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 1zre_1_B DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.356 176.300 0.093 0.000 2.045 8 D CA 0.000 54.048 54.000 0.079 0.000 0.868 8 D CB 0.000 40.852 40.800 0.088 0.000 0.688 9 P HA 0.079 nan 4.420 nan 0.000 0.197 9 P C 1.081 178.485 177.300 0.173 0.000 1.043 9 P CA 1.296 64.461 63.100 0.109 0.000 0.815 9 P CB -0.527 31.222 31.700 0.081 0.000 0.666 10 T N 0.679 115.348 114.554 0.191 0.000 2.427 10 T HA -0.269 4.125 4.350 0.073 0.000 0.244 10 T C 1.706 176.662 174.700 0.426 0.000 1.325 10 T CA 2.006 64.303 62.100 0.329 0.000 1.173 10 T CB -1.267 67.764 68.868 0.272 0.000 0.859 10 T HN 0.029 nan 8.240 nan 0.000 0.415 11 L N 1.606 122.997 121.223 0.280 0.000 2.198 11 L HA -0.213 4.171 4.340 0.073 0.000 0.218 11 L C 2.360 179.323 176.870 0.154 0.000 1.084 11 L CA 2.016 56.971 54.840 0.191 0.000 0.779 11 L CB -0.720 41.417 42.059 0.130 0.000 0.890 11 L HN 0.309 nan 8.230 nan 0.000 0.439 12 E N -0.753 119.552 120.200 0.174 0.000 2.001 12 E HA -0.321 4.073 4.350 0.073 0.000 0.195 12 E C 2.060 178.745 176.600 0.142 0.000 1.002 12 E CA 1.858 58.331 56.400 0.121 0.000 0.819 12 E CB -0.945 28.832 29.700 0.128 0.000 0.769 12 E HN 0.663 nan 8.360 nan 0.000 0.454 13 W N 1.435 122.794 121.300 0.099 0.000 2.279 13 W HA -0.313 4.397 4.660 0.082 0.000 0.298 13 W C 2.002 178.657 176.519 0.227 0.000 1.228 13 W CA 2.332 59.755 57.345 0.130 0.000 1.230 13 W CB -1.029 28.514 29.460 0.139 0.000 1.138 13 W HN 0.200 nan 8.180 nan 0.000 0.532 14 F N 1.312 120.884 119.950 -0.629 0.000 2.051 14 F HA -0.199 4.375 4.527 0.078 0.000 0.296 14 F C 2.154 177.741 175.800 -0.354 0.000 1.122 14 F CA 2.616 60.144 58.000 -0.786 0.000 1.201 14 F CB -0.963 37.757 39.000 -0.466 0.000 0.978 14 F HN -0.094 nan 8.300 nan 0.000 0.472 15 L N 0.046 120.984 121.223 -0.476 0.000 2.351 15 L HA -0.227 4.157 4.340 0.073 0.000 0.220 15 L C 2.250 178.874 176.870 -0.410 0.000 1.127 15 L CA 1.109 55.644 54.840 -0.508 0.000 0.786 15 L CB -1.156 40.735 42.059 -0.280 0.000 0.914 15 L HN 0.151 nan 8.230 nan 0.000 0.443 16 S N -1.029 114.459 115.700 -0.353 0.000 2.442 16 S HA -0.150 4.364 4.470 0.073 0.000 0.236 16 S C 1.284 175.526 174.600 -0.597 0.000 1.007 16 S CA 1.153 59.107 58.200 -0.409 0.000 0.965 16 S CB -0.299 62.674 63.200 -0.379 0.000 0.773 16 S HN 0.614 nan 8.310 nan 0.000 0.504 17 H N -1.234 117.595 119.070 -0.402 0.000 2.755 17 H HA 0.375 4.975 4.556 0.073 0.000 0.273 17 H C 0.174 175.297 175.328 -0.342 0.000 1.055 17 H CA -0.863 54.996 56.048 -0.316 0.000 1.191 17 H CB -0.119 29.485 29.762 -0.262 0.000 1.536 17 H HN 0.255 nan 8.280 nan 0.000 0.529 18 C N 1.373 120.460 119.300 -0.356 0.000 2.466 18 C HA 0.170 4.674 4.460 0.073 0.000 0.379 18 C C 0.773 175.620 174.990 -0.239 0.000 1.251 18 C CA -0.468 58.363 59.018 -0.311 0.000 2.263 18 C CB 0.298 27.785 27.740 -0.422 0.000 2.511 18 C HN 0.575 nan 8.230 nan 0.000 0.573 19 H N 2.828 121.760 119.070 -0.230 0.000 2.565 19 H HA 0.254 4.838 4.556 0.047 0.000 0.231 19 H C 0.216 175.206 175.328 -0.564 0.000 1.692 19 H CA -0.580 55.285 56.048 -0.305 0.000 1.269 19 H CB -0.221 29.416 29.762 -0.209 0.000 1.615 19 H HN 0.686 nan 8.280 nan 0.000 0.554 20 I N 3.619 124.044 120.570 -0.242 0.000 3.153 20 I HA -0.231 3.983 4.170 0.073 0.000 0.330 20 I C -0.496 175.402 176.117 -0.365 0.000 1.198 20 I CA 0.927 62.107 61.300 -0.199 0.000 1.475 20 I CB 0.078 38.021 38.000 -0.096 0.000 1.295 20 I HN 0.489 nan 8.210 nan 0.000 0.540 21 H N 6.318 125.459 119.070 0.118 0.000 2.941 21 H HA 0.602 5.153 4.556 -0.009 0.000 0.344 21 H C -0.770 174.581 175.328 0.039 0.000 1.235 21 H CA -1.050 55.020 56.048 0.038 0.000 1.149 21 H CB 1.431 31.183 29.762 -0.016 0.000 1.885 21 H HN 0.409 nan 8.280 nan 0.000 0.558 22 K N 1.505 121.938 120.400 0.055 0.000 2.426 22 K HA 0.348 4.712 4.320 0.073 0.000 0.254 22 K C -1.338 175.191 176.600 -0.118 0.000 0.936 22 K CA -0.509 55.798 56.287 0.035 0.000 0.801 22 K CB 1.732 34.246 32.500 0.022 0.000 1.139 22 K HN 0.467 nan 8.250 nan 0.000 0.424 23 Y N 3.049 123.387 120.300 0.062 0.000 2.331 23 Y HA 0.266 4.888 4.550 0.120 0.000 0.334 23 Y C -1.897 174.016 175.900 0.021 0.000 0.960 23 Y CA -2.029 56.093 58.100 0.038 0.000 1.130 23 Y CB 1.728 40.209 38.460 0.035 0.000 1.164 23 Y HN 0.399 nan 8.280 nan 0.000 0.458 24 P HA 0.004 nan 4.420 nan 0.000 0.272 24 P C 0.141 177.489 177.300 0.080 0.000 1.230 24 P CA -0.137 63.013 63.100 0.083 0.000 0.788 24 P CB 1.355 33.086 31.700 0.052 0.000 0.949 25 S N 1.174 116.899 115.700 0.042 0.000 2.569 25 S HA -0.009 4.505 4.470 0.073 0.000 0.274 25 S C 0.889 175.499 174.600 0.017 0.000 1.353 25 S CA 0.600 58.811 58.200 0.019 0.000 1.023 25 S CB -0.583 62.617 63.200 0.000 0.000 0.876 25 S HN 0.552 nan 8.310 nan 0.000 0.540 26 K N -0.637 119.763 120.400 -0.000 0.000 3.606 26 K HA -0.172 4.192 4.320 0.073 0.000 0.279 26 K C 0.170 176.771 176.600 0.002 0.000 1.137 26 K CA 1.334 57.617 56.287 -0.007 0.000 1.058 26 K CB -2.341 30.155 32.500 -0.007 0.000 1.343 26 K HN 0.909 nan 8.250 nan 0.000 0.462 27 S N 1.209 116.929 115.700 0.034 0.000 2.548 27 S HA 0.270 4.784 4.470 0.073 0.000 0.277 27 S C 0.209 174.821 174.600 0.020 0.000 1.315 27 S CA -0.055 58.185 58.200 0.068 0.000 1.050 27 S CB 1.518 64.815 63.200 0.161 0.000 0.918 27 S HN 0.254 nan 8.310 nan 0.000 0.497 28 T N 2.323 116.885 114.554 0.013 0.000 2.743 28 T HA 0.399 4.793 4.350 0.073 0.000 0.293 28 T C 0.728 175.377 174.700 -0.085 0.000 0.945 28 T CA -0.847 61.205 62.100 -0.081 0.000 1.030 28 T CB 0.285 69.040 68.868 -0.188 0.000 0.912 28 T HN 0.424 nan 8.240 nan 0.000 0.483 29 L N 4.392 125.460 121.223 -0.258 0.000 2.209 29 L HA 0.473 4.857 4.340 0.073 0.000 0.207 29 L C 0.734 177.442 176.870 -0.269 0.000 1.094 29 L CA 1.063 55.635 54.840 -0.447 0.000 0.790 29 L CB -0.410 41.196 42.059 -0.756 0.000 0.932 29 L HN 0.727 nan 8.230 nan 0.000 0.447 30 I N -1.813 118.631 120.570 -0.211 0.000 2.647 30 I HA 0.255 4.469 4.170 0.073 0.000 0.295 30 I C -0.685 175.366 176.117 -0.110 0.000 1.078 30 I CA -0.607 60.623 61.300 -0.117 0.000 1.048 30 I CB 2.157 40.039 38.000 -0.197 0.000 1.239 30 I HN -0.009 nan 8.210 nan 0.000 0.421 31 H N 4.929 123.920 119.070 -0.132 0.000 2.539 31 H HA 0.253 4.851 4.556 0.070 0.000 0.332 31 H C -0.688 174.220 175.328 -0.701 0.000 1.031 31 H CA -0.641 55.203 56.048 -0.339 0.000 1.206 31 H CB 2.142 31.836 29.762 -0.114 0.000 1.446 31 H HN 0.545 nan 8.280 nan 0.000 0.496 32 Q N 0.903 119.889 119.800 -1.357 0.000 2.333 32 Q HA 0.023 4.407 4.340 0.073 0.000 0.299 32 Q C 0.829 176.490 176.000 -0.564 0.000 1.067 32 Q CA 1.368 56.594 55.803 -0.962 0.000 0.943 32 Q CB 0.403 28.400 28.738 -1.234 0.000 1.233 32 Q HN 1.097 nan 8.270 nan 0.000 0.401 33 G N 2.781 111.404 108.800 -0.295 0.000 2.199 33 G HA2 -0.266 3.738 3.960 0.073 0.000 0.254 33 G HA3 -0.266 3.738 3.960 0.073 0.000 0.254 33 G C -0.124 174.713 174.900 -0.105 0.000 0.982 33 G CA 0.447 45.450 45.100 -0.162 0.000 0.632 33 G HN 0.658 nan 8.290 nan 0.000 0.529 34 E N 0.382 120.517 120.200 -0.109 0.000 2.369 34 E HA 0.444 4.838 4.350 0.073 0.000 0.255 34 E C 0.195 176.775 176.600 -0.033 0.000 1.172 34 E CA -0.594 55.770 56.400 -0.060 0.000 0.932 34 E CB 0.510 30.184 29.700 -0.043 0.000 1.040 34 E HN -0.043 nan 8.360 nan 0.000 0.454 35 K N 0.784 121.172 120.400 -0.019 0.000 2.322 35 K HA 0.298 4.662 4.320 0.073 0.000 0.283 35 K C -0.664 175.935 176.600 -0.001 0.000 1.042 35 K CA -0.230 56.056 56.287 -0.001 0.000 0.958 35 K CB 1.331 33.829 32.500 -0.002 0.000 0.984 35 K HN 0.513 nan 8.250 nan 0.000 0.473 36 A N 3.320 126.160 122.820 0.034 0.000 2.274 36 A HA 0.338 4.702 4.320 0.073 0.000 0.309 36 A C 0.186 177.709 177.584 -0.102 0.000 1.226 36 A CA -0.310 51.741 52.037 0.022 0.000 0.853 36 A CB 0.319 19.428 19.000 0.182 0.000 1.146 36 A HN 0.828 nan 8.150 nan 0.000 0.518 37 E N 1.002 120.908 120.200 -0.489 0.000 2.703 37 E HA 0.090 4.484 4.350 0.073 0.000 0.214 37 E C -0.771 175.168 176.600 -1.101 0.000 0.944 37 E CA 0.103 56.068 56.400 -0.725 0.000 1.299 37 E CB 1.098 30.653 29.700 -0.242 0.000 1.189 37 E HN 0.581 nan 8.360 nan 0.000 0.597 38 T N 1.697 115.647 114.554 -1.006 0.000 2.861 38 T HA 0.479 4.873 4.350 0.073 0.000 0.287 38 T C -0.877 173.502 174.700 -0.535 0.000 1.003 38 T CA -0.525 61.151 62.100 -0.706 0.000 0.977 38 T CB 2.204 70.758 68.868 -0.524 0.000 0.996 38 T HN 0.046 nan 8.240 nan 0.000 0.448 39 L N 3.359 124.398 121.223 -0.307 0.000 2.317 39 L HA 0.702 5.086 4.340 0.073 0.000 0.281 39 L C -1.499 175.291 176.870 -0.133 0.000 1.024 39 L CA -0.682 54.148 54.840 -0.016 0.000 0.810 39 L CB 0.720 42.732 42.059 -0.078 0.000 1.240 39 L HN 0.622 nan 8.230 nan 0.000 0.427 40 Y N 3.446 123.855 120.300 0.182 0.000 2.587 40 Y HA 0.498 5.083 4.550 0.058 0.000 0.337 40 Y C -1.090 175.008 175.900 0.330 0.000 1.065 40 Y CA -0.639 57.593 58.100 0.221 0.000 1.126 40 Y CB 1.504 40.037 38.460 0.122 0.000 1.279 40 Y HN 0.455 nan 8.280 nan 0.000 0.489 41 Y N 1.666 122.138 120.300 0.288 0.000 2.301 41 Y HA 0.469 5.056 4.550 0.063 0.000 0.325 41 Y C -1.235 174.706 175.900 0.068 0.000 1.103 41 Y CA -1.204 56.954 58.100 0.097 0.000 1.182 41 Y CB 0.627 39.168 38.460 0.134 0.000 1.139 41 Y HN 0.576 nan 8.280 nan 0.000 0.443 42 I N 7.527 127.994 120.570 -0.171 0.000 2.576 42 I HA -0.034 4.180 4.170 0.073 0.000 0.288 42 I C 0.791 176.883 176.117 -0.043 0.000 1.126 42 I CA 0.264 61.517 61.300 -0.078 0.000 1.362 42 I CB 0.521 38.438 38.000 -0.139 0.000 1.419 42 I HN 0.607 nan 8.210 nan 0.000 0.533 43 V N 5.634 125.647 119.914 0.165 0.000 2.407 43 V HA -0.048 4.116 4.120 0.073 0.000 0.245 43 V C 0.894 177.047 176.094 0.098 0.000 1.041 43 V CA 1.361 63.785 62.300 0.205 0.000 1.040 43 V CB -0.388 31.544 31.823 0.180 0.000 0.671 43 V HN 0.692 nan 8.190 nan 0.000 0.455 44 K N -1.490 118.952 120.400 0.070 0.000 2.523 44 K HA 0.534 4.898 4.320 0.073 0.000 0.257 44 K C -0.288 176.329 176.600 0.029 0.000 0.932 44 K CA 0.311 56.623 56.287 0.041 0.000 0.812 44 K CB 1.957 34.486 32.500 0.047 0.000 1.326 44 K HN 0.346 nan 8.250 nan 0.000 0.433 45 G N 0.884 109.687 108.800 0.005 0.000 2.447 45 G HA2 0.013 4.017 3.960 0.073 0.000 0.220 45 G HA3 0.013 4.017 3.960 0.073 0.000 0.220 45 G C -1.382 173.497 174.900 -0.034 0.000 1.261 45 G CA -0.345 44.750 45.100 -0.008 0.000 1.000 45 G HN 1.179 nan 8.290 nan 0.000 0.515 46 S N -1.715 113.957 115.700 -0.048 0.000 2.535 46 S HA 0.879 5.393 4.470 0.073 0.000 0.272 46 S C -0.443 174.114 174.600 -0.072 0.000 1.149 46 S CA 0.353 58.511 58.200 -0.068 0.000 0.888 46 S CB 1.549 64.689 63.200 -0.100 0.000 1.110 46 S HN 2.379 nan 8.310 nan 0.000 0.463 47 V N -0.780 119.103 119.914 -0.052 0.000 3.113 47 V HA 1.058 5.222 4.120 0.073 0.000 0.316 47 V C -0.014 176.115 176.094 0.058 0.000 1.125 47 V CA -0.825 61.455 62.300 -0.033 0.000 1.026 47 V CB 1.170 32.956 31.823 -0.062 0.000 1.080 47 V HN 1.689 nan 8.190 nan 0.000 0.444 48 A N 1.483 124.360 122.820 0.096 0.000 2.343 48 A HA 0.820 5.184 4.320 0.073 0.000 0.316 48 A C -0.700 176.945 177.584 0.102 0.000 1.104 48 A CA -0.654 51.528 52.037 0.242 0.000 0.768 48 A CB 1.516 20.698 19.000 0.304 0.000 1.213 48 A HN 1.179 nan 8.150 nan 0.000 0.456 49 V N 3.588 123.544 119.914 0.070 0.000 2.407 49 V HA 0.592 4.756 4.120 0.073 0.000 0.278 49 V C -0.247 175.866 176.094 0.031 0.000 1.037 49 V CA -0.119 62.202 62.300 0.034 0.000 0.900 49 V CB 0.501 32.331 31.823 0.011 0.000 0.983 49 V HN 0.921 nan 8.190 nan 0.000 0.459 50 L N 4.897 126.167 121.223 0.079 0.000 2.479 50 L HA 0.880 5.264 4.340 0.073 0.000 0.255 50 L C -0.679 176.310 176.870 0.198 0.000 1.026 50 L CA -0.800 54.090 54.840 0.085 0.000 0.842 50 L CB 2.059 44.144 42.059 0.043 0.000 1.444 50 L HN 0.612 nan 8.230 nan 0.000 0.409 51 I N -1.913 118.747 120.570 0.151 0.000 3.108 51 I HA 0.837 5.051 4.170 0.073 0.000 0.312 51 I C -1.102 175.097 176.117 0.136 0.000 1.095 51 I CA -0.881 60.551 61.300 0.221 0.000 1.000 51 I CB 2.447 40.518 38.000 0.119 0.000 1.229 51 I HN 0.743 nan 8.210 nan 0.000 0.454 52 K N 0.932 121.430 120.400 0.163 0.000 2.509 52 K HA 0.453 4.817 4.320 0.073 0.000 0.266 52 K C -1.570 175.075 176.600 0.074 0.000 0.987 52 K CA -0.841 55.487 56.287 0.068 0.000 0.868 52 K CB 1.825 34.328 32.500 0.005 0.000 1.421 52 K HN 0.771 nan 8.250 nan 0.000 0.444 53 D N -0.334 120.086 120.400 0.035 0.000 2.496 53 D HA -0.030 4.654 4.640 0.073 0.000 0.283 53 D C 0.720 177.043 176.300 0.039 0.000 1.214 53 D CA -0.443 53.577 54.000 0.034 0.000 1.089 53 D CB 0.264 41.073 40.800 0.015 0.000 1.141 53 D HN 0.545 nan 8.370 nan 0.000 0.580 54 E N -0.575 119.643 120.200 0.030 0.000 2.516 54 E HA -0.137 4.257 4.350 0.073 0.000 0.199 54 E C 0.081 176.692 176.600 0.018 0.000 1.069 54 E CA 0.734 57.152 56.400 0.030 0.000 0.876 54 E CB -0.530 29.184 29.700 0.024 0.000 0.843 54 E HN 0.727 nan 8.360 nan 0.000 0.530 55 E N -0.293 119.912 120.200 0.008 0.000 2.734 55 E HA 0.298 4.692 4.350 0.073 0.000 0.211 55 E C 0.493 177.081 176.600 -0.020 0.000 0.991 55 E CA 0.049 56.446 56.400 -0.005 0.000 1.065 55 E CB 0.688 30.384 29.700 -0.007 0.000 1.047 55 E HN 0.338 nan 8.360 nan 0.000 0.470 56 G N 2.565 111.350 108.800 -0.025 0.000 2.189 56 G HA2 -0.375 3.629 3.960 0.073 0.000 0.267 56 G HA3 -0.375 3.629 3.960 0.073 0.000 0.267 56 G C 0.449 175.307 174.900 -0.071 0.000 0.975 56 G CA 0.556 45.617 45.100 -0.065 0.000 0.644 56 G HN 0.235 nan 8.290 nan 0.000 0.537 57 K N 1.772 122.147 120.400 -0.042 0.000 2.436 57 K HA 0.252 4.616 4.320 0.073 0.000 0.282 57 K C 0.659 177.235 176.600 -0.040 0.000 1.044 57 K CA 0.411 56.675 56.287 -0.039 0.000 1.028 57 K CB 0.051 32.536 32.500 -0.024 0.000 0.919 57 K HN 0.669 nan 8.250 nan 0.000 0.474 58 E N 4.570 124.738 120.200 -0.053 0.000 2.202 58 E HA 0.321 4.715 4.350 0.073 0.000 0.272 58 E C -0.684 175.897 176.600 -0.032 0.000 0.951 58 E CA -0.920 55.451 56.400 -0.048 0.000 0.813 58 E CB 1.871 31.519 29.700 -0.086 0.000 1.151 58 E HN 0.458 nan 8.360 nan 0.000 0.398 59 M N 2.832 122.421 119.600 -0.019 0.000 2.456 59 M HA 0.369 4.893 4.480 0.073 0.000 0.324 59 M C -1.572 174.709 176.300 -0.032 0.000 1.124 59 M CA -0.934 54.350 55.300 -0.026 0.000 0.959 59 M CB 1.364 33.951 32.600 -0.022 0.000 1.692 59 M HN 0.494 nan 8.290 nan 0.000 0.444 60 I N 6.242 126.773 120.570 -0.065 0.000 2.312 60 I HA 0.121 4.335 4.170 0.073 0.000 0.291 60 I C 0.589 176.627 176.117 -0.130 0.000 1.031 60 I CA 0.093 61.329 61.300 -0.106 0.000 1.293 60 I CB 0.832 38.717 38.000 -0.191 0.000 1.403 60 I HN 0.960 nan 8.210 nan 0.000 0.484 61 L N 3.834 125.000 121.223 -0.095 0.000 2.209 61 L HA 0.077 4.461 4.340 0.073 0.000 0.207 61 L C 0.929 177.724 176.870 -0.125 0.000 1.094 61 L CA 0.743 55.532 54.840 -0.086 0.000 0.790 61 L CB 0.044 42.079 42.059 -0.040 0.000 0.932 61 L HN 0.735 nan 8.230 nan 0.000 0.447 62 S N -2.629 112.973 115.700 -0.163 0.000 2.633 62 S HA 0.412 4.926 4.470 0.073 0.000 0.271 62 S C -1.989 172.530 174.600 -0.135 0.000 1.112 62 S CA -0.683 57.409 58.200 -0.180 0.000 0.828 62 S CB 0.748 63.910 63.200 -0.064 0.000 1.086 62 S HN -0.060 nan 8.310 nan 0.000 0.461 63 Y N 1.317 121.606 120.300 -0.018 0.000 2.409 63 Y HA 0.721 5.315 4.550 0.074 0.000 0.339 63 Y C -0.038 175.845 175.900 -0.029 0.000 1.033 63 Y CA -1.109 56.976 58.100 -0.025 0.000 1.094 63 Y CB 1.448 39.894 38.460 -0.023 0.000 1.210 63 Y HN 0.579 nan 8.280 nan 0.000 0.456 64 L N 3.289 124.592 121.223 0.133 0.000 2.381 64 L HA 0.539 4.923 4.340 0.073 0.000 0.268 64 L C -0.787 176.080 176.870 -0.006 0.000 0.997 64 L CA -0.682 54.180 54.840 0.037 0.000 0.818 64 L CB 2.189 44.250 42.059 0.003 0.000 1.310 64 L HN 0.676 nan 8.230 nan 0.000 0.416 65 N N -0.164 118.514 118.700 -0.037 0.000 3.002 65 N HA 0.246 5.030 4.740 0.073 0.000 0.331 65 N C -1.062 174.385 175.510 -0.107 0.000 1.384 65 N CA -0.889 52.126 53.050 -0.059 0.000 0.780 65 N CB 0.498 38.961 38.487 -0.040 0.000 1.492 65 N HN 0.486 nan 8.380 nan 0.000 0.608 66 Q N 0.312 120.059 119.800 -0.088 0.000 2.275 66 Q HA 0.197 4.581 4.340 0.073 0.000 0.293 66 Q C 0.294 176.195 176.000 -0.166 0.000 1.129 66 Q CA 1.097 56.837 55.803 -0.104 0.000 0.971 66 Q CB -0.604 28.111 28.738 -0.038 0.000 1.098 66 Q HN 0.859 nan 8.270 nan 0.000 0.386 67 G N 3.775 112.351 108.800 -0.373 0.000 2.284 67 G HA2 -0.162 3.842 3.960 0.073 0.000 0.201 67 G HA3 -0.162 3.842 3.960 0.073 0.000 0.201 67 G C -0.398 174.066 174.900 -0.725 0.000 0.998 67 G CA -0.074 44.731 45.100 -0.493 0.000 0.651 67 G HN 0.665 nan 8.290 nan 0.000 0.489 68 D N 0.378 120.457 120.400 -0.535 0.000 2.283 68 D HA 0.584 5.268 4.640 0.073 0.000 0.248 68 D C 0.153 176.159 176.300 -0.490 0.000 1.072 68 D CA -0.030 53.744 54.000 -0.377 0.000 0.929 68 D CB 0.932 41.644 40.800 -0.145 0.000 1.182 68 D HN 0.099 nan 8.370 nan 0.000 0.433 69 F N 0.268 120.128 119.950 -0.151 0.000 2.370 69 F HA 0.441 5.013 4.527 0.075 0.000 0.324 69 F C 0.749 176.546 175.800 -0.006 0.000 1.116 69 F CA -0.391 57.581 58.000 -0.048 0.000 1.123 69 F CB 0.938 39.926 39.000 -0.019 0.000 1.238 69 F HN -0.027 nan 8.300 nan 0.000 0.536 70 I N 0.372 121.119 120.570 0.295 0.000 2.722 70 I HA 0.403 4.617 4.170 0.073 0.000 0.295 70 I C 0.223 176.506 176.117 0.277 0.000 1.161 70 I CA -0.904 60.507 61.300 0.186 0.000 1.032 70 I CB 2.041 40.074 38.000 0.054 0.000 1.244 70 I HN 0.715 nan 8.210 nan 0.000 0.421 71 G N 3.805 112.711 108.800 0.177 0.000 2.246 71 G HA2 -0.239 3.765 3.960 0.073 0.000 0.273 71 G HA3 -0.239 3.765 3.960 0.073 0.000 0.273 71 G C 0.259 175.319 174.900 0.266 0.000 1.055 71 G CA 0.563 45.800 45.100 0.229 0.000 0.851 71 G HN 0.815 nan 8.290 nan 0.000 0.500 72 E N -0.338 119.954 120.200 0.154 0.000 2.447 72 E HA 0.251 4.645 4.350 0.073 0.000 0.195 72 E C 2.436 179.053 176.600 0.028 0.000 1.028 72 E CA 0.149 56.569 56.400 0.034 0.000 0.876 72 E CB -0.090 29.589 29.700 -0.035 0.000 0.885 72 E HN 0.534 nan 8.360 nan 0.000 0.500 73 L N 0.574 121.862 121.223 0.110 0.000 2.265 73 L HA 0.002 4.386 4.340 0.073 0.000 0.215 73 L C 1.975 178.906 176.870 0.101 0.000 1.117 73 L CA 1.285 56.203 54.840 0.129 0.000 0.782 73 L CB -0.418 41.698 42.059 0.095 0.000 0.914 73 L HN 0.337 nan 8.230 nan 0.000 0.441 74 G N -0.622 108.232 108.800 0.090 0.000 3.042 74 G HA2 -0.052 3.952 3.960 0.073 0.000 0.212 74 G HA3 -0.052 3.952 3.960 0.073 0.000 0.212 74 G C 1.421 176.148 174.900 -0.289 0.000 1.166 74 G CA -0.222 44.929 45.100 0.085 0.000 0.767 74 G HN 0.192 nan 8.290 nan 0.000 0.546 75 L N -0.609 120.122 121.223 -0.820 0.000 2.201 75 L HA 0.265 4.649 4.340 0.073 0.000 0.212 75 L C 1.897 178.261 176.870 -0.843 0.000 1.105 75 L CA 1.519 55.511 54.840 -1.413 0.000 0.775 75 L CB -0.291 40.881 42.059 -1.478 0.000 0.913 75 L HN 0.216 nan 8.230 nan 0.000 0.440 76 F N -1.210 118.599 119.950 -0.234 0.000 2.619 76 F HA 0.243 4.815 4.527 0.075 0.000 0.293 76 F C 1.173 176.925 175.800 -0.081 0.000 1.119 76 F CA -0.126 57.797 58.000 -0.128 0.000 1.445 76 F CB 0.068 39.014 39.000 -0.091 0.000 1.119 76 F HN -0.066 nan 8.300 nan 0.000 0.573 77 E N 1.089 121.338 120.200 0.082 0.000 2.238 77 E HA 0.201 4.595 4.350 0.073 0.000 0.267 77 E C -0.500 176.120 176.600 0.033 0.000 0.887 77 E CA -0.505 55.929 56.400 0.057 0.000 0.769 77 E CB 2.065 31.801 29.700 0.061 0.000 1.187 77 E HN 0.013 nan 8.360 nan 0.000 0.416 78 E N -0.137 120.084 120.200 0.036 0.000 2.345 78 E HA 0.306 4.700 4.350 0.073 0.000 0.259 78 E C 0.763 177.393 176.600 0.049 0.000 1.117 78 E CA -0.322 56.106 56.400 0.047 0.000 0.913 78 E CB 0.691 30.416 29.700 0.041 0.000 1.057 78 E HN 0.794 nan 8.360 nan 0.000 0.432 79 G N 1.357 110.191 108.800 0.058 0.000 2.198 79 G HA2 -0.247 3.757 3.960 0.073 0.000 0.260 79 G HA3 -0.247 3.757 3.960 0.073 0.000 0.260 79 G C -0.033 174.895 174.900 0.046 0.000 1.025 79 G CA 0.107 45.234 45.100 0.046 0.000 0.769 79 G HN 0.293 nan 8.290 nan 0.000 0.507 80 Q N 0.025 119.865 119.800 0.067 0.000 2.230 80 Q HA 0.505 4.889 4.340 0.073 0.000 0.248 80 Q C 0.452 176.487 176.000 0.059 0.000 0.915 80 Q CA -0.049 55.793 55.803 0.064 0.000 0.900 80 Q CB 1.378 30.166 28.738 0.084 0.000 1.229 80 Q HN 0.700 nan 8.270 nan 0.000 0.439 81 E N 1.120 121.338 120.200 0.029 0.000 2.235 81 E HA 0.362 4.755 4.350 0.073 0.000 0.265 81 E C -0.528 176.065 176.600 -0.011 0.000 0.940 81 E CA -1.052 55.349 56.400 0.001 0.000 0.819 81 E CB 1.199 30.884 29.700 -0.025 0.000 1.206 81 E HN 0.104 nan 8.360 nan 0.000 0.409 82 R N 1.123 121.596 120.500 -0.046 0.000 2.484 82 R HA -0.009 4.375 4.340 0.073 0.000 0.293 82 R C 0.955 177.183 176.300 -0.121 0.000 1.023 82 R CA 0.162 56.216 56.100 -0.076 0.000 1.037 82 R CB 0.132 30.356 30.300 -0.127 0.000 0.951 82 R HN 0.676 nan 8.270 nan 0.000 0.418 83 S N 0.935 116.587 115.700 -0.079 0.000 2.489 83 S HA 0.168 4.682 4.470 0.073 0.000 0.228 83 S C 0.774 175.305 174.600 -0.115 0.000 0.995 83 S CA 0.379 58.533 58.200 -0.077 0.000 0.934 83 S CB 0.268 63.452 63.200 -0.027 0.000 0.771 83 S HN 0.738 nan 8.310 nan 0.000 0.522 84 A N -0.394 122.323 122.820 -0.171 0.000 2.511 84 A HA 0.606 4.970 4.320 0.073 0.000 0.293 84 A C -2.036 175.395 177.584 -0.255 0.000 1.098 84 A CA -1.207 50.727 52.037 -0.172 0.000 0.643 84 A CB -0.096 18.890 19.000 -0.023 0.000 1.302 84 A HN 0.376 nan 8.150 nan 0.000 0.446 85 W N -0.119 121.140 121.300 -0.068 0.000 2.438 85 W HA 0.591 5.292 4.660 0.069 0.000 0.324 85 W C -0.402 176.039 176.519 -0.129 0.000 1.119 85 W CA -0.459 56.814 57.345 -0.121 0.000 1.221 85 W CB 1.545 30.923 29.460 -0.137 0.000 1.253 85 W HN 0.365 nan 8.180 nan 0.000 0.555 86 V N 3.778 123.714 119.914 0.036 0.000 2.407 86 V HA 0.461 4.625 4.120 0.073 0.000 0.291 86 V C -0.097 175.948 176.094 -0.082 0.000 1.018 86 V CA -1.228 61.042 62.300 -0.049 0.000 0.842 86 V CB 1.059 32.790 31.823 -0.153 0.000 0.996 86 V HN 0.575 nan 8.190 nan 0.000 0.426 87 R N 3.288 123.759 120.500 -0.048 0.000 2.664 87 R HA 0.818 5.202 4.340 0.073 0.000 0.286 87 R C -0.233 176.028 176.300 -0.065 0.000 0.967 87 R CA -0.534 55.528 56.100 -0.063 0.000 0.933 87 R CB 1.803 32.078 30.300 -0.042 0.000 1.146 87 R HN 0.765 nan 8.270 nan 0.000 0.468 88 A N 3.422 126.202 122.820 -0.067 0.000 2.302 88 A HA 0.209 4.573 4.320 0.073 0.000 0.295 88 A C 0.481 178.041 177.584 -0.041 0.000 1.235 88 A CA -0.347 51.658 52.037 -0.053 0.000 0.876 88 A CB 0.643 19.630 19.000 -0.021 0.000 1.133 88 A HN 0.947 nan 8.150 nan 0.000 0.533 89 K N 0.773 121.137 120.400 -0.060 0.000 2.062 89 K HA -0.054 4.310 4.320 0.073 0.000 0.205 89 K C 1.261 177.821 176.600 -0.066 0.000 1.051 89 K CA 1.906 58.142 56.287 -0.084 0.000 0.941 89 K CB 0.025 32.424 32.500 -0.168 0.000 0.719 89 K HN 0.924 nan 8.250 nan 0.000 0.440 90 T N -2.819 111.702 114.554 -0.054 0.000 2.619 90 T HA 0.599 4.993 4.350 0.073 0.000 0.244 90 T C -0.535 174.165 174.700 -0.001 0.000 0.893 90 T CA -0.890 61.191 62.100 -0.032 0.000 1.093 90 T CB 1.000 69.844 68.868 -0.039 0.000 1.567 90 T HN -0.003 nan 8.240 nan 0.000 0.549 91 A N -0.268 122.559 122.820 0.011 0.000 2.301 91 A HA 0.626 4.990 4.320 0.073 0.000 0.298 91 A C -0.020 177.597 177.584 0.055 0.000 1.185 91 A CA -0.722 51.339 52.037 0.041 0.000 0.830 91 A CB -0.549 18.471 19.000 0.033 0.000 1.112 91 A HN 0.935 nan 8.150 nan 0.000 0.508 92 C N 1.211 120.573 119.300 0.103 0.000 2.507 92 C HA 0.636 5.140 4.460 0.073 0.000 0.319 92 C C 0.225 175.320 174.990 0.175 0.000 1.208 92 C CA -0.589 58.501 59.018 0.120 0.000 1.619 92 C CB 1.123 28.927 27.740 0.106 0.000 2.230 92 C HN 0.922 nan 8.230 nan 0.000 0.492 93 E N 1.478 121.764 120.200 0.145 0.000 2.101 93 E HA 0.529 4.923 4.350 0.073 0.000 0.260 93 E C -1.379 175.335 176.600 0.190 0.000 0.897 93 E CA -0.065 56.428 56.400 0.155 0.000 0.744 93 E CB 0.907 30.669 29.700 0.102 0.000 1.140 93 E HN 0.554 nan 8.360 nan 0.000 0.419 94 V N 3.161 123.243 119.914 0.280 0.000 2.417 94 V HA 0.514 4.678 4.120 0.073 0.000 0.291 94 V C 0.353 176.624 176.094 0.296 0.000 1.024 94 V CA -0.823 61.665 62.300 0.312 0.000 0.861 94 V CB 1.357 33.409 31.823 0.380 0.000 0.985 94 V HN 0.768 nan 8.190 nan 0.000 0.436 95 A N 4.452 127.423 122.820 0.251 0.000 2.386 95 A HA 0.634 4.998 4.320 0.073 0.000 0.248 95 A C 0.066 177.729 177.584 0.132 0.000 1.082 95 A CA -0.166 51.944 52.037 0.123 0.000 0.789 95 A CB 0.351 19.396 19.000 0.076 0.000 1.025 95 A HN 0.863 nan 8.150 nan 0.000 0.490 96 E N 0.306 120.503 120.200 -0.005 0.000 2.274 96 E HA 0.513 4.907 4.350 0.073 0.000 0.269 96 E C -1.584 174.949 176.600 -0.111 0.000 0.891 96 E CA -0.173 56.175 56.400 -0.088 0.000 0.784 96 E CB 2.048 31.756 29.700 0.014 0.000 1.225 96 E HN 0.624 nan 8.360 nan 0.000 0.412 97 I N 1.651 122.142 120.570 -0.131 0.000 2.730 97 I HA 0.373 4.587 4.170 0.073 0.000 0.298 97 I C -0.368 175.716 176.117 -0.055 0.000 1.089 97 I CA -0.526 60.738 61.300 -0.059 0.000 1.041 97 I CB 1.857 39.850 38.000 -0.012 0.000 1.235 97 I HN 0.572 nan 8.210 nan 0.000 0.423 98 S N 4.933 120.628 115.700 -0.008 0.000 2.617 98 S HA 0.234 4.748 4.470 0.073 0.000 0.269 98 S C 0.846 175.536 174.600 0.149 0.000 1.292 98 S CA -0.288 57.897 58.200 -0.024 0.000 1.010 98 S CB 0.813 64.009 63.200 -0.008 0.000 0.944 98 S HN 0.603 nan 8.310 nan 0.000 0.536 99 Y N 1.552 121.864 120.300 0.020 0.000 2.097 99 Y HA -0.081 4.514 4.550 0.076 0.000 0.282 99 Y C 2.478 178.424 175.900 0.077 0.000 1.152 99 Y CA 1.272 59.400 58.100 0.048 0.000 1.136 99 Y CB -0.890 37.565 38.460 -0.009 0.000 0.975 99 Y HN 0.658 nan 8.280 nan 0.000 0.498 100 K N 0.239 120.766 120.400 0.211 0.000 2.034 100 K HA -0.248 4.116 4.320 0.073 0.000 0.214 100 K C 2.129 178.788 176.600 0.097 0.000 1.051 100 K CA 1.821 58.179 56.287 0.118 0.000 0.931 100 K CB -0.384 32.164 32.500 0.080 0.000 0.715 100 K HN 0.135 nan 8.250 nan 0.000 0.446 101 K N 0.621 121.085 120.400 0.108 0.000 2.097 101 K HA -0.091 4.273 4.320 0.073 0.000 0.205 101 K C 1.972 178.629 176.600 0.095 0.000 1.050 101 K CA 0.911 57.245 56.287 0.079 0.000 0.938 101 K CB -0.532 32.010 32.500 0.069 0.000 0.718 101 K HN 0.030 nan 8.250 nan 0.000 0.442 102 F N 1.547 121.524 119.950 0.044 0.000 2.134 102 F HA -0.091 4.481 4.527 0.074 0.000 0.299 102 F C 1.760 177.569 175.800 0.015 0.000 1.097 102 F CA 1.539 59.577 58.000 0.063 0.000 1.264 102 F CB -0.113 38.952 39.000 0.108 0.000 1.001 102 F HN -0.032 nan 8.300 nan 0.000 0.479 103 R N -0.144 120.337 120.500 -0.032 0.000 2.127 103 R HA -0.207 4.177 4.340 0.073 0.000 0.238 103 R C 2.203 178.410 176.300 -0.155 0.000 1.134 103 R CA 1.710 57.726 56.100 -0.139 0.000 0.975 103 R CB -0.541 29.739 30.300 -0.034 0.000 0.865 103 R HN 0.468 nan 8.270 nan 0.000 0.447 104 Q N 0.425 120.168 119.800 -0.095 0.000 2.049 104 Q HA -0.020 4.364 4.340 0.073 0.000 0.198 104 Q C 2.173 178.126 176.000 -0.077 0.000 0.971 104 Q CA 0.984 56.748 55.803 -0.064 0.000 0.833 104 Q CB 0.050 28.774 28.738 -0.024 0.000 0.896 104 Q HN 0.300 nan 8.270 nan 0.000 0.434 105 L N 0.503 121.652 121.223 -0.124 0.000 2.261 105 L HA -0.208 4.176 4.340 0.073 0.000 0.216 105 L C 2.139 179.027 176.870 0.030 0.000 1.114 105 L CA 0.889 55.724 54.840 -0.008 0.000 0.777 105 L CB -0.564 41.391 42.059 -0.173 0.000 0.910 105 L HN 0.348 nan 8.230 nan 0.000 0.440 106 I N -0.463 119.968 120.570 -0.232 0.000 2.252 106 I HA -0.278 3.936 4.170 0.073 0.000 0.245 106 I C 2.638 178.714 176.117 -0.067 0.000 1.102 106 I CA 1.090 62.270 61.300 -0.200 0.000 1.385 106 I CB -0.214 37.602 38.000 -0.305 0.000 1.064 106 I HN 0.362 nan 8.210 nan 0.000 0.414 107 Q N 0.566 120.329 119.800 -0.062 0.000 1.975 107 Q HA -0.226 4.158 4.340 0.073 0.000 0.205 107 Q C 2.408 178.390 176.000 -0.031 0.000 0.990 107 Q CA 2.460 58.241 55.803 -0.037 0.000 0.845 107 Q CB -0.811 27.908 28.738 -0.031 0.000 0.913 107 Q HN 0.550 nan 8.270 nan 0.000 0.420 108 V N -0.663 119.241 119.914 -0.018 0.000 2.278 108 V HA -0.239 3.925 4.120 0.073 0.000 0.251 108 V C 0.865 176.881 176.094 -0.130 0.000 1.062 108 V CA 2.038 64.298 62.300 -0.066 0.000 1.038 108 V CB -0.645 31.146 31.823 -0.052 0.000 0.646 108 V HN 0.479 nan 8.190 nan 0.000 0.447 109 N N 0.799 119.456 118.700 -0.073 0.000 2.581 109 N HA 0.333 5.117 4.740 0.073 0.000 0.279 109 N C -2.266 173.282 175.510 0.065 0.000 1.124 109 N CA -1.170 51.829 53.050 -0.084 0.000 0.833 109 N CB 2.173 40.443 38.487 -0.362 0.000 1.338 109 N HN 0.133 nan 8.380 nan 0.000 0.533 110 P HA -0.076 nan 4.420 nan 0.000 0.226 110 P C 0.677 178.006 177.300 0.048 0.000 1.153 110 P CA 0.745 63.854 63.100 0.015 0.000 0.777 110 P CB 0.419 32.119 31.700 -0.001 0.000 0.794 111 D N 0.227 120.671 120.400 0.073 0.000 2.221 111 D HA -0.171 4.513 4.640 0.073 0.000 0.204 111 D C 1.692 178.071 176.300 0.132 0.000 0.982 111 D CA 0.591 54.648 54.000 0.095 0.000 0.857 111 D CB -0.660 40.201 40.800 0.101 0.000 0.934 111 D HN 0.046 nan 8.370 nan 0.000 0.475 112 I N 0.442 121.113 120.570 0.168 0.000 2.546 112 I HA -0.104 4.110 4.170 0.073 0.000 0.255 112 I C 2.059 178.227 176.117 0.086 0.000 1.163 112 I CA 0.613 62.003 61.300 0.149 0.000 1.457 112 I CB -0.226 37.853 38.000 0.133 0.000 1.092 112 I HN 0.120 nan 8.210 nan 0.000 0.434 113 L N -0.707 120.541 121.223 0.042 0.000 2.109 113 L HA -0.161 4.223 4.340 0.073 0.000 0.207 113 L C 2.373 179.285 176.870 0.071 0.000 1.086 113 L CA 1.558 56.432 54.840 0.057 0.000 0.760 113 L CB -0.268 41.810 42.059 0.031 0.000 0.910 113 L HN 0.310 nan 8.230 nan 0.000 0.437 114 M N -0.092 119.550 119.600 0.070 0.000 2.108 114 M HA -0.206 4.318 4.480 0.073 0.000 0.261 114 M C 2.248 178.604 176.300 0.093 0.000 1.066 114 M CA 1.610 56.953 55.300 0.071 0.000 1.107 114 M CB -0.281 32.358 32.600 0.065 0.000 1.356 114 M HN 0.072 nan 8.290 nan 0.000 0.406 115 R N 0.017 120.596 120.500 0.132 0.000 2.091 115 R HA -0.145 4.239 4.340 0.073 0.000 0.238 115 R C 2.219 178.657 176.300 0.228 0.000 1.136 115 R CA 1.630 57.852 56.100 0.204 0.000 0.959 115 R CB -1.821 28.661 30.300 0.302 0.000 0.856 115 R HN 0.446 nan 8.270 nan 0.000 0.437 116 L N 1.051 122.328 121.223 0.091 0.000 1.994 116 L HA -0.091 4.293 4.340 0.073 0.000 0.208 116 L C 2.061 178.954 176.870 0.039 0.000 1.071 116 L CA 1.884 56.661 54.840 -0.104 0.000 0.745 116 L CB -0.768 41.023 42.059 -0.446 0.000 0.892 116 L HN 0.015 nan 8.230 nan 0.000 0.431 117 S N 0.110 115.842 115.700 0.053 0.000 2.383 117 S HA -0.196 4.318 4.470 0.073 0.000 0.229 117 S C 2.085 176.712 174.600 0.044 0.000 1.030 117 S CA 1.138 59.365 58.200 0.045 0.000 1.002 117 S CB -0.744 62.475 63.200 0.032 0.000 0.829 117 S HN 0.706 nan 8.310 nan 0.000 0.467 118 A N 1.477 124.337 122.820 0.066 0.000 1.858 118 A HA -0.174 4.190 4.320 0.073 0.000 0.216 118 A C 2.123 179.749 177.584 0.070 0.000 1.190 118 A CA 1.396 53.471 52.037 0.064 0.000 0.617 118 A CB -0.689 18.359 19.000 0.080 0.000 0.827 118 A HN 0.517 nan 8.150 nan 0.000 0.443 119 Q N -1.238 118.626 119.800 0.105 0.000 2.181 119 Q HA -0.147 4.237 4.340 0.073 0.000 0.205 119 Q C 2.192 178.238 176.000 0.077 0.000 0.980 119 Q CA 1.564 57.432 55.803 0.108 0.000 0.862 119 Q CB -0.235 28.614 28.738 0.185 0.000 0.905 119 Q HN 0.718 nan 8.270 nan 0.000 0.429 120 M N -0.369 119.270 119.600 0.065 0.000 2.099 120 M HA -0.157 4.367 4.480 0.073 0.000 0.262 120 M C 2.354 178.664 176.300 0.018 0.000 1.067 120 M CA 1.347 56.671 55.300 0.039 0.000 1.124 120 M CB -0.287 32.328 32.600 0.025 0.000 1.353 120 M HN 0.253 nan 8.290 nan 0.000 0.410 121 A N 0.529 123.356 122.820 0.012 0.000 1.884 121 A HA -0.285 4.079 4.320 0.073 0.000 0.219 121 A C 2.022 179.612 177.584 0.010 0.000 1.197 121 A CA 2.401 54.441 52.037 0.004 0.000 0.637 121 A CB -0.781 18.223 19.000 0.007 0.000 0.827 121 A HN 0.427 nan 8.150 nan 0.000 0.450 122 R N 0.185 120.698 120.500 0.022 0.000 2.091 122 R HA -0.116 4.268 4.340 0.073 0.000 0.238 122 R C 2.176 178.485 176.300 0.016 0.000 1.136 122 R CA 2.126 58.239 56.100 0.021 0.000 0.959 122 R CB -0.592 29.726 30.300 0.030 0.000 0.856 122 R HN 0.614 nan 8.270 nan 0.000 0.437 123 R N -0.337 120.174 120.500 0.018 0.000 2.115 123 R HA -0.070 4.314 4.340 0.073 0.000 0.230 123 R C 2.066 178.367 176.300 0.001 0.000 1.111 123 R CA 1.122 57.228 56.100 0.011 0.000 0.976 123 R CB -0.512 29.799 30.300 0.019 0.000 0.870 123 R HN 0.162 nan 8.270 nan 0.000 0.445 124 L N 1.419 122.641 121.223 -0.001 0.000 2.056 124 L HA -0.135 4.249 4.340 0.073 0.000 0.207 124 L C 2.014 178.879 176.870 -0.008 0.000 1.078 124 L CA 1.728 56.563 54.840 -0.009 0.000 0.749 124 L CB -0.472 41.578 42.059 -0.015 0.000 0.901 124 L HN 0.117 nan 8.230 nan 0.000 0.433 125 Q N -1.367 118.432 119.800 -0.002 0.000 2.002 125 Q HA -0.197 4.187 4.340 0.073 0.000 0.204 125 Q C 2.164 178.163 176.000 -0.002 0.000 0.988 125 Q CA 2.214 58.017 55.803 0.001 0.000 0.843 125 Q CB -0.341 28.400 28.738 0.006 0.000 0.908 125 Q HN 0.402 nan 8.270 nan 0.000 0.420 126 V N 0.480 120.392 119.914 -0.002 0.000 2.287 126 V HA -0.297 3.867 4.120 0.073 0.000 0.248 126 V C 2.201 178.284 176.094 -0.018 0.000 1.053 126 V CA 2.264 64.559 62.300 -0.008 0.000 1.027 126 V CB -0.884 30.934 31.823 -0.009 0.000 0.646 126 V HN 0.468 nan 8.190 nan 0.000 0.447 127 T N -0.497 114.045 114.554 -0.020 0.000 2.788 127 T HA -0.160 4.234 4.350 0.073 0.000 0.268 127 T C 2.127 176.807 174.700 -0.032 0.000 1.044 127 T CA 1.718 63.801 62.100 -0.028 0.000 1.139 127 T CB -0.217 68.636 68.868 -0.025 0.000 0.867 127 T HN 0.495 nan 8.240 nan 0.000 0.454 128 S N 0.894 116.579 115.700 -0.025 0.000 2.368 128 S HA -0.099 4.415 4.470 0.073 0.000 0.224 128 S C 2.053 176.636 174.600 -0.029 0.000 1.029 128 S CA 1.020 59.203 58.200 -0.028 0.000 0.988 128 S CB -0.240 62.950 63.200 -0.015 0.000 0.838 128 S HN 0.615 nan 8.310 nan 0.000 0.462 129 E N 1.190 121.382 120.200 -0.014 0.000 2.153 129 E HA -0.163 4.231 4.350 0.073 0.000 0.194 129 E C 2.032 178.618 176.600 -0.023 0.000 0.988 129 E CA 0.935 57.333 56.400 -0.004 0.000 0.811 129 E CB -0.013 29.690 29.700 0.006 0.000 0.746 129 E HN 0.375 nan 8.360 nan 0.000 0.466 130 K N -0.042 120.337 120.400 -0.036 0.000 2.097 130 K HA -0.090 4.274 4.320 0.073 0.000 0.205 130 K C 1.941 178.499 176.600 -0.071 0.000 1.050 130 K CA 1.000 57.258 56.287 -0.048 0.000 0.938 130 K CB 0.165 32.634 32.500 -0.051 0.000 0.718 130 K HN 0.033 nan 8.250 nan 0.000 0.442 131 V N 0.582 120.447 119.914 -0.083 0.000 2.427 131 V HA -0.144 4.020 4.120 0.073 0.000 0.248 131 V C 2.333 178.302 176.094 -0.209 0.000 1.051 131 V CA 2.077 64.303 62.300 -0.123 0.000 1.048 131 V CB -0.576 31.181 31.823 -0.110 0.000 0.666 131 V HN 0.593 nan 8.190 nan 0.000 0.456 132 G N -0.164 108.522 108.800 -0.190 0.000 2.418 132 G HA2 -0.280 3.724 3.960 0.073 0.000 0.217 132 G HA3 -0.280 3.724 3.960 0.073 0.000 0.217 132 G C 1.379 176.140 174.900 -0.232 0.000 1.158 132 G CA 1.114 46.031 45.100 -0.305 0.000 0.771 132 G HN 0.606 nan 8.290 nan 0.000 0.545 133 N N 0.079 118.736 118.700 -0.071 0.000 2.069 133 N HA -0.045 4.739 4.740 0.073 0.000 0.191 133 N C 2.132 177.612 175.510 -0.050 0.000 1.031 133 N CA 0.684 53.725 53.050 -0.015 0.000 0.852 133 N CB -0.209 38.272 38.487 -0.011 0.000 1.018 133 N HN 0.203 nan 8.380 nan 0.000 0.423 134 L N 0.150 121.316 121.223 -0.095 0.000 2.353 134 L HA -0.080 4.304 4.340 0.073 0.000 0.220 134 L C 1.907 178.706 176.870 -0.118 0.000 1.133 134 L CA 0.395 55.182 54.840 -0.089 0.000 0.798 134 L CB -0.142 41.863 42.059 -0.090 0.000 0.922 134 L HN 0.265 nan 8.230 nan 0.000 0.445 135 A N -2.286 120.393 122.820 -0.235 0.000 2.324 135 A HA 0.150 4.514 4.320 0.073 0.000 0.220 135 A C 1.336 178.844 177.584 -0.127 0.000 1.209 135 A CA 0.039 51.900 52.037 -0.293 0.000 0.918 135 A CB 0.141 18.806 19.000 -0.558 0.000 0.959 135 A HN 0.283 nan 8.150 nan 0.000 0.507 136 F N -0.543 119.402 119.950 -0.007 0.000 2.740 136 F HA 0.447 5.018 4.527 0.074 0.000 0.304 136 F C 0.423 176.219 175.800 -0.007 0.000 1.098 136 F CA -0.645 57.351 58.000 -0.007 0.000 1.258 136 F CB 0.016 39.013 39.000 -0.006 0.000 1.061 136 F HN -0.075 nan 8.300 nan 0.000 0.598 137 L N 1.150 122.474 121.223 0.168 0.000 2.334 137 L HA 0.385 4.769 4.340 0.073 0.000 0.272 137 L C -0.026 176.876 176.870 0.053 0.000 1.020 137 L CA -1.170 53.726 54.840 0.093 0.000 0.812 137 L CB 1.133 43.235 42.059 0.071 0.000 1.264 137 L HN 0.017 nan 8.230 nan 0.000 0.439 138 D N 0.771 121.193 120.400 0.038 0.000 2.411 138 D HA 0.099 4.783 4.640 0.073 0.000 0.251 138 D C 1.016 177.324 176.300 0.013 0.000 1.201 138 D CA -0.568 53.445 54.000 0.022 0.000 0.996 138 D CB 1.520 42.331 40.800 0.018 0.000 1.101 138 D HN 0.178 nan 8.370 nan 0.000 0.504 139 V N 0.678 120.595 119.914 0.005 0.000 2.282 139 V HA -0.292 3.872 4.120 0.073 0.000 0.249 139 V C 2.612 178.706 176.094 -0.001 0.000 1.057 139 V CA 2.638 64.938 62.300 -0.001 0.000 1.032 139 V CB -1.137 30.683 31.823 -0.004 0.000 0.645 139 V HN 0.699 nan 8.190 nan 0.000 0.447 140 T N 0.334 114.888 114.554 0.000 0.000 2.737 140 T HA -0.169 4.225 4.350 0.073 0.000 0.269 140 T C 1.872 176.573 174.700 0.001 0.000 1.040 140 T CA 1.595 63.695 62.100 -0.001 0.000 1.142 140 T CB -0.665 68.203 68.868 -0.000 0.000 0.861 140 T HN 0.647 nan 8.240 nan 0.000 0.456 141 G N 1.544 110.349 108.800 0.008 0.000 2.394 141 G HA2 -0.161 3.843 3.960 0.073 0.000 0.214 141 G HA3 -0.161 3.843 3.960 0.073 0.000 0.214 141 G C 1.729 176.634 174.900 0.009 0.000 1.176 141 G CA 0.100 45.208 45.100 0.013 0.000 0.786 141 G HN 0.405 nan 8.290 nan 0.000 0.533 142 R N 0.040 120.544 120.500 0.006 0.000 2.096 142 R HA 0.036 4.420 4.340 0.073 0.000 0.235 142 R C 2.531 178.826 176.300 -0.008 0.000 1.127 142 R CA 1.003 57.102 56.100 -0.002 0.000 0.968 142 R CB -0.513 29.782 30.300 -0.008 0.000 0.861 142 R HN 0.382 nan 8.270 nan 0.000 0.440 143 I N 0.933 121.498 120.570 -0.009 0.000 2.202 143 I HA -0.247 3.967 4.170 0.073 0.000 0.242 143 I C 2.723 178.832 176.117 -0.013 0.000 1.091 143 I CA 1.196 62.489 61.300 -0.013 0.000 1.368 143 I CB -0.509 37.483 38.000 -0.014 0.000 1.058 143 I HN 0.157 nan 8.210 nan 0.000 0.410 144 A N 0.153 122.967 122.820 -0.010 0.000 1.865 144 A HA -0.317 4.047 4.320 0.073 0.000 0.217 144 A C 2.232 179.812 177.584 -0.006 0.000 1.191 144 A CA 2.012 54.043 52.037 -0.010 0.000 0.623 144 A CB -0.736 18.262 19.000 -0.004 0.000 0.826 144 A HN 0.366 nan 8.150 nan 0.000 0.444 145 Q N -0.589 119.210 119.800 -0.001 0.000 2.096 145 Q HA -0.118 4.266 4.340 0.073 0.000 0.204 145 Q C 2.138 178.137 176.000 -0.002 0.000 0.982 145 Q CA 2.438 58.243 55.803 0.002 0.000 0.850 145 Q CB -0.858 27.884 28.738 0.006 0.000 0.901 145 Q HN 0.651 nan 8.270 nan 0.000 0.422 146 T N 0.493 115.042 114.554 -0.008 0.000 2.821 146 T HA -0.058 4.336 4.350 0.073 0.000 0.267 146 T C 1.705 176.404 174.700 -0.001 0.000 1.046 146 T CA 0.958 63.051 62.100 -0.011 0.000 1.139 146 T CB -0.173 68.684 68.868 -0.019 0.000 0.871 146 T HN 0.199 nan 8.240 nan 0.000 0.454 147 L N 0.225 121.444 121.223 -0.007 0.000 2.017 147 L HA -0.105 4.279 4.340 0.073 0.000 0.208 147 L C 2.332 179.200 176.870 -0.003 0.000 1.073 147 L CA 0.927 55.761 54.840 -0.011 0.000 0.745 147 L CB -0.582 41.459 42.059 -0.030 0.000 0.894 147 L HN 0.229 nan 8.230 nan 0.000 0.432 148 L N -0.253 120.970 121.223 -0.000 0.000 2.017 148 L HA -0.220 4.164 4.340 0.073 0.000 0.208 148 L C 2.124 179.004 176.870 0.016 0.000 1.073 148 L CA 1.889 56.734 54.840 0.009 0.000 0.745 148 L CB -1.182 40.883 42.059 0.011 0.000 0.894 148 L HN 0.273 nan 8.230 nan 0.000 0.432 149 N N -0.604 118.105 118.700 0.015 0.000 2.069 149 N HA -0.195 4.589 4.740 0.073 0.000 0.191 149 N C 1.883 177.415 175.510 0.038 0.000 1.031 149 N CA 0.941 54.004 53.050 0.021 0.000 0.852 149 N CB -0.236 38.256 38.487 0.009 0.000 1.018 149 N HN 0.253 nan 8.380 nan 0.000 0.423 150 L N 0.595 121.844 121.223 0.043 0.000 2.131 150 L HA -0.111 4.273 4.340 0.073 0.000 0.210 150 L C 2.343 179.241 176.870 0.046 0.000 1.092 150 L CA 0.529 55.410 54.840 0.069 0.000 0.759 150 L CB -0.441 41.659 42.059 0.068 0.000 0.903 150 L HN 0.242 nan 8.230 nan 0.000 0.435 151 A N -0.669 122.170 122.820 0.031 0.000 2.172 151 A HA -0.110 4.254 4.320 0.073 0.000 0.216 151 A C 2.057 179.659 177.584 0.031 0.000 1.154 151 A CA 1.066 53.119 52.037 0.026 0.000 0.701 151 A CB -0.147 18.866 19.000 0.022 0.000 0.789 151 A HN 0.206 nan 8.150 nan 0.000 0.465 152 K N 0.038 120.458 120.400 0.034 0.000 2.367 152 K HA 0.119 4.483 4.320 0.073 0.000 0.194 152 K C 0.276 176.897 176.600 0.035 0.000 1.027 152 K CA 0.030 56.337 56.287 0.033 0.000 1.075 152 K CB 0.106 32.625 32.500 0.031 0.000 0.845 152 K HN 0.480 nan 8.250 nan 0.000 0.529 153 Q N 1.274 121.100 119.800 0.042 0.000 2.454 153 Q HA 0.023 4.407 4.340 0.073 0.000 0.247 153 Q C -1.480 174.531 176.000 0.018 0.000 1.028 153 Q CA -0.885 54.942 55.803 0.039 0.000 0.910 153 Q CB 0.269 29.037 28.738 0.050 0.000 1.276 153 Q HN 0.008 nan 8.270 nan 0.000 0.489 154 P HA -0.092 nan 4.420 nan 0.000 0.236 154 P C -0.137 177.158 177.300 -0.008 0.000 1.177 154 P CA 0.978 64.078 63.100 0.000 0.000 0.773 154 P CB 0.221 31.918 31.700 -0.004 0.000 0.878 155 D N -0.911 119.476 120.400 -0.021 0.000 2.342 155 D HA 0.260 4.944 4.640 0.073 0.000 0.221 155 D C 0.454 176.743 176.300 -0.019 0.000 1.101 155 D CA -0.469 53.513 54.000 -0.030 0.000 0.837 155 D CB -0.135 40.627 40.800 -0.062 0.000 0.938 155 D HN 0.015 nan 8.370 nan 0.000 0.508 156 A N 0.648 123.466 122.820 -0.004 0.000 2.289 156 A HA 0.561 4.925 4.320 0.073 0.000 0.298 156 A C 0.094 177.689 177.584 0.017 0.000 1.208 156 A CA -0.616 51.425 52.037 0.007 0.000 0.845 156 A CB 0.353 19.362 19.000 0.016 0.000 1.125 156 A HN 0.213 nan 8.150 nan 0.000 0.517 157 M N 0.874 120.488 119.600 0.023 0.000 2.159 157 M HA 0.313 4.837 4.480 0.073 0.000 0.293 157 M C 0.968 177.306 176.300 0.063 0.000 1.186 157 M CA 0.089 55.412 55.300 0.039 0.000 1.073 157 M CB 0.872 33.497 32.600 0.042 0.000 1.419 157 M HN 0.714 nan 8.290 nan 0.000 0.490 158 T N -1.173 113.425 114.554 0.073 0.000 2.918 158 T HA 0.382 4.776 4.350 0.073 0.000 0.283 158 T C -1.539 173.261 174.700 0.166 0.000 1.001 158 T CA -0.242 61.916 62.100 0.097 0.000 1.041 158 T CB 0.415 69.320 68.868 0.063 0.000 1.028 158 T HN 0.633 nan 8.240 nan 0.000 0.511 159 H N 2.302 121.400 119.070 0.047 0.000 2.974 159 H HA 0.422 5.022 4.556 0.073 0.000 0.366 159 H C -1.954 173.405 175.328 0.053 0.000 1.155 159 H CA -1.496 54.587 56.048 0.059 0.000 1.186 159 H CB 2.220 32.035 29.762 0.088 0.000 1.799 159 H HN 0.327 nan 8.280 nan 0.000 0.541 160 P HA -0.081 nan 4.420 nan 0.000 0.222 160 P C 0.039 177.316 177.300 -0.037 0.000 1.147 160 P CA 1.137 64.151 63.100 -0.142 0.000 0.790 160 P CB 0.576 32.151 31.700 -0.208 0.000 0.780 161 D N -1.309 119.142 120.400 0.085 0.000 2.349 161 D HA 0.242 4.926 4.640 0.073 0.000 0.214 161 D C 1.399 177.859 176.300 0.268 0.000 1.063 161 D CA 0.878 54.993 54.000 0.191 0.000 0.847 161 D CB 0.566 41.529 40.800 0.272 0.000 0.933 161 D HN 0.227 nan 8.370 nan 0.000 0.513 162 G N -0.400 108.569 108.800 0.281 0.000 2.198 162 G HA2 0.141 4.145 3.960 0.073 0.000 0.057 162 G HA3 0.141 4.145 3.960 0.073 0.000 0.057 162 G C -1.232 173.781 174.900 0.189 0.000 0.803 162 G CA -0.445 44.783 45.100 0.213 0.000 1.140 162 G HN 0.039 nan 8.290 nan 0.000 0.405 163 M N 0.834 120.523 119.600 0.150 0.000 2.501 163 M HA 0.714 5.238 4.480 0.073 0.000 0.293 163 M C -1.156 175.168 176.300 0.039 0.000 1.192 163 M CA -0.521 54.839 55.300 0.099 0.000 0.886 163 M CB 2.357 34.994 32.600 0.062 0.000 1.710 163 M HN 0.618 nan 8.290 nan 0.000 0.457 164 Q N 4.281 124.103 119.800 0.036 0.000 2.353 164 Q HA 0.808 5.192 4.340 0.073 0.000 0.268 164 Q C -1.711 174.287 176.000 -0.004 0.000 1.045 164 Q CA -0.745 55.048 55.803 -0.017 0.000 0.811 164 Q CB 1.863 30.598 28.738 -0.006 0.000 1.305 164 Q HN 0.865 nan 8.270 nan 0.000 0.447 165 I N -0.519 120.040 120.570 -0.019 0.000 2.892 165 I HA 0.647 4.861 4.170 0.073 0.000 0.306 165 I C -1.469 174.639 176.117 -0.015 0.000 1.078 165 I CA -1.050 60.243 61.300 -0.011 0.000 1.032 165 I CB 2.376 40.373 38.000 -0.004 0.000 1.229 165 I HN 0.477 nan 8.210 nan 0.000 0.435 166 K N 5.704 126.093 120.400 -0.017 0.000 2.507 166 K HA 0.712 5.076 4.320 0.073 0.000 0.253 166 K C -1.780 174.809 176.600 -0.018 0.000 0.969 166 K CA -0.534 55.740 56.287 -0.021 0.000 0.908 166 K CB 1.620 34.103 32.500 -0.029 0.000 1.127 166 K HN 0.830 nan 8.250 nan 0.000 0.437 167 I N 1.904 122.470 120.570 -0.007 0.000 3.066 167 I HA 0.310 4.524 4.170 0.073 0.000 0.307 167 I C -0.986 175.134 176.117 0.005 0.000 1.366 167 I CA -0.500 60.803 61.300 0.005 0.000 0.972 167 I CB 2.496 40.512 38.000 0.028 0.000 1.307 167 I HN 0.729 nan 8.210 nan 0.000 0.470 168 T N 1.335 115.894 114.554 0.009 0.000 2.943 168 T HA 0.483 4.877 4.350 0.073 0.000 0.284 168 T C 0.881 175.584 174.700 0.006 0.000 1.015 168 T CA -0.481 61.622 62.100 0.005 0.000 1.042 168 T CB 1.771 70.639 68.868 0.001 0.000 1.055 168 T HN 0.718 nan 8.240 nan 0.000 0.500 169 R N 0.159 120.660 120.500 0.001 0.000 2.152 169 R HA -0.089 4.295 4.340 0.073 0.000 0.232 169 R C 2.474 178.773 176.300 -0.002 0.000 1.117 169 R CA 1.327 57.425 56.100 -0.002 0.000 0.981 169 R CB -0.307 29.991 30.300 -0.004 0.000 0.870 169 R HN 0.653 nan 8.270 nan 0.000 0.451 170 Q N 0.824 120.623 119.800 -0.002 0.000 2.016 170 Q HA -0.156 4.228 4.340 0.073 0.000 0.200 170 Q C 1.775 177.775 176.000 0.000 0.000 0.978 170 Q CA 1.571 57.371 55.803 -0.004 0.000 0.833 170 Q CB 0.037 28.771 28.738 -0.006 0.000 0.895 170 Q HN 0.186 nan 8.270 nan 0.000 0.427 171 E N 0.044 120.250 120.200 0.011 0.000 2.038 171 E HA -0.181 4.213 4.350 0.073 0.000 0.195 171 E C 2.118 178.729 176.600 0.019 0.000 1.000 171 E CA 1.419 57.836 56.400 0.029 0.000 0.803 171 E CB -0.335 29.401 29.700 0.059 0.000 0.750 171 E HN 0.465 nan 8.360 nan 0.000 0.448 172 I N 0.769 121.349 120.570 0.016 0.000 2.185 172 I HA -0.264 3.950 4.170 0.073 0.000 0.246 172 I C 2.512 178.622 176.117 -0.012 0.000 1.088 172 I CA 1.405 62.706 61.300 0.002 0.000 1.347 172 I CB -0.659 37.342 38.000 0.000 0.000 1.041 172 I HN 0.148 nan 8.210 nan 0.000 0.415 173 G N 0.001 108.795 108.800 -0.010 0.000 2.422 173 G HA2 -0.245 3.759 3.960 0.073 0.000 0.218 173 G HA3 -0.245 3.759 3.960 0.073 0.000 0.218 173 G C 1.539 176.426 174.900 -0.022 0.000 1.146 173 G CA 0.402 45.493 45.100 -0.016 0.000 0.769 173 G HN 0.458 nan 8.290 nan 0.000 0.547 174 Q N -0.530 119.257 119.800 -0.022 0.000 2.369 174 Q HA 0.175 4.559 4.340 0.073 0.000 0.206 174 Q C 2.302 178.273 176.000 -0.048 0.000 0.963 174 Q CA 0.356 56.141 55.803 -0.030 0.000 0.894 174 Q CB 0.063 28.787 28.738 -0.024 0.000 0.965 174 Q HN 0.557 nan 8.270 nan 0.000 0.475 175 I N -0.407 120.130 120.570 -0.055 0.000 2.628 175 I HA -0.118 4.096 4.170 0.073 0.000 0.255 175 I C 2.077 178.154 176.117 -0.066 0.000 1.119 175 I CA 0.522 61.770 61.300 -0.087 0.000 1.448 175 I CB 0.131 38.068 38.000 -0.105 0.000 1.133 175 I HN 0.066 nan 8.210 nan 0.000 0.438 176 V N -1.380 118.506 119.914 -0.046 0.000 3.354 176 V HA 0.424 4.588 4.120 0.073 0.000 0.258 176 V C 1.234 177.308 176.094 -0.032 0.000 1.159 176 V CA 0.500 62.778 62.300 -0.037 0.000 1.125 176 V CB -0.532 31.276 31.823 -0.026 0.000 0.774 176 V HN 0.519 nan 8.190 nan 0.000 0.464 177 G N 0.615 109.397 108.800 -0.031 0.000 2.370 177 G HA2 -0.179 3.825 3.960 0.073 0.000 0.268 177 G HA3 -0.179 3.825 3.960 0.073 0.000 0.268 177 G C -0.037 174.851 174.900 -0.021 0.000 1.122 177 G CA 0.423 45.507 45.100 -0.027 0.000 0.963 177 G HN 1.771 nan 8.290 nan 0.000 0.500 178 C N -2.129 117.159 119.300 -0.019 0.000 3.321 178 C HA 0.951 5.455 4.460 0.073 0.000 0.363 178 C C 0.846 175.828 174.990 -0.014 0.000 1.705 178 C CA -0.118 58.891 59.018 -0.015 0.000 1.298 178 C CB 1.416 29.148 27.740 -0.013 0.000 2.086 178 C HN 0.830 nan 8.230 nan 0.000 0.438 179 S N -0.034 115.659 115.700 -0.012 0.000 2.672 179 S HA 0.420 4.934 4.470 0.073 0.000 0.276 179 S C 1.282 175.875 174.600 -0.011 0.000 1.207 179 S CA -0.303 57.890 58.200 -0.011 0.000 1.002 179 S CB 1.227 64.421 63.200 -0.010 0.000 0.998 179 S HN 0.913 nan 8.310 nan 0.000 0.542 180 R N 1.145 121.638 120.500 -0.010 0.000 2.115 180 R HA -0.053 4.331 4.340 0.073 0.000 0.230 180 R C 1.119 177.414 176.300 -0.008 0.000 1.111 180 R CA 1.573 57.667 56.100 -0.009 0.000 0.976 180 R CB -0.424 29.870 30.300 -0.009 0.000 0.870 180 R HN 0.488 nan 8.270 nan 0.000 0.445 181 E N 0.881 121.076 120.200 -0.008 0.000 2.058 181 E HA -0.126 4.268 4.350 0.073 0.000 0.194 181 E C 2.014 178.609 176.600 -0.007 0.000 0.997 181 E CA 2.216 58.612 56.400 -0.007 0.000 0.801 181 E CB -0.418 29.278 29.700 -0.007 0.000 0.746 181 E HN 0.361 nan 8.360 nan 0.000 0.450 182 T N 0.515 115.064 114.554 -0.008 0.000 2.708 182 T HA -0.149 4.245 4.350 0.073 0.000 0.266 182 T C 2.054 176.748 174.700 -0.009 0.000 1.037 182 T CA 1.447 63.543 62.100 -0.008 0.000 1.146 182 T CB -0.440 68.424 68.868 -0.008 0.000 0.865 182 T HN -0.035 nan 8.240 nan 0.000 0.435 183 V N 1.637 121.545 119.914 -0.010 0.000 2.282 183 V HA -0.182 3.982 4.120 0.073 0.000 0.249 183 V C 2.892 178.979 176.094 -0.012 0.000 1.057 183 V CA 2.083 64.376 62.300 -0.011 0.000 1.032 183 V CB -1.559 30.258 31.823 -0.010 0.000 0.645 183 V HN 0.613 nan 8.190 nan 0.000 0.447 184 G N -0.039 108.755 108.800 -0.010 0.000 2.446 184 G HA2 -0.270 3.734 3.960 0.073 0.000 0.217 184 G HA3 -0.270 3.734 3.960 0.073 0.000 0.217 184 G C 1.706 176.599 174.900 -0.011 0.000 1.168 184 G CA 1.038 46.133 45.100 -0.010 0.000 0.771 184 G HN 0.487 nan 8.290 nan 0.000 0.551 185 R N -0.020 120.474 120.500 -0.009 0.000 2.080 185 R HA 0.014 4.398 4.340 0.073 0.000 0.236 185 R C 2.613 178.906 176.300 -0.012 0.000 1.137 185 R CA 1.385 57.480 56.100 -0.009 0.000 0.943 185 R CB -0.543 29.753 30.300 -0.007 0.000 0.846 185 R HN 0.367 nan 8.270 nan 0.000 0.431 186 I N 0.638 121.201 120.570 -0.012 0.000 2.361 186 I HA -0.254 3.960 4.170 0.073 0.000 0.251 186 I C 2.075 178.179 176.117 -0.021 0.000 1.133 186 I CA 0.773 62.064 61.300 -0.014 0.000 1.413 186 I CB -0.121 37.871 38.000 -0.013 0.000 1.073 186 I HN 0.098 nan 8.210 nan 0.000 0.424 187 L N 0.832 122.041 121.223 -0.024 0.000 2.093 187 L HA -0.192 4.192 4.340 0.073 0.000 0.208 187 L C 2.387 179.234 176.870 -0.038 0.000 1.085 187 L CA 1.760 56.580 54.840 -0.034 0.000 0.755 187 L CB -0.698 41.343 42.059 -0.029 0.000 0.904 187 L HN 0.116 nan 8.230 nan 0.000 0.435 188 K N -0.571 119.813 120.400 -0.027 0.000 2.025 188 K HA -0.126 4.238 4.320 0.073 0.000 0.207 188 K C 2.000 178.586 176.600 -0.023 0.000 1.049 188 K CA 1.692 57.965 56.287 -0.025 0.000 0.933 188 K CB -0.257 32.234 32.500 -0.016 0.000 0.714 188 K HN 0.181 nan 8.250 nan 0.000 0.438 189 M N 0.354 119.943 119.600 -0.018 0.000 2.065 189 M HA -0.164 4.360 4.480 0.073 0.000 0.259 189 M C 2.080 178.371 176.300 -0.016 0.000 1.069 189 M CA 1.781 57.072 55.300 -0.014 0.000 1.110 189 M CB -0.511 32.082 32.600 -0.010 0.000 1.328 189 M HN 0.103 nan 8.290 nan 0.000 0.405 190 L N -0.429 120.778 121.223 -0.026 0.000 2.261 190 L HA -0.207 4.177 4.340 0.073 0.000 0.216 190 L C 2.328 179.174 176.870 -0.039 0.000 1.114 190 L CA 1.077 55.898 54.840 -0.033 0.000 0.777 190 L CB -0.717 41.313 42.059 -0.049 0.000 0.910 190 L HN 0.397 nan 8.230 nan 0.000 0.440 191 E N 0.114 120.287 120.200 -0.044 0.000 2.046 191 E HA -0.177 4.217 4.350 0.073 0.000 0.190 191 E C 1.302 177.900 176.600 -0.003 0.000 0.982 191 E CA 0.958 57.333 56.400 -0.042 0.000 0.800 191 E CB 0.062 29.729 29.700 -0.055 0.000 0.756 191 E HN 0.449 nan 8.360 nan 0.000 0.449 192 D N 0.555 120.952 120.400 -0.004 0.000 2.411 192 D HA -0.122 4.562 4.640 0.073 0.000 0.226 192 D C 0.778 177.088 176.300 0.017 0.000 0.988 192 D CA 0.885 54.889 54.000 0.006 0.000 0.938 192 D CB -0.033 40.768 40.800 0.001 0.000 0.883 192 D HN 0.306 nan 8.370 nan 0.000 0.525 193 Q N -0.810 119.004 119.800 0.023 0.000 2.149 193 Q HA 0.148 4.532 4.340 0.073 0.000 0.221 193 Q C -0.265 175.778 176.000 0.072 0.000 0.807 193 Q CA -0.344 55.480 55.803 0.035 0.000 1.000 193 Q CB 0.459 29.211 28.738 0.023 0.000 1.157 193 Q HN -0.037 nan 8.270 nan 0.000 0.487 194 N N 0.556 119.317 118.700 0.102 0.000 2.727 194 N HA -0.195 4.589 4.740 0.073 0.000 0.249 194 N C 0.075 175.801 175.510 0.360 0.000 1.048 194 N CA 0.450 53.647 53.050 0.245 0.000 0.714 194 N CB -0.908 37.684 38.487 0.174 0.000 0.959 194 N HN 0.343 nan 8.380 nan 0.000 0.544 195 L N -1.230 120.068 121.223 0.125 0.000 2.354 195 L HA 0.298 4.682 4.340 0.073 0.000 0.212 195 L C 1.153 177.851 176.870 -0.287 0.000 1.091 195 L CA 0.549 55.423 54.840 0.056 0.000 0.828 195 L CB -0.028 42.032 42.059 0.002 0.000 0.973 195 L HN 0.372 nan 8.230 nan 0.000 0.461 196 I N -5.935 114.344 120.570 -0.484 0.000 3.279 196 I HA 0.556 4.770 4.170 0.073 0.000 0.315 196 I C -0.659 175.048 176.117 -0.682 0.000 1.187 196 I CA -0.710 60.148 61.300 -0.737 0.000 0.953 196 I CB 2.283 40.077 38.000 -0.343 0.000 1.279 196 I HN -0.344 nan 8.210 nan 0.000 0.465 197 S N 1.724 117.086 115.700 -0.564 0.000 2.659 197 S HA 0.861 5.375 4.470 0.073 0.000 0.312 197 S C -0.794 173.614 174.600 -0.320 0.000 1.114 197 S CA -0.249 57.733 58.200 -0.364 0.000 1.063 197 S CB 1.029 64.075 63.200 -0.258 0.000 0.996 197 S HN 1.049 nan 8.310 nan 0.000 0.478 198 A N 4.371 127.017 122.820 -0.291 0.000 2.331 198 A HA 0.832 5.196 4.320 0.073 0.000 0.320 198 A C -0.698 176.838 177.584 -0.080 0.000 1.138 198 A CA -0.695 51.265 52.037 -0.128 0.000 0.790 198 A CB 0.480 19.437 19.000 -0.072 0.000 1.206 198 A HN 1.137 nan 8.150 nan 0.000 0.470 199 H N 1.065 120.117 119.070 -0.031 0.000 3.394 199 H HA 0.490 5.090 4.556 0.074 0.000 0.354 199 H C 0.353 175.671 175.328 -0.017 0.000 1.495 199 H CA -0.597 55.441 56.048 -0.017 0.000 1.652 199 H CB -0.115 29.643 29.762 -0.007 0.000 2.204 199 H HN 1.971 nan 8.280 nan 0.000 0.494 200 G N 2.501 111.353 108.800 0.087 0.000 2.562 200 G HA2 -0.342 3.662 3.960 0.073 0.000 0.250 200 G HA3 -0.342 3.662 3.960 0.073 0.000 0.250 200 G C 0.482 175.391 174.900 0.014 0.000 1.269 200 G CA 0.064 45.176 45.100 0.021 0.000 0.919 200 G HN 0.602 nan 8.290 nan 0.000 0.574 201 K N 0.495 120.888 120.400 -0.011 0.000 2.574 201 K HA 0.083 4.447 4.320 0.073 0.000 0.193 201 K C 0.776 177.368 176.600 -0.013 0.000 1.035 201 K CA 1.159 57.439 56.287 -0.012 0.000 0.982 201 K CB -0.172 32.315 32.500 -0.021 0.000 0.795 201 K HN 0.465 nan 8.250 nan 0.000 0.491 202 T N 1.535 116.076 114.554 -0.020 0.000 2.744 202 T HA 0.420 4.814 4.350 0.073 0.000 0.291 202 T C 0.008 174.762 174.700 0.090 0.000 0.957 202 T CA -0.299 61.790 62.100 -0.019 0.000 1.002 202 T CB 1.103 69.879 68.868 -0.153 0.000 0.919 202 T HN -0.018 nan 8.240 nan 0.000 0.468 203 I N 2.847 123.436 120.570 0.032 0.000 2.498 203 I HA 0.428 4.642 4.170 0.073 0.000 0.290 203 I C -0.696 175.376 176.117 -0.074 0.000 1.032 203 I CA -1.211 60.086 61.300 -0.005 0.000 1.073 203 I CB 2.269 40.248 38.000 -0.035 0.000 1.251 203 I HN 0.284 nan 8.210 nan 0.000 0.426 204 V N 6.767 126.584 119.914 -0.161 0.000 2.357 204 V HA 0.322 4.486 4.120 0.073 0.000 0.284 204 V C -0.056 175.824 176.094 -0.357 0.000 1.018 204 V CA -0.726 61.417 62.300 -0.262 0.000 0.841 204 V CB 1.721 33.326 31.823 -0.363 0.000 0.991 204 V HN 0.386 nan 8.190 nan 0.000 0.437 205 V N 5.848 125.638 119.914 -0.207 0.000 2.348 205 V HA 0.321 4.485 4.120 0.073 0.000 0.270 205 V C -0.409 175.672 176.094 -0.021 0.000 1.037 205 V CA -0.753 61.439 62.300 -0.180 0.000 0.872 205 V CB 0.476 32.255 31.823 -0.074 0.000 1.002 205 V HN 0.664 nan 8.190 nan 0.000 0.464 206 Y N 3.504 123.803 120.300 -0.002 0.000 2.544 206 Y HA 0.499 5.093 4.550 0.073 0.000 0.330 206 Y C 1.037 176.951 175.900 0.025 0.000 1.136 206 Y CA -0.155 57.959 58.100 0.022 0.000 1.417 206 Y CB 0.380 38.850 38.460 0.018 0.000 1.229 206 Y HN 0.695 nan 8.280 nan 0.000 0.532 207 G N 0.000 108.925 108.800 0.208 0.000 5.446 207 G HA2 0.000 4.004 3.960 0.073 0.000 0.244 207 G HA3 0.000 4.004 3.960 0.073 0.000 0.244 207 G CA 0.000 45.171 45.100 0.118 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925