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 1rmf_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LVRPGVSVKI ScKGSGYTFI DYAIHWVKES HAKSLEWIGV DATA SEQUENCE ISAYSGDTNY NQKFKGKATM TVDKSSNTAY LELARLTSED SAIYYcARGG DATA SEQUENCE WLLLSFDYWG QGTTLTVSSA KTTAPSVTPL APVCGDTTGS SVTLGVLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE CNVAHPASST KVDKKI 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.921 176.000 -0.132 0.000 1.003 1 Q CA 0.000 55.764 55.803 -0.064 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 2 V N 1.375 121.099 119.914 -0.317 0.000 2.775 2 V HA 0.126 nan 4.120 nan 0.000 0.299 2 V C -0.956 174.908 176.094 -0.383 0.000 1.062 2 V CA -0.122 61.922 62.300 -0.426 0.000 1.063 2 V CB 0.040 31.265 31.823 -0.997 0.000 0.994 2 V HN 0.173 8.124 8.190 -0.398 0.000 0.483 3 Q N 3.624 123.319 119.800 -0.175 0.000 2.426 3 Q HA 0.292 nan 4.340 nan 0.000 0.278 3 Q C -2.473 173.521 176.000 -0.010 0.000 1.007 3 Q CA -0.968 54.785 55.803 -0.082 0.000 0.850 3 Q CB 4.589 33.298 28.738 -0.049 0.000 1.427 3 Q HN 0.294 8.534 8.270 -0.049 0.000 0.391 4 L N 3.820 125.047 121.223 0.007 0.000 2.404 4 L HA 0.410 nan 4.340 nan 0.000 0.272 4 L C -1.864 175.013 176.870 0.011 0.000 0.980 4 L CA -0.793 54.053 54.840 0.009 0.000 0.836 4 L CB 2.288 44.345 42.059 -0.003 0.000 1.238 4 L HN 0.559 8.800 8.230 0.018 0.000 0.408 5 Q N 4.877 124.672 119.800 -0.007 0.000 2.466 5 Q HA 0.304 nan 4.340 nan 0.000 0.242 5 Q C -0.957 175.053 176.000 0.017 0.000 1.046 5 Q CA -1.934 53.874 55.803 0.009 0.000 0.841 5 Q CB 0.566 29.301 28.738 -0.005 0.000 1.193 5 Q HN 0.726 8.871 8.270 -0.032 0.106 0.508 6 Q N 5.818 125.648 119.800 0.051 0.000 2.382 6 Q HA 0.194 nan 4.340 nan 0.000 0.229 6 Q C -0.479 175.566 176.000 0.074 0.000 1.006 6 Q CA 0.154 56.007 55.803 0.084 0.000 0.916 6 Q CB 1.484 30.300 28.738 0.131 0.000 1.235 6 Q HN -0.208 8.240 8.270 0.061 -0.141 0.512 7 S N 1.401 117.152 115.700 0.085 0.000 2.736 7 S HA 0.263 nan 4.470 nan 0.000 0.285 7 S C -1.618 173.026 174.600 0.073 0.000 1.163 7 S CA -0.275 57.965 58.200 0.067 0.000 1.025 7 S CB 2.127 65.359 63.200 0.053 0.000 1.030 7 S HN 0.007 8.380 8.310 0.106 0.000 0.486 8 G N 3.495 112.334 108.800 0.065 0.000 3.243 8 G HA2 0.550 nan 3.960 nan 0.000 0.248 8 G HA3 0.550 nan 3.960 nan 0.000 0.248 8 G C -2.821 172.105 174.900 0.045 0.000 1.267 8 G CA -0.819 44.317 45.100 0.061 0.000 0.906 8 G HN -0.031 8.294 8.290 0.057 0.000 0.592 9 P HA 0.469 nan 4.420 nan 0.000 0.290 9 P C -2.022 175.305 177.300 0.046 0.000 1.283 9 P CA -0.692 62.435 63.100 0.045 0.000 0.869 9 P CB 2.223 33.942 31.700 0.033 0.000 1.100 10 E N 0.364 120.600 120.200 0.059 0.000 2.183 10 E HA 0.382 nan 4.350 nan 0.000 0.271 10 E C -1.686 174.957 176.600 0.072 0.000 0.919 10 E CA -0.711 55.725 56.400 0.059 0.000 0.781 10 E CB 2.942 32.675 29.700 0.056 0.000 1.140 10 E HN 0.189 8.591 8.360 0.071 0.000 0.402 11 L N 4.244 125.512 121.223 0.074 0.000 2.343 11 L HA 0.755 nan 4.340 nan 0.000 0.278 11 L C -1.358 175.574 176.870 0.104 0.000 0.996 11 L CA -0.695 54.208 54.840 0.106 0.000 0.831 11 L CB 1.746 43.870 42.059 0.109 0.000 1.232 11 L HN 0.043 8.311 8.230 0.063 0.000 0.413 12 V N 0.844 120.820 119.914 0.103 0.000 3.159 12 V HA 0.579 nan 4.120 nan 0.000 0.308 12 V C -2.635 173.501 176.094 0.070 0.000 1.190 12 V CA -2.621 59.724 62.300 0.075 0.000 1.037 12 V CB 4.499 36.352 31.823 0.049 0.000 1.060 12 V HN 0.900 9.161 8.190 0.119 0.000 0.437 13 R N -0.543 119.984 120.500 0.044 0.000 2.549 13 R HA 0.554 nan 4.340 nan 0.000 0.267 13 R C -1.792 174.517 176.300 0.015 0.000 1.045 13 R CA -2.756 53.358 56.100 0.024 0.000 1.115 13 R CB 1.443 31.750 30.300 0.011 0.000 1.121 13 R HN 0.424 8.716 8.270 0.038 0.000 0.543 14 P HA -0.372 nan 4.420 nan 0.000 0.266 14 P C -0.172 177.128 177.300 -0.001 0.000 1.180 14 P CA 1.576 64.676 63.100 0.001 0.000 0.765 14 P CB 0.015 31.710 31.700 -0.009 0.000 0.806 15 G N 1.043 109.842 108.800 -0.001 0.000 2.186 15 G HA2 -0.554 nan 3.960 nan 0.000 0.266 15 G HA3 -0.554 nan 3.960 nan 0.000 0.266 15 G C -0.346 174.550 174.900 -0.007 0.000 0.982 15 G CA 0.547 45.644 45.100 -0.005 0.000 0.670 15 G HN 0.381 8.578 8.290 0.001 0.094 0.533 16 V N -0.053 119.859 119.914 -0.004 0.000 3.513 16 V HA 0.221 nan 4.120 nan 0.000 0.297 16 V C -1.402 174.683 176.094 -0.015 0.000 1.058 16 V CA -1.137 61.158 62.300 -0.007 0.000 1.003 16 V CB 1.907 33.730 31.823 0.001 0.000 1.236 16 V HN -0.634 7.478 8.190 0.001 0.078 0.436 17 S N -0.890 114.796 115.700 -0.022 0.000 2.542 17 S HA 0.672 nan 4.470 nan 0.000 0.293 17 S C -2.066 172.509 174.600 -0.042 0.000 1.089 17 S CA -1.437 56.740 58.200 -0.038 0.000 0.961 17 S CB 2.277 65.452 63.200 -0.041 0.000 1.062 17 S HN -0.243 8.056 8.310 -0.018 0.000 0.483 18 V N 1.531 121.405 119.914 -0.065 0.000 2.808 18 V HA 0.406 nan 4.120 nan 0.000 0.308 18 V C -2.414 173.622 176.094 -0.096 0.000 1.099 18 V CA -1.595 60.668 62.300 -0.063 0.000 0.920 18 V CB 3.586 35.379 31.823 -0.051 0.000 1.014 18 V HN 1.040 9.072 8.190 -0.087 0.105 0.425 19 K N 7.401 127.762 120.400 -0.065 0.000 2.274 19 K HA 0.743 nan 4.320 nan 0.000 0.262 19 K C -0.961 175.627 176.600 -0.019 0.000 0.961 19 K CA -0.964 55.287 56.287 -0.061 0.000 0.833 19 K CB 1.430 33.915 32.500 -0.025 0.000 1.102 19 K HN 0.115 8.342 8.250 -0.038 0.000 0.436 20 I N 2.730 123.255 120.570 -0.076 0.000 2.465 20 I HA 0.473 nan 4.170 nan 0.000 0.291 20 I C -1.024 175.122 176.117 0.049 0.000 1.014 20 I CA -1.387 59.904 61.300 -0.015 0.000 1.093 20 I CB 2.362 40.325 38.000 -0.062 0.000 1.267 20 I HN 0.777 8.876 8.210 -0.184 0.000 0.431 21 S N 4.486 120.266 115.700 0.134 0.000 2.669 21 S HA 0.443 nan 4.470 nan 0.000 0.270 21 S C -1.544 173.187 174.600 0.220 0.000 1.225 21 S CA -0.645 57.620 58.200 0.108 0.000 0.991 21 S CB 1.217 64.414 63.200 -0.005 0.000 0.987 21 S HN 0.522 8.906 8.310 0.123 0.000 0.552 22 c N 1.443 120.101 118.600 0.096 0.000 2.620 22 c HA 0.214 nan 4.570 nan 0.000 0.356 22 c C -2.086 171.948 174.090 -0.093 0.000 1.082 22 c CA -0.762 55.562 56.329 -0.009 0.000 1.293 22 c CB 1.285 43.687 42.510 -0.179 0.000 1.836 22 c HN 0.227 8.437 8.230 -0.034 0.000 0.453 23 K N 8.311 128.651 120.400 -0.100 0.000 2.263 23 K HA 0.498 nan 4.320 nan 0.000 0.272 23 K C -0.712 175.784 176.600 -0.174 0.000 1.033 23 K CA -1.440 54.744 56.287 -0.172 0.000 0.884 23 K CB 1.306 33.728 32.500 -0.131 0.000 1.107 23 K HN 0.542 8.630 8.250 -0.059 0.127 0.460 24 G N 4.343 112.962 108.800 -0.302 0.000 2.367 24 G HA2 0.567 nan 3.960 nan 0.000 0.314 24 G HA3 0.567 nan 3.960 nan 0.000 0.314 24 G C -1.299 173.408 174.900 -0.322 0.000 1.130 24 G CA -0.894 44.105 45.100 -0.168 0.000 0.864 24 G HN 0.016 7.986 8.290 -0.534 0.000 0.486 25 S N 1.515 117.157 115.700 -0.095 0.000 2.556 25 S HA 0.227 nan 4.470 nan 0.000 0.271 25 S C -0.789 173.849 174.600 0.063 0.000 1.135 25 S CA -0.310 57.814 58.200 -0.127 0.000 0.858 25 S CB 3.517 66.661 63.200 -0.092 0.000 1.114 25 S HN 0.501 8.885 8.310 0.123 0.000 0.468 26 G N 1.384 110.203 108.800 0.033 0.000 2.176 26 G HA2 -0.321 nan 3.960 nan 0.000 0.232 26 G HA3 -0.321 nan 3.960 nan 0.000 0.232 26 G C -2.450 172.584 174.900 0.224 0.000 0.986 26 G CA 0.830 45.986 45.100 0.092 0.000 0.643 26 G HN 0.430 8.695 8.290 -0.043 0.000 0.522 27 Y N -5.861 114.449 120.300 0.016 0.000 2.689 27 Y HA 0.231 nan 4.550 nan 0.000 0.333 27 Y C -1.820 174.176 175.900 0.159 0.000 1.208 27 Y CA -3.360 54.800 58.100 0.101 0.000 1.055 27 Y CB -0.035 38.507 38.460 0.137 0.000 1.304 27 Y HN -0.746 7.490 8.280 0.006 0.047 0.455 28 T N 4.445 119.189 114.554 0.317 0.000 2.775 28 T HA 0.090 nan 4.350 nan 0.000 0.287 28 T C 0.557 175.418 174.700 0.268 0.000 0.909 28 T CA 0.333 62.548 62.100 0.192 0.000 1.081 28 T CB -0.927 68.042 68.868 0.169 0.000 0.891 28 T HN 0.148 8.633 8.240 0.408 0.000 0.544 29 F N 8.662 128.510 119.950 -0.170 0.000 2.045 29 F HA -0.435 nan 4.527 nan 0.000 0.297 29 F C 0.844 176.716 175.800 0.120 0.000 1.114 29 F CA 2.159 60.072 58.000 -0.145 0.000 1.207 29 F CB 0.086 38.975 39.000 -0.186 0.000 0.964 29 F HN -0.010 8.287 8.300 -0.005 0.000 0.486 30 I N -7.776 112.808 120.570 0.024 0.000 3.550 30 I HA -0.171 nan 4.170 nan 0.000 0.295 30 I C -0.310 175.820 176.117 0.022 0.000 1.291 30 I CA 0.978 62.224 61.300 -0.091 0.000 1.298 30 I CB -2.116 35.846 38.000 -0.063 0.000 1.026 30 I HN -0.311 7.969 8.210 0.117 0.000 0.491 31 D N 0.333 120.793 120.400 0.101 0.000 2.427 31 D HA 0.147 nan 4.640 nan 0.000 0.224 31 D C -1.317 174.946 176.300 -0.063 0.000 1.157 31 D CA 0.709 54.698 54.000 -0.018 0.000 0.828 31 D CB 0.887 41.623 40.800 -0.108 0.000 0.974 31 D HN -0.339 7.973 8.370 0.214 0.186 0.498 32 Y N -3.947 116.554 120.300 0.334 0.000 2.967 32 Y HA 0.175 nan 4.550 nan 0.000 0.311 32 Y C -2.348 173.712 175.900 0.267 0.000 1.555 32 Y CA -0.593 57.742 58.100 0.392 0.000 1.084 32 Y CB 3.460 42.126 38.460 0.343 0.000 1.508 32 Y HN -0.796 7.590 8.280 0.296 0.071 0.457 33 A N -2.619 120.472 122.820 0.453 0.000 2.572 33 A HA 0.712 nan 4.320 nan 0.000 0.295 33 A C -2.495 175.198 177.584 0.182 0.000 1.072 33 A CA -0.874 51.314 52.037 0.252 0.000 0.691 33 A CB 3.335 22.467 19.000 0.220 0.000 1.291 33 A HN 0.229 8.683 8.150 0.506 0.000 0.404 34 I N 0.178 120.774 120.570 0.043 0.000 2.321 34 I HA 0.564 nan 4.170 nan 0.000 0.291 34 I C -1.178 174.818 176.117 -0.203 0.000 0.998 34 I CA -2.500 58.728 61.300 -0.120 0.000 1.227 34 I CB -0.409 37.476 38.000 -0.192 0.000 1.368 34 I HN -0.163 8.058 8.210 0.019 0.000 0.466 35 H N 6.982 125.791 119.070 -0.435 0.000 2.567 35 H HA 0.601 nan 4.556 nan 0.000 0.345 35 H C -1.433 173.581 175.328 -0.524 0.000 1.169 35 H CA -1.187 54.712 56.048 -0.248 0.000 1.227 35 H CB 2.794 32.548 29.762 -0.013 0.000 1.607 35 H HN 0.742 8.856 8.280 -0.278 0.000 0.534 36 W N -2.596 118.677 121.300 -0.046 0.000 2.839 36 W HA 0.318 nan 4.660 nan 0.000 0.334 36 W C -1.737 174.774 176.519 -0.013 0.000 1.064 36 W CA -0.784 56.521 57.345 -0.068 0.000 1.236 36 W CB 2.660 32.047 29.460 -0.122 0.000 1.405 36 W HN -0.049 8.209 8.180 0.131 0.000 0.478 37 V N 2.669 122.795 119.914 0.353 0.000 2.604 37 V HA 0.578 nan 4.120 nan 0.000 0.305 37 V C -1.714 174.596 176.094 0.359 0.000 1.043 37 V CA -2.327 60.203 62.300 0.383 0.000 0.888 37 V CB 2.836 34.980 31.823 0.535 0.000 0.995 37 V HN 0.775 9.104 8.190 0.411 0.108 0.429 38 K N 5.078 125.605 120.400 0.211 0.000 2.234 38 K HA 0.346 nan 4.320 nan 0.000 0.277 38 K C -1.730 174.920 176.600 0.084 0.000 1.038 38 K CA -1.008 55.319 56.287 0.066 0.000 0.888 38 K CB 1.606 34.153 32.500 0.078 0.000 1.091 38 K HN 0.496 8.755 8.250 0.190 0.105 0.467 39 E N 8.100 128.281 120.200 -0.032 0.000 2.063 39 E HA 0.268 nan 4.350 nan 0.000 0.265 39 E C -0.717 175.859 176.600 -0.040 0.000 0.919 39 E CA -2.010 54.417 56.400 0.045 0.000 0.756 39 E CB 1.452 31.226 29.700 0.123 0.000 1.120 39 E HN 0.470 8.692 8.360 -0.231 0.000 0.414 40 S N 7.745 123.459 115.700 0.024 0.000 2.584 40 S HA 0.062 nan 4.470 nan 0.000 0.270 40 S C 0.822 175.445 174.600 0.040 0.000 1.346 40 S CA 0.613 58.839 58.200 0.044 0.000 1.018 40 S CB 0.820 64.072 63.200 0.087 0.000 0.899 40 S HN -0.112 8.237 8.310 0.065 0.000 0.542 41 H N 5.726 124.809 119.070 0.022 0.000 2.491 41 H HA -0.239 nan 4.556 nan 0.000 0.290 41 H C 0.098 175.446 175.328 0.033 0.000 1.050 41 H CA 2.702 58.767 56.048 0.028 0.000 1.309 41 H CB 0.017 29.797 29.762 0.031 0.000 1.392 41 H HN 0.677 9.057 8.280 0.167 0.000 0.554 42 A N -3.718 119.177 122.820 0.126 0.000 2.239 42 A HA -0.138 nan 4.320 nan 0.000 0.209 42 A C -0.434 177.173 177.584 0.038 0.000 1.171 42 A CA 0.198 52.287 52.037 0.086 0.000 0.768 42 A CB -0.516 18.536 19.000 0.088 0.000 0.790 42 A HN 0.003 8.209 8.150 0.141 0.028 0.478 43 K N -4.499 115.903 120.400 0.004 0.000 3.377 43 K HA -0.426 nan 4.320 nan 0.000 0.314 43 K C -0.119 176.499 176.600 0.030 0.000 1.246 43 K CA 1.530 57.812 56.287 -0.008 0.000 0.961 43 K CB -1.124 31.347 32.500 -0.048 0.000 1.233 43 K HN 0.283 8.368 8.250 -0.001 0.165 0.428 44 S N -0.634 115.099 115.700 0.053 0.000 2.603 44 S HA 0.060 nan 4.470 nan 0.000 0.268 44 S C -0.683 173.980 174.600 0.105 0.000 1.317 44 S CA 0.243 58.485 58.200 0.070 0.000 1.012 44 S CB 1.092 64.337 63.200 0.074 0.000 0.926 44 S HN -0.616 7.653 8.310 0.057 0.075 0.539 45 L N 2.206 123.506 121.223 0.129 0.000 2.399 45 L HA 0.275 nan 4.340 nan 0.000 0.266 45 L C -0.506 176.503 176.870 0.233 0.000 1.114 45 L CA 0.200 55.156 54.840 0.194 0.000 0.804 45 L CB 0.867 43.051 42.059 0.209 0.000 1.146 45 L HN 0.104 8.400 8.230 0.111 0.000 0.451 46 E N 0.467 120.836 120.200 0.283 0.000 2.274 46 E HA 0.242 nan 4.350 nan 0.000 0.269 46 E C -1.711 175.108 176.600 0.365 0.000 0.891 46 E CA -1.373 55.220 56.400 0.322 0.000 0.784 46 E CB 3.198 33.100 29.700 0.336 0.000 1.225 46 E HN -0.161 8.368 8.360 0.282 0.000 0.412 47 W N 6.631 128.069 121.300 0.230 0.000 2.253 47 W HA -0.033 nan 4.660 nan 0.000 0.322 47 W C -0.770 175.857 176.519 0.180 0.000 1.342 47 W CA 0.755 58.237 57.345 0.227 0.000 1.218 47 W CB 0.593 30.199 29.460 0.244 0.000 1.205 47 W HN 0.479 8.987 8.180 0.546 0.000 0.551 48 I N 1.241 121.481 120.570 -0.549 0.000 3.790 48 I HA 0.348 nan 4.170 nan 0.000 0.305 48 I C -1.408 174.201 176.117 -0.846 0.000 1.253 48 I CA -0.416 60.535 61.300 -0.581 0.000 1.355 48 I CB 2.601 40.075 38.000 -0.877 0.000 1.137 48 I HN 0.352 8.273 8.210 -0.483 0.000 0.435 49 G N -2.887 105.112 108.800 -1.335 0.000 2.313 49 G HA2 0.024 nan 3.960 nan 0.000 0.296 49 G HA3 0.024 nan 3.960 nan 0.000 0.296 49 G C -3.782 170.820 174.900 -0.498 0.000 1.356 49 G CA 0.285 44.731 45.100 -1.090 0.000 0.833 49 G HN -0.948 6.553 8.290 -1.315 0.000 0.552 50 V N -0.929 118.877 119.914 -0.179 0.000 2.925 50 V HA 0.943 nan 4.120 nan 0.000 0.311 50 V C -2.242 173.770 176.094 -0.136 0.000 1.104 50 V CA -2.398 59.767 62.300 -0.226 0.000 0.954 50 V CB 3.683 35.162 31.823 -0.573 0.000 1.022 50 V HN -0.222 7.887 8.190 -0.134 0.000 0.427 51 I N 5.971 126.485 120.570 -0.094 0.000 2.785 51 I HA 0.613 nan 4.170 nan 0.000 0.302 51 I C -2.076 174.016 176.117 -0.042 0.000 1.069 51 I CA -2.176 59.105 61.300 -0.031 0.000 1.045 51 I CB 3.689 41.725 38.000 0.061 0.000 1.236 51 I HN -0.051 8.093 8.210 -0.109 0.000 0.429 52 S N 4.450 120.141 115.700 -0.015 0.000 3.860 52 S HA -0.319 nan 4.470 nan 0.000 0.712 52 S C -0.690 173.965 174.600 0.092 0.000 1.287 52 S CA 0.514 58.725 58.200 0.018 0.000 1.330 52 S CB 0.537 63.730 63.200 -0.013 0.000 0.442 52 S HN 0.154 8.680 8.310 -0.014 -0.225 0.798 53 A N 2.321 125.250 122.820 0.180 0.000 5.668 53 A HA -0.424 nan 4.320 nan 0.000 0.317 53 A C -0.966 176.858 177.584 0.401 0.000 1.826 53 A CA 1.932 54.187 52.037 0.363 0.000 0.735 53 A CB -1.179 18.162 19.000 0.568 0.000 1.336 53 A HN 0.330 8.553 8.150 0.122 0.000 0.396 54 Y N -1.548 118.831 120.300 0.131 0.000 2.987 54 Y HA -0.195 nan 4.550 nan 0.000 0.339 54 Y C -1.310 174.619 175.900 0.048 0.000 1.272 54 Y CA -1.891 56.259 58.100 0.084 0.000 1.562 54 Y CB -0.167 38.314 38.460 0.035 0.000 1.253 54 Y HN 0.054 8.830 8.280 0.827 0.000 0.604 55 S N 2.311 118.058 115.700 0.079 0.000 2.565 55 S HA 0.187 nan 4.470 nan 0.000 0.269 55 S C -1.120 173.479 174.600 -0.001 0.000 1.153 55 S CA -0.304 57.875 58.200 -0.035 0.000 0.835 55 S CB 3.112 66.298 63.200 -0.024 0.000 1.122 55 S HN -0.120 8.270 8.310 0.134 0.000 0.462 56 G N 2.965 111.760 108.800 -0.010 0.000 3.948 56 G HA2 0.307 nan 3.960 nan 0.000 0.300 56 G HA3 0.307 nan 3.960 nan 0.000 0.300 56 G C -2.060 172.831 174.900 -0.015 0.000 1.318 56 G CA 0.214 45.322 45.100 0.013 0.000 0.768 56 G HN 0.153 8.415 8.290 -0.046 0.000 0.504 57 D N 2.086 122.438 120.400 -0.080 0.000 2.414 57 D HA 0.109 nan 4.640 nan 0.000 0.259 57 D C 1.004 177.261 176.300 -0.072 0.000 1.269 57 D CA 0.377 54.341 54.000 -0.059 0.000 1.028 57 D CB 0.877 41.648 40.800 -0.047 0.000 1.093 57 D HN -0.468 7.841 8.370 -0.101 0.000 0.545 58 T N -2.063 112.469 114.554 -0.037 0.000 13.925 58 T HA -0.413 nan 4.350 nan 0.000 0.419 58 T C -0.978 173.717 174.700 -0.008 0.000 1.441 58 T CA 2.064 64.149 62.100 -0.026 0.000 2.340 58 T CB -0.797 68.051 68.868 -0.033 0.000 2.771 58 T HN 0.473 8.700 8.240 -0.022 0.000 0.385 59 N N 3.331 122.056 118.700 0.041 0.000 2.484 59 N HA 0.230 nan 4.740 nan 0.000 0.269 59 N C -2.224 173.415 175.510 0.215 0.000 1.237 59 N CA 0.095 53.173 53.050 0.046 0.000 0.838 59 N CB 3.017 41.512 38.487 0.014 0.000 1.593 59 N HN -0.091 8.335 8.380 0.076 0.000 0.485 60 Y N 2.396 122.630 120.300 -0.110 0.000 2.681 60 Y HA 0.037 nan 4.550 nan 0.000 0.280 60 Y C -2.683 173.171 175.900 -0.077 0.000 1.079 60 Y CA 0.059 58.122 58.100 -0.062 0.000 1.292 60 Y CB 1.210 39.658 38.460 -0.021 0.000 1.126 60 Y HN -0.095 8.164 8.280 -0.034 0.000 0.553 61 N N 2.119 120.712 118.700 -0.178 0.000 2.397 61 N HA 0.267 nan 4.740 nan 0.000 0.291 61 N C 0.247 175.675 175.510 -0.136 0.000 1.065 61 N CA -1.017 51.973 53.050 -0.101 0.000 0.884 61 N CB 2.211 40.748 38.487 0.084 0.000 1.551 61 N HN -0.225 8.114 8.380 -0.069 0.000 0.487 62 Q N 3.774 123.456 119.800 -0.197 0.000 2.135 62 Q HA -0.560 nan 4.340 nan 0.000 0.218 62 Q C 1.707 177.604 176.000 -0.170 0.000 1.058 62 Q CA 3.987 59.686 55.803 -0.173 0.000 0.926 62 Q CB -0.458 28.224 28.738 -0.092 0.000 1.065 62 Q HN 0.660 8.810 8.270 -0.200 0.000 0.433 63 K N -1.676 118.599 120.400 -0.208 0.000 2.026 63 K HA -0.237 nan 4.320 nan 0.000 0.208 63 K C 2.640 178.919 176.600 -0.534 0.000 1.048 63 K CA 2.151 58.179 56.287 -0.432 0.000 0.929 63 K CB -0.057 31.999 32.500 -0.740 0.000 0.713 63 K HN -0.469 7.856 8.250 -0.133 -0.155 0.439 64 F N -3.203 116.708 119.950 -0.065 0.000 2.773 64 F HA -0.048 nan 4.527 nan 0.000 0.304 64 F C -1.093 174.672 175.800 -0.059 0.000 1.129 64 F CA -0.403 57.559 58.000 -0.065 0.000 1.378 64 F CB -0.179 38.769 39.000 -0.086 0.000 1.095 64 F HN -0.070 8.085 8.300 -0.071 0.102 0.565 65 K N -0.884 119.540 120.400 0.040 0.000 2.249 65 K HA 0.119 nan 4.320 nan 0.000 0.280 65 K C 1.731 178.360 176.600 0.047 0.000 1.033 65 K CA 0.503 56.839 56.287 0.082 0.000 0.946 65 K CB -0.097 32.486 32.500 0.139 0.000 1.005 65 K HN -0.986 7.242 8.250 -0.036 0.000 0.469 66 G N 6.024 114.854 108.800 0.050 0.000 2.363 66 G HA2 -0.419 nan 3.960 nan 0.000 0.238 66 G HA3 -0.419 nan 3.960 nan 0.000 0.238 66 G C -0.226 174.679 174.900 0.009 0.000 1.062 66 G CA 1.230 46.343 45.100 0.022 0.000 0.629 66 G HN 0.765 9.092 8.290 0.062 0.000 0.514 67 K N 2.802 123.216 120.400 0.023 0.000 1.973 67 K HA -0.153 nan 4.320 nan 0.000 0.210 67 K C -0.509 176.097 176.600 0.010 0.000 1.045 67 K CA 1.682 57.988 56.287 0.031 0.000 0.937 67 K CB 1.102 33.649 32.500 0.078 0.000 0.721 67 K HN -0.387 7.757 8.250 0.030 0.124 0.438 68 A N -4.307 118.526 122.820 0.022 0.000 2.294 68 A HA 0.494 nan 4.320 nan 0.000 0.330 68 A C -1.803 175.732 177.584 -0.081 0.000 1.133 68 A CA -1.309 50.676 52.037 -0.086 0.000 0.836 68 A CB 2.183 21.085 19.000 -0.163 0.000 1.190 68 A HN -0.364 7.836 8.150 0.082 0.000 0.492 69 T N 0.927 115.403 114.554 -0.129 0.000 2.921 69 T HA 0.474 nan 4.350 nan 0.000 0.297 69 T C -1.431 173.196 174.700 -0.121 0.000 1.013 69 T CA 0.032 62.078 62.100 -0.091 0.000 0.990 69 T CB 2.039 70.866 68.868 -0.068 0.000 1.023 69 T HN 0.093 8.227 8.240 -0.177 0.000 0.447 70 M N 5.678 125.235 119.600 -0.072 0.000 2.383 70 M HA 0.690 nan 4.480 nan 0.000 0.325 70 M C -1.064 175.268 176.300 0.054 0.000 1.092 70 M CA -0.796 54.488 55.300 -0.027 0.000 0.961 70 M CB 3.104 35.716 32.600 0.020 0.000 1.672 70 M HN 0.632 8.791 8.290 -0.044 0.105 0.438 71 T N 3.414 118.050 114.554 0.138 0.000 2.841 71 T HA 0.570 nan 4.350 nan 0.000 0.296 71 T C -2.047 172.833 174.700 0.300 0.000 1.166 71 T CA -0.887 61.322 62.100 0.181 0.000 1.007 71 T CB 3.180 72.133 68.868 0.141 0.000 1.253 71 T HN 0.617 8.962 8.240 0.175 0.000 0.511 72 V N -5.177 114.908 119.914 0.285 0.000 3.158 72 V HA 0.798 nan 4.120 nan 0.000 0.311 72 V C -1.818 174.484 176.094 0.346 0.000 1.181 72 V CA -3.012 59.462 62.300 0.290 0.000 1.054 72 V CB 3.349 35.266 31.823 0.157 0.000 1.085 72 V HN 0.107 8.435 8.190 0.230 0.000 0.446 73 D N -1.428 119.183 120.400 0.352 0.000 3.250 73 D HA 0.138 nan 4.640 nan 0.000 0.252 73 D C -0.829 175.664 176.300 0.321 0.000 1.342 73 D CA 0.265 54.457 54.000 0.320 0.000 0.807 73 D CB 0.750 41.800 40.800 0.416 0.000 1.449 73 D HN 0.037 8.645 8.370 0.397 0.000 0.610 74 K N 2.344 122.953 120.400 0.349 0.000 2.173 74 K HA -0.296 nan 4.320 nan 0.000 0.207 74 K C 1.534 178.273 176.600 0.231 0.000 1.046 74 K CA 2.886 59.418 56.287 0.408 0.000 0.929 74 K CB -0.164 32.467 32.500 0.217 0.000 0.720 74 K HN 0.310 8.715 8.250 0.259 0.000 0.453 75 S N -1.651 114.136 115.700 0.145 0.000 2.382 75 S HA -0.158 nan 4.470 nan 0.000 0.228 75 S C 0.843 175.470 174.600 0.044 0.000 1.027 75 S CA 2.360 60.609 58.200 0.082 0.000 0.991 75 S CB 0.089 63.333 63.200 0.073 0.000 0.823 75 S HN 0.018 8.386 8.310 0.152 0.034 0.469 76 S N 0.983 116.709 115.700 0.043 0.000 2.668 76 S HA 0.403 nan 4.470 nan 0.000 0.244 76 S C -1.555 172.973 174.600 -0.121 0.000 1.140 76 S CA -0.886 57.302 58.200 -0.020 0.000 1.134 76 S CB -0.188 63.026 63.200 0.023 0.000 0.954 76 S HN -0.400 7.965 8.310 0.091 0.000 0.490 77 N N 1.144 119.691 118.700 -0.255 0.000 2.685 77 N HA -0.433 nan 4.740 nan 0.000 0.251 77 N C -1.664 173.472 175.510 -0.623 0.000 1.020 77 N CA 1.691 54.248 53.050 -0.822 0.000 0.762 77 N CB -1.455 36.507 38.487 -0.876 0.000 0.958 77 N HN -0.261 8.037 8.380 -0.136 0.000 0.539 78 T N -1.023 113.408 114.554 -0.205 0.000 2.824 78 T HA 0.452 nan 4.350 nan 0.000 0.282 78 T C -2.079 172.467 174.700 -0.255 0.000 0.993 78 T CA -0.602 61.349 62.100 -0.249 0.000 0.967 78 T CB 2.932 71.614 68.868 -0.311 0.000 0.960 78 T HN -0.874 7.323 8.240 -0.034 0.023 0.441 79 A N 4.388 127.078 122.820 -0.216 0.000 2.282 79 A HA 0.767 nan 4.320 nan 0.000 0.319 79 A C -1.947 175.441 177.584 -0.326 0.000 1.121 79 A CA -2.064 49.952 52.037 -0.035 0.000 0.836 79 A CB 2.333 21.489 19.000 0.261 0.000 1.146 79 A HN 0.672 8.725 8.150 -0.161 0.000 0.494 80 Y N -3.040 117.425 120.300 0.275 0.000 2.396 80 Y HA 0.380 nan 4.550 nan 0.000 0.332 80 Y C -2.074 173.730 175.900 -0.159 0.000 1.034 80 Y CA -1.193 56.944 58.100 0.062 0.000 1.057 80 Y CB 3.680 42.151 38.460 0.018 0.000 1.220 80 Y HN 0.438 8.899 8.280 0.301 0.000 0.440 81 L N 3.138 124.120 121.223 -0.402 0.000 2.329 81 L HA 0.739 nan 4.340 nan 0.000 0.279 81 L C -2.200 174.421 176.870 -0.415 0.000 1.014 81 L CA -1.470 52.923 54.840 -0.746 0.000 0.814 81 L CB 3.738 44.823 42.059 -1.624 0.000 1.257 81 L HN 0.382 8.392 8.230 -0.366 0.000 0.424 82 E N 6.367 126.375 120.200 -0.319 0.000 2.235 82 E HA 0.609 nan 4.350 nan 0.000 0.252 82 E C -1.506 174.965 176.600 -0.215 0.000 0.886 82 E CA -1.297 54.973 56.400 -0.218 0.000 0.767 82 E CB 2.684 32.304 29.700 -0.134 0.000 1.205 82 E HN 0.558 8.632 8.360 -0.318 0.095 0.421 83 L N 6.392 127.477 121.223 -0.230 0.000 2.343 83 L HA 0.746 nan 4.340 nan 0.000 0.275 83 L C -1.962 174.843 176.870 -0.108 0.000 1.056 83 L CA -0.989 53.743 54.840 -0.181 0.000 0.804 83 L CB 2.218 44.132 42.059 -0.241 0.000 1.203 83 L HN 0.555 8.641 8.230 -0.240 0.000 0.440 84 A N 0.836 123.617 122.820 -0.065 0.000 2.602 84 A HA 0.662 nan 4.320 nan 0.000 0.290 84 A C -1.461 176.110 177.584 -0.022 0.000 1.114 84 A CA -0.049 51.963 52.037 -0.042 0.000 0.683 84 A CB 2.758 21.733 19.000 -0.041 0.000 1.281 84 A HN -0.353 7.765 8.150 -0.054 0.000 0.416 85 R N -2.849 117.642 120.500 -0.015 0.000 3.267 85 R HA -0.463 nan 4.340 nan 0.000 0.254 85 R C -0.344 175.957 176.300 0.002 0.000 0.993 85 R CA 0.760 56.856 56.100 -0.007 0.000 0.670 85 R CB -2.973 27.322 30.300 -0.008 0.000 1.125 85 R HN 0.034 8.293 8.270 -0.018 0.000 0.434 86 L N -1.180 120.045 121.223 0.003 0.000 2.380 86 L HA 0.212 nan 4.340 nan 0.000 0.273 86 L C -0.571 176.312 176.870 0.022 0.000 1.138 86 L CA 0.138 54.989 54.840 0.018 0.000 0.832 86 L CB 0.759 42.828 42.059 0.017 0.000 1.124 86 L HN -0.717 7.511 8.230 -0.003 0.000 0.454 87 T N -0.871 113.704 114.554 0.035 0.000 2.864 87 T HA 0.386 nan 4.350 nan 0.000 0.289 87 T C 0.829 175.556 174.700 0.044 0.000 1.082 87 T CA -1.460 60.658 62.100 0.029 0.000 1.009 87 T CB 2.463 71.343 68.868 0.020 0.000 1.234 87 T HN -0.239 8.176 8.240 0.050 -0.144 0.526 88 S N 0.157 115.874 115.700 0.029 0.000 2.382 88 S HA -0.336 nan 4.470 nan 0.000 0.228 88 S C 2.026 176.654 174.600 0.047 0.000 1.027 88 S CA 2.684 60.903 58.200 0.032 0.000 0.991 88 S CB -0.278 62.924 63.200 0.002 0.000 0.823 88 S HN 0.391 8.709 8.310 0.014 0.000 0.469 89 E N 0.119 120.344 120.200 0.041 0.000 2.455 89 E HA -0.204 nan 4.350 nan 0.000 0.202 89 E C 0.317 176.973 176.600 0.094 0.000 1.045 89 E CA 1.808 58.241 56.400 0.054 0.000 0.872 89 E CB -0.632 29.090 29.700 0.037 0.000 0.792 89 E HN 0.252 8.629 8.360 0.027 -0.000 0.542 90 D N -2.291 118.178 120.400 0.114 0.000 2.463 90 D HA 0.301 nan 4.640 nan 0.000 0.224 90 D C -0.949 175.477 176.300 0.209 0.000 1.174 90 D CA -0.482 53.629 54.000 0.186 0.000 0.829 90 D CB 0.796 41.702 40.800 0.177 0.000 0.993 90 D HN -0.352 7.862 8.370 0.091 0.211 0.497 91 S N 2.160 117.943 115.700 0.139 0.000 2.465 91 S HA 0.200 nan 4.470 nan 0.000 0.279 91 S C -2.032 172.604 174.600 0.059 0.000 1.201 91 S CA 1.441 59.714 58.200 0.121 0.000 1.053 91 S CB 0.149 63.409 63.200 0.100 0.000 0.953 91 S HN -0.307 8.005 8.310 0.112 0.065 0.488 92 A N 3.841 126.638 122.820 -0.039 0.000 2.438 92 A HA 0.544 nan 4.320 nan 0.000 0.301 92 A C -2.782 174.534 177.584 -0.448 0.000 1.101 92 A CA -0.166 51.715 52.037 -0.261 0.000 0.621 92 A CB 2.596 21.340 19.000 -0.427 0.000 1.350 92 A HN -0.258 7.912 8.150 0.033 0.000 0.496 93 I N -1.363 118.886 120.570 -0.536 0.000 2.339 93 I HA 0.489 nan 4.170 nan 0.000 0.290 93 I C -1.467 174.234 176.117 -0.693 0.000 0.994 93 I CA -0.893 60.103 61.300 -0.505 0.000 1.191 93 I CB 1.805 39.557 38.000 -0.415 0.000 1.343 93 I HN -0.161 7.785 8.210 -0.440 0.000 0.458 94 Y N 6.478 126.674 120.300 -0.174 0.000 2.342 94 Y HA 0.301 nan 4.550 nan 0.000 0.338 94 Y C -0.762 175.135 175.900 -0.005 0.000 0.965 94 Y CA -1.722 56.355 58.100 -0.037 0.000 1.159 94 Y CB 0.729 39.205 38.460 0.025 0.000 1.157 94 Y HN 0.324 8.542 8.280 -0.103 0.000 0.486 95 Y N 2.924 123.440 120.300 0.360 0.000 2.352 95 Y HA 0.317 nan 4.550 nan 0.000 0.326 95 Y C -0.555 175.422 175.900 0.129 0.000 1.166 95 Y CA -0.689 57.595 58.100 0.307 0.000 1.182 95 Y CB 2.196 40.933 38.460 0.462 0.000 1.216 95 Y HN 0.668 9.204 8.280 0.428 0.000 0.474 96 c N -0.768 117.863 118.600 0.051 0.000 2.417 96 c HA 0.959 nan 4.570 nan 0.000 0.324 96 c C -2.040 171.700 174.090 -0.583 0.000 1.240 96 c CA -3.899 52.091 56.329 -0.565 0.000 1.632 96 c CB 2.596 44.541 42.510 -0.941 0.000 2.241 96 c HN 0.419 9.008 8.230 0.201 -0.239 0.499 97 A N 1.880 124.183 122.820 -0.862 0.000 2.449 97 A HA 0.629 nan 4.320 nan 0.000 0.302 97 A C -2.575 174.552 177.584 -0.761 0.000 1.048 97 A CA -1.394 49.983 52.037 -1.101 0.000 0.708 97 A CB 3.044 20.744 19.000 -2.167 0.000 1.274 97 A HN 0.979 8.601 8.150 -0.880 0.000 0.410 98 R N 3.166 123.329 120.500 -0.562 0.000 2.267 98 R HA 0.192 nan 4.340 nan 0.000 0.319 98 R C 0.501 176.625 176.300 -0.293 0.000 1.067 98 R CA -0.862 55.032 56.100 -0.342 0.000 0.936 98 R CB 1.154 31.229 30.300 -0.376 0.000 1.006 98 R HN 0.185 8.113 8.270 -0.569 0.000 0.452 99 G N 6.692 115.457 108.800 -0.058 0.000 2.546 99 G HA2 0.155 nan 3.960 nan 0.000 0.320 99 G HA3 0.155 nan 3.960 nan 0.000 0.320 99 G C -1.341 173.632 174.900 0.122 0.000 0.984 99 G CA -0.588 44.549 45.100 0.060 0.000 1.183 99 G HN 0.560 8.905 8.290 0.091 0.000 0.443 100 G N 3.193 112.016 108.800 0.038 0.000 2.395 100 G HA2 0.238 nan 3.960 nan 0.000 0.283 100 G HA3 0.238 nan 3.960 nan 0.000 0.283 100 G C -0.498 174.444 174.900 0.070 0.000 1.178 100 G CA -1.260 43.948 45.100 0.181 0.000 0.837 100 G HN -0.424 7.857 8.290 -0.014 0.000 0.518 101 W N 2.592 123.933 121.300 0.069 0.000 1.663 101 W HA -0.058 nan 4.660 nan 0.000 0.571 101 W C 1.754 178.257 176.519 -0.027 0.000 2.004 101 W CA 0.298 57.617 57.345 -0.044 0.000 2.260 101 W CB 0.613 30.024 29.460 -0.081 0.000 2.488 101 W HN 0.020 8.684 8.180 0.807 0.000 0.814 102 L N -1.381 120.006 121.223 0.273 0.000 2.456 102 L HA -0.285 nan 4.340 nan 0.000 0.225 102 L C 1.228 178.150 176.870 0.087 0.000 1.142 102 L CA 2.186 57.101 54.840 0.124 0.000 0.796 102 L CB -0.548 41.566 42.059 0.092 0.000 0.920 102 L HN 0.012 8.463 8.230 0.368 0.000 0.446 103 L N -1.259 120.030 121.223 0.111 0.000 2.536 103 L HA 0.026 nan 4.340 nan 0.000 0.242 103 L C -0.517 176.381 176.870 0.047 0.000 1.280 103 L CA -1.319 53.561 54.840 0.068 0.000 1.221 103 L CB -2.577 39.531 42.059 0.082 0.000 1.449 103 L HN -0.460 7.830 8.230 0.172 0.043 0.405 104 L N 2.803 124.040 121.223 0.022 0.000 2.884 104 L HA -0.416 nan 4.340 nan 0.000 0.294 104 L C 0.032 176.865 176.870 -0.062 0.000 1.164 104 L CA 1.806 56.635 54.840 -0.018 0.000 0.918 104 L CB -0.748 41.289 42.059 -0.037 0.000 1.281 104 L HN -0.056 8.145 8.230 0.022 0.042 0.478 105 S N 2.561 118.208 115.700 -0.087 0.000 3.762 105 S HA -0.337 nan 4.470 nan 0.000 0.627 105 S C -0.071 174.511 174.600 -0.030 0.000 2.389 105 S CA 1.421 59.535 58.200 -0.144 0.000 3.978 105 S CB -0.789 62.221 63.200 -0.316 0.000 0.234 105 S HN 0.084 8.356 8.310 -0.063 0.000 0.960 106 F N 2.932 122.734 119.950 -0.247 0.000 2.651 106 F HA 0.090 nan 4.527 nan 0.000 0.347 106 F C 0.502 176.158 175.800 -0.241 0.000 1.284 106 F CA -2.829 54.969 58.000 -0.337 0.000 1.175 106 F CB -1.970 36.798 39.000 -0.387 0.000 1.542 106 F HN 0.251 8.455 8.300 -0.161 0.000 0.661 107 D N 2.097 122.391 120.400 -0.176 0.000 2.323 107 D HA -0.178 nan 4.640 nan 0.000 0.209 107 D C -0.466 175.348 176.300 -0.809 0.000 0.973 107 D CA 1.897 55.642 54.000 -0.424 0.000 0.874 107 D CB 0.540 41.059 40.800 -0.468 0.000 0.930 107 D HN 0.025 8.256 8.370 -0.172 0.035 0.521 108 Y N -2.364 117.863 120.300 -0.122 0.000 2.504 108 Y HA 0.148 nan 4.550 nan 0.000 0.344 108 Y C -1.958 173.838 175.900 -0.174 0.000 1.023 108 Y CA -1.201 56.857 58.100 -0.070 0.000 1.020 108 Y CB 3.018 41.370 38.460 -0.180 0.000 1.282 108 Y HN -0.713 7.361 8.280 -0.342 0.000 0.454 109 W N 0.977 122.265 121.300 -0.020 0.000 2.958 109 W HA 0.606 nan 4.660 nan 0.000 0.339 109 W C -0.782 175.730 176.519 -0.011 0.000 1.174 109 W CA -1.406 55.885 57.345 -0.091 0.000 1.064 109 W CB 2.908 32.280 29.460 -0.146 0.000 1.471 109 W HN 0.363 8.808 8.180 0.442 0.000 0.599 110 G N -3.093 105.894 108.800 0.313 0.000 2.552 110 G HA2 0.179 nan 3.960 nan 0.000 0.318 110 G HA3 0.179 nan 3.960 nan 0.000 0.318 110 G C -1.019 174.084 174.900 0.338 0.000 1.240 110 G CA -1.462 43.785 45.100 0.244 0.000 1.002 110 G HN -0.351 8.172 8.290 0.389 0.000 0.493 111 Q N -1.375 118.566 119.800 0.236 0.000 2.435 111 Q HA -0.111 nan 4.340 nan 0.000 0.207 111 Q C 0.430 176.579 176.000 0.247 0.000 0.956 111 Q CA -0.094 55.839 55.803 0.217 0.000 0.917 111 Q CB -0.043 28.768 28.738 0.122 0.000 0.997 111 Q HN 0.392 8.768 8.270 0.176 0.000 0.497 112 G N -2.693 106.228 108.800 0.202 0.000 2.662 112 G HA2 -0.284 nan 3.960 nan 0.000 0.686 112 G HA3 -0.284 nan 3.960 nan 0.000 0.686 112 G C -1.134 173.729 174.900 -0.061 0.000 1.271 112 G CA -0.331 44.655 45.100 -0.190 0.000 0.816 112 G HN -0.740 7.848 8.290 0.259 -0.142 0.608 113 T N -4.298 110.205 114.554 -0.084 0.000 3.286 113 T HA 0.130 nan 4.350 nan 0.000 0.237 113 T C -0.497 174.213 174.700 0.016 0.000 0.969 113 T CA 0.084 62.201 62.100 0.028 0.000 1.298 113 T CB 1.560 70.506 68.868 0.130 0.000 1.053 113 T HN -0.084 8.131 8.240 -0.180 -0.082 0.402 114 T N 4.264 118.824 114.554 0.009 0.000 0.571 114 T HA -0.289 nan 4.350 nan 0.000 0.771 114 T C -2.141 172.611 174.700 0.087 0.000 0.992 114 T CA 0.303 62.415 62.100 0.021 0.000 4.060 114 T CB -0.367 68.507 68.868 0.011 0.000 2.294 114 T HN -0.159 8.082 8.240 0.002 0.000 0.396 115 L N 6.050 127.345 121.223 0.119 0.000 2.409 115 L HA 0.725 nan 4.340 nan 0.000 0.272 115 L C -2.101 174.850 176.870 0.135 0.000 0.980 115 L CA -0.826 54.105 54.840 0.152 0.000 0.826 115 L CB 3.718 45.931 42.059 0.256 0.000 1.268 115 L HN -0.115 8.168 8.230 0.088 0.000 0.407 116 T N 9.506 124.138 114.554 0.131 0.000 2.791 116 T HA 0.358 nan 4.350 nan 0.000 0.288 116 T C -1.654 173.140 174.700 0.156 0.000 0.999 116 T CA -0.493 61.700 62.100 0.154 0.000 0.952 116 T CB 1.203 70.180 68.868 0.181 0.000 0.938 116 T HN 0.617 8.929 8.240 0.120 0.000 0.444 117 V N 7.865 127.858 119.914 0.133 0.000 2.333 117 V HA 0.602 nan 4.120 nan 0.000 0.274 117 V C -1.326 174.817 176.094 0.082 0.000 1.028 117 V CA -1.170 61.190 62.300 0.100 0.000 0.851 117 V CB -0.825 31.044 31.823 0.077 0.000 1.000 117 V HN -0.078 8.188 8.190 0.126 0.000 0.456 118 S N 6.581 122.326 115.700 0.074 0.000 2.618 118 S HA 0.301 nan 4.470 nan 0.000 0.277 118 S C -0.520 174.026 174.600 -0.091 0.000 1.138 118 S CA -1.562 56.619 58.200 -0.032 0.000 0.844 118 S CB 2.138 65.291 63.200 -0.079 0.000 1.127 118 S HN 0.072 8.439 8.310 0.095 0.000 0.474 119 S N 1.827 117.423 115.700 -0.175 0.000 2.524 119 S HA 0.197 nan 4.470 nan 0.000 0.215 119 S C -0.763 173.687 174.600 -0.250 0.000 0.986 119 S CA 0.904 59.007 58.200 -0.161 0.000 0.911 119 S CB 1.418 64.544 63.200 -0.125 0.000 0.805 119 S HN 0.228 8.561 8.310 -0.200 -0.143 0.501 120 A N 1.459 123.988 122.820 -0.485 0.000 2.388 120 A HA -0.029 nan 4.320 nan 0.000 0.257 120 A C -1.022 176.243 177.584 -0.532 0.000 1.095 120 A CA -0.112 51.554 52.037 -0.618 0.000 0.791 120 A CB 0.688 19.057 19.000 -1.052 0.000 1.029 120 A HN -0.576 7.162 8.150 -0.583 0.062 0.489 121 K N 1.942 122.214 120.400 -0.213 0.000 2.102 121 K HA 0.170 nan 4.320 nan 0.000 0.244 121 K C -0.317 176.408 176.600 0.208 0.000 1.021 121 K CA -1.578 54.714 56.287 0.007 0.000 0.913 121 K CB -0.110 32.401 32.500 0.019 0.000 1.062 121 K HN 0.087 8.222 8.250 -0.193 0.000 0.485 122 T N 2.820 117.544 114.554 0.283 0.000 2.765 122 T HA -0.062 nan 4.350 nan 0.000 0.284 122 T C -0.560 174.302 174.700 0.269 0.000 0.946 122 T CA 1.112 63.420 62.100 0.346 0.000 1.185 122 T CB -0.814 68.190 68.868 0.227 0.000 0.887 122 T HN 0.055 8.423 8.240 0.213 0.000 0.532 123 T N 9.777 124.526 114.554 0.324 0.000 2.809 123 T HA 0.314 nan 4.350 nan 0.000 0.284 123 T C -1.511 173.312 174.700 0.204 0.000 0.992 123 T CA -0.423 61.810 62.100 0.221 0.000 0.957 123 T CB 2.466 71.448 68.868 0.190 0.000 0.942 123 T HN 0.116 8.513 8.240 0.442 0.109 0.439 124 A N 6.144 129.062 122.820 0.163 0.000 2.354 124 A HA 0.582 nan 4.320 nan 0.000 0.269 124 A C -2.002 175.618 177.584 0.059 0.000 1.109 124 A CA -3.633 48.482 52.037 0.130 0.000 0.800 124 A CB -0.473 18.612 19.000 0.141 0.000 1.045 124 A HN 0.251 8.485 8.150 0.141 0.000 0.489 125 P HA 0.051 nan 4.420 nan 0.000 0.270 125 P C -1.279 176.038 177.300 0.028 0.000 1.223 125 P CA -0.448 62.670 63.100 0.030 0.000 0.785 125 P CB 0.534 32.182 31.700 -0.088 0.000 0.923 126 S N 1.728 117.457 115.700 0.048 0.000 2.433 126 S HA 0.243 nan 4.470 nan 0.000 0.310 126 S C -1.890 172.725 174.600 0.025 0.000 1.097 126 S CA -0.402 57.817 58.200 0.032 0.000 1.103 126 S CB 1.356 64.580 63.200 0.039 0.000 0.992 126 S HN 0.331 8.689 8.310 0.079 0.000 0.469 127 V N 4.391 124.307 119.914 0.004 0.000 2.495 127 V HA 0.647 nan 4.120 nan 0.000 0.298 127 V C -1.752 174.343 176.094 0.002 0.000 1.031 127 V CA -1.783 60.511 62.300 -0.009 0.000 0.871 127 V CB 2.204 33.996 31.823 -0.052 0.000 0.988 127 V HN 0.180 8.371 8.190 0.001 0.000 0.432 128 T N 5.511 120.075 114.554 0.015 0.000 2.933 128 T HA 0.578 nan 4.350 nan 0.000 0.305 128 T C -3.387 171.339 174.700 0.044 0.000 1.092 128 T CA -3.007 59.110 62.100 0.029 0.000 1.008 128 T CB 1.365 70.253 68.868 0.033 0.000 1.102 128 T HN 0.529 8.780 8.240 0.018 0.000 0.469 129 P HA 0.582 nan 4.420 nan 0.000 0.290 129 P C -1.526 175.828 177.300 0.091 0.000 1.276 129 P CA -0.831 62.323 63.100 0.089 0.000 0.808 129 P CB 0.622 32.383 31.700 0.101 0.000 0.966 130 L N 4.540 125.826 121.223 0.105 0.000 2.262 130 L HA 0.306 nan 4.340 nan 0.000 0.288 130 L C -0.988 175.902 176.870 0.032 0.000 1.035 130 L CA -0.862 54.020 54.840 0.070 0.000 0.820 130 L CB 0.454 42.557 42.059 0.073 0.000 1.204 130 L HN 0.807 9.042 8.230 0.145 0.081 0.424 131 A N 6.274 129.119 122.820 0.041 0.000 2.299 131 A HA 0.576 nan 4.320 nan 0.000 0.332 131 A C -2.238 175.363 177.584 0.027 0.000 1.131 131 A CA -3.001 49.060 52.037 0.041 0.000 0.844 131 A CB 0.088 19.174 19.000 0.143 0.000 1.251 131 A HN 0.297 8.480 8.150 0.055 0.000 0.486 132 P HA 0.026 nan 4.420 nan 0.000 0.260 132 P C 0.288 177.604 177.300 0.027 0.000 1.207 132 P CA 0.132 63.227 63.100 -0.009 0.000 0.780 132 P CB -0.455 31.315 31.700 0.116 0.000 0.789 133 V N 4.346 124.255 119.914 -0.007 0.000 1.406 133 V HA -0.592 nan 4.120 nan 0.000 0.119 133 V C 0.932 177.038 176.094 0.021 0.000 0.806 133 V CA 2.718 65.020 62.300 0.004 0.000 2.679 133 V CB -1.277 30.545 31.823 -0.002 0.000 0.544 133 V HN 0.496 8.662 8.190 -0.041 0.000 0.284 134 C N 0.985 120.300 119.300 0.024 0.000 2.562 134 C HA 0.083 nan 4.460 nan 0.000 0.266 134 C C 1.152 176.165 174.990 0.039 0.000 1.382 134 C CA -0.707 58.328 59.018 0.027 0.000 1.742 134 C CB -0.214 27.539 27.740 0.021 0.000 1.812 134 C HN 0.080 8.322 8.230 0.020 0.000 0.559 135 G N 0.590 109.423 108.800 0.055 0.000 2.258 135 G HA2 -0.285 nan 3.960 nan 0.000 0.233 135 G HA3 -0.285 nan 3.960 nan 0.000 0.233 135 G C -0.848 174.088 174.900 0.061 0.000 1.006 135 G CA 0.470 45.611 45.100 0.069 0.000 0.620 135 G HN 0.341 8.597 8.290 0.057 0.068 0.511 136 D N 0.000 120.428 120.400 0.046 0.000 2.501 136 D HA 0.104 nan 4.640 nan 0.000 0.226 136 D C -0.325 175.997 176.300 0.037 0.000 1.198 136 D CA 0.254 54.277 54.000 0.038 0.000 0.830 136 D CB 0.358 41.174 40.800 0.027 0.000 1.014 136 D HN 0.056 8.332 8.370 0.041 0.118 0.496 137 T N 1.967 116.548 114.554 0.044 0.000 3.438 137 T HA 0.288 nan 4.350 nan 0.000 0.244 137 T C -1.549 173.177 174.700 0.044 0.000 1.269 137 T CA -0.383 61.738 62.100 0.035 0.000 1.371 137 T CB -0.327 68.555 68.868 0.024 0.000 1.002 137 T HN -0.170 8.020 8.240 0.056 0.084 0.637 138 T N 2.741 117.329 114.554 0.057 0.000 3.410 138 T HA 0.279 nan 4.350 nan 0.000 0.328 138 T C -0.044 174.689 174.700 0.056 0.000 1.567 138 T CA 0.029 62.174 62.100 0.076 0.000 1.626 138 T CB 0.008 68.953 68.868 0.129 0.000 0.939 138 T HN -0.426 7.787 8.240 0.051 0.057 0.656 139 G N 1.678 110.500 108.800 0.037 0.000 3.329 139 G HA2 0.363 nan 3.960 nan 0.000 0.313 139 G HA3 0.363 nan 3.960 nan 0.000 0.313 139 G C -1.247 173.666 174.900 0.021 0.000 1.611 139 G CA 0.210 45.327 45.100 0.029 0.000 0.991 139 G HN 0.237 8.546 8.290 0.030 0.000 0.508 140 S N 1.611 117.325 115.700 0.023 0.000 1.264 140 S HA -0.244 nan 4.470 nan 0.000 0.252 140 S C -1.152 173.455 174.600 0.012 0.000 0.654 140 S CA 0.615 58.824 58.200 0.016 0.000 1.012 140 S CB -0.028 63.178 63.200 0.010 0.000 1.021 140 S HN 0.740 9.068 8.310 0.031 0.000 0.487 141 S N -0.947 114.758 115.700 0.009 0.000 2.543 141 S HA 0.433 nan 4.470 nan 0.000 0.273 141 S C -1.480 173.113 174.600 -0.012 0.000 1.152 141 S CA 0.098 58.295 58.200 -0.005 0.000 0.910 141 S CB 3.073 66.263 63.200 -0.018 0.000 1.105 141 S HN -0.513 7.804 8.310 0.012 0.000 0.465 142 V N 0.093 119.987 119.914 -0.032 0.000 2.815 142 V HA 0.447 nan 4.120 nan 0.000 0.314 142 V C -1.377 174.624 176.094 -0.155 0.000 1.064 142 V CA -2.437 59.822 62.300 -0.068 0.000 0.952 142 V CB 3.343 35.136 31.823 -0.049 0.000 1.020 142 V HN 0.678 8.843 8.190 -0.040 0.000 0.439 143 T N 4.470 118.923 114.554 -0.168 0.000 2.829 143 T HA 0.835 nan 4.350 nan 0.000 0.280 143 T C -1.330 173.205 174.700 -0.274 0.000 0.999 143 T CA -0.369 61.606 62.100 -0.208 0.000 0.983 143 T CB 0.894 69.696 68.868 -0.111 0.000 0.968 143 T HN 0.191 8.356 8.240 -0.125 0.000 0.446 144 L N 2.168 123.172 121.223 -0.366 0.000 2.303 144 L HA 0.912 nan 4.340 nan 0.000 0.256 144 L C -1.308 175.435 176.870 -0.212 0.000 1.034 144 L CA -1.661 52.967 54.840 -0.353 0.000 0.832 144 L CB 3.715 45.437 42.059 -0.561 0.000 1.403 144 L HN 0.653 8.634 8.230 -0.414 0.000 0.419 145 G N -2.306 106.510 108.800 0.027 0.000 2.600 145 G HA2 0.602 nan 3.960 nan 0.000 0.293 145 G HA3 0.602 nan 3.960 nan 0.000 0.293 145 G C -3.311 171.836 174.900 0.413 0.000 1.408 145 G CA -0.176 45.083 45.100 0.265 0.000 0.782 145 G HN 0.086 8.304 8.290 0.044 0.099 0.482 146 V N -0.807 119.337 119.914 0.383 0.000 2.711 146 V HA 0.620 nan 4.120 nan 0.000 0.304 146 V C -2.078 174.093 176.094 0.128 0.000 1.097 146 V CA -0.535 61.871 62.300 0.176 0.000 0.906 146 V CB 4.040 35.850 31.823 -0.022 0.000 1.015 146 V HN 0.121 8.570 8.190 0.432 0.000 0.427 147 L N 8.575 129.850 121.223 0.087 0.000 2.292 147 L HA 0.686 nan 4.340 nan 0.000 0.284 147 L C -1.826 175.076 176.870 0.053 0.000 1.065 147 L CA -0.757 54.130 54.840 0.078 0.000 0.806 147 L CB 2.547 44.645 42.059 0.065 0.000 1.175 147 L HN 0.139 8.414 8.230 0.075 0.000 0.431 148 V N 7.354 127.311 119.914 0.073 0.000 2.276 148 V HA 0.365 nan 4.120 nan 0.000 0.268 148 V C -1.806 174.391 176.094 0.171 0.000 1.032 148 V CA -1.340 60.995 62.300 0.058 0.000 0.810 148 V CB -0.353 31.457 31.823 -0.021 0.000 1.060 148 V HN 1.071 9.324 8.190 0.105 0.000 0.446 149 K N 4.055 124.540 120.400 0.142 0.000 2.156 149 K HA 0.727 nan 4.320 nan 0.000 0.254 149 K C 0.132 176.832 176.600 0.167 0.000 0.950 149 K CA -2.521 53.861 56.287 0.158 0.000 0.849 149 K CB 2.552 35.105 32.500 0.088 0.000 1.100 149 K HN 0.775 9.082 8.250 0.095 0.000 0.434 150 G N 2.521 111.408 108.800 0.145 0.000 2.303 150 G HA2 -0.400 nan 3.960 nan 0.000 0.260 150 G HA3 -0.400 nan 3.960 nan 0.000 0.260 150 G C -1.503 173.488 174.900 0.153 0.000 1.106 150 G CA 0.283 45.443 45.100 0.101 0.000 0.900 150 G HN 0.306 8.582 8.290 0.120 0.087 0.495 151 Y N -5.206 115.119 120.300 0.043 0.000 2.621 151 Y HA 0.732 nan 4.550 nan 0.000 0.334 151 Y C -2.958 173.054 175.900 0.186 0.000 1.074 151 Y CA -3.571 54.505 58.100 -0.040 0.000 1.149 151 Y CB 1.968 40.198 38.460 -0.384 0.000 1.302 151 Y HN -0.523 7.708 8.280 -0.081 0.000 0.501 152 F N -1.337 118.673 119.950 0.100 0.000 2.622 152 F HA 0.547 nan 4.527 nan 0.000 0.318 152 F C -3.043 172.954 175.800 0.328 0.000 1.135 152 F CA -2.419 55.692 58.000 0.185 0.000 1.015 152 F CB 3.817 42.897 39.000 0.134 0.000 1.275 152 F HN 0.523 8.980 8.300 0.263 0.000 0.457 153 P HA 0.255 nan 4.420 nan 0.000 0.310 153 P C -1.534 175.675 177.300 -0.152 0.000 1.309 153 P CA -1.404 61.227 63.100 -0.781 0.000 0.769 153 P CB 1.184 32.408 31.700 -0.792 0.000 1.327 154 E N -1.698 118.317 120.200 -0.308 0.000 2.391 154 E HA 0.143 nan 4.350 nan 0.000 0.255 154 E C -0.722 175.847 176.600 -0.051 0.000 1.187 154 E CA -0.505 55.801 56.400 -0.158 0.000 0.941 154 E CB -1.030 28.494 29.700 -0.293 0.000 1.010 154 E HN 0.352 8.460 8.360 -0.420 0.000 0.458 155 P HA 0.280 nan 4.420 nan 0.000 0.332 155 P C -1.985 175.334 177.300 0.032 0.000 1.298 155 P CA -0.955 62.147 63.100 0.003 0.000 0.755 155 P CB 1.314 32.995 31.700 -0.031 0.000 1.465 156 V N -3.089 116.790 119.914 -0.058 0.000 3.007 156 V HA 0.250 nan 4.120 nan 0.000 0.311 156 V C -0.554 175.466 176.094 -0.124 0.000 1.120 156 V CA -1.845 60.357 62.300 -0.163 0.000 0.980 156 V CB 3.851 35.347 31.823 -0.544 0.000 1.033 156 V HN 0.115 8.275 8.190 -0.050 0.000 0.429 157 T N 7.758 122.239 114.554 -0.122 0.000 2.895 157 T HA 0.438 nan 4.350 nan 0.000 0.283 157 T C -2.086 172.533 174.700 -0.136 0.000 1.014 157 T CA -1.106 60.932 62.100 -0.104 0.000 1.037 157 T CB 1.481 70.297 68.868 -0.088 0.000 1.006 157 T HN 0.403 8.454 8.240 -0.132 0.110 0.468 158 L N 4.972 126.114 121.223 -0.135 0.000 2.555 158 L HA 0.522 nan 4.340 nan 0.000 0.264 158 L C -2.104 174.629 176.870 -0.227 0.000 0.972 158 L CA -0.842 53.875 54.840 -0.205 0.000 0.876 158 L CB 2.282 44.223 42.059 -0.197 0.000 1.216 158 L HN 0.173 8.341 8.230 -0.103 0.000 0.415 159 T N 1.692 116.088 114.554 -0.264 0.000 2.938 159 T HA 0.717 nan 4.350 nan 0.000 0.285 159 T C -1.674 172.807 174.700 -0.365 0.000 1.028 159 T CA -2.383 59.598 62.100 -0.199 0.000 1.005 159 T CB 2.622 71.445 68.868 -0.074 0.000 1.157 159 T HN 0.456 8.423 8.240 -0.280 0.106 0.550 160 W N -1.195 120.092 121.300 -0.022 0.000 2.587 160 W HA 0.319 nan 4.660 nan 0.000 0.324 160 W C -0.350 176.162 176.519 -0.011 0.000 1.040 160 W CA -1.235 56.099 57.345 -0.018 0.000 1.222 160 W CB 2.353 31.795 29.460 -0.030 0.000 1.381 160 W HN 0.313 8.603 8.180 0.184 0.000 0.483 161 N N 5.815 124.634 118.700 0.198 0.000 2.678 161 N HA -0.469 nan 4.740 nan 0.000 0.268 161 N C -0.109 175.443 175.510 0.071 0.000 1.010 161 N CA 1.268 54.390 53.050 0.120 0.000 0.784 161 N CB -1.482 37.081 38.487 0.127 0.000 0.905 161 N HN 0.786 9.297 8.380 0.219 0.000 0.552 162 S N -5.253 110.467 115.700 0.034 0.000 3.002 162 S HA -0.398 nan 4.470 nan 0.000 0.289 162 S C 0.585 175.194 174.600 0.016 0.000 1.309 162 S CA 1.925 60.133 58.200 0.013 0.000 1.195 162 S CB -0.515 62.693 63.200 0.015 0.000 1.433 162 S HN 0.535 8.858 8.310 0.022 0.000 0.711 163 G N -1.114 107.708 108.800 0.037 0.000 2.421 163 G HA2 -0.262 nan 3.960 nan 0.000 0.188 163 G HA3 -0.262 nan 3.960 nan 0.000 0.188 163 G C 0.441 175.366 174.900 0.042 0.000 1.001 163 G CA -0.019 45.102 45.100 0.034 0.000 0.693 163 G HN -0.243 7.990 8.290 0.061 0.094 0.479 164 S N 2.209 117.937 115.700 0.046 0.000 2.453 164 S HA -0.172 nan 4.470 nan 0.000 0.231 164 S C 0.781 175.407 174.600 0.044 0.000 1.005 164 S CA 2.560 60.784 58.200 0.039 0.000 0.949 164 S CB 0.770 63.992 63.200 0.037 0.000 0.774 164 S HN 0.038 8.320 8.310 0.049 0.058 0.510 165 L N 3.505 124.771 121.223 0.072 0.000 2.282 165 L HA 0.137 nan 4.340 nan 0.000 0.287 165 L C -1.126 175.773 176.870 0.049 0.000 1.075 165 L CA -0.300 54.571 54.840 0.052 0.000 0.839 165 L CB -0.601 41.497 42.059 0.065 0.000 1.219 165 L HN -0.963 7.329 8.230 0.102 0.000 0.434 166 S N 2.294 117.999 115.700 0.008 0.000 2.665 166 S HA 0.077 nan 4.470 nan 0.000 0.240 166 S C 0.770 175.340 174.600 -0.050 0.000 1.081 166 S CA -0.074 58.126 58.200 -0.000 0.000 0.887 166 S CB 1.087 64.288 63.200 0.002 0.000 0.805 166 S HN -0.119 8.190 8.310 -0.002 0.000 0.486 167 S N 4.159 119.821 115.700 -0.062 0.000 2.549 167 S HA -0.126 nan 4.470 nan 0.000 0.286 167 S C 0.896 175.405 174.600 -0.153 0.000 1.314 167 S CA 1.562 59.707 58.200 -0.092 0.000 1.062 167 S CB 0.044 63.203 63.200 -0.070 0.000 0.865 167 S HN -0.080 8.204 8.310 -0.043 0.000 0.498 168 G N 2.533 111.204 108.800 -0.215 0.000 2.212 168 G HA2 -0.327 nan 3.960 nan 0.000 0.266 168 G HA3 -0.327 nan 3.960 nan 0.000 0.266 168 G C -0.154 174.481 174.900 -0.441 0.000 0.978 168 G CA 0.221 45.130 45.100 -0.317 0.000 0.632 168 G HN 0.426 8.594 8.290 -0.202 0.000 0.537 169 V N 1.259 120.972 119.914 -0.336 0.000 3.096 169 V HA 0.080 nan 4.120 nan 0.000 0.306 169 V C -0.234 175.689 176.094 -0.287 0.000 1.088 169 V CA 1.443 63.586 62.300 -0.262 0.000 1.129 169 V CB 0.427 32.210 31.823 -0.067 0.000 1.014 169 V HN -0.650 7.292 8.190 -0.243 0.102 0.486 170 H N 2.033 121.055 119.070 -0.079 0.000 3.149 170 H HA 0.219 nan 4.556 nan 0.000 0.334 170 H C -1.772 173.398 175.328 -0.264 0.000 1.000 170 H CA -0.721 55.207 56.048 -0.200 0.000 1.415 170 H CB 2.796 32.429 29.762 -0.215 0.000 1.819 170 H HN 0.177 8.484 8.280 0.046 0.000 0.486 171 T N 5.434 119.868 114.554 -0.199 0.000 2.823 171 T HA 0.648 nan 4.350 nan 0.000 0.279 171 T C -0.940 173.504 174.700 -0.426 0.000 0.998 171 T CA -0.878 61.127 62.100 -0.157 0.000 0.994 171 T CB 1.203 70.071 68.868 0.000 0.000 0.960 171 T HN 0.170 8.304 8.240 -0.177 0.000 0.448 172 F N 4.745 124.755 119.950 0.100 0.000 2.377 172 F HA 0.325 nan 4.527 nan 0.000 0.328 172 F C -1.480 174.367 175.800 0.079 0.000 1.094 172 F CA -2.173 55.874 58.000 0.078 0.000 1.093 172 F CB 0.511 39.554 39.000 0.072 0.000 1.214 172 F HN 0.357 8.775 8.300 0.198 0.000 0.518 173 P HA -0.133 nan 4.420 nan 0.000 0.260 173 P C -1.617 175.805 177.300 0.202 0.000 1.185 173 P CA 0.299 63.505 63.100 0.176 0.000 0.763 173 P CB 0.071 31.875 31.700 0.174 0.000 0.776 174 A N 5.663 128.589 122.820 0.178 0.000 2.566 174 A HA -0.035 nan 4.320 nan 0.000 0.245 174 A C -1.114 176.613 177.584 0.239 0.000 1.056 174 A CA 0.812 52.974 52.037 0.207 0.000 0.757 174 A CB 0.630 19.709 19.000 0.132 0.000 0.979 174 A HN 0.229 8.464 8.150 0.141 0.000 0.508 175 V N 4.190 124.228 119.914 0.207 0.000 2.975 175 V HA 0.400 nan 4.120 nan 0.000 0.318 175 V C -1.653 174.489 176.094 0.080 0.000 1.077 175 V CA -1.914 60.465 62.300 0.132 0.000 1.000 175 V CB 3.958 35.821 31.823 0.067 0.000 1.066 175 V HN 0.075 8.380 8.190 0.191 0.000 0.452 176 L N 4.505 125.673 121.223 -0.091 0.000 2.313 176 L HA 0.574 nan 4.340 nan 0.000 0.283 176 L C -1.368 175.376 176.870 -0.209 0.000 1.013 176 L CA -0.163 54.484 54.840 -0.321 0.000 0.816 176 L CB 1.960 43.710 42.059 -0.514 0.000 1.236 176 L HN -0.236 7.942 8.230 -0.086 0.000 0.419 177 Q N 7.702 127.389 119.800 -0.189 0.000 2.389 177 Q HA 0.182 nan 4.340 nan 0.000 0.198 177 Q C -0.327 175.602 176.000 -0.119 0.000 0.967 177 Q CA 0.658 56.389 55.803 -0.120 0.000 0.863 177 Q CB 1.684 30.376 28.738 -0.077 0.000 0.987 177 Q HN 0.834 8.969 8.270 -0.224 0.000 0.557 178 S N -2.513 113.109 115.700 -0.130 0.000 2.592 178 S HA 0.139 nan 4.470 nan 0.000 0.151 178 S C -0.899 173.616 174.600 -0.141 0.000 1.280 178 S CA 0.112 58.242 58.200 -0.118 0.000 1.187 178 S CB 1.619 64.769 63.200 -0.083 0.000 1.471 178 S HN -0.467 7.761 8.310 -0.136 0.000 0.409 179 D N -0.367 119.920 120.400 -0.188 0.000 2.235 179 D HA -0.288 nan 4.640 nan 0.000 0.173 179 D C -1.400 174.748 176.300 -0.253 0.000 1.522 179 D CA 2.387 56.244 54.000 -0.238 0.000 1.559 179 D CB -0.434 40.230 40.800 -0.227 0.000 1.362 179 D HN 0.372 8.626 8.370 -0.193 0.000 0.511 180 L N -3.399 117.716 121.223 -0.180 0.000 2.313 180 L HA 0.571 nan 4.340 nan 0.000 0.268 180 L C -0.787 175.971 176.870 -0.187 0.000 1.010 180 L CA -1.318 53.476 54.840 -0.077 0.000 0.814 180 L CB 2.108 44.161 42.059 -0.010 0.000 1.304 180 L HN -0.706 7.330 8.230 -0.156 0.101 0.441 181 Y N -1.525 118.591 120.300 -0.307 0.000 2.545 181 Y HA 0.500 nan 4.550 nan 0.000 0.324 181 Y C -0.261 175.428 175.900 -0.351 0.000 1.220 181 Y CA -0.970 56.870 58.100 -0.435 0.000 1.290 181 Y CB 2.322 40.328 38.460 -0.756 0.000 1.355 181 Y HN 0.680 8.965 8.280 0.009 0.000 0.516 182 T N -0.081 114.521 114.554 0.080 0.000 2.923 182 T HA 0.609 nan 4.350 nan 0.000 0.311 182 T C -2.518 172.338 174.700 0.260 0.000 1.183 182 T CA -0.067 62.150 62.100 0.195 0.000 1.020 182 T CB 2.838 71.769 68.868 0.105 0.000 1.165 182 T HN 0.246 8.572 8.240 0.144 0.000 0.482 183 L N 1.760 123.150 121.223 0.280 0.000 2.424 183 L HA 0.660 nan 4.340 nan 0.000 0.258 183 L C -2.905 174.087 176.870 0.203 0.000 0.995 183 L CA -1.039 53.948 54.840 0.245 0.000 0.821 183 L CB 3.846 46.050 42.059 0.241 0.000 1.383 183 L HN 0.651 8.930 8.230 0.268 0.111 0.410 184 S N 1.622 117.482 115.700 0.267 0.000 2.564 184 S HA 0.834 nan 4.470 nan 0.000 0.274 184 S C -2.480 172.394 174.600 0.456 0.000 1.124 184 S CA -1.052 57.322 58.200 0.289 0.000 0.869 184 S CB 2.605 65.926 63.200 0.202 0.000 1.105 184 S HN 0.094 8.612 8.310 0.345 0.000 0.472 185 S N 0.450 116.410 115.700 0.433 0.000 2.541 185 S HA 0.711 nan 4.470 nan 0.000 0.271 185 S C -2.432 172.479 174.600 0.520 0.000 1.133 185 S CA -1.291 57.205 58.200 0.492 0.000 0.876 185 S CB 1.753 65.258 63.200 0.508 0.000 1.105 185 S HN 0.078 8.612 8.310 0.373 0.000 0.470 186 S N 3.268 119.168 115.700 0.333 0.000 2.526 186 S HA 0.766 nan 4.470 nan 0.000 0.293 186 S C -2.496 171.933 174.600 -0.285 0.000 1.092 186 S CA -1.559 56.671 58.200 0.049 0.000 0.980 186 S CB 3.071 66.344 63.200 0.123 0.000 1.048 186 S HN 0.399 8.896 8.310 0.311 0.000 0.483 187 V N 1.401 120.905 119.914 -0.683 0.000 2.495 187 V HA 0.481 nan 4.120 nan 0.000 0.298 187 V C -1.946 173.873 176.094 -0.458 0.000 1.031 187 V CA -1.914 59.956 62.300 -0.718 0.000 0.871 187 V CB 3.350 34.425 31.823 -1.246 0.000 0.988 187 V HN 0.369 8.125 8.190 -0.724 0.000 0.432 188 T N 10.257 124.623 114.554 -0.312 0.000 2.824 188 T HA 0.695 nan 4.350 nan 0.000 0.280 188 T C -1.127 173.458 174.700 -0.191 0.000 0.995 188 T CA -0.524 61.446 62.100 -0.216 0.000 1.009 188 T CB 0.922 69.711 68.868 -0.132 0.000 0.955 188 T HN -0.128 7.925 8.240 -0.312 0.000 0.452 189 V N 0.827 120.651 119.914 -0.150 0.000 3.182 189 V HA 0.492 nan 4.120 nan 0.000 0.308 189 V C -1.363 174.706 176.094 -0.042 0.000 1.240 189 V CA -2.731 59.512 62.300 -0.095 0.000 1.063 189 V CB 3.540 35.312 31.823 -0.086 0.000 1.076 189 V HN 0.770 8.872 8.190 -0.147 0.000 0.446 190 T N 1.680 116.227 114.554 -0.011 0.000 2.888 190 T HA 0.094 nan 4.350 nan 0.000 0.301 190 T C 1.782 176.510 174.700 0.046 0.000 1.001 190 T CA 0.910 63.017 62.100 0.012 0.000 1.147 190 T CB -0.160 68.714 68.868 0.011 0.000 0.931 190 T HN 0.307 8.539 8.240 -0.014 0.000 0.541 191 S N 7.544 123.274 115.700 0.049 0.000 2.407 191 S HA -0.381 nan 4.470 nan 0.000 0.235 191 S C 1.747 176.400 174.600 0.089 0.000 1.036 191 S CA 3.859 62.108 58.200 0.081 0.000 1.013 191 S CB -0.183 63.052 63.200 0.059 0.000 0.820 191 S HN 0.157 8.380 8.310 0.031 0.105 0.476 192 S N -1.470 114.265 115.700 0.059 0.000 2.522 192 S HA 0.006 nan 4.470 nan 0.000 0.227 192 S C 0.503 175.131 174.600 0.048 0.000 0.986 192 S CA 1.448 59.674 58.200 0.043 0.000 0.929 192 S CB 0.160 63.375 63.200 0.026 0.000 0.769 192 S HN 0.299 8.615 8.310 0.046 0.022 0.529 193 T N -4.488 110.115 114.554 0.081 0.000 3.134 193 T HA 0.348 nan 4.350 nan 0.000 0.260 193 T C -1.798 173.005 174.700 0.171 0.000 1.027 193 T CA -1.196 60.959 62.100 0.091 0.000 0.913 193 T CB 0.254 69.169 68.868 0.078 0.000 1.046 193 T HN -0.429 7.816 8.240 0.096 0.052 0.553 194 W N 1.646 122.940 121.300 -0.009 0.000 3.211 194 W HA 0.258 nan 4.660 nan 0.000 0.335 194 W C -3.324 173.194 176.519 -0.002 0.000 1.113 194 W CA -1.448 55.895 57.345 -0.004 0.000 1.235 194 W CB 2.323 31.776 29.460 -0.012 0.000 1.365 194 W HN -0.865 7.446 8.180 0.219 0.000 0.476 195 P HA 0.330 nan 4.420 nan 0.000 0.262 195 P C -0.999 175.761 177.300 -0.901 0.000 1.651 195 P CA -0.702 61.437 63.100 -1.602 0.000 1.119 195 P CB 0.432 31.462 31.700 -1.117 0.000 1.552 196 S N -0.739 114.670 115.700 -0.485 0.000 2.461 196 S HA -0.270 nan 4.470 nan 0.000 0.246 196 S C -0.086 174.410 174.600 -0.173 0.000 1.007 196 S CA 1.781 59.841 58.200 -0.233 0.000 0.976 196 S CB -0.487 62.658 63.200 -0.090 0.000 0.763 196 S HN 0.233 8.258 8.310 -0.358 0.070 0.508 197 Q N -4.626 115.054 119.800 -0.201 0.000 2.451 197 Q HA -0.255 nan 4.340 nan 0.000 0.292 197 Q C -1.403 174.649 176.000 0.087 0.000 1.390 197 Q CA 0.649 56.452 55.803 0.000 0.000 0.753 197 Q CB -1.917 26.808 28.738 -0.021 0.000 1.128 197 Q HN 0.195 8.089 8.270 -0.457 0.102 0.402 198 S N -4.728 111.068 115.700 0.160 0.000 2.578 198 S HA 0.044 nan 4.470 nan 0.000 0.231 198 S C -0.605 174.136 174.600 0.236 0.000 0.994 198 S CA -0.331 57.970 58.200 0.168 0.000 0.956 198 S CB 1.121 64.405 63.200 0.139 0.000 0.870 198 S HN -0.005 8.418 8.310 0.189 0.000 0.494 199 I N 2.758 123.525 120.570 0.328 0.000 2.447 199 I HA 0.098 nan 4.170 nan 0.000 0.287 199 I C -1.888 174.398 176.117 0.281 0.000 1.023 199 I CA -0.429 61.043 61.300 0.287 0.000 1.083 199 I CB 2.732 40.861 38.000 0.214 0.000 1.245 199 I HN -0.585 7.802 8.210 0.387 0.054 0.434 200 T N 8.509 123.208 114.554 0.243 0.000 2.861 200 T HA 0.578 nan 4.350 nan 0.000 0.287 200 T C -2.249 172.502 174.700 0.085 0.000 1.003 200 T CA -0.542 61.653 62.100 0.157 0.000 0.977 200 T CB 2.495 71.417 68.868 0.089 0.000 0.996 200 T HN -0.002 8.604 8.240 0.232 -0.227 0.448 201 C N 6.593 125.839 119.300 -0.090 0.000 2.303 201 C HA 0.538 nan 4.460 nan 0.000 0.341 201 C C -1.801 172.983 174.990 -0.342 0.000 1.244 201 C CA -2.533 56.183 59.018 -0.503 0.000 1.765 201 C CB 0.241 27.624 27.740 -0.596 0.000 2.379 201 C HN 0.916 9.135 8.230 -0.019 0.000 0.530 202 N N 8.769 127.246 118.700 -0.371 0.000 2.485 202 N HA 0.251 nan 4.740 nan 0.000 0.243 202 N C -2.041 173.327 175.510 -0.237 0.000 0.987 202 N CA -0.826 52.086 53.050 -0.230 0.000 0.940 202 N CB 0.972 39.362 38.487 -0.162 0.000 1.122 202 N HN 0.520 8.589 8.380 -0.517 0.000 0.509 203 V N 2.466 122.267 119.914 -0.188 0.000 2.513 203 V HA 0.563 nan 4.120 nan 0.000 0.299 203 V C -1.923 174.095 176.094 -0.126 0.000 1.035 203 V CA -2.377 59.817 62.300 -0.176 0.000 0.889 203 V CB 2.662 34.375 31.823 -0.183 0.000 0.988 203 V HN 0.366 8.460 8.190 -0.159 0.000 0.440 204 A N 9.009 131.758 122.820 -0.120 0.000 2.357 204 A HA 0.530 nan 4.320 nan 0.000 0.295 204 A C -2.477 175.069 177.584 -0.064 0.000 1.121 204 A CA -0.978 51.009 52.037 -0.083 0.000 0.742 204 A CB 2.399 21.351 19.000 -0.080 0.000 1.181 204 A HN 0.648 8.612 8.150 -0.141 0.102 0.454 205 H N 7.000 125.982 119.070 -0.146 0.000 2.673 205 H HA 0.207 nan 4.556 nan 0.000 0.293 205 H C -2.209 173.068 175.328 -0.085 0.000 1.065 205 H CA -3.769 52.188 56.048 -0.151 0.000 1.236 205 H CB 1.864 31.528 29.762 -0.162 0.000 1.389 205 H HN 0.378 8.667 8.280 0.016 0.000 0.481 206 P HA -0.258 nan 4.420 nan 0.000 0.224 206 P C -0.060 177.074 177.300 -0.275 0.000 1.154 206 P CA 1.605 64.546 63.100 -0.265 0.000 0.868 206 P CB 0.123 31.681 31.700 -0.236 0.000 0.782 207 A N -3.820 118.745 122.820 -0.426 0.000 2.958 207 A HA 0.025 nan 4.320 nan 0.000 0.247 207 A C -1.286 176.257 177.584 -0.068 0.000 1.679 207 A CA -0.559 51.366 52.037 -0.187 0.000 1.345 207 A CB -1.716 17.211 19.000 -0.121 0.000 1.013 207 A HN -0.123 7.476 8.150 -0.871 0.028 0.641 208 S N -2.079 113.581 115.700 -0.068 0.000 3.772 208 S HA -0.322 nan 4.470 nan 0.000 0.595 208 S C -1.736 172.865 174.600 0.002 0.000 0.670 208 S CA 0.520 58.706 58.200 -0.024 0.000 1.415 208 S CB -0.380 62.817 63.200 -0.004 0.000 0.866 208 S HN -0.183 7.976 8.310 -0.098 0.093 0.842 209 S N 1.203 116.899 115.700 -0.006 0.000 2.720 209 S HA 0.297 nan 4.470 nan 0.000 0.287 209 S C -1.057 173.529 174.600 -0.022 0.000 1.168 209 S CA -0.994 57.207 58.200 0.002 0.000 0.832 209 S CB 2.463 65.680 63.200 0.030 0.000 1.166 209 S HN -0.294 8.000 8.310 -0.028 0.000 0.493 210 T N -1.257 113.280 114.554 -0.029 0.000 2.700 210 T HA 0.283 nan 4.350 nan 0.000 0.307 210 T C -1.629 173.041 174.700 -0.050 0.000 1.580 210 T CA -0.925 61.150 62.100 -0.041 0.000 0.992 210 T CB 1.879 70.730 68.868 -0.028 0.000 1.577 210 T HN -0.080 8.147 8.240 -0.022 0.000 0.496 211 K N -0.224 120.143 120.400 -0.056 0.000 2.298 211 K HA 0.295 nan 4.320 nan 0.000 0.280 211 K C -0.011 176.563 176.600 -0.043 0.000 1.032 211 K CA -0.216 56.031 56.287 -0.066 0.000 0.958 211 K CB 0.424 32.877 32.500 -0.078 0.000 0.978 211 K HN -0.048 8.172 8.250 -0.049 0.000 0.472 212 V N -1.567 118.316 119.914 -0.052 0.000 2.612 212 V HA 0.357 nan 4.120 nan 0.000 0.301 212 V C -1.184 174.921 176.094 0.019 0.000 1.046 212 V CA -2.138 60.155 62.300 -0.012 0.000 0.946 212 V CB 1.574 33.394 31.823 -0.006 0.000 1.003 212 V HN 0.354 8.489 8.190 -0.090 0.000 0.459 213 D N 1.506 121.941 120.400 0.058 0.000 2.163 213 D HA 0.264 nan 4.640 nan 0.000 0.248 213 D C -0.659 175.735 176.300 0.156 0.000 1.035 213 D CA -1.047 53.018 54.000 0.108 0.000 0.872 213 D CB 2.378 43.235 40.800 0.094 0.000 1.183 213 D HN -0.033 8.368 8.370 0.051 0.000 0.445 214 K N 5.291 125.835 120.400 0.239 0.000 2.219 214 K HA 0.091 nan 4.320 nan 0.000 0.280 214 K C -0.746 176.073 176.600 0.365 0.000 1.104 214 K CA -0.517 55.955 56.287 0.309 0.000 0.925 214 K CB 0.162 32.875 32.500 0.355 0.000 1.261 214 K HN 0.117 8.527 8.250 0.266 0.000 0.445 215 K N 3.818 124.358 120.400 0.233 0.000 2.185 215 K HA -0.023 nan 4.320 nan 0.000 0.271 215 K C -0.288 176.399 176.600 0.146 0.000 1.013 215 K CA -0.692 55.688 56.287 0.155 0.000 0.943 215 K CB 1.061 33.614 32.500 0.089 0.000 0.998 215 K HN -0.174 8.191 8.250 0.192 0.000 0.468 216 I N 0.000 120.574 120.570 0.007 0.000 2.984 216 I HA 0.000 nan 4.170 nan 0.000 0.288 216 I CA 0.000 61.224 61.300 -0.127 0.000 1.566 216 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 216 I HN 0.000 8.206 8.210 -0.006 0.000 0.494