 0.286 189 V C -0.663 175.595 176.094 0.273 0.000 1.026 189 V CA -0.683 61.660 62.300 0.071 0.000 0.868 189 V CB 0.802 32.609 31.823 -0.028 0.000 0.982 189 V HN 0.522 nan 8.190 nan 0.000 0.443 190 W N 3.285 124.567 121.300 -0.031 0.000 2.429 190 W HA 0.634 5.294 4.660 0.000 0.000 0.314 190 W C 0.597 177.082 176.519 -0.057 0.000 1.062 190 W CA -0.966 56.347 57.345 -0.054 0.000 1.211 190 W CB 1.583 31.047 29.460 0.007 0.000 1.305 190 W HN 0.683 nan 8.180 nan 0.000 0.476 191 T N -0.492 114.113 114.554 0.084 0.000 2.923 191 T HA 0.284 4.634 4.350 0.000 0.000 0.281 191 T C 0.590 175.278 174.700 -0.019 0.000 0.995 191 T CA -0.708 61.393 62.100 0.002 0.000 0.985 191 T CB 1.218 70.051 68.868 -0.059 0.000 1.114 191 T HN 0.338 nan 8.240 nan 0.000 0.548 192 N N 0.043 118.714 118.700 -0.050 0.000 2.295 192 N HA 0.154 4.894 4.740 0.000 0.000 0.221 192 N C -0.334 175.141 175.510 -0.060 0.000 1.129 192 N CA -0.433 52.592 53.050 -0.042 0.000 0.836 192 N CB -0.560 37.834 38.487 -0.155 0.000 1.040 192 N HN 0.685 nan 8.380 nan 0.000 0.494 193 I N 2.068 122.583 120.570 -0.091 0.000 2.291 193 I HA 0.250 4.420 4.170 0.000 0.000 0.292 193 I C -2.038 173.991 176.117 -0.147 0.000 1.064 193 I CA -2.115 59.110 61.300 -0.124 0.000 1.269 193 I CB 0.957 38.881 38.000 -0.128 0.000 1.418 193 I HN -0.098 nan 8.210 nan 0.000 0.485 194 P HA 0.076 nan 4.420 nan 0.000 0.272 194 P C 0.694 177.869 177.300 -0.209 0.000 1.230 194 P CA -0.171 62.826 63.100 -0.170 0.000 0.788 194 P CB 0.871 32.465 31.700 -0.175 0.000 0.949 195 T N 1.363 115.854 114.554 -0.104 0.000 2.685 195 T HA -0.234 4.116 4.350 0.000 0.000 0.268 195 T C 1.593 176.239 174.700 -0.090 0.000 1.034 195 T CA 2.562 64.619 62.100 -0.071 0.000 1.149 195 T CB -1.238 67.626 68.868 -0.008 0.000 0.860 195 T HN 0.726 nan 8.240 nan 0.000 0.449 196 H N 0.373 119.408 119.070 -0.060 0.000 2.457 196 H HA 0.183 4.739 4.556 0.000 0.000 0.294 196 H C 2.045 177.334 175.328 -0.066 0.000 1.064 196 H CA 0.813 56.826 56.048 -0.058 0.000 1.330 196 H CB -0.737 28.998 29.762 -0.045 0.000 1.395 196 H HN 0.277 nan 8.280 nan 0.000 0.541 197 L N 0.636 121.566 121.223 -0.487 0.000 2.201 197 L HA -0.030 4.310 4.340 0.000 0.000 0.212 197 L C 1.720 178.484 176.870 -0.178 0.000 1.105 197 L CA 1.185 55.842 54.840 -0.305 0.000 0.775 197 L CB -0.141 41.706 42.059 -0.354 0.000 0.913 197 L HN 0.554 nan 8.230 nan 0.000 0.440 198 I N -5.118 115.334 120.570 -0.197 0.000 3.976 198 I HA 0.274 4.444 4.170 0.000 0.000 0.337 198 I C 1.899 177.891 176.117 -0.210 0.000 1.359 198 I CA 0.215 61.392 61.300 -0.204 0.000 1.098 198 I CB -0.336 37.511 38.000 -0.254 0.000 1.027 198 I HN -0.071 nan 8.210 nan 0.000 0.394 199 G N 0.834 109.542 108.800 -0.153 0.000 2.509 199 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 199 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 199 G C 1.566 176.403 174.900 -0.105 0.000 1.124 199 G CA 0.892 45.914 45.100 -0.129 0.000 0.776 199 G HN 0.415 nan 8.290 nan 0.000 0.547 200 S N 0.414 116.058 115.700 -0.094 0.000 2.387 200 S HA -0.022 4.448 4.470 0.000 0.000 0.226 200 S C 2.276 176.826 174.600 -0.083 0.000 1.026 200 S CA 1.243 59.399 58.200 -0.072 0.000 0.972 200 S CB -0.184 62.981 63.200 -0.058 0.000 0.814 200 S HN 0.583 nan 8.310 nan 0.000 0.477 201 M N -0.945 118.587 119.600 -0.115 0.000 2.428 201 M HA 0.317 4.797 4.480 0.000 0.000 0.239 201 M C 0.783 176.992 176.300 -0.152 0.000 1.121 201 M CA 0.329 55.559 55.300 -0.117 0.000 1.019 201 M CB 0.017 32.547 32.600 -0.116 0.000 1.485 201 M HN 0.084 nan 8.290 nan 0.000 0.484 202 L N 0.800 121.911 121.223 -0.186 0.000 2.375 202 L HA 0.139 4.479 4.340 0.000 0.000 0.215 202 L C 2.511 179.323 176.870 -0.098 0.000 1.108 202 L CA 1.409 56.120 54.840 -0.216 0.000 0.830 202 L CB -0.836 41.051 42.059 -0.287 0.000 0.959 202 L HN 0.324 nan 8.230 nan 0.000 0.457 203 Q N 0.600 120.355 119.800 -0.074 0.000 2.045 203 Q HA -0.230 4.111 4.340 0.000 0.000 0.206 203 Q C 1.432 177.419 176.000 -0.022 0.000 0.991 203 Q CA 2.229 58.007 55.803 -0.040 0.000 0.851 203 Q CB -0.190 28.525 28.738 -0.037 0.000 0.911 203 Q HN 0.635 nan 8.270 nan 0.000 0.418 204 D N -2.489 117.897 120.400 -0.023 0.000 2.340 204 D HA 0.074 4.714 4.640 0.000 0.000 0.220 204 D C 1.017 177.318 176.300 0.003 0.000 1.039 204 D CA 0.797 54.791 54.000 -0.010 0.000 0.866 204 D CB -0.223 40.569 40.800 -0.013 0.000 0.913 204 D HN 0.440 nan 8.370 nan 0.000 0.523 205 G N 0.473 109.280 108.800 0.012 0.000 2.196 205 G HA2 -0.310 3.651 3.960 0.000 0.000 0.268 205 G HA3 -0.310 3.651 3.960 0.000 0.000 0.268 205 G C 0.160 175.080 174.900 0.034 0.000 0.975 205 G CA 0.412 45.530 45.100 0.031 0.000 0.648 205 G HN 0.425 nan 8.290 nan 0.000 0.538 206 E N 0.661 120.873 120.200 0.021 0.000 2.373 206 E HA 0.340 4.690 4.350 0.000 0.000 0.263 206 E C 1.022 177.640 176.600 0.031 0.000 1.073 206 E CA -0.613 55.799 56.400 0.021 0.000 0.894 206 E CB 0.682 30.387 29.700 0.007 0.000 1.008 206 E HN 0.449 nan 8.360 nan 0.000 0.420 207 R N 0.887 121.408 120.500 0.035 0.000 2.811 207 R HA 0.167 4.507 4.340 0.000 0.000 0.265 207 R C 0.226 176.540 176.300 0.024 0.000 1.026 207 R CA 0.090 56.215 56.100 0.043 0.000 1.142 207 R CB 0.254 30.577 30.300 0.037 0.000 1.027 207 R HN 0.322 nan 8.270 nan 0.000 0.465 208 L N 0.724 121.964 121.223 0.029 0.000 2.334 208 L HA 0.330 4.670 4.340 0.000 0.000 0.270 208 L C 0.331 177.198 176.870 -0.005 0.000 1.018 208 L CA -0.644 54.197 54.840 0.002 0.000 0.811 208 L CB 1.577 43.632 42.059 -0.007 0.000 1.271 208 L HN 0.569 nan 8.230 nan 0.000 0.443 209 E N 1.228 121.417 120.200 -0.019 0.000 2.200 209 E HA 0.338 4.688 4.350 0.000 0.000 0.283 209 E C -1.501 175.079 176.600 -0.033 0.000 1.015 209 E CA -0.384 56.001 56.400 -0.025 0.000 0.819 209 E CB 1.920 31.605 29.700 -0.025 0.000 1.081 209 E HN 0.324 nan 8.360 nan 0.000 0.397 210 V N 5.684 125.573 119.914 -0.041 0.000 2.443 210 V HA 0.381 4.501 4.120 0.000 0.000 0.293 210 V C -1.033 175.028 176.094 -0.055 0.000 1.021 210 V CA -0.679 61.593 62.300 -0.046 0.000 0.848 210 V CB 1.511 33.309 31.823 -0.043 0.000 0.998 210 V HN 0.641 nan 8.190 nan 0.000 0.424 211 K N 6.064 126.439 120.400 -0.042 0.000 2.185 211 K HA 0.664 4.984 4.320 0.000 0.000 0.269 211 K C -1.177 175.409 176.600 -0.022 0.000 0.987 211 K CA -0.691 55.575 56.287 -0.035 0.000 0.865 211 K CB 1.349 33.834 32.500 -0.025 0.000 1.090 211 K HN 0.755 nan 8.250 nan 0.000 0.450 212 I N 3.961 124.523 120.570 -0.013 0.000 2.382 212 I HA 0.105 4.275 4.170 0.000 0.000 0.285 212 I C 0.982 177.111 176.117 0.020 0.000 1.007 212 I CA -0.313 60.994 61.300 0.013 0.000 1.142 212 I CB 1.733 39.758 38.000 0.041 0.000 1.289 212 I HN 0.709 nan 8.210 nan 0.000 0.453 213 E N 5.076 125.285 120.200 0.016 0.000 2.435 213 E HA -0.013 4.337 4.350 0.000 0.000 0.195 213 E C 1.633 178.249 176.600 0.026 0.000 1.029 213 E CA 0.766 57.175 56.400 0.016 0.000 0.865 213 E CB 0.237 29.941 29.700 0.007 0.000 0.833 213 E HN 0.703 nan 8.360 nan 0.000 0.510 214 A N 1.203 124.045 122.820 0.036 0.000 2.167 214 A HA 0.133 4.453 4.320 0.000 0.000 0.214 214 A C 1.197 178.812 177.584 0.051 0.000 1.151 214 A CA 0.244 52.306 52.037 0.041 0.000 0.735 214 A CB -0.150 18.878 19.000 0.047 0.000 0.802 214 A HN 0.274 nan 8.150 nan 0.000 0.467 215 L N 0.089 121.348 121.223 0.061 0.000 2.603 215 L HA 0.227 4.567 4.340 0.000 0.000 0.242 215 L C 0.483 177.390 176.870 0.061 0.000 1.169 215 L CA -0.455 54.429 54.840 0.074 0.000 1.029 215 L CB 0.272 42.401 42.059 0.117 0.000 1.361 215 L HN 0.208 nan 8.230 nan 0.000 0.439 216 S N 1.047 116.774 115.700 0.045 0.000 3.295 216 S HA -0.256 4.214 4.470 0.000 0.000 0.353 216 S C 0.496 175.115 174.600 0.032 0.000 1.155 216 S CA 1.368 59.589 58.200 0.035 0.000 0.996 216 S CB -0.804 62.417 63.200 0.036 0.000 0.932 216 S HN 0.909 nan 8.310 nan 0.000 0.556 217 D N -1.486 118.933 120.400 0.031 0.000 3.108 217 D HA -0.109 4.531 4.640 0.000 0.000 0.214 217 D C -0.040 176.269 176.300 0.015 0.000 1.098 217 D CA 1.087 55.099 54.000 0.020 0.000 0.901 217 D CB -2.126 38.682 40.800 0.014 0.000 1.091 217 D HN 0.593 nan 8.370 nan 0.000 0.435 218 T N 0.524 115.092 114.554 0.024 0.000 2.777 218 T HA 0.109 4.460 4.350 0.000 0.000 0.273 218 T C 0.695 175.370 174.700 -0.041 0.000 1.016 218 T CA 0.213 62.314 62.100 0.002 0.000 1.156 218 T CB 0.991 69.855 68.868 -0.005 0.000 1.019 218 T HN -0.005 nan 8.240 nan 0.000 0.503 219 V N 6.030 125.917 119.914 -0.044 0.000 2.378 219 V HA 0.415 4.535 4.120 0.000 0.000 0.288 219 V C 0.140 176.180 176.094 -0.090 0.000 1.016 219 V CA -0.723 61.542 62.300 -0.059 0.000 0.840 219 V CB 1.097 32.903 31.823 -0.030 0.000 0.994 219 V HN 0.684 nan 8.190 nan 0.000 0.431 220 L N 3.765 124.906 121.223 -0.136 0.000 2.331 220 L HA 0.637 4.977 4.340 0.000 0.000 0.275 220 L C 0.085 176.909 176.870 -0.076 0.000 1.022 220 L CA -0.539 54.210 54.840 -0.151 0.000 0.812 220 L CB 2.094 43.974 42.059 -0.299 0.000 1.257 220 L HN 0.595 nan 8.230 nan 0.000 0.435 221 E N 3.027 123.202 120.200 -0.042 0.000 2.197 221 E HA 0.643 4.993 4.350 0.000 0.000 0.281 221 E C -1.568 175.034 176.600 0.004 0.000 0.995 221 E CA -0.492 55.901 56.400 -0.012 0.000 0.808 221 E CB 1.160 30.862 29.700 0.003 0.000 1.093 221 E HN 0.437 nan 8.360 nan 0.000 0.394 222 L N 5.856 127.091 121.223 0.021 0.000 2.493 222 L HA 0.410 4.750 4.340 0.000 0.000 0.265 222 L C -2.404 174.511 176.870 0.076 0.000 0.954 222 L CA -2.379 52.491 54.840 0.050 0.000 0.844 222 L CB 2.379 44.470 42.059 0.053 0.000 1.302 222 L HN 0.526 nan 8.230 nan 0.000 0.405 223 P HA -0.018 nan 4.420 nan 0.000 0.267 223 P C -0.803 176.568 177.300 0.118 0.000 1.209 223 P CA 0.110 63.264 63.100 0.091 0.000 0.763 223 P CB 0.293 32.031 31.700 0.062 0.000 0.816 224 F N 5.314 125.267 119.950 0.005 0.000 2.413 224 F HA 0.300 4.827 4.527 0.000 0.000 0.359 224 F C -0.346 175.453 175.800 -0.001 0.000 1.122 224 F CA -0.051 57.948 58.000 -0.001 0.000 1.160 224 F CB 0.205 39.192 39.000 -0.020 0.000 1.146 224 F HN 0.298 nan 8.300 nan 0.000 0.514 225 C N 6.153 125.055 119.300 -0.664 0.000 2.595 225 C HA 0.361 4.821 4.460 0.000 0.000 0.338 225 C C 1.521 176.137 174.990 -0.624 0.000 1.219 225 C CA -0.837 57.897 59.018 -0.473 0.000 1.811 225 C CB 2.206 29.791 27.740 -0.259 0.000 2.313 225 C HN 0.898 nan 8.230 nan 0.000 0.499 226 K N -0.113 120.060 120.400 -0.378 0.000 2.116 226 K HA 0.060 4.380 4.320 0.000 0.000 0.203 226 K C 0.767 177.149 176.600 -0.364 0.000 1.052 226 K CA 1.110 57.212 56.287 -0.308 0.000 0.952 226 K CB 0.129 32.523 32.500 -0.176 0.000 0.729 226 K HN 0.752 nan 8.250 nan 0.000 0.446 227 T N -1.963 112.347 114.554 -0.406 0.000 2.769 227 T HA 0.282 4.632 4.350 0.000 0.000 0.306 227 T C -0.076 174.324 174.700 -0.500 0.000 1.400 227 T CA -0.753 61.003 62.100 -0.574 0.000 1.007 227 T CB 0.539 69.210 68.868 -0.329 0.000 1.392 227 T HN -0.079 nan 8.240 nan 0.000 0.500 228 F N 1.090 120.864 119.950 -0.293 0.000 2.134 228 F HA 0.148 4.675 4.527 0.000 0.000 0.299 228 F C 2.613 178.334 175.800 -0.131 0.000 1.097 228 F CA 1.293 59.153 58.000 -0.233 0.000 1.264 228 F CB -0.685 38.172 39.000 -0.239 0.000 1.001 228 F HN 0.676 nan 8.300 nan 0.000 0.479 229 G N -0.461 108.382 108.800 0.072 0.000 2.625 229 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 229 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 229 G C 1.345 176.248 174.900 0.005 0.000 1.132 229 G CA 0.295 45.417 45.100 0.037 0.000 0.782 229 G HN 0.386 nan 8.290 nan 0.000 0.538 230 E N -0.515 119.671 120.200 -0.023 0.000 2.481 230 E HA 0.110 4.460 4.350 0.000 0.000 0.195 230 E C 0.948 177.545 176.600 -0.005 0.000 1.047 230 E CA 0.017 56.399 56.400 -0.030 0.000 0.867 230 E CB 0.324 29.982 29.700 -0.069 0.000 0.858 230 E HN 0.459 nan 8.360 nan 0.000 0.513 231 V N -2.189 117.735 119.914 0.017 0.000 3.181 231 V HA 0.360 4.480 4.120 0.000 0.000 0.314 231 V C -0.078 176.042 176.094 0.042 0.000 1.173 231 V CA -1.293 61.029 62.300 0.036 0.000 1.052 231 V CB 1.632 33.489 31.823 0.057 0.000 1.123 231 V HN -0.226 nan 8.190 nan 0.000 0.454 232 D N 0.686 121.114 120.400 0.047 0.000 2.344 232 D HA 0.281 4.921 4.640 0.000 0.000 0.244 232 D C -0.226 176.104 176.300 0.050 0.000 1.134 232 D CA -0.082 53.943 54.000 0.041 0.000 0.930 232 D CB 0.765 41.587 40.800 0.037 0.000 1.175 232 D HN 0.792 nan 8.370 nan 0.000 0.437 233 E N -0.259 119.964 120.200 0.038 0.000 2.529 233 E HA 0.334 4.684 4.350 0.000 0.000 0.259 233 E C 1.324 177.952 176.600 0.046 0.000 0.966 233 E CA 0.258 56.680 56.400 0.037 0.000 0.937 233 E CB -0.109 29.603 29.700 0.020 0.000 0.923 233 E HN 0.663 nan 8.360 nan 0.000 0.468 234 G N 1.633 110.468 108.800 0.058 0.000 2.205 234 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 234 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 234 G C -0.029 174.931 174.900 0.100 0.000 0.980 234 G CA 0.045 45.182 45.100 0.063 0.000 0.632 234 G HN 0.402 nan 8.290 nan 0.000 0.533 235 Q N 1.034 120.906 119.800 0.119 0.000 2.235 235 Q HA 0.456 4.797 4.340 0.000 0.000 0.250 235 Q C -2.190 173.945 176.000 0.224 0.000 0.909 235 Q CA -1.871 54.025 55.803 0.155 0.000 0.910 235 Q CB 1.726 30.533 28.738 0.116 0.000 1.223 235 Q HN 0.339 nan 8.270 nan 0.000 0.432 236 P HA 0.236 nan 4.420 nan 0.000 0.275 236 P C -0.794 176.664 177.300 0.263 0.000 1.228 236 P CA -0.253 63.078 63.100 0.384 0.000 0.786 236 P CB 0.650 32.626 31.700 0.459 0.000 0.927 237 L N 0.079 121.467 121.223 0.275 0.000 2.359 237 L HA 0.691 5.031 4.340 0.000 0.000 0.256 237 L C -1.077 175.897 176.870 0.174 0.000 1.026 237 L CA -1.305 53.640 54.840 0.176 0.000 0.828 237 L CB 1.532 43.656 42.059 0.107 0.000 1.406 237 L HN 0.111 nan 8.230 nan 0.000 0.413 238 L N 1.698 122.990 121.223 0.114 0.000 2.331 238 L HA 0.718 5.058 4.340 0.000 0.000 0.275 238 L C -1.030 175.839 176.870 -0.000 0.000 1.022 238 L CA -0.710 54.179 54.840 0.082 0.000 0.812 238 L CB 1.815 43.969 42.059 0.159 0.000 1.257 238 L HN 0.844 nan 8.230 nan 0.000 0.435 239 Y N 0.267 120.438 120.300 -0.216 0.000 2.677 239 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 239 Y C -1.707 174.075 175.900 -0.197 0.000 1.196 239 Y CA -1.405 56.437 58.100 -0.430 0.000 1.059 239 Y CB 0.908 39.081 38.460 -0.478 0.000 1.315 239 Y HN 0.241 nan 8.280 nan 0.000 0.455 240 L N 4.395 125.550 121.223 -0.114 0.000 2.278 240 L HA 0.286 4.626 4.340 0.000 0.000 0.287 240 L C 0.069 176.874 176.870 -0.108 0.000 1.072 240 L CA -0.491 54.280 54.840 -0.116 0.000 0.819 240 L CB 0.283 42.346 42.059 0.007 0.000 1.176 240 L HN 0.805 nan 8.230 nan 0.000 0.435 241 N N 1.179 119.685 118.700 -0.323 0.000 2.290 241 N HA -0.034 4.706 4.740 0.000 0.000 0.269 241 N C 1.007 176.404 175.510 -0.188 0.000 1.295 241 N CA 0.045 52.954 53.050 -0.236 0.000 0.932 241 N CB 0.116 38.147 38.487 -0.759 0.000 1.128 241 N HN 0.497 nan 8.380 nan 0.000 0.532 242 S N -2.827 112.777 115.700 -0.160 0.000 2.555 242 S HA 0.019 4.489 4.470 0.000 0.000 0.230 242 S C 0.724 175.263 174.600 -0.100 0.000 0.978 242 S CA 0.352 58.511 58.200 -0.067 0.000 0.934 242 S CB -0.273 62.952 63.200 0.042 0.000 0.766 242 S HN 0.611 nan 8.310 nan 0.000 0.533 243 R N 0.329 120.708 120.500 -0.201 0.000 2.655 243 R HA 0.461 4.801 4.340 0.000 0.000 0.261 243 R C 0.537 176.728 176.300 -0.181 0.000 1.624 243 R CA 0.309 56.318 56.100 -0.151 0.000 1.655 243 R CB 0.211 30.450 30.300 -0.102 0.000 1.356 243 R HN 0.379 nan 8.270 nan 0.000 0.684 244 G N 1.568 110.263 108.800 -0.175 0.000 2.137 244 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 244 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 244 G C -0.308 174.501 174.900 -0.152 0.000 1.002 244 G CA -0.226 44.798 45.100 -0.127 0.000 0.702 244 G HN 0.286 nan 8.290 nan 0.000 0.515 245 R N -0.760 119.595 120.500 -0.242 0.000 2.711 245 R HA 0.606 4.946 4.340 0.000 0.000 0.284 245 R C 0.127 176.248 176.300 -0.298 0.000 0.968 245 R CA -1.382 54.569 56.100 -0.248 0.000 0.924 245 R CB 1.323 31.466 30.300 -0.262 0.000 1.162 245 R HN 0.237 nan 8.270 nan 0.000 0.465 246 L N 1.718 122.808 121.223 -0.221 0.000 2.540 246 L HA 0.258 4.598 4.340 0.000 0.000 0.276 246 L C -0.225 176.439 176.870 -0.343 0.000 1.212 246 L CA 0.745 55.445 54.840 -0.233 0.000 0.893 246 L CB 0.381 42.361 42.059 -0.132 0.000 1.138 246 L HN 0.819 nan 8.230 nan 0.000 0.491 247 A N 4.800 127.285 122.820 -0.558 0.000 2.532 247 A HA 0.869 5.189 4.320 0.000 0.000 0.290 247 A C -1.786 175.471 177.584 -0.544 0.000 1.143 247 A CA -0.682 51.009 52.037 -0.575 0.000 0.728 247 A CB 1.309 19.879 19.000 -0.717 0.000 1.317 247 A HN 0.475 nan 8.150 nan 0.000 0.414 248 L N 0.285 121.307 121.223 -0.334 0.000 2.362 248 L HA 0.838 5.178 4.340 0.000 0.000 0.275 248 L C 0.566 177.316 176.870 -0.199 0.000 0.998 248 L CA 0.046 54.652 54.840 -0.391 0.000 0.820 248 L CB 1.624 43.141 42.059 -0.904 0.000 1.270 248 L HN 1.077 nan 8.230 nan 0.000 0.415 249 G N 1.771 110.670 108.800 0.165 0.000 2.682 249 G HA2 0.719 4.679 3.960 0.000 0.000 0.290 249 G HA3 0.719 4.679 3.960 0.000 0.000 0.290 249 G C -1.670 173.577 174.900 0.578 0.000 1.425 249 G CA -0.791 44.546 45.100 0.395 0.000 0.807 249 G HN 0.385 nan 8.290 nan 0.000 0.482 250 L N 0.861 122.409 121.223 0.542 0.000 2.307 250 L HA 0.348 4.688 4.340 0.000 0.000 0.282 250 L C 0.053 177.063 176.870 0.233 0.000 1.051 250 L CA -1.094 53.970 54.840 0.375 0.000 0.804 250 L CB 1.607 43.833 42.059 0.278 0.000 1.197 250 L HN 0.473 nan 8.230 nan 0.000 0.431 251 N N 3.183 121.997 118.700 0.189 0.000 2.429 251 N HA -0.031 4.709 4.740 0.000 0.000 0.271 251 N C -0.089 175.441 175.510 0.034 0.000 1.272 251 N CA 0.606 53.722 53.050 0.110 0.000 0.921 251 N CB 0.141 38.694 38.487 0.111 0.000 1.128 251 N HN 0.547 nan 8.380 nan 0.000 0.481 252 Q N 0.153 119.920 119.800 -0.056 0.000 2.468 252 Q HA -0.236 4.104 4.340 0.000 0.000 0.289 252 Q C -0.902 175.095 176.000 -0.005 0.000 1.299 252 Q CA 0.793 56.557 55.803 -0.065 0.000 0.838 252 Q CB -1.659 27.050 28.738 -0.049 0.000 1.195 252 Q HN 0.600 nan 8.270 nan 0.000 0.456 253 S N -0.707 115.009 115.700 0.027 0.000 2.752 253 S HA 0.538 5.008 4.470 0.000 0.000 0.284 253 S C -1.724 172.935 174.600 0.098 0.000 1.189 253 S CA -0.784 57.446 58.200 0.050 0.000 0.835 253 S CB 1.643 64.870 63.200 0.044 0.000 1.192 253 S HN 0.347 nan 8.310 nan 0.000 0.506 254 N N 1.446 120.201 118.700 0.092 0.000 2.511 254 N HA 0.283 5.023 4.740 0.000 0.000 0.249 254 N C 0.191 175.801 175.510 0.167 0.000 0.971 254 N CA -0.509 52.620 53.050 0.132 0.000 0.938 254 N CB 0.474 39.002 38.487 0.069 0.000 1.131 254 N HN 0.609 nan 8.380 nan 0.000 0.505 255 F N 4.753 124.789 119.950 0.142 0.000 2.102 255 F HA -0.148 4.379 4.527 0.000 0.000 0.298 255 F C 1.919 177.838 175.800 0.198 0.000 1.105 255 F CA 1.647 59.786 58.000 0.231 0.000 1.239 255 F CB 0.149 39.338 39.000 0.314 0.000 0.991 255 F HN 0.645 nan 8.300 nan 0.000 0.474 256 I N -1.700 119.117 120.570 0.411 0.000 2.493 256 I HA -0.146 4.024 4.170 0.000 0.000 0.254 256 I C 1.849 178.018 176.117 0.086 0.000 1.160 256 I CA 1.399 62.868 61.300 0.282 0.000 1.445 256 I CB -0.868 37.267 38.000 0.225 0.000 1.086 256 I HN 0.154 nan 8.210 nan 0.000 0.433 257 E N 1.554 121.768 120.200 0.024 0.000 2.153 257 E HA -0.226 4.124 4.350 0.000 0.000 0.194 257 E C 2.037 178.537 176.600 -0.168 0.000 0.988 257 E CA 1.175 57.542 56.400 -0.055 0.000 0.811 257 E CB -0.043 29.628 29.700 -0.049 0.000 0.746 257 E HN 0.562 nan 8.360 nan 0.000 0.466 258 K N -0.339 119.882 120.400 -0.298 0.000 2.067 258 K HA -0.049 4.271 4.320 0.000 0.000 0.203 258 K C 0.106 176.233 176.600 -0.789 0.000 1.048 258 K CA 0.599 56.488 56.287 -0.664 0.000 0.954 258 K CB 0.439 32.307 32.500 -1.053 0.000 0.737 258 K HN 0.042 nan 8.250 nan 0.000 0.444 259 W N 2.158 123.308 121.300 -0.250 0.000 2.453 259 W HA 0.291 4.951 4.660 0.000 0.000 0.298 259 W C -2.655 173.860 176.519 -0.006 0.000 0.983 259 W CA -2.461 54.784 57.345 -0.167 0.000 1.600 259 W CB 0.866 30.153 29.460 -0.288 0.000 1.430 259 W HN -0.032 nan 8.180 nan 0.000 0.422 260 P HA -0.066 nan 4.420 nan 0.000 0.238 260 P C 0.416 177.802 177.300 0.143 0.000 1.679 260 P CA 0.572 63.744 63.100 0.121 0.000 1.080 260 P CB -0.258 31.478 31.700 0.060 0.000 1.961 261 V N 2.117 122.147 119.914 0.194 0.000 2.834 261 V HA 0.246 4.366 4.120 0.000 0.000 0.301 261 V C 0.924 177.087 176.094 0.115 0.000 1.066 261 V CA -0.496 61.899 62.300 0.159 0.000 1.052 261 V CB 1.486 33.426 31.823 0.194 0.000 1.021 261 V HN 0.151 nan 8.190 nan 0.000 0.480 262 V N 1.304 121.268 119.914 0.084 0.000 3.019 262 V HA 0.615 4.736 4.120 0.000 0.000 0.317 262 V C -2.734 173.393 176.094 0.056 0.000 1.094 262 V CA -3.198 59.140 62.300 0.063 0.000 1.000 262 V CB 1.254 33.105 31.823 0.047 0.000 1.060 262 V HN 0.665 nan 8.190 nan 0.000 0.443 263 P HA 0.238 nan 4.420 nan 0.000 0.261 263 P C 1.008 178.322 177.300 0.023 0.000 1.173 263 P CA 2.144 65.267 63.100 0.038 0.000 0.760 263 P CB 0.443 32.167 31.700 0.041 0.000 0.783 264 G N 2.524 111.328 108.800 0.006 0.000 2.349 264 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 264 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 264 G C -0.224 174.675 174.900 -0.002 0.000 1.044 264 G CA -0.348 44.749 45.100 -0.004 0.000 0.633 264 G HN 0.518 nan 8.290 nan 0.000 0.506 265 D N 2.213 122.622 120.400 0.015 0.000 2.531 265 D HA 0.434 5.074 4.640 0.000 0.000 0.239 265 D C 0.717 177.021 176.300 0.006 0.000 1.144 265 D CA 0.652 54.664 54.000 0.020 0.000 0.869 265 D CB 1.042 41.867 40.800 0.043 0.000 1.160 265 D HN 0.266 nan 8.370 nan 0.000 0.484 266 S N 2.014 117.714 115.700 0.000 0.000 2.549 266 S HA 0.219 4.689 4.470 0.000 0.000 0.283 266 S C 0.388 174.983 174.600 -0.008 0.000 1.320 266 S CA -0.398 57.795 58.200 -0.011 0.000 1.058 266 S CB 0.458 63.650 63.200 -0.013 0.000 0.882 266 S HN 0.238 nan 8.310 nan 0.000 0.498 267 I N 3.431 123.988 120.570 -0.022 0.000 2.439 267 I HA 0.270 4.440 4.170 0.000 0.000 0.285 267 I C -0.128 175.966 176.117 -0.038 0.000 1.021 267 I CA -0.400 60.884 61.300 -0.026 0.000 1.091 267 I CB 1.406 39.388 38.000 -0.030 0.000 1.242 267 I HN 0.423 nan 8.210 nan 0.000 0.439 268 T N 5.540 120.073 114.554 -0.036 0.000 2.824 268 T HA 0.613 4.963 4.350 0.000 0.000 0.280 268 T C 0.075 174.747 174.700 -0.046 0.000 0.995 268 T CA -0.483 61.592 62.100 -0.042 0.000 1.009 268 T CB 2.430 71.277 68.868 -0.035 0.000 0.955 268 T HN 0.258 nan 8.240 nan 0.000 0.452 269 V N 3.089 122.970 119.914 -0.056 0.000 2.628 269 V HA 0.849 4.969 4.120 0.000 0.000 0.306 269 V C -0.122 175.936 176.094 -0.060 0.000 1.045 269 V CA -0.748 61.516 62.300 -0.059 0.000 0.905 269 V CB 1.807 33.586 31.823 -0.073 0.000 0.997 269 V HN 1.133 nan 8.190 nan 0.000 0.436 270 S N 3.863 119.531 115.700 -0.053 0.000 2.570 270 S HA 0.712 5.182 4.470 0.000 0.000 0.270 270 S C -3.144 171.428 174.600 -0.047 0.000 1.149 270 S CA -1.356 56.813 58.200 -0.051 0.000 0.837 270 S CB 2.351 65.527 63.200 -0.040 0.000 1.124 270 S HN 0.510 nan 8.310 nan 0.000 0.465 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 271 P CB 0.000 31.676 31.700 -0.039 0.000 0.726