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 3cn7_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEPLILDAPN ADACIIWLHG LGADRTDFKP VAEALQMVLP STRFILPQAP DATA SEQUENCE SQAVTVNGGW VMPSWYDILA FSPARAIDED QLNASADQVI ALIDEQRAKG DATA SEQUENCE IAAERIILAG FSQGGAVVLH TAFRRYAQPL GGVLALSTYA PTFDDLALDE DATA SEQUENCE RHKRIPVLHL HGSQDDVVDP ALGRAAHDAL QAQGVEVGWH DYPMGHEVSL DATA SEQUENCE EEIHDIGAWL RKRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 3 E N 1.654 121.887 120.200 0.054 0.000 2.248 3 E HA 0.518 4.866 4.350 -0.003 0.000 0.272 3 E C -2.597 174.054 176.600 0.085 0.000 1.008 3 E CA -2.002 54.437 56.400 0.066 0.000 0.856 3 E CB 0.851 30.581 29.700 0.051 0.000 1.120 3 E HN 0.337 nan 8.360 nan 0.000 0.397 4 P HA 0.049 nan 4.420 nan 0.000 0.271 4 P C -0.437 176.924 177.300 0.102 0.000 1.220 4 P CA -0.438 62.735 63.100 0.121 0.000 0.768 4 P CB 0.291 32.061 31.700 0.115 0.000 0.848 5 L N 5.236 126.527 121.223 0.112 0.000 2.331 5 L HA 0.391 4.729 4.340 -0.003 0.000 0.278 5 L C -0.808 176.123 176.870 0.101 0.000 1.106 5 L CA 0.159 55.053 54.840 0.089 0.000 0.824 5 L CB -0.247 41.860 42.059 0.081 0.000 1.142 5 L HN 0.254 nan 8.230 nan 0.000 0.443 6 I N 5.793 126.413 120.570 0.083 0.000 2.530 6 I HA 0.328 4.496 4.170 -0.003 0.000 0.297 6 I C -0.693 175.477 176.117 0.089 0.000 1.011 6 I CA -0.636 60.721 61.300 0.095 0.000 1.107 6 I CB 1.863 39.910 38.000 0.078 0.000 1.285 6 I HN 0.493 nan 8.210 nan 0.000 0.436 7 L N 4.970 126.268 121.223 0.125 0.000 2.387 7 L HA 0.357 4.695 4.340 -0.003 0.000 0.259 7 L C -0.306 176.642 176.870 0.131 0.000 1.050 7 L CA -0.481 54.424 54.840 0.107 0.000 0.922 7 L CB 0.650 42.767 42.059 0.098 0.000 1.280 7 L HN 0.564 nan 8.230 nan 0.000 0.449 8 D N 2.149 122.602 120.400 0.088 0.000 2.363 8 D HA 0.528 5.166 4.640 -0.003 0.000 0.240 8 D C -0.303 176.046 176.300 0.081 0.000 1.236 8 D CA 0.215 54.264 54.000 0.080 0.000 0.927 8 D CB 1.840 42.672 40.800 0.053 0.000 1.150 8 D HN 0.527 nan 8.370 nan 0.000 0.458 9 A N 1.614 124.478 122.820 0.073 0.000 2.455 9 A HA 0.522 4.840 4.320 -0.003 0.000 0.300 9 A C -2.652 174.960 177.584 0.045 0.000 1.040 9 A CA -1.243 50.834 52.037 0.067 0.000 0.697 9 A CB 1.827 20.882 19.000 0.093 0.000 1.265 9 A HN 0.400 nan 8.150 nan 0.000 0.407 10 P HA 0.010 nan 4.420 nan 0.000 0.264 10 P C -0.521 176.794 177.300 0.024 0.000 1.193 10 P CA 0.304 63.419 63.100 0.026 0.000 0.763 10 P CB 0.240 31.952 31.700 0.021 0.000 0.810 11 N N -0.403 118.308 118.700 0.019 0.000 2.667 11 N HA -0.182 4.556 4.740 -0.003 0.000 0.263 11 N C 0.142 175.663 175.510 0.018 0.000 1.038 11 N CA 0.970 54.029 53.050 0.016 0.000 0.749 11 N CB -1.158 37.337 38.487 0.013 0.000 0.892 11 N HN 0.656 nan 8.380 nan 0.000 0.546 12 A N 1.188 124.019 122.820 0.020 0.000 2.425 12 A HA 0.257 4.575 4.320 -0.003 0.000 0.249 12 A C 1.185 178.774 177.584 0.009 0.000 1.084 12 A CA 0.345 52.394 52.037 0.020 0.000 0.781 12 A CB 0.371 19.384 19.000 0.022 0.000 1.019 12 A HN 0.498 nan 8.150 nan 0.000 0.490 13 D N -0.196 120.206 120.400 0.004 0.000 2.530 13 D HA 0.428 5.067 4.640 -0.003 0.000 0.253 13 D C -0.127 176.164 176.300 -0.016 0.000 1.338 13 D CA 0.763 54.760 54.000 -0.005 0.000 0.806 13 D CB -0.061 40.738 40.800 -0.002 0.000 1.160 13 D HN 0.794 nan 8.370 nan 0.000 0.514 14 A N -0.374 122.433 122.820 -0.021 0.000 2.612 14 A HA 0.643 4.961 4.320 -0.003 0.000 0.293 14 A C -1.759 175.781 177.584 -0.074 0.000 1.075 14 A CA -0.650 51.359 52.037 -0.046 0.000 0.680 14 A CB 1.906 20.881 19.000 -0.043 0.000 1.279 14 A HN 0.273 nan 8.150 nan 0.000 0.411 15 C N 1.405 120.633 119.300 -0.120 0.000 2.701 15 C HA 0.733 5.191 4.460 -0.003 0.000 0.336 15 C C -1.380 173.456 174.990 -0.257 0.000 1.123 15 C CA -0.414 58.499 59.018 -0.175 0.000 1.326 15 C CB 0.064 27.737 27.740 -0.111 0.000 1.833 15 C HN 0.693 nan 8.230 nan 0.000 0.473 16 I N 6.498 126.801 120.570 -0.444 0.000 2.382 16 I HA 0.422 4.590 4.170 -0.003 0.000 0.286 16 I C -0.437 175.538 176.117 -0.237 0.000 1.002 16 I CA -0.290 60.746 61.300 -0.439 0.000 1.135 16 I CB 1.308 38.804 38.000 -0.839 0.000 1.288 16 I HN 0.513 nan 8.210 nan 0.000 0.448 17 I N 6.219 126.715 120.570 -0.123 0.000 2.297 17 I HA 0.217 4.385 4.170 -0.003 0.000 0.291 17 I C -0.639 175.490 176.117 0.020 0.000 1.033 17 I CA -0.277 61.006 61.300 -0.029 0.000 1.253 17 I CB 0.868 38.813 38.000 -0.092 0.000 1.396 17 I HN 0.513 nan 8.210 nan 0.000 0.476 18 W N 7.985 129.257 121.300 -0.047 0.000 2.529 18 W HA 0.533 5.191 4.660 -0.003 0.000 0.321 18 W C -1.677 174.817 176.519 -0.041 0.000 1.047 18 W CA -0.812 56.489 57.345 -0.073 0.000 1.216 18 W CB 1.735 31.184 29.460 -0.018 0.000 1.357 18 W HN 0.197 nan 8.180 nan 0.000 0.489 19 L N 4.817 126.120 121.223 0.134 0.000 2.334 19 L HA 0.285 4.624 4.340 -0.003 0.000 0.276 19 L C 0.577 177.648 176.870 0.335 0.000 1.014 19 L CA -0.709 54.206 54.840 0.125 0.000 0.815 19 L CB 1.347 43.164 42.059 -0.403 0.000 1.268 19 L HN 0.486 nan 8.230 nan 0.000 0.428 20 H N -0.071 119.391 119.070 0.653 0.000 2.408 20 H HA 0.745 5.300 4.556 -0.003 0.000 0.345 20 H C 0.492 176.250 175.328 0.718 0.000 1.547 20 H CA -0.480 55.987 56.048 0.699 0.000 1.447 20 H CB 0.072 30.163 29.762 0.550 0.000 1.686 20 H HN 0.607 nan 8.280 nan 0.000 0.625 21 G N -0.685 108.647 108.800 0.887 0.000 2.563 21 G HA2 0.310 4.268 3.960 -0.003 0.000 0.283 21 G HA3 0.310 4.268 3.960 -0.003 0.000 0.283 21 G C -0.725 174.511 174.900 0.560 0.000 1.309 21 G CA -0.760 44.764 45.100 0.707 0.000 1.022 21 G HN 0.670 nan 8.290 nan 0.000 0.501 22 L N 0.649 122.086 121.223 0.356 0.000 2.455 22 L HA 0.458 4.796 4.340 -0.003 0.000 0.272 22 L C 1.250 178.237 176.870 0.195 0.000 1.174 22 L CA 1.228 56.185 54.840 0.195 0.000 0.869 22 L CB 0.198 42.326 42.059 0.115 0.000 1.130 22 L HN 1.422 nan 8.230 nan 0.000 0.474 23 G N 3.957 112.829 108.800 0.120 0.000 2.367 23 G HA2 0.147 4.106 3.960 -0.003 0.000 0.295 23 G HA3 0.147 4.106 3.960 -0.003 0.000 0.295 23 G C -0.047 174.880 174.900 0.045 0.000 1.019 23 G CA 0.359 45.503 45.100 0.074 0.000 1.224 23 G HN 1.342 nan 8.290 nan 0.000 0.510 24 A N -0.038 122.735 122.820 -0.078 0.000 2.566 24 A HA 0.818 5.136 4.320 -0.003 0.000 0.292 24 A C -0.559 176.717 177.584 -0.514 0.000 1.112 24 A CA -0.147 51.773 52.037 -0.195 0.000 0.707 24 A CB 1.547 20.557 19.000 0.017 0.000 1.302 24 A HN 0.550 nan 8.150 nan 0.000 0.409 25 D N -0.386 119.832 120.400 -0.305 0.000 2.177 25 D HA 0.370 5.008 4.640 -0.003 0.000 0.247 25 D C 1.604 177.800 176.300 -0.172 0.000 1.063 25 D CA -0.379 53.474 54.000 -0.246 0.000 0.867 25 D CB 1.096 41.821 40.800 -0.125 0.000 1.168 25 D HN 0.515 nan 8.370 nan 0.000 0.445 26 R N 1.239 121.698 120.500 -0.068 0.000 2.226 26 R HA -0.198 4.140 4.340 -0.003 0.000 0.246 26 R C 1.223 177.585 176.300 0.103 0.000 1.161 26 R CA 1.871 58.055 56.100 0.140 0.000 0.997 26 R CB -1.206 29.185 30.300 0.153 0.000 0.870 26 R HN 0.496 nan 8.270 nan 0.000 0.465 27 T N -2.468 112.094 114.554 0.013 0.000 3.072 27 T HA -0.064 4.284 4.350 -0.003 0.000 0.266 27 T C 1.179 175.837 174.700 -0.069 0.000 1.127 27 T CA 0.983 63.070 62.100 -0.021 0.000 1.107 27 T CB -0.037 68.804 68.868 -0.046 0.000 0.910 27 T HN 0.171 nan 8.240 nan 0.000 0.513 28 D N 1.037 121.397 120.400 -0.067 0.000 2.133 28 D HA -0.086 4.552 4.640 -0.003 0.000 0.195 28 D C 0.746 176.783 176.300 -0.439 0.000 0.997 28 D CA 1.106 54.980 54.000 -0.212 0.000 0.840 28 D CB -0.349 40.364 40.800 -0.145 0.000 0.947 28 D HN 0.549 nan 8.370 nan 0.000 0.452 29 F N -0.127 119.716 119.950 -0.178 0.000 2.645 29 F HA 0.260 4.785 4.527 -0.003 0.000 0.300 29 F C 1.830 177.415 175.800 -0.358 0.000 1.115 29 F CA -0.245 57.535 58.000 -0.368 0.000 1.355 29 F CB 0.165 38.762 39.000 -0.671 0.000 1.026 29 F HN -0.180 nan 8.300 nan 0.000 0.536 30 K N 1.436 121.751 120.400 -0.142 0.000 2.009 30 K HA -0.156 4.162 4.320 -0.003 0.000 0.210 30 K C -0.819 175.664 176.600 -0.194 0.000 1.049 30 K CA 1.798 58.002 56.287 -0.138 0.000 0.929 30 K CB -0.994 31.448 32.500 -0.097 0.000 0.714 30 K HN 0.074 nan 8.250 nan 0.000 0.440 31 P HA -0.175 nan 4.420 nan 0.000 0.216 31 P C 1.302 178.470 177.300 -0.220 0.000 1.153 31 P CA 1.142 64.127 63.100 -0.192 0.000 0.858 31 P CB 0.077 31.663 31.700 -0.191 0.000 0.789 32 V N -0.138 119.618 119.914 -0.262 0.000 2.358 32 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 32 V C 2.446 178.300 176.094 -0.400 0.000 1.047 32 V CA 2.104 64.237 62.300 -0.278 0.000 1.035 32 V CB -1.714 29.952 31.823 -0.262 0.000 0.658 32 V HN 0.099 nan 8.190 nan 0.000 0.452 33 A N 0.070 122.594 122.820 -0.493 0.000 1.851 33 A HA -0.292 4.026 4.320 -0.003 0.000 0.216 33 A C 2.140 179.293 177.584 -0.718 0.000 1.195 33 A CA 2.137 53.694 52.037 -0.800 0.000 0.622 33 A CB -0.688 18.010 19.000 -0.503 0.000 0.831 33 A HN 0.609 nan 8.150 nan 0.000 0.444 34 E N -0.366 119.595 120.200 -0.399 0.000 2.171 34 E HA -0.190 4.158 4.350 -0.003 0.000 0.197 34 E C 2.221 178.682 176.600 -0.231 0.000 0.997 34 E CA 1.043 57.282 56.400 -0.268 0.000 0.810 34 E CB -0.306 29.291 29.700 -0.171 0.000 0.738 34 E HN 0.650 nan 8.360 nan 0.000 0.467 35 A N 1.120 123.803 122.820 -0.227 0.000 1.840 35 A HA -0.092 4.226 4.320 -0.003 0.000 0.214 35 A C 2.175 179.676 177.584 -0.138 0.000 1.198 35 A CA 0.756 52.704 52.037 -0.149 0.000 0.608 35 A CB -0.641 18.291 19.000 -0.113 0.000 0.839 35 A HN 0.126 nan 8.150 nan 0.000 0.443 36 L N -0.539 120.575 121.223 -0.182 0.000 2.187 36 L HA -0.252 4.086 4.340 -0.003 0.000 0.213 36 L C 2.785 179.632 176.870 -0.038 0.000 1.100 36 L CA 1.651 56.453 54.840 -0.064 0.000 0.765 36 L CB -0.396 41.682 42.059 0.032 0.000 0.904 36 L HN 0.597 nan 8.230 nan 0.000 0.437 37 Q N -0.189 119.485 119.800 -0.210 0.000 2.291 37 Q HA -0.164 4.174 4.340 -0.003 0.000 0.205 37 Q C 2.248 178.251 176.000 0.004 0.000 0.970 37 Q CA 1.012 56.788 55.803 -0.046 0.000 0.876 37 Q CB 0.128 28.785 28.738 -0.135 0.000 0.935 37 Q HN 0.542 nan 8.270 nan 0.000 0.455 38 M N -0.745 118.836 119.600 -0.031 0.000 2.288 38 M HA -0.073 4.405 4.480 -0.003 0.000 0.266 38 M C 2.167 178.471 176.300 0.008 0.000 1.072 38 M CA 0.915 56.206 55.300 -0.015 0.000 1.132 38 M CB -0.073 32.507 32.600 -0.034 0.000 1.386 38 M HN 0.238 nan 8.290 nan 0.000 0.432 39 V N 0.052 119.980 119.914 0.023 0.000 2.878 39 V HA 0.099 4.217 4.120 -0.003 0.000 0.250 39 V C 0.831 176.964 176.094 0.066 0.000 1.075 39 V CA 0.826 63.148 62.300 0.038 0.000 1.096 39 V CB 0.060 31.910 31.823 0.044 0.000 0.724 39 V HN 0.390 nan 8.190 nan 0.000 0.467 40 L N 2.409 123.693 121.223 0.101 0.000 2.495 40 L HA 0.448 4.787 4.340 -0.003 0.000 0.248 40 L C -1.843 175.106 176.870 0.133 0.000 1.229 40 L CA -1.137 53.782 54.840 0.130 0.000 0.942 40 L CB 1.673 43.857 42.059 0.209 0.000 1.242 40 L HN 0.119 nan 8.230 nan 0.000 0.484 41 P HA -0.050 nan 4.420 nan 0.000 0.241 41 P C 0.946 178.288 177.300 0.071 0.000 1.191 41 P CA 0.580 63.721 63.100 0.069 0.000 0.771 41 P CB 0.456 32.180 31.700 0.040 0.000 0.929 42 S N -2.515 113.227 115.700 0.069 0.000 2.554 42 S HA 0.141 4.610 4.470 -0.003 0.000 0.226 42 S C 0.629 175.265 174.600 0.061 0.000 0.980 42 S CA -0.265 57.967 58.200 0.053 0.000 0.939 42 S CB -0.801 62.419 63.200 0.033 0.000 0.832 42 S HN -0.078 nan 8.310 nan 0.000 0.486 43 T N 3.210 117.826 114.554 0.104 0.000 2.767 43 T HA 0.411 4.759 4.350 -0.003 0.000 0.284 43 T C -0.226 174.565 174.700 0.153 0.000 0.973 43 T CA -0.616 61.538 62.100 0.089 0.000 0.996 43 T CB 1.407 70.339 68.868 0.106 0.000 0.927 43 T HN 0.420 nan 8.240 nan 0.000 0.456 44 R N 2.312 122.839 120.500 0.045 0.000 2.500 44 R HA 0.480 4.818 4.340 -0.003 0.000 0.275 44 R C -1.375 174.920 176.300 -0.008 0.000 1.051 44 R CA -0.361 55.795 56.100 0.092 0.000 1.088 44 R CB 0.446 30.766 30.300 0.033 0.000 1.063 44 R HN 0.447 nan 8.270 nan 0.000 0.511 45 F N 4.143 124.126 119.950 0.054 0.000 2.507 45 F HA 0.463 4.988 4.527 -0.003 0.000 0.328 45 F C -0.239 175.606 175.800 0.075 0.000 1.136 45 F CA -0.620 57.427 58.000 0.077 0.000 0.930 45 F CB 1.706 40.748 39.000 0.070 0.000 1.166 45 F HN 0.279 nan 8.300 nan 0.000 0.436 46 I N 5.515 126.184 120.570 0.166 0.000 2.355 46 I HA 0.327 4.496 4.170 -0.003 0.000 0.288 46 I C -0.903 175.338 176.117 0.206 0.000 0.999 46 I CA -0.533 60.857 61.300 0.150 0.000 1.163 46 I CB 1.367 39.412 38.000 0.074 0.000 1.316 46 I HN 0.366 nan 8.210 nan 0.000 0.454 47 L N 8.644 130.000 121.223 0.223 0.000 2.335 47 L HA 0.420 4.758 4.340 -0.003 0.000 0.268 47 L C -2.244 174.790 176.870 0.273 0.000 1.037 47 L CA -1.723 53.281 54.840 0.273 0.000 0.895 47 L CB 0.667 42.882 42.059 0.260 0.000 1.266 47 L HN 0.269 nan 8.230 nan 0.000 0.439 48 P HA 0.020 nan 4.420 nan 0.000 0.272 48 P C -0.955 176.620 177.300 0.460 0.000 1.240 48 P CA -0.401 62.895 63.100 0.326 0.000 0.791 48 P CB 1.129 33.022 31.700 0.321 0.000 0.978 49 Q N 0.775 120.792 119.800 0.363 0.000 2.348 49 Q HA 0.541 4.879 4.340 -0.003 0.000 0.265 49 Q C -0.834 175.211 176.000 0.075 0.000 0.998 49 Q CA -0.730 55.253 55.803 0.299 0.000 0.831 49 Q CB 0.792 29.609 28.738 0.131 0.000 1.251 49 Q HN 0.549 nan 8.270 nan 0.000 0.456 50 A N 6.455 129.135 122.820 -0.234 0.000 2.498 50 A HA 0.444 4.763 4.320 -0.003 0.000 0.239 50 A C -2.120 175.221 177.584 -0.406 0.000 1.068 50 A CA -0.775 50.560 52.037 -1.171 0.000 0.766 50 A CB -0.416 17.447 19.000 -1.895 0.000 1.003 50 A HN 0.764 nan 8.150 nan 0.000 0.497 51 P HA 0.163 nan 4.420 nan 0.000 0.274 51 P C -0.481 176.751 177.300 -0.114 0.000 1.256 51 P CA -0.357 62.673 63.100 -0.118 0.000 0.795 51 P CB 0.677 32.350 31.700 -0.044 0.000 1.038 52 S N 0.777 116.442 115.700 -0.059 0.000 2.439 52 S HA 0.253 4.721 4.470 -0.003 0.000 0.282 52 S C 0.065 174.655 174.600 -0.017 0.000 1.170 52 S CA -0.241 57.936 58.200 -0.038 0.000 1.054 52 S CB -0.083 63.104 63.200 -0.022 0.000 0.956 52 S HN 0.348 nan 8.310 nan 0.000 0.490 53 Q N 1.064 120.857 119.800 -0.012 0.000 2.451 53 Q HA 0.673 5.011 4.340 -0.003 0.000 0.281 53 Q C -0.768 175.249 176.000 0.029 0.000 1.099 53 Q CA -0.941 54.867 55.803 0.010 0.000 0.806 53 Q CB 2.035 30.777 28.738 0.008 0.000 1.419 53 Q HN 0.732 nan 8.270 nan 0.000 0.427 54 A N 0.967 123.810 122.820 0.039 0.000 2.440 54 A HA 0.399 4.717 4.320 -0.003 0.000 0.251 54 A C -0.422 177.184 177.584 0.036 0.000 1.089 54 A CA -0.235 51.835 52.037 0.055 0.000 0.779 54 A CB 0.318 19.349 19.000 0.052 0.000 1.022 54 A HN 0.409 nan 8.150 nan 0.000 0.492 55 V N 4.322 124.256 119.914 0.033 0.000 2.257 55 V HA 0.099 4.217 4.120 -0.003 0.000 0.269 55 V C 1.350 177.406 176.094 -0.065 0.000 1.040 55 V CA 0.083 62.371 62.300 -0.019 0.000 0.813 55 V CB 0.008 31.811 31.823 -0.034 0.000 1.065 55 V HN 1.124 nan 8.190 nan 0.000 0.457 56 T N 3.213 117.732 114.554 -0.057 0.000 2.594 56 T HA -0.256 4.093 4.350 -0.003 0.000 0.266 56 T C 1.888 176.488 174.700 -0.166 0.000 1.070 56 T CA 2.426 64.475 62.100 -0.084 0.000 1.166 56 T CB -0.087 68.740 68.868 -0.067 0.000 0.862 56 T HN 0.425 nan 8.240 nan 0.000 0.436 57 V N 1.698 121.463 119.914 -0.249 0.000 3.026 57 V HA -0.058 4.060 4.120 -0.003 0.000 0.265 57 V C 0.657 176.533 176.094 -0.363 0.000 1.121 57 V CA 1.397 63.430 62.300 -0.446 0.000 1.142 57 V CB -0.732 30.637 31.823 -0.756 0.000 0.730 57 V HN 0.499 nan 8.190 nan 0.000 0.503 58 N N -0.398 118.122 118.700 -0.300 0.000 2.806 58 N HA 0.432 5.171 4.740 -0.003 0.000 0.315 58 N C 0.962 176.167 175.510 -0.508 0.000 1.738 58 N CA 0.341 53.117 53.050 -0.456 0.000 0.993 58 N CB 0.969 39.152 38.487 -0.506 0.000 1.324 58 N HN 0.396 nan 8.380 nan 0.000 0.493 59 G N 1.023 109.660 108.800 -0.272 0.000 5.059 59 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.336 59 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.336 59 G C 0.659 175.547 174.900 -0.020 0.000 1.364 59 G CA 0.439 45.479 45.100 -0.101 0.000 1.020 59 G HN 0.641 nan 8.290 nan 0.000 0.807 60 G N -2.440 106.400 108.800 0.067 0.000 4.731 60 G HA2 0.328 4.286 3.960 -0.003 0.000 0.219 60 G HA3 0.328 4.286 3.960 -0.003 0.000 0.219 60 G C 0.027 175.066 174.900 0.233 0.000 0.668 60 G CA 0.370 45.534 45.100 0.106 0.000 0.964 60 G HN 0.632 nan 8.290 nan 0.000 0.679 61 W N 0.766 122.065 121.300 -0.003 0.000 2.253 61 W HA 0.390 5.049 4.660 -0.001 0.000 0.348 61 W C 0.455 176.969 176.519 -0.009 0.000 1.267 61 W CA -0.490 56.853 57.345 -0.003 0.000 1.298 61 W CB 0.377 29.838 29.460 0.002 0.000 1.181 61 W HN -0.042 nan 8.180 nan 0.000 0.585 62 V N 6.004 126.043 119.914 0.208 0.000 2.347 62 V HA 0.468 4.586 4.120 -0.003 0.000 0.280 62 V C 0.414 176.565 176.094 0.095 0.000 1.021 62 V CA -0.748 61.616 62.300 0.108 0.000 0.847 62 V CB 0.338 32.192 31.823 0.051 0.000 0.990 62 V HN 0.510 nan 8.190 nan 0.000 0.444 63 M N 4.568 124.216 119.600 0.079 0.000 2.755 63 M HA 0.714 5.192 4.480 -0.003 0.000 0.273 63 M C -3.196 173.100 176.300 -0.006 0.000 1.278 63 M CA -2.283 53.050 55.300 0.055 0.000 0.819 63 M CB 2.220 34.893 32.600 0.121 0.000 1.694 63 M HN 0.130 nan 8.290 nan 0.000 0.460 64 P HA 0.213 nan 4.420 nan 0.000 0.265 64 P C -1.123 176.089 177.300 -0.147 0.000 1.222 64 P CA 0.429 63.466 63.100 -0.106 0.000 0.767 64 P CB 0.691 32.331 31.700 -0.100 0.000 0.801 65 S N 2.327 117.882 115.700 -0.242 0.000 2.541 65 S HA 0.391 4.859 4.470 -0.003 0.000 0.280 65 S C -0.112 174.292 174.600 -0.327 0.000 1.112 65 S CA -0.581 57.468 58.200 -0.252 0.000 0.925 65 S CB 0.551 63.683 63.200 -0.113 0.000 1.067 65 S HN 0.361 nan 8.310 nan 0.000 0.479 66 W N 2.766 123.989 121.300 -0.128 0.000 2.576 66 W HA 0.243 4.901 4.660 -0.002 0.000 0.275 66 W C 0.160 176.720 176.519 0.068 0.000 1.241 66 W CA -0.169 57.148 57.345 -0.047 0.000 1.328 66 W CB 0.223 29.648 29.460 -0.058 0.000 1.092 66 W HN 0.740 nan 8.180 nan 0.000 0.586 67 Y N -2.235 118.202 120.300 0.228 0.000 2.581 67 Y HA 0.444 4.992 4.550 -0.003 0.000 0.337 67 Y C -1.202 174.752 175.900 0.090 0.000 1.108 67 Y CA -2.500 55.681 58.100 0.135 0.000 1.033 67 Y CB 0.350 38.876 38.460 0.111 0.000 1.318 67 Y HN -0.343 nan 8.280 nan 0.000 0.459 68 D N 1.716 122.259 120.400 0.239 0.000 2.350 68 D HA 0.352 4.991 4.640 -0.003 0.000 0.249 68 D C -0.801 175.616 176.300 0.195 0.000 1.119 68 D CA 0.062 54.142 54.000 0.133 0.000 0.886 68 D CB 0.792 41.641 40.800 0.082 0.000 1.195 68 D HN 0.627 nan 8.370 nan 0.000 0.437 69 I N 4.942 125.569 120.570 0.096 0.000 2.330 69 I HA 0.068 4.236 4.170 -0.003 0.000 0.286 69 I C 0.589 176.677 176.117 -0.048 0.000 1.025 69 I CA -0.573 60.776 61.300 0.082 0.000 1.197 69 I CB 1.358 39.382 38.000 0.041 0.000 1.358 69 I HN 0.398 nan 8.210 nan 0.000 0.467 70 L N 6.430 127.632 121.223 -0.034 0.000 2.492 70 L HA 0.319 4.657 4.340 -0.003 0.000 0.223 70 L C 0.731 177.507 176.870 -0.157 0.000 1.132 70 L CA 0.471 55.262 54.840 -0.082 0.000 0.850 70 L CB -0.360 41.677 42.059 -0.036 0.000 0.966 70 L HN 0.720 nan 8.230 nan 0.000 0.454 71 A N -2.720 119.978 122.820 -0.203 0.000 2.580 71 A HA 0.407 4.726 4.320 -0.003 0.000 0.301 71 A C -0.115 177.329 177.584 -0.233 0.000 1.054 71 A CA -0.728 51.141 52.037 -0.279 0.000 0.751 71 A CB -0.212 18.713 19.000 -0.124 0.000 1.275 71 A HN -0.029 nan 8.150 nan 0.000 0.403 72 F N 1.009 120.938 119.950 -0.035 0.000 2.287 72 F HA 0.076 4.601 4.527 -0.003 0.000 0.301 72 F C 1.508 177.275 175.800 -0.055 0.000 1.069 72 F CA 2.124 60.091 58.000 -0.055 0.000 1.372 72 F CB 0.096 39.059 39.000 -0.062 0.000 1.056 72 F HN 0.505 nan 8.300 nan 0.000 0.523 73 S N -1.635 114.121 115.700 0.093 0.000 2.533 73 S HA 0.544 5.012 4.470 -0.003 0.000 0.271 73 S C -2.388 172.225 174.600 0.021 0.000 1.143 73 S CA -1.241 56.989 58.200 0.049 0.000 0.891 73 S CB 1.257 64.489 63.200 0.053 0.000 1.105 73 S HN -0.273 nan 8.310 nan 0.000 0.468 74 P HA 0.494 nan 4.420 nan 0.000 0.318 74 P C 0.575 177.892 177.300 0.027 0.000 1.309 74 P CA -0.290 62.822 63.100 0.020 0.000 0.736 74 P CB 0.266 31.977 31.700 0.019 0.000 1.440 75 A N -0.421 122.423 122.820 0.041 0.000 1.897 75 A HA -0.139 4.179 4.320 -0.003 0.000 0.215 75 A C 2.235 179.896 177.584 0.128 0.000 1.181 75 A CA 1.486 53.581 52.037 0.096 0.000 0.620 75 A CB -1.042 18.040 19.000 0.136 0.000 0.821 75 A HN 0.280 nan 8.150 nan 0.000 0.443 76 R N 0.252 120.791 120.500 0.066 0.000 2.237 76 R HA 0.082 4.420 4.340 -0.003 0.000 0.219 76 R C 1.329 177.639 176.300 0.017 0.000 1.080 76 R CA 0.782 56.898 56.100 0.027 0.000 0.995 76 R CB -0.770 29.538 30.300 0.013 0.000 0.875 76 R HN 0.380 nan 8.270 nan 0.000 0.462 77 A N 1.038 123.876 122.820 0.030 0.000 2.510 77 A HA 0.098 4.416 4.320 -0.003 0.000 0.232 77 A C -0.097 177.506 177.584 0.033 0.000 1.715 77 A CA 0.278 52.325 52.037 0.017 0.000 1.612 77 A CB -1.507 17.493 19.000 0.000 0.000 0.795 77 A HN 0.364 nan 8.150 nan 0.000 0.637 78 I N -4.327 116.259 120.570 0.027 0.000 3.042 78 I HA 0.483 4.651 4.170 -0.003 0.000 0.310 78 I C -0.488 175.641 176.117 0.021 0.000 1.117 78 I CA -1.654 59.680 61.300 0.057 0.000 1.003 78 I CB 1.323 39.338 38.000 0.024 0.000 1.228 78 I HN 0.010 nan 8.210 nan 0.000 0.443 79 D N 2.612 123.057 120.400 0.076 0.000 2.344 79 D HA 0.052 4.690 4.640 -0.003 0.000 0.253 79 D C 0.608 176.918 176.300 0.017 0.000 1.255 79 D CA 0.406 54.440 54.000 0.056 0.000 0.894 79 D CB 1.009 41.866 40.800 0.095 0.000 1.067 79 D HN 0.840 nan 8.370 nan 0.000 0.492 80 E N 2.567 122.752 120.200 -0.026 0.000 2.204 80 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 80 E C 0.621 177.217 176.600 -0.007 0.000 0.989 80 E CA 0.701 57.060 56.400 -0.068 0.000 0.824 80 E CB 0.443 30.104 29.700 -0.065 0.000 0.756 80 E HN 0.493 nan 8.360 nan 0.000 0.477 81 D N 0.259 120.679 120.400 0.034 0.000 2.194 81 D HA -0.120 4.518 4.640 -0.003 0.000 0.204 81 D C 1.797 178.154 176.300 0.094 0.000 0.964 81 D CA 0.724 54.761 54.000 0.062 0.000 0.846 81 D CB -0.063 40.770 40.800 0.055 0.000 0.962 81 D HN 0.310 nan 8.370 nan 0.000 0.490 82 Q N 0.125 119.995 119.800 0.116 0.000 2.119 82 Q HA -0.106 4.232 4.340 -0.003 0.000 0.201 82 Q C 2.214 178.344 176.000 0.217 0.000 0.972 82 Q CA 0.489 56.391 55.803 0.166 0.000 0.847 82 Q CB -0.068 28.784 28.738 0.189 0.000 0.903 82 Q HN 0.172 nan 8.270 nan 0.000 0.433 83 L N 1.688 123.022 121.223 0.184 0.000 1.989 83 L HA -0.192 4.146 4.340 -0.003 0.000 0.211 83 L C 1.652 178.621 176.870 0.165 0.000 1.071 83 L CA 1.839 56.769 54.840 0.151 0.000 0.749 83 L CB -0.778 41.176 42.059 -0.174 0.000 0.890 83 L HN 0.137 nan 8.230 nan 0.000 0.431 84 N N 0.166 118.951 118.700 0.141 0.000 2.205 84 N HA -0.160 4.578 4.740 -0.003 0.000 0.186 84 N C 1.769 177.366 175.510 0.145 0.000 1.015 84 N CA 1.457 54.612 53.050 0.174 0.000 0.862 84 N CB -0.383 38.191 38.487 0.144 0.000 0.986 84 N HN 0.576 nan 8.380 nan 0.000 0.429 85 A N 1.028 123.933 122.820 0.143 0.000 1.841 85 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 85 A C 2.539 180.220 177.584 0.161 0.000 1.199 85 A CA 2.049 54.169 52.037 0.137 0.000 0.621 85 A CB -0.985 18.098 19.000 0.138 0.000 0.835 85 A HN 0.291 nan 8.150 nan 0.000 0.445 86 S N 0.236 116.070 115.700 0.223 0.000 2.365 86 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 86 S C 2.315 176.989 174.600 0.124 0.000 1.039 86 S CA 1.574 59.934 58.200 0.268 0.000 1.033 86 S CB -0.790 62.681 63.200 0.451 0.000 0.887 86 S HN 0.899 nan 8.310 nan 0.000 0.447 87 A N 2.341 125.224 122.820 0.104 0.000 1.903 87 A HA -0.267 4.052 4.320 -0.003 0.000 0.219 87 A C 1.856 179.458 177.584 0.030 0.000 1.191 87 A CA 2.087 54.150 52.037 0.043 0.000 0.638 87 A CB -0.931 18.128 19.000 0.098 0.000 0.823 87 A HN 0.423 nan 8.150 nan 0.000 0.451 88 D N -0.694 119.747 120.400 0.069 0.000 2.178 88 D HA -0.147 4.492 4.640 -0.003 0.000 0.201 88 D C 2.152 178.486 176.300 0.058 0.000 0.980 88 D CA 1.339 55.378 54.000 0.065 0.000 0.842 88 D CB -0.383 40.462 40.800 0.076 0.000 0.948 88 D HN 0.657 nan 8.370 nan 0.000 0.472 89 Q N 0.145 119.991 119.800 0.077 0.000 2.124 89 Q HA -0.092 4.246 4.340 -0.003 0.000 0.202 89 Q C 2.365 178.387 176.000 0.036 0.000 0.977 89 Q CA 0.830 56.684 55.803 0.085 0.000 0.850 89 Q CB 0.206 29.039 28.738 0.158 0.000 0.901 89 Q HN 0.206 nan 8.270 nan 0.000 0.429 90 V N 0.912 120.816 119.914 -0.018 0.000 2.302 90 V HA -0.222 3.896 4.120 -0.003 0.000 0.243 90 V C 2.158 178.182 176.094 -0.116 0.000 1.036 90 V CA 1.325 63.570 62.300 -0.093 0.000 1.020 90 V CB -0.495 31.224 31.823 -0.172 0.000 0.657 90 V HN 0.340 nan 8.190 nan 0.000 0.453 91 I N 0.851 121.364 120.570 -0.094 0.000 2.315 91 I HA -0.317 3.852 4.170 -0.003 0.000 0.251 91 I C 2.648 178.762 176.117 -0.005 0.000 1.125 91 I CA 1.481 62.739 61.300 -0.070 0.000 1.392 91 I CB -0.647 37.415 38.000 0.102 0.000 1.065 91 I HN 0.334 nan 8.210 nan 0.000 0.424 92 A N 1.362 124.189 122.820 0.011 0.000 1.835 92 A HA -0.185 4.133 4.320 -0.003 0.000 0.215 92 A C 2.278 179.864 177.584 0.004 0.000 1.199 92 A CA 1.459 53.513 52.037 0.027 0.000 0.615 92 A CB -0.995 18.028 19.000 0.038 0.000 0.838 92 A HN 0.343 nan 8.150 nan 0.000 0.444 93 L N -0.343 120.873 121.223 -0.013 0.000 2.051 93 L HA -0.266 4.072 4.340 -0.003 0.000 0.214 93 L C 2.528 179.364 176.870 -0.058 0.000 1.076 93 L CA 1.571 56.397 54.840 -0.024 0.000 0.758 93 L CB -0.617 41.425 42.059 -0.027 0.000 0.890 93 L HN 0.445 nan 8.230 nan 0.000 0.433 94 I N -0.405 120.094 120.570 -0.119 0.000 2.076 94 I HA -0.351 3.817 4.170 -0.003 0.000 0.237 94 I C 2.241 178.321 176.117 -0.061 0.000 1.059 94 I CA 1.590 62.788 61.300 -0.170 0.000 1.317 94 I CB -0.608 37.146 38.000 -0.411 0.000 1.037 94 I HN 0.312 nan 8.210 nan 0.000 0.398 95 D N 0.504 120.905 120.400 0.001 0.000 2.133 95 D HA -0.254 4.384 4.640 -0.003 0.000 0.195 95 D C 1.991 178.305 176.300 0.023 0.000 0.997 95 D CA 1.418 55.449 54.000 0.051 0.000 0.840 95 D CB -0.368 40.479 40.800 0.080 0.000 0.947 95 D HN 0.459 nan 8.370 nan 0.000 0.452 96 E N 0.241 120.448 120.200 0.012 0.000 2.070 96 E HA -0.227 4.121 4.350 -0.003 0.000 0.197 96 E C 2.020 178.622 176.600 0.004 0.000 1.004 96 E CA 1.048 57.454 56.400 0.011 0.000 0.805 96 E CB 0.213 29.920 29.700 0.011 0.000 0.744 96 E HN 0.126 nan 8.360 nan 0.000 0.451 97 Q N 0.172 119.967 119.800 -0.008 0.000 2.084 97 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 97 Q C 2.180 178.175 176.000 -0.008 0.000 0.978 97 Q CA 1.289 57.083 55.803 -0.015 0.000 0.844 97 Q CB -0.468 28.247 28.738 -0.038 0.000 0.898 97 Q HN 0.093 nan 8.270 nan 0.000 0.426 98 R N 0.907 121.407 120.500 -0.001 0.000 2.096 98 R HA -0.061 4.277 4.340 -0.003 0.000 0.235 98 R C 1.979 178.284 176.300 0.009 0.000 1.127 98 R CA 1.601 57.706 56.100 0.009 0.000 0.968 98 R CB -0.740 29.578 30.300 0.031 0.000 0.861 98 R HN 0.230 nan 8.270 nan 0.000 0.440 99 A N 0.837 123.664 122.820 0.012 0.000 1.877 99 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 99 A C 1.711 179.300 177.584 0.007 0.000 1.186 99 A CA 1.617 53.661 52.037 0.011 0.000 0.620 99 A CB -0.401 18.607 19.000 0.013 0.000 0.822 99 A HN 0.362 nan 8.150 nan 0.000 0.443 100 K N -0.949 119.454 120.400 0.006 0.000 2.616 100 K HA 0.106 4.424 4.320 -0.003 0.000 0.192 100 K C 1.040 177.642 176.600 0.003 0.000 1.031 100 K CA 0.523 56.813 56.287 0.005 0.000 1.004 100 K CB -0.328 32.175 32.500 0.006 0.000 0.810 100 K HN 0.753 nan 8.250 nan 0.000 0.497 101 G N 1.269 110.070 108.800 0.002 0.000 2.175 101 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.244 101 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.244 101 G C 0.188 175.085 174.900 -0.005 0.000 0.982 101 G CA -0.412 44.687 45.100 -0.001 0.000 0.641 101 G HN 0.170 nan 8.290 nan 0.000 0.527 102 I N 1.791 122.356 120.570 -0.008 0.000 2.588 102 I HA 0.496 4.664 4.170 -0.003 0.000 0.283 102 I C 1.188 177.295 176.117 -0.016 0.000 1.119 102 I CA -0.022 61.269 61.300 -0.016 0.000 1.419 102 I CB 0.697 38.681 38.000 -0.025 0.000 1.394 102 I HN 0.374 nan 8.210 nan 0.000 0.562 103 A N 4.910 127.718 122.820 -0.019 0.000 2.340 103 A HA 0.564 4.882 4.320 -0.003 0.000 0.268 103 A C 1.217 178.786 177.584 -0.024 0.000 1.100 103 A CA 0.209 52.235 52.037 -0.019 0.000 0.803 103 A CB 0.650 19.638 19.000 -0.020 0.000 1.043 103 A HN 0.944 nan 8.150 nan 0.000 0.488 104 A N 1.494 124.304 122.820 -0.015 0.000 1.848 104 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 104 A C 1.561 179.123 177.584 -0.037 0.000 1.220 104 A CA 2.343 54.371 52.037 -0.015 0.000 0.645 104 A CB -1.014 17.985 19.000 -0.003 0.000 0.842 104 A HN 0.847 nan 8.150 nan 0.000 0.451 105 E N -0.255 119.922 120.200 -0.038 0.000 2.448 105 E HA -0.134 4.214 4.350 -0.003 0.000 0.203 105 E C 1.540 178.106 176.600 -0.057 0.000 1.046 105 E CA 0.940 57.311 56.400 -0.049 0.000 0.871 105 E CB -0.237 29.434 29.700 -0.047 0.000 0.790 105 E HN 0.611 nan 8.360 nan 0.000 0.545 106 R N -0.107 120.361 120.500 -0.052 0.000 2.507 106 R HA 0.330 4.668 4.340 -0.003 0.000 0.298 106 R C -0.165 176.093 176.300 -0.069 0.000 0.999 106 R CA -0.107 55.959 56.100 -0.057 0.000 1.082 106 R CB 0.547 30.820 30.300 -0.045 0.000 1.246 106 R HN 0.118 nan 8.270 nan 0.000 0.553 107 I N 1.425 121.948 120.570 -0.078 0.000 2.404 107 I HA 0.398 4.567 4.170 -0.003 0.000 0.293 107 I C -0.365 175.684 176.117 -0.114 0.000 0.992 107 I CA -0.702 60.536 61.300 -0.104 0.000 1.149 107 I CB 1.837 39.770 38.000 -0.111 0.000 1.315 107 I HN -0.108 nan 8.210 nan 0.000 0.446 108 I N 6.573 127.064 120.570 -0.131 0.000 2.582 108 I HA 0.397 4.565 4.170 -0.003 0.000 0.292 108 I C -0.698 175.316 176.117 -0.172 0.000 1.066 108 I CA -0.637 60.592 61.300 -0.118 0.000 1.053 108 I CB 2.272 40.240 38.000 -0.054 0.000 1.241 108 I HN 0.287 nan 8.210 nan 0.000 0.421 109 L N 5.202 126.305 121.223 -0.201 0.000 2.322 109 L HA 0.854 5.192 4.340 -0.003 0.000 0.279 109 L C -0.060 176.608 176.870 -0.335 0.000 1.036 109 L CA -0.596 54.090 54.840 -0.256 0.000 0.807 109 L CB 1.614 43.511 42.059 -0.271 0.000 1.226 109 L HN 0.663 nan 8.230 nan 0.000 0.433 110 A N 1.600 124.155 122.820 -0.442 0.000 2.455 110 A HA 0.886 5.204 4.320 -0.003 0.000 0.300 110 A C -0.487 176.630 177.584 -0.778 0.000 1.040 110 A CA -0.329 51.242 52.037 -0.778 0.000 0.697 110 A CB 1.973 20.195 19.000 -1.297 0.000 1.265 110 A HN 0.798 nan 8.150 nan 0.000 0.407 111 G N 0.230 108.615 108.800 -0.691 0.000 2.753 111 G HA2 0.570 4.529 3.960 -0.003 0.000 0.297 111 G HA3 0.570 4.529 3.960 -0.003 0.000 0.297 111 G C -1.595 173.175 174.900 -0.218 0.000 1.430 111 G CA -0.463 44.389 45.100 -0.413 0.000 1.040 111 G HN 1.011 nan 8.290 nan 0.000 0.530 112 F N 2.923 122.784 119.950 -0.148 0.000 2.421 112 F HA 0.644 5.169 4.527 -0.003 0.000 0.337 112 F C 1.156 177.022 175.800 0.111 0.000 1.105 112 F CA 0.818 58.828 58.000 0.017 0.000 1.049 112 F CB 1.968 41.114 39.000 0.243 0.000 1.139 112 F HN 0.952 nan 8.300 nan 0.000 0.479 113 S N 2.891 118.164 115.700 -0.711 0.000 4.137 113 S HA -0.464 4.005 4.470 -0.003 0.000 0.550 113 S C 1.704 176.343 174.600 0.066 0.000 1.887 113 S CA 2.013 60.035 58.200 -0.297 0.000 4.230 113 S CB -1.687 61.359 63.200 -0.256 0.000 0.378 113 S HN 0.997 nan 8.310 nan 0.000 0.490 114 Q N 0.840 120.752 119.800 0.186 0.000 2.096 114 Q HA -0.080 4.258 4.340 -0.003 0.000 0.204 114 Q C 2.267 178.335 176.000 0.114 0.000 0.982 114 Q CA 2.121 58.053 55.803 0.216 0.000 0.850 114 Q CB -1.130 27.708 28.738 0.167 0.000 0.901 114 Q HN 0.804 nan 8.270 nan 0.000 0.422 115 G N -0.286 108.549 108.800 0.058 0.000 2.442 115 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.219 115 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.219 115 G C 1.284 176.023 174.900 -0.267 0.000 1.141 115 G CA 0.747 45.682 45.100 -0.275 0.000 0.763 115 G HN 0.538 nan 8.290 nan 0.000 0.554 116 G N 0.954 109.661 108.800 -0.155 0.000 2.432 116 G HA2 0.075 4.033 3.960 -0.003 0.000 0.219 116 G HA3 0.075 4.033 3.960 -0.003 0.000 0.219 116 G C 2.016 176.819 174.900 -0.162 0.000 1.135 116 G CA 1.446 46.441 45.100 -0.174 0.000 0.767 116 G HN 0.636 nan 8.290 nan 0.000 0.550 117 A N 0.358 123.091 122.820 -0.146 0.000 1.877 117 A HA 0.032 4.350 4.320 -0.003 0.000 0.216 117 A C 2.594 180.093 177.584 -0.142 0.000 1.186 117 A CA 1.876 53.775 52.037 -0.230 0.000 0.620 117 A CB -0.739 18.110 19.000 -0.252 0.000 0.822 117 A HN 0.265 nan 8.150 nan 0.000 0.443 118 V N 0.366 120.212 119.914 -0.115 0.000 2.392 118 V HA -0.260 3.858 4.120 -0.003 0.000 0.249 118 V C 2.670 178.672 176.094 -0.153 0.000 1.059 118 V CA 2.127 64.342 62.300 -0.140 0.000 1.051 118 V CB -0.953 30.630 31.823 -0.400 0.000 0.658 118 V HN 0.604 nan 8.190 nan 0.000 0.455 119 V N -2.733 117.054 119.914 -0.211 0.000 2.535 119 V HA -0.038 4.081 4.120 -0.003 0.000 0.246 119 V C 2.187 178.223 176.094 -0.098 0.000 1.045 119 V CA 1.098 63.278 62.300 -0.201 0.000 1.058 119 V CB -0.683 30.979 31.823 -0.269 0.000 0.689 119 V HN 0.386 nan 8.190 nan 0.000 0.461 120 L N 0.080 121.288 121.223 -0.025 0.000 1.989 120 L HA -0.228 4.110 4.340 -0.003 0.000 0.211 120 L C 2.921 179.998 176.870 0.345 0.000 1.071 120 L CA 2.623 57.578 54.840 0.190 0.000 0.749 120 L CB -0.989 41.107 42.059 0.062 0.000 0.890 120 L HN 0.505 nan 8.230 nan 0.000 0.431 121 H N -0.536 118.597 119.070 0.104 0.000 2.319 121 H HA -0.196 4.358 4.556 -0.003 0.000 0.297 121 H C 2.123 177.523 175.328 0.120 0.000 1.097 121 H CA 1.999 58.151 56.048 0.174 0.000 1.285 121 H CB 0.262 30.033 29.762 0.016 0.000 1.368 121 H HN 0.303 nan 8.280 nan 0.000 0.495 122 T N 0.516 115.050 114.554 -0.033 0.000 2.684 122 T HA -0.161 4.187 4.350 -0.003 0.000 0.267 122 T C 2.170 176.788 174.700 -0.137 0.000 1.036 122 T CA 1.404 63.425 62.100 -0.132 0.000 1.148 122 T CB -0.528 68.247 68.868 -0.155 0.000 0.863 122 T HN 0.522 nan 8.240 nan 0.000 0.436 123 A N 0.532 123.217 122.820 -0.225 0.000 1.897 123 A HA 0.105 4.423 4.320 -0.003 0.000 0.215 123 A C 1.648 178.947 177.584 -0.475 0.000 1.181 123 A CA 1.180 52.941 52.037 -0.459 0.000 0.620 123 A CB -0.577 17.943 19.000 -0.800 0.000 0.821 123 A HN 0.514 nan 8.150 nan 0.000 0.443 124 F N -1.489 118.538 119.950 0.127 0.000 2.695 124 F HA 0.283 4.808 4.527 -0.003 0.000 0.303 124 F C 2.157 177.950 175.800 -0.012 0.000 1.091 124 F CA 0.004 58.059 58.000 0.092 0.000 1.300 124 F CB 0.434 39.395 39.000 -0.065 0.000 1.071 124 F HN 0.034 nan 8.300 nan 0.000 0.578 125 R N -0.943 119.591 120.500 0.058 0.000 2.302 125 R HA 0.298 4.636 4.340 -0.003 0.000 0.187 125 R C 1.981 178.183 176.300 -0.162 0.000 0.904 125 R CA 0.173 56.222 56.100 -0.085 0.000 1.105 125 R CB -0.022 30.186 30.300 -0.153 0.000 1.239 125 R HN 0.142 nan 8.270 nan 0.000 0.620 126 R N -0.407 119.956 120.500 -0.228 0.000 2.056 126 R HA 0.141 4.480 4.340 -0.003 0.000 0.215 126 R C 0.051 176.370 176.300 0.032 0.000 1.205 126 R CA 0.011 56.044 56.100 -0.112 0.000 1.020 126 R CB -0.013 30.200 30.300 -0.145 0.000 0.911 126 R HN -0.079 nan 8.270 nan 0.000 0.451 127 Y N 0.925 121.176 120.300 -0.082 0.000 2.717 127 Y HA -0.090 4.458 4.550 -0.003 0.000 0.330 127 Y C 0.816 176.755 175.900 0.065 0.000 1.217 127 Y CA 0.050 58.124 58.100 -0.044 0.000 1.506 127 Y CB 1.083 39.482 38.460 -0.102 0.000 1.268 127 Y HN 0.221 nan 8.280 nan 0.000 0.561 128 A N 4.405 127.031 122.820 -0.323 0.000 1.984 128 A HA 0.033 4.351 4.320 -0.003 0.000 0.214 128 A C 0.771 178.242 177.584 -0.189 0.000 1.173 128 A CA 0.342 52.286 52.037 -0.155 0.000 0.673 128 A CB -0.181 18.708 19.000 -0.185 0.000 0.830 128 A HN 0.808 nan 8.150 nan 0.000 0.453 129 Q N 0.394 119.823 119.800 -0.618 0.000 2.260 129 Q HA 0.342 4.680 4.340 -0.003 0.000 0.238 129 Q C -2.452 173.436 176.000 -0.186 0.000 0.948 129 Q CA -2.280 53.310 55.803 -0.355 0.000 0.895 129 Q CB 0.969 29.499 28.738 -0.346 0.000 1.218 129 Q HN 0.263 nan 8.270 nan 0.000 0.470 130 P HA 0.019 nan 4.420 nan 0.000 0.272 130 P C -1.085 176.190 177.300 -0.042 0.000 1.223 130 P CA 0.058 63.071 63.100 -0.145 0.000 0.784 130 P CB 0.780 32.420 31.700 -0.099 0.000 0.923 131 L N 1.452 122.615 121.223 -0.101 0.000 2.271 131 L HA 0.441 4.780 4.340 -0.003 0.000 0.265 131 L C 1.879 178.701 176.870 -0.079 0.000 1.013 131 L CA -0.281 54.501 54.840 -0.097 0.000 0.820 131 L CB 0.654 42.609 42.059 -0.173 0.000 1.352 131 L HN 0.552 nan 8.230 nan 0.000 0.443 132 G N -1.103 107.654 108.800 -0.073 0.000 2.777 132 G HA2 0.439 4.397 3.960 -0.003 0.000 0.211 132 G HA3 0.439 4.397 3.960 -0.003 0.000 0.211 132 G C 0.454 175.343 174.900 -0.018 0.000 1.149 132 G CA 0.727 45.794 45.100 -0.055 0.000 0.785 132 G HN 0.903 nan 8.290 nan 0.000 0.536 133 G N -1.943 106.863 108.800 0.009 0.000 2.320 133 G HA2 0.445 4.403 3.960 -0.003 0.000 0.297 133 G HA3 0.445 4.403 3.960 -0.003 0.000 0.297 133 G C -2.114 172.825 174.900 0.065 0.000 1.344 133 G CA -0.123 45.068 45.100 0.151 0.000 0.851 133 G HN 0.680 nan 8.290 nan 0.000 0.567 134 V N -0.124 119.847 119.914 0.094 0.000 2.969 134 V HA 0.650 4.768 4.120 -0.003 0.000 0.304 134 V C -0.606 175.318 176.094 -0.284 0.000 1.192 134 V CA -0.650 61.585 62.300 -0.108 0.000 0.962 134 V CB 1.947 33.722 31.823 -0.081 0.000 1.045 134 V HN 0.772 nan 8.190 nan 0.000 0.428 135 L N 3.312 124.299 121.223 -0.392 0.000 2.343 135 L HA 0.824 5.163 4.340 -0.003 0.000 0.278 135 L C 0.135 176.730 176.870 -0.459 0.000 0.996 135 L CA -0.600 53.920 54.840 -0.533 0.000 0.831 135 L CB 1.883 43.577 42.059 -0.607 0.000 1.232 135 L HN 0.802 nan 8.230 nan 0.000 0.413 136 A N 5.677 128.270 122.820 -0.379 0.000 2.322 136 A HA 0.551 4.869 4.320 -0.003 0.000 0.327 136 A C -0.489 177.005 177.584 -0.150 0.000 1.394 136 A CA -0.428 51.478 52.037 -0.218 0.000 0.921 136 A CB 0.286 19.242 19.000 -0.074 0.000 1.153 136 A HN 0.563 nan 8.150 nan 0.000 0.523 137 L N 2.515 123.651 121.223 -0.144 0.000 2.259 137 L HA 0.229 4.567 4.340 -0.003 0.000 0.288 137 L C 0.388 177.162 176.870 -0.160 0.000 1.051 137 L CA 0.093 54.914 54.840 -0.031 0.000 0.824 137 L CB 0.364 42.539 42.059 0.194 0.000 1.206 137 L HN 0.906 nan 8.230 nan 0.000 0.429 138 S N 1.756 117.270 115.700 -0.311 0.000 3.484 138 S HA -0.154 4.314 4.470 -0.003 0.000 0.384 138 S C 0.538 174.946 174.600 -0.319 0.000 0.932 138 S CA 1.062 58.811 58.200 -0.751 0.000 1.293 138 S CB -0.907 61.849 63.200 -0.740 0.000 0.919 138 S HN 0.966 nan 8.310 nan 0.000 0.540 139 T N -1.389 113.210 114.554 0.075 0.000 2.591 139 T HA 0.888 5.236 4.350 -0.003 0.000 0.274 139 T C -0.740 174.231 174.700 0.451 0.000 0.945 139 T CA -0.349 61.905 62.100 0.256 0.000 1.087 139 T CB 1.550 70.471 68.868 0.089 0.000 1.416 139 T HN 0.949 nan 8.240 nan 0.000 0.514 140 Y N -1.685 118.657 120.300 0.070 0.000 2.725 140 Y HA 0.828 5.376 4.550 -0.003 0.000 0.333 140 Y C -1.348 174.475 175.900 -0.127 0.000 1.242 140 Y CA -1.998 56.108 58.100 0.010 0.000 1.059 140 Y CB 1.012 39.489 38.460 0.029 0.000 1.306 140 Y HN 0.996 nan 8.280 nan 0.000 0.454 141 A N 2.543 125.085 122.820 -0.463 0.000 2.802 141 A HA 0.503 4.822 4.320 -0.003 0.000 0.344 141 A C -2.170 175.073 177.584 -0.568 0.000 1.215 141 A CA -1.591 49.951 52.037 -0.826 0.000 0.821 141 A CB -0.034 18.015 19.000 -1.586 0.000 1.099 141 A HN 0.609 nan 8.150 nan 0.000 0.479 142 P HA -0.173 nan 4.420 nan 0.000 0.220 142 P C 1.009 178.194 177.300 -0.192 0.000 1.144 142 P CA 1.971 64.903 63.100 -0.280 0.000 0.800 142 P CB -0.063 31.421 31.700 -0.360 0.000 0.772 143 T N -6.211 108.214 114.554 -0.215 0.000 3.176 143 T HA 0.210 4.558 4.350 -0.003 0.000 0.263 143 T C 0.879 175.796 174.700 0.362 0.000 1.021 143 T CA -0.352 61.751 62.100 0.006 0.000 0.905 143 T CB -0.706 68.097 68.868 -0.108 0.000 1.057 143 T HN -0.210 nan 8.240 nan 0.000 0.558 144 F N 3.005 122.952 119.950 -0.005 0.000 2.789 144 F HA 0.166 4.691 4.527 -0.003 0.000 0.300 144 F C 1.911 177.712 175.800 0.001 0.000 1.132 144 F CA -1.150 56.859 58.000 0.014 0.000 1.404 144 F CB -0.263 38.740 39.000 0.006 0.000 1.114 144 F HN 0.343 nan 8.300 nan 0.000 0.584 145 D N -0.331 120.174 120.400 0.176 0.000 2.158 145 D HA -0.195 4.443 4.640 -0.003 0.000 0.197 145 D C -0.089 176.246 176.300 0.058 0.000 0.995 145 D CA 1.073 55.127 54.000 0.089 0.000 0.846 145 D CB -0.651 40.185 40.800 0.060 0.000 0.941 145 D HN 0.160 nan 8.370 nan 0.000 0.456 146 D N 0.623 121.063 120.400 0.067 0.000 2.411 146 D HA 0.426 5.064 4.640 -0.003 0.000 0.225 146 D C -0.462 175.835 176.300 -0.005 0.000 1.156 146 D CA -0.312 53.706 54.000 0.031 0.000 0.874 146 D CB 1.404 42.230 40.800 0.043 0.000 1.034 146 D HN 0.114 nan 8.370 nan 0.000 0.502 147 L N 1.505 122.694 121.223 -0.056 0.000 2.543 147 L HA 0.516 4.854 4.340 -0.003 0.000 0.265 147 L C -1.223 175.576 176.870 -0.117 0.000 0.945 147 L CA -0.289 54.470 54.840 -0.134 0.000 0.869 147 L CB 2.006 43.919 42.059 -0.244 0.000 1.294 147 L HN 0.364 nan 8.230 nan 0.000 0.405 148 A N 5.714 128.463 122.820 -0.117 0.000 3.453 148 A HA 0.465 4.783 4.320 -0.003 0.000 0.262 148 A C -0.582 176.939 177.584 -0.105 0.000 1.026 148 A CA -0.450 51.528 52.037 -0.097 0.000 0.938 148 A CB -0.109 18.847 19.000 -0.073 0.000 1.246 148 A HN 0.560 nan 8.150 nan 0.000 0.546 149 L N 1.394 122.549 121.223 -0.113 0.000 2.593 149 L HA 0.042 4.380 4.340 -0.003 0.000 0.287 149 L C 0.670 177.500 176.870 -0.065 0.000 1.243 149 L CA 0.195 54.985 54.840 -0.084 0.000 0.890 149 L CB -0.037 42.002 42.059 -0.033 0.000 1.134 149 L HN 0.756 nan 8.230 nan 0.000 0.502 150 D N 0.573 120.923 120.400 -0.084 0.000 2.387 150 D HA 0.061 4.699 4.640 -0.003 0.000 0.251 150 D C 0.744 177.065 176.300 0.036 0.000 1.141 150 D CA -0.667 53.307 54.000 -0.042 0.000 0.987 150 D CB 0.678 41.432 40.800 -0.076 0.000 1.116 150 D HN 0.416 nan 8.370 nan 0.000 0.491 151 E N -0.290 119.929 120.200 0.030 0.000 2.187 151 E HA -0.271 4.078 4.350 -0.003 0.000 0.199 151 E C 1.885 178.532 176.600 0.077 0.000 1.004 151 E CA 1.496 57.921 56.400 0.042 0.000 0.813 151 E CB -0.148 29.566 29.700 0.022 0.000 0.736 151 E HN 0.609 nan 8.360 nan 0.000 0.468 152 R N -0.944 119.629 120.500 0.121 0.000 2.073 152 R HA -0.114 4.224 4.340 -0.003 0.000 0.229 152 R C 1.646 178.041 176.300 0.157 0.000 1.120 152 R CA 1.452 57.632 56.100 0.134 0.000 0.967 152 R CB -0.417 29.971 30.300 0.148 0.000 0.862 152 R HN 0.249 nan 8.270 nan 0.000 0.436 153 H N 0.416 119.522 119.070 0.061 0.000 2.561 153 H HA 0.054 4.608 4.556 -0.003 0.000 0.278 153 H C 1.232 176.695 175.328 0.225 0.000 1.014 153 H CA 1.042 57.176 56.048 0.144 0.000 1.211 153 H CB 0.214 30.080 29.762 0.173 0.000 1.365 153 H HN 0.304 nan 8.280 nan 0.000 0.594 154 K N 0.090 120.618 120.400 0.213 0.000 2.361 154 K HA 0.082 4.400 4.320 -0.003 0.000 0.196 154 K C 1.530 178.198 176.600 0.114 0.000 1.039 154 K CA 0.213 56.579 56.287 0.131 0.000 1.001 154 K CB 0.320 32.856 32.500 0.061 0.000 0.795 154 K HN 0.155 nan 8.250 nan 0.000 0.495 155 R N 0.934 121.493 120.500 0.097 0.000 2.339 155 R HA 0.105 4.443 4.340 -0.003 0.000 0.199 155 R C 0.219 176.563 176.300 0.072 0.000 1.018 155 R CA 0.338 56.474 56.100 0.061 0.000 1.036 155 R CB -0.097 30.221 30.300 0.030 0.000 0.899 155 R HN 0.115 nan 8.270 nan 0.000 0.473 156 I N 3.719 124.371 120.570 0.136 0.000 2.308 156 I HA 0.158 4.327 4.170 -0.003 0.000 0.293 156 I C -1.981 174.276 176.117 0.232 0.000 1.078 156 I CA -2.262 59.130 61.300 0.153 0.000 1.292 156 I CB 0.804 38.899 38.000 0.159 0.000 1.423 156 I HN -0.201 nan 8.210 nan 0.000 0.493 157 P HA 0.228 nan 4.420 nan 0.000 0.275 157 P C -0.739 176.800 177.300 0.398 0.000 1.228 157 P CA -0.098 63.167 63.100 0.276 0.000 0.786 157 P CB 1.827 33.652 31.700 0.208 0.000 0.927 158 V N 2.712 122.820 119.914 0.323 0.000 2.925 158 V HA 0.428 4.546 4.120 -0.003 0.000 0.311 158 V C -0.468 175.496 176.094 -0.217 0.000 1.104 158 V CA -0.767 61.559 62.300 0.044 0.000 0.954 158 V CB 2.152 33.964 31.823 -0.018 0.000 1.022 158 V HN 0.415 nan 8.190 nan 0.000 0.427 159 L N 3.622 124.441 121.223 -0.674 0.000 2.404 159 L HA 0.619 4.958 4.340 -0.003 0.000 0.272 159 L C -0.740 175.769 176.870 -0.601 0.000 0.980 159 L CA 0.010 54.417 54.840 -0.722 0.000 0.836 159 L CB 1.359 42.617 42.059 -1.334 0.000 1.238 159 L HN 0.694 nan 8.230 nan 0.000 0.408 160 H N 6.093 125.092 119.070 -0.119 0.000 2.458 160 H HA 0.624 5.178 4.556 -0.003 0.000 0.330 160 H C -0.978 174.152 175.328 -0.330 0.000 1.111 160 H CA -0.497 55.506 56.048 -0.075 0.000 1.245 160 H CB 1.840 31.773 29.762 0.285 0.000 1.456 160 H HN 0.518 nan 8.280 nan 0.000 0.488 161 L N 2.381 123.498 121.223 -0.176 0.000 2.388 161 L HA 0.457 4.795 4.340 -0.003 0.000 0.264 161 L C -0.568 176.227 176.870 -0.125 0.000 0.998 161 L CA -0.508 54.227 54.840 -0.175 0.000 0.817 161 L CB 2.499 44.596 42.059 0.064 0.000 1.338 161 L HN 0.631 nan 8.230 nan 0.000 0.414 162 H N -0.364 118.609 119.070 -0.162 0.000 3.042 162 H HA 0.593 5.147 4.556 -0.003 0.000 0.346 162 H C -0.558 174.861 175.328 0.152 0.000 1.294 162 H CA -0.401 55.648 56.048 0.001 0.000 1.141 162 H CB 2.157 31.905 29.762 -0.023 0.000 1.872 162 H HN 0.720 nan 8.280 nan 0.000 0.541 163 G N 0.362 109.368 108.800 0.343 0.000 2.348 163 G HA2 0.319 4.277 3.960 -0.003 0.000 0.312 163 G HA3 0.319 4.277 3.960 -0.003 0.000 0.312 163 G C 0.236 175.330 174.900 0.324 0.000 1.126 163 G CA -0.278 45.006 45.100 0.306 0.000 0.865 163 G HN 0.614 nan 8.290 nan 0.000 0.474 164 S N 1.239 117.074 115.700 0.225 0.000 2.406 164 S HA -0.095 4.373 4.470 -0.003 0.000 0.228 164 S C 1.872 176.557 174.600 0.142 0.000 1.020 164 S CA 0.803 59.105 58.200 0.170 0.000 0.965 164 S CB 0.058 63.333 63.200 0.124 0.000 0.798 164 S HN 0.619 nan 8.310 nan 0.000 0.488 165 Q N 1.306 121.192 119.800 0.143 0.000 2.280 165 Q HA 0.209 4.547 4.340 -0.003 0.000 0.202 165 Q C -0.258 175.822 176.000 0.134 0.000 0.903 165 Q CA 0.019 55.890 55.803 0.114 0.000 0.948 165 Q CB -0.519 28.276 28.738 0.095 0.000 1.058 165 Q HN 0.405 nan 8.270 nan 0.000 0.493 166 D N 3.133 123.649 120.400 0.194 0.000 2.389 166 D HA -0.064 4.574 4.640 -0.003 0.000 0.263 166 D C 0.027 176.413 176.300 0.143 0.000 1.255 166 D CA 0.288 54.426 54.000 0.229 0.000 0.914 166 D CB 0.637 41.663 40.800 0.378 0.000 1.116 166 D HN 0.179 nan 8.370 nan 0.000 0.502 167 D N 2.805 123.258 120.400 0.088 0.000 2.525 167 D HA 0.014 4.652 4.640 -0.003 0.000 0.229 167 D C 0.818 177.087 176.300 -0.052 0.000 1.202 167 D CA -0.201 53.808 54.000 0.013 0.000 0.828 167 D CB 0.458 41.259 40.800 0.002 0.000 1.008 167 D HN 0.202 nan 8.370 nan 0.000 0.493 168 V N -1.030 118.843 119.914 -0.069 0.000 3.229 168 V HA 0.132 4.250 4.120 -0.003 0.000 0.239 168 V C 0.337 176.328 176.094 -0.171 0.000 1.390 168 V CA 0.067 62.233 62.300 -0.223 0.000 1.231 168 V CB 1.561 33.036 31.823 -0.580 0.000 1.025 168 V HN 0.051 nan 8.190 nan 0.000 0.461 169 V N 1.977 121.884 119.914 -0.012 0.000 2.419 169 V HA 0.388 4.506 4.120 -0.003 0.000 0.287 169 V C -0.853 175.342 176.094 0.168 0.000 1.017 169 V CA -0.678 61.668 62.300 0.077 0.000 0.844 169 V CB 1.550 33.515 31.823 0.237 0.000 1.011 169 V HN 0.345 nan 8.190 nan 0.000 0.429 170 D N 6.954 127.371 120.400 0.028 0.000 2.472 170 D HA 0.053 4.691 4.640 -0.003 0.000 0.248 170 D C -1.462 174.801 176.300 -0.061 0.000 1.174 170 D CA -1.067 52.932 54.000 -0.001 0.000 0.883 170 D CB 2.073 42.851 40.800 -0.037 0.000 1.149 170 D HN 0.214 nan 8.370 nan 0.000 0.488 171 P HA -0.187 nan 4.420 nan 0.000 0.217 171 P C 0.868 178.032 177.300 -0.226 0.000 1.148 171 P CA 1.643 64.520 63.100 -0.373 0.000 0.834 171 P CB 0.220 31.861 31.700 -0.097 0.000 0.783 172 A N -0.724 122.016 122.820 -0.134 0.000 1.858 172 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 172 A C 2.190 179.724 177.584 -0.083 0.000 1.190 172 A CA 1.382 53.349 52.037 -0.118 0.000 0.617 172 A CB -1.590 17.360 19.000 -0.083 0.000 0.827 172 A HN 0.121 nan 8.150 nan 0.000 0.443 173 L N -0.598 120.601 121.223 -0.039 0.000 2.191 173 L HA -0.141 4.197 4.340 -0.003 0.000 0.212 173 L C 2.717 179.638 176.870 0.084 0.000 1.103 173 L CA 0.884 55.744 54.840 0.034 0.000 0.769 173 L CB -0.624 41.464 42.059 0.049 0.000 0.908 173 L HN 0.539 nan 8.230 nan 0.000 0.438 174 G N -0.360 108.463 108.800 0.038 0.000 2.414 174 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.215 174 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.215 174 G C 1.682 176.697 174.900 0.193 0.000 1.188 174 G CA 0.516 45.715 45.100 0.165 0.000 0.783 174 G HN 0.176 nan 8.290 nan 0.000 0.537 175 R N 0.912 121.363 120.500 -0.083 0.000 2.081 175 R HA 0.102 4.440 4.340 -0.003 0.000 0.235 175 R C 2.836 179.008 176.300 -0.214 0.000 1.131 175 R CA 1.655 57.465 56.100 -0.484 0.000 0.960 175 R CB -0.796 29.046 30.300 -0.763 0.000 0.856 175 R HN 0.251 nan 8.270 nan 0.000 0.436 176 A N 0.486 123.236 122.820 -0.118 0.000 1.896 176 A HA -0.281 4.037 4.320 -0.003 0.000 0.220 176 A C 2.407 179.997 177.584 0.010 0.000 1.206 176 A CA 2.479 54.490 52.037 -0.044 0.000 0.647 176 A CB -1.439 17.558 19.000 -0.006 0.000 0.828 176 A HN 0.522 nan 8.150 nan 0.000 0.455 177 A N -1.435 121.402 122.820 0.030 0.000 1.908 177 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 177 A C 2.154 179.742 177.584 0.006 0.000 1.181 177 A CA 2.075 54.149 52.037 0.061 0.000 0.627 177 A CB -0.949 18.071 19.000 0.032 0.000 0.818 177 A HN 0.833 nan 8.150 nan 0.000 0.445 178 H N 0.408 119.239 119.070 -0.398 0.000 2.270 178 H HA -0.134 4.420 4.556 -0.003 0.000 0.299 178 H C 1.375 176.568 175.328 -0.225 0.000 1.077 178 H CA 1.957 57.610 56.048 -0.657 0.000 1.294 178 H CB -0.432 28.970 29.762 -0.601 0.000 1.371 178 H HN 0.393 nan 8.280 nan 0.000 0.491 179 D N 0.803 121.293 120.400 0.150 0.000 2.182 179 D HA -0.109 4.529 4.640 -0.003 0.000 0.201 179 D C 2.243 178.541 176.300 -0.003 0.000 0.986 179 D CA 1.211 55.264 54.000 0.088 0.000 0.847 179 D CB -0.442 40.354 40.800 -0.007 0.000 0.942 179 D HN 0.510 nan 8.370 nan 0.000 0.467 180 A N 0.913 123.743 122.820 0.015 0.000 1.858 180 A HA -0.145 4.174 4.320 -0.003 0.000 0.216 180 A C 2.430 179.965 177.584 -0.082 0.000 1.190 180 A CA 1.049 53.098 52.037 0.019 0.000 0.617 180 A CB -0.860 18.250 19.000 0.183 0.000 0.827 180 A HN 0.197 nan 8.150 nan 0.000 0.443 181 L N -0.925 120.233 121.223 -0.108 0.000 2.056 181 L HA -0.228 4.110 4.340 -0.003 0.000 0.207 181 L C 2.892 179.638 176.870 -0.206 0.000 1.078 181 L CA 1.743 56.422 54.840 -0.268 0.000 0.749 181 L CB -0.568 41.314 42.059 -0.295 0.000 0.901 181 L HN 0.625 nan 8.230 nan 0.000 0.433 182 Q N 0.485 120.179 119.800 -0.177 0.000 2.030 182 Q HA -0.263 4.075 4.340 -0.003 0.000 0.204 182 Q C 2.256 178.203 176.000 -0.089 0.000 0.986 182 Q CA 2.124 57.842 55.803 -0.142 0.000 0.843 182 Q CB -0.203 28.456 28.738 -0.132 0.000 0.904 182 Q HN 0.488 nan 8.270 nan 0.000 0.420 183 A N 0.314 123.089 122.820 -0.076 0.000 2.139 183 A HA -0.180 4.138 4.320 -0.003 0.000 0.221 183 A C 1.610 179.152 177.584 -0.070 0.000 1.159 183 A CA 1.425 53.426 52.037 -0.060 0.000 0.662 183 A CB -0.259 18.711 19.000 -0.050 0.000 0.796 183 A HN 0.515 nan 8.150 nan 0.000 0.463 184 Q N -1.104 118.636 119.800 -0.099 0.000 2.220 184 Q HA 0.244 4.583 4.340 -0.003 0.000 0.205 184 Q C 0.657 176.611 176.000 -0.077 0.000 0.865 184 Q CA 0.449 56.193 55.803 -0.098 0.000 0.960 184 Q CB 0.139 28.788 28.738 -0.148 0.000 1.097 184 Q HN 0.890 nan 8.270 nan 0.000 0.493 185 G N 1.103 109.864 108.800 -0.065 0.000 2.385 185 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.294 185 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.294 185 G C -0.360 174.518 174.900 -0.037 0.000 1.070 185 G CA -0.019 45.057 45.100 -0.041 0.000 1.172 185 G HN 0.176 nan 8.290 nan 0.000 0.516 186 V N 0.932 120.812 119.914 -0.058 0.000 2.487 186 V HA 0.405 4.523 4.120 -0.003 0.000 0.298 186 V C 0.664 176.755 176.094 -0.006 0.000 1.028 186 V CA -0.825 61.453 62.300 -0.037 0.000 0.860 186 V CB 1.983 33.728 31.823 -0.129 0.000 0.991 186 V HN 0.631 nan 8.190 nan 0.000 0.427 187 E N 4.325 124.553 120.200 0.046 0.000 2.498 187 E HA 0.270 4.618 4.350 -0.003 0.000 0.252 187 E C -0.603 176.059 176.600 0.103 0.000 1.025 187 E CA -0.026 56.419 56.400 0.075 0.000 0.938 187 E CB 0.772 30.529 29.700 0.096 0.000 0.947 187 E HN 0.645 nan 8.360 nan 0.000 0.478 188 V N 1.198 121.157 119.914 0.075 0.000 3.102 188 V HA 0.936 5.055 4.120 -0.003 0.000 0.312 188 V C -0.017 176.174 176.094 0.161 0.000 1.135 188 V CA -0.346 62.004 62.300 0.083 0.000 1.022 188 V CB 1.882 33.662 31.823 -0.072 0.000 1.056 188 V HN 0.615 nan 8.190 nan 0.000 0.436 189 G N 0.906 109.826 108.800 0.200 0.000 2.533 189 G HA2 0.637 4.596 3.960 -0.003 0.000 0.304 189 G HA3 0.637 4.596 3.960 -0.003 0.000 0.304 189 G C -1.912 173.174 174.900 0.311 0.000 1.263 189 G CA -0.660 44.551 45.100 0.186 0.000 0.964 189 G HN 1.082 nan 8.290 nan 0.000 0.479 190 W N 1.385 122.644 121.300 -0.068 0.000 2.915 190 W HA 0.673 5.331 4.660 -0.003 0.000 0.337 190 W C -1.719 174.600 176.519 -0.333 0.000 1.102 190 W CA -0.661 56.629 57.345 -0.091 0.000 1.224 190 W CB 1.883 31.270 29.460 -0.123 0.000 1.416 190 W HN 0.690 nan 8.180 nan 0.000 0.503 191 H N 2.924 121.453 119.070 -0.901 0.000 3.128 191 H HA 0.155 4.709 4.556 -0.003 0.000 0.336 191 H C -1.122 173.576 175.328 -1.051 0.000 1.026 191 H CA -0.709 54.898 56.048 -0.734 0.000 1.376 191 H CB 1.966 31.508 29.762 -0.367 0.000 1.882 191 H HN 0.323 nan 8.280 nan 0.000 0.479 192 D N 1.418 121.398 120.400 -0.702 0.000 2.350 192 D HA 0.503 5.141 4.640 -0.003 0.000 0.238 192 D C -1.076 174.830 176.300 -0.656 0.000 0.989 192 D CA -0.581 53.157 54.000 -0.437 0.000 0.921 192 D CB 1.808 42.657 40.800 0.081 0.000 1.297 192 D HN 0.259 nan 8.370 nan 0.000 0.490 193 Y N -1.871 118.457 120.300 0.048 0.000 2.588 193 Y HA 0.426 4.974 4.550 -0.003 0.000 0.343 193 Y C -2.397 173.537 175.900 0.055 0.000 1.065 193 Y CA -2.727 55.394 58.100 0.035 0.000 1.038 193 Y CB 2.068 40.530 38.460 0.003 0.000 1.297 193 Y HN 0.244 nan 8.280 nan 0.000 0.467 194 P HA 0.155 nan 4.420 nan 0.000 0.268 194 P C -0.874 176.502 177.300 0.127 0.000 1.485 194 P CA 0.478 63.656 63.100 0.131 0.000 1.102 194 P CB -0.122 31.634 31.700 0.093 0.000 1.501 195 M N 0.918 120.601 119.600 0.139 0.000 3.069 195 M HA 0.691 5.169 4.480 -0.003 0.000 0.274 195 M C -0.898 175.486 176.300 0.139 0.000 1.146 195 M CA -0.848 54.521 55.300 0.116 0.000 0.807 195 M CB 0.948 33.607 32.600 0.098 0.000 1.621 195 M HN 0.062 nan 8.290 nan 0.000 0.521 196 G N -0.939 107.940 108.800 0.131 0.000 2.857 196 G HA2 0.458 4.416 3.960 -0.003 0.000 0.217 196 G HA3 0.458 4.416 3.960 -0.003 0.000 0.217 196 G C -1.271 173.761 174.900 0.220 0.000 1.357 196 G CA -0.535 44.666 45.100 0.169 0.000 1.033 196 G HN 0.895 nan 8.290 nan 0.000 0.571 197 H N 1.171 120.330 119.070 0.149 0.000 3.524 197 H HA 0.283 4.837 4.556 -0.003 0.000 0.242 197 H C 0.474 175.994 175.328 0.320 0.000 1.328 197 H CA 0.859 57.045 56.048 0.230 0.000 1.534 197 H CB -0.729 29.149 29.762 0.194 0.000 1.689 197 H HN 0.569 nan 8.280 nan 0.000 0.537 198 E N 0.419 120.746 120.200 0.211 0.000 2.402 198 E HA 0.448 4.796 4.350 -0.003 0.000 0.270 198 E C -1.720 174.891 176.600 0.018 0.000 1.131 198 E CA -1.100 55.336 56.400 0.059 0.000 0.884 198 E CB 0.942 30.659 29.700 0.028 0.000 1.564 198 E HN 0.098 nan 8.360 nan 0.000 0.456 199 V N 0.932 120.784 119.914 -0.103 0.000 2.815 199 V HA 0.673 4.791 4.120 -0.003 0.000 0.314 199 V C -0.512 175.504 176.094 -0.130 0.000 1.064 199 V CA -0.136 62.110 62.300 -0.090 0.000 0.952 199 V CB 1.767 33.538 31.823 -0.087 0.000 1.020 199 V HN 0.803 nan 8.190 nan 0.000 0.439 200 S N 2.545 118.127 115.700 -0.196 0.000 2.570 200 S HA 0.510 4.978 4.470 -0.003 0.000 0.286 200 S C 0.259 174.711 174.600 -0.247 0.000 1.099 200 S CA -0.591 57.475 58.200 -0.222 0.000 0.913 200 S CB 1.813 64.846 63.200 -0.278 0.000 1.085 200 S HN 0.578 nan 8.310 nan 0.000 0.480 201 L N 1.415 122.509 121.223 -0.215 0.000 2.043 201 L HA -0.035 4.303 4.340 -0.003 0.000 0.212 201 L C 2.434 179.009 176.870 -0.493 0.000 1.075 201 L CA 2.160 56.845 54.840 -0.259 0.000 0.752 201 L CB -0.842 41.087 42.059 -0.215 0.000 0.891 201 L HN 1.013 nan 8.230 nan 0.000 0.432 202 E N -0.579 119.352 120.200 -0.450 0.000 2.077 202 E HA -0.302 4.046 4.350 -0.003 0.000 0.193 202 E C 2.090 178.495 176.600 -0.326 0.000 0.989 202 E CA 1.401 57.552 56.400 -0.416 0.000 0.800 202 E CB -0.092 29.511 29.700 -0.163 0.000 0.746 202 E HN 0.714 nan 8.360 nan 0.000 0.452 203 E N 0.269 120.141 120.200 -0.547 0.000 2.058 203 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 203 E C 2.076 178.591 176.600 -0.142 0.000 0.997 203 E CA 1.330 57.364 56.400 -0.609 0.000 0.801 203 E CB -0.008 29.171 29.700 -0.868 0.000 0.746 203 E HN 0.200 nan 8.360 nan 0.000 0.450 204 I N 1.271 121.796 120.570 -0.075 0.000 2.179 204 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 204 I C 2.249 178.496 176.117 0.217 0.000 1.088 204 I CA 1.638 63.000 61.300 0.105 0.000 1.357 204 I CB -1.894 36.173 38.000 0.113 0.000 1.051 204 I HN 0.318 nan 8.210 nan 0.000 0.409 205 H N 0.665 119.748 119.070 0.021 0.000 2.319 205 H HA -0.195 4.359 4.556 -0.003 0.000 0.297 205 H C 1.905 177.283 175.328 0.083 0.000 1.097 205 H CA 1.222 57.298 56.048 0.047 0.000 1.285 205 H CB 0.011 29.790 29.762 0.028 0.000 1.368 205 H HN 0.372 nan 8.280 nan 0.000 0.495 206 D N 0.854 121.371 120.400 0.196 0.000 2.116 206 D HA -0.152 4.487 4.640 -0.003 0.000 0.193 206 D C 2.262 178.716 176.300 0.256 0.000 0.998 206 D CA 1.069 55.174 54.000 0.175 0.000 0.836 206 D CB -0.221 40.631 40.800 0.087 0.000 0.951 206 D HN 0.399 nan 8.370 nan 0.000 0.449 207 I N 1.016 121.719 120.570 0.222 0.000 2.226 207 I HA -0.178 3.991 4.170 -0.003 0.000 0.245 207 I C 2.637 178.950 176.117 0.326 0.000 1.100 207 I CA 1.352 62.798 61.300 0.244 0.000 1.374 207 I CB -0.481 37.654 38.000 0.225 0.000 1.057 207 I HN 0.009 nan 8.210 nan 0.000 0.413 208 G N 0.401 109.362 108.800 0.270 0.000 2.402 208 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.216 208 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.216 208 G C 1.866 176.897 174.900 0.218 0.000 1.162 208 G CA 0.810 46.050 45.100 0.234 0.000 0.777 208 G HN 0.483 nan 8.290 nan 0.000 0.539 209 A N 0.295 123.247 122.820 0.219 0.000 1.851 209 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 209 A C 2.165 179.886 177.584 0.229 0.000 1.195 209 A CA 1.735 53.887 52.037 0.192 0.000 0.622 209 A CB -1.069 18.050 19.000 0.198 0.000 0.831 209 A HN 0.538 nan 8.150 nan 0.000 0.444 210 W N 0.543 121.910 121.300 0.111 0.000 2.305 210 W HA -0.247 4.411 4.660 -0.003 0.000 0.308 210 W C 1.903 178.465 176.519 0.071 0.000 1.226 210 W CA 2.293 59.696 57.345 0.097 0.000 1.253 210 W CB -0.334 29.192 29.460 0.110 0.000 1.146 210 W HN 0.302 nan 8.180 nan 0.000 0.507 211 L N -0.109 121.310 121.223 0.326 0.000 2.005 211 L HA -0.207 4.131 4.340 -0.003 0.000 0.207 211 L C 2.679 179.563 176.870 0.024 0.000 1.072 211 L CA 1.779 56.718 54.840 0.166 0.000 0.744 211 L CB -0.940 41.285 42.059 0.277 0.000 0.895 211 L HN -0.132 nan 8.230 nan 0.000 0.433 212 R N -0.053 120.485 120.500 0.064 0.000 2.154 212 R HA -0.231 4.107 4.340 -0.003 0.000 0.248 212 R C 2.262 178.543 176.300 -0.031 0.000 1.155 212 R CA 1.471 57.586 56.100 0.025 0.000 0.979 212 R CB -0.230 30.095 30.300 0.042 0.000 0.869 212 R HN 0.249 nan 8.270 nan 0.000 0.452 213 K N 0.061 120.417 120.400 -0.073 0.000 2.288 213 K HA -0.048 4.270 4.320 -0.003 0.000 0.201 213 K C 1.521 178.003 176.600 -0.196 0.000 1.048 213 K CA 0.974 57.185 56.287 -0.127 0.000 0.956 213 K CB 0.276 32.684 32.500 -0.154 0.000 0.746 213 K HN 0.107 nan 8.250 nan 0.000 0.461 214 R N -0.973 119.372 120.500 -0.259 0.000 2.373 214 R HA 0.276 4.614 4.340 -0.003 0.000 0.221 214 R C 0.295 176.498 176.300 -0.161 0.000 0.893 214 R CA -0.101 55.832 56.100 -0.279 0.000 1.049 214 R CB 0.694 30.682 30.300 -0.519 0.000 1.119 214 R HN 0.025 nan 8.270 nan 0.000 0.535 215 L N 0.000 121.163 121.223 -0.101 0.000 2.949 215 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 215 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 215 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502